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 2023.03.30 10:16:31 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_0.08_D2_normal_750_321_e4 PREC = Normal ENCUT = 750 IBRION = 2 NSW = 200 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-04 EDIFFG = -0.080000000000000002 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_0.08_D2_normal_750_321_e4 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 = 604800 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 14040 dimension x,y,z NGX = 48 NGY = 70 NGZ = 180 dimension x,y,z NGXF= 96 NGYF= 140 NGZF= 360 support grid NGXF= 96 NGYF= 140 NGZF= 360 ions per type = 4 4 40 48 NGX,Y,Z is equivalent to a cutoff of 11.07, 11.75, 11.51 a.u. NGXF,Y,Z is equivalent to a cutoff of 22.13, 23.51, 23.02 a.u. SYSTEM = M6_001_0.08_D2_normal_750_321_e4 POSCAR = M6_001_0.08_D2_normal_750_321_e4 Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal 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-03 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 = -.8E-01 stopping-criterion for IOM NSW = 200 number of steps for IOM NBLOCK = 1; KBLOCK = 200 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-06 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 WARNING: aliasing errors must be expected set NGY to 90 to avoid them WARNING: aliasing errors must be expected set NGZ to 240 to avoid them 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 389970. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 277299. kBytes fftplans : 7591. kBytes grid : 35180. kBytes one-center: 778. kBytes wavefun : 39122. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 45 NGZ =117 (NGX = 96 NGY =140 NGZ =360) 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 704 (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) : 0.3156629E+04 (-0.1659652E+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 = 1092.78464666 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.01924363 eigenvalues EBANDS = -1089.13084318 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3156.62891639 eV energy without entropy = 3156.64816002 energy(sigma->0) = 3156.63853820 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) :-0.3237515E+04 (-0.3096424E+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 = 1092.78464666 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4326.66486152 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -80.88585833 eV energy without entropy = -80.88585833 energy(sigma->0) = -80.88585833 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4686020E+03 (-0.4662857E+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 = 1092.78464666 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4795.26685324 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -549.48785005 eV energy without entropy = -549.48785005 energy(sigma->0) = -549.48785005 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.9640225E+01 (-0.9601830E+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 = 1092.78464666 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4804.90707781 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -559.12807461 eV energy without entropy = -559.12807461 energy(sigma->0) = -559.12807461 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.2159922E+00 (-0.2155830E+00) number of electron 320.0000020 magnetization augmentation part 29.7489471 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 = 1092.78464666 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4805.12307003 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -559.34406683 eV energy without entropy = -559.34406683 energy(sigma->0) = -559.34406683 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.6109499E+02 (-0.2089309E+02) number of electron 320.0000018 magnetization augmentation part 24.6972057 magnetization Broyden mixing: rms(total) = 0.43603E+01 rms(broyden)= 0.43603E+01 rms(prec ) = 0.44000E+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 = -88135.77262972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1136.80917376 PAW double counting = 22411.29965768 -22276.13585706 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4059.44265049 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -498.24908127 eV energy without entropy = -498.24908127 energy(sigma->0) = -498.24908127 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1321217E+01 (-0.1981177E+01) number of electron 320.0000016 magnetization augmentation part 23.1756550 magnetization Broyden mixing: rms(total) = 0.25125E+01 rms(broyden)= 0.25125E+01 rms(prec ) = 0.28855E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2888 0.8797 1.6978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88336.57760313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1146.13838027 PAW double counting = 30539.24760195 -30402.76024678 entropy T*S EENTRO = -0.05485370 eigenvalues EBANDS = -3870.55680111 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.57029793 eV energy without entropy = -499.51544423 energy(sigma->0) = -499.54287108 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.3948766E+01 (-0.6969686E+01) number of electron 320.0000015 magnetization augmentation part 24.7546549 magnetization Broyden mixing: rms(total) = 0.15265E+01 rms(broyden)= 0.15264E+01 rms(prec ) = 0.16538E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2203 2.2302 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 = -88230.07160253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1142.53366669 PAW double counting = 32104.44589151 -31966.45870151 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3978.96154289 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -503.51906416 eV energy without entropy = -503.51906416 energy(sigma->0) = -503.51906416 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.2186233E+01 (-0.4832034E+00) number of electron 320.0000016 magnetization augmentation part 24.6956763 magnetization Broyden mixing: rms(total) = 0.82425E+00 rms(broyden)= 0.82425E+00 rms(prec ) = 0.10097E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1825 2.2965 1.0860 0.7706 0.5770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88270.17827059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1145.28414347 PAW double counting = 34967.23709492 -34829.31630421 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3939.35271915 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -501.33283100 eV energy without entropy = -501.33283100 energy(sigma->0) = -501.33283100 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.3328973E+01 (-0.2321353E+00) number of electron 320.0000016 magnetization augmentation part 24.5654924 magnetization Broyden mixing: rms(total) = 0.47999E+00 rms(broyden)= 0.47998E+00 rms(prec ) = 0.68981E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1155 2.3690 1.0929 0.8247 0.8247 0.4662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88316.61531047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.03787892 PAW double counting = 35197.70213427 -35060.15930951 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3890.96247624 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -498.00385847 eV energy without entropy = -498.00385847 energy(sigma->0) = -498.00385847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1026561E+01 (-0.7479658E-01) number of electron 320.0000016 magnetization augmentation part 24.5695241 magnetization Broyden mixing: rms(total) = 0.40402E+00 rms(broyden)= 0.40402E+00 rms(prec ) = 0.61583E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0978 2.2327 1.0970 0.5177 0.7670 0.9861 0.9861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88334.04676748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.45413748 PAW double counting = 35260.90470669 -35123.41490946 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3872.86768916 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.97729736 eV energy without entropy = -496.97729736 energy(sigma->0) = -496.97729736 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1076996E+01 (-0.1184046E-01) number of electron 320.0000016 magnetization augmentation part 24.5516266 magnetization Broyden mixing: rms(total) = 0.40424E+00 rms(broyden)= 0.40424E+00 rms(prec ) = 0.59822E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2471 2.1472 1.5137 1.5137 1.3784 0.4962 0.8402 0.8402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88349.24761179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.62281275 PAW double counting = 35075.75260205 -34938.42493299 entropy T*S EENTRO = -0.00012632 eigenvalues EBANDS = -3856.59626999 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.90030173 eV energy without entropy = -495.90017541 energy(sigma->0) = -495.90023857 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.1770286E+01 (-0.4478913E-01) number of electron 320.0000017 magnetization augmentation part 23.6699595 magnetization Broyden mixing: rms(total) = 0.10858E+01 rms(broyden)= 0.10857E+01 rms(prec ) = 0.14630E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0812 2.2008 1.3157 1.3157 1.5246 0.5004 0.8629 0.8629 0.0668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88391.76060973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1148.24861884 PAW double counting = 34988.74804642 -34851.63216482 entropy T*S EENTRO = -0.02609290 eigenvalues EBANDS = -3816.24161008 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.67058770 eV energy without entropy = -497.64449480 energy(sigma->0) = -497.65754125 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1181870E+01 (-0.5012852E-01) number of electron 320.0000015 magnetization augmentation part 23.7724312 magnetization Broyden mixing: rms(total) = 0.99455E+00 rms(broyden)= 0.99455E+00 rms(prec ) = 0.13030E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9657 2.2015 1.5131 1.3032 1.3032 0.8647 0.8647 0.5003 0.0705 0.0705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88383.58526400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1148.15544118 PAW double counting = 35010.71822363 -34873.56035699 entropy T*S EENTRO = -0.01522944 eigenvalues EBANDS = -3823.19475664 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.48871770 eV energy without entropy = -496.47348825 energy(sigma->0) = -496.48110298 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1598282E+00 (-0.2728535E-02) number of electron 320.0000016 magnetization augmentation part 23.8068369 magnetization Broyden mixing: rms(total) = 0.93272E+00 rms(broyden)= 0.93272E+00 rms(prec ) = 0.12183E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8704 2.2018 1.5119 1.3038 1.3038 0.8645 0.8645 0.5003 0.0648 0.0648 0.0234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88382.48077666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1148.13843673 PAW double counting = 35011.94356560 -34874.78097576 entropy T*S EENTRO = -0.02678681 eigenvalues EBANDS = -3824.11557719 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.32888952 eV energy without entropy = -496.30210271 energy(sigma->0) = -496.31549611 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.1881823E-03 (-0.1061637E-03) number of electron 320.0000016 magnetization augmentation part 23.8070487 magnetization Broyden mixing: rms(total) = 0.93207E+00 rms(broyden)= 0.93207E+00 rms(prec ) = 0.12173E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8275 2.2041 1.4984 1.3105 1.3105 0.8630 0.8630 0.5002 0.1531 0.1531 0.1234 0.1234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88382.40589912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1148.13675724 PAW double counting = 35011.26399135 -34874.10153681 entropy T*S EENTRO = -0.02672795 eigenvalues EBANDS = -3824.18888697 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.32907770 eV energy without entropy = -496.30234975 energy(sigma->0) = -496.31571372 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.3136338E-01 (-0.1131044E-03) number of electron 320.0000016 magnetization augmentation part 23.8202521 magnetization Broyden mixing: rms(total) = 0.90554E+00 rms(broyden)= 0.90554E+00 rms(prec ) = 0.11824E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8145 2.2127 1.4234 1.3182 1.3182 0.8577 0.8577 0.5015 0.3849 0.3849 0.2043 0.2043 0.1059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88382.23944997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1148.13456590 PAW double counting = 35012.43411624 -34875.27004405 entropy T*S EENTRO = -0.03138446 eigenvalues EBANDS = -3824.31874255 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.29771432 eV energy without entropy = -496.26632986 energy(sigma->0) = -496.28202209 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) : 0.8600593E+00 (-0.1273607E-01) number of electron 320.0000016 magnetization augmentation part 23.9593644 magnetization Broyden mixing: rms(total) = 0.63643E+00 rms(broyden)= 0.63642E+00 rms(prec ) = 0.82267E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8090 2.2351 1.4728 1.1775 1.1775 0.8649 0.8649 0.6341 0.6341 0.5076 0.3054 0.3054 0.2435 0.0946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88373.10106186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.97618643 PAW double counting = 35020.90054598 -34883.68385645 entropy T*S EENTRO = -0.05068893 eigenvalues EBANDS = -3832.47200475 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.43765500 eV energy without entropy = -495.38696607 energy(sigma->0) = -495.41231053 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.1043841E+00 (-0.1140902E+00) number of electron 320.0000016 magnetization augmentation part 24.4904067 magnetization Broyden mixing: rms(total) = 0.31556E+00 rms(broyden)= 0.31545E+00 rms(prec ) = 0.45009E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8493 2.2589 1.6069 1.4047 1.4047 0.9182 0.9182 0.5971 0.5971 0.6976 0.5192 0.2982 0.2982 0.2764 0.0943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88359.89609835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.74599372 PAW double counting = 35026.57600634 -34889.26973386 entropy T*S EENTRO = -0.02218005 eigenvalues EBANDS = -3845.46048329 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.33327092 eV energy without entropy = -495.31109087 energy(sigma->0) = -495.32218089 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.2633790E-01 (-0.1939844E-01) number of electron 320.0000016 magnetization augmentation part 24.4841270 magnetization Broyden mixing: rms(total) = 0.40459E+00 rms(broyden)= 0.40458E+00 rms(prec ) = 0.52004E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8674 2.3901 1.9411 1.3243 1.3243 1.0246 0.6109 0.6109 0.7832 0.7832 0.6613 0.5608 0.3049 0.3049 0.2914 0.0943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88362.46785630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.74718786 PAW double counting = 35006.32715006 -34869.01591932 entropy T*S EENTRO = -0.02289521 eigenvalues EBANDS = -3842.86782468 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.30693302 eV energy without entropy = -495.28403780 energy(sigma->0) = -495.29548541 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1255053E+00 (-0.2095994E-02) number of electron 320.0000016 magnetization augmentation part 24.3065561 magnetization Broyden mixing: rms(total) = 0.30299E+00 rms(broyden)= 0.30299E+00 rms(prec ) = 0.31778E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8167 2.3954 1.9326 1.3219 1.3219 1.0296 0.6185 0.6185 0.7721 0.7721 0.6248 0.5838 0.3044 0.3044 0.2918 0.0942 0.0813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88366.20427847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.82281512 PAW double counting = 34998.49657725 -34861.21187707 entropy T*S EENTRO = -0.07529183 eigenvalues EBANDS = -3839.00259730 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.18142774 eV energy without entropy = -495.10613590 energy(sigma->0) = -495.14378182 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.7220080E-02 (-0.8100472E-03) number of electron 320.0000016 magnetization augmentation part 24.3945181 magnetization Broyden mixing: rms(total) = 0.29293E+00 rms(broyden)= 0.29293E+00 rms(prec ) = 0.34885E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8224 2.4363 2.1445 1.2964 1.2964 0.6415 0.6415 1.0490 0.7945 0.7401 0.7401 0.5419 0.5419 0.2985 0.2985 0.2850 0.0943 0.1397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88365.18147355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.81266093 PAW double counting = 35000.40270857 -34863.11587027 entropy T*S EENTRO = -0.06130103 eigenvalues EBANDS = -3840.03859703 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.18864782 eV energy without entropy = -495.12734679 energy(sigma->0) = -495.15799730 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.6057919E-02 (-0.2659025E-02) number of electron 320.0000016 magnetization augmentation part 24.2261597 magnetization Broyden mixing: rms(total) = 0.27049E+00 rms(broyden)= 0.27048E+00 rms(prec ) = 0.30148E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7936 2.4906 2.2011 1.2525 1.2525 0.6473 0.6473 1.0415 0.8917 0.7007 0.7007 0.5203 0.4155 0.4155 0.3102 0.3102 0.3018 0.0942 0.0908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88367.47852011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.84012128 PAW double counting = 34981.49803485 -34844.22369555 entropy T*S EENTRO = -0.07164976 eigenvalues EBANDS = -3837.74010517 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.18258990 eV energy without entropy = -495.11094013 energy(sigma->0) = -495.14676502 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) :-0.2972061E-01 (-0.4997125E-02) number of electron 320.0000016 magnetization augmentation part 24.2197337 magnetization Broyden mixing: rms(total) = 0.28245E+00 rms(broyden)= 0.28245E+00 rms(prec ) = 0.30708E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7980 2.6078 2.1276 1.2900 1.2900 0.6504 0.6504 1.0724 0.7111 0.7111 0.7891 0.7891 0.7131 0.5584 0.3036 0.3036 0.2923 0.0942 0.1231 0.0841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88369.59549593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.86327589 PAW double counting = 34975.13952992 -34837.86858925 entropy T*S EENTRO = -0.07362886 eigenvalues EBANDS = -3835.67062684 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.21231050 eV energy without entropy = -495.13868164 energy(sigma->0) = -495.17549607 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1946854E-01 (-0.3256509E-02) number of electron 320.0000016 magnetization augmentation part 24.2215236 magnetization Broyden mixing: rms(total) = 0.15846E+00 rms(broyden)= 0.15845E+00 rms(prec ) = 0.18903E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7987 2.6681 2.1429 1.2961 1.2961 0.6457 0.6457 1.0830 0.7934 0.7934 0.8716 0.8716 0.7786 0.5256 0.3026 0.3026 0.3290 0.3057 0.1425 0.0942 0.0862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88368.83104599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.85949781 PAW double counting = 34977.58727000 -34840.31194284 entropy T*S EENTRO = -0.07300785 eigenvalues EBANDS = -3836.41683767 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.19284197 eV energy without entropy = -495.11983412 energy(sigma->0) = -495.15633804 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1457044E-01 (-0.7538426E-03) number of electron 320.0000016 magnetization augmentation part 24.2204600 magnetization Broyden mixing: rms(total) = 0.11871E+00 rms(broyden)= 0.11870E+00 rms(prec ) = 0.15523E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7802 2.6508 2.1380 1.3122 1.3122 1.0882 0.6440 0.6440 0.8163 0.8163 0.8533 0.8533 0.7683 0.5270 0.3691 0.3691 0.3047 0.3047 0.2943 0.1381 0.0942 0.0861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88369.62575577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.87065142 PAW double counting = 34973.23874466 -34835.96628880 entropy T*S EENTRO = -0.07153676 eigenvalues EBANDS = -3835.64645172 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.20741240 eV energy without entropy = -495.13587564 energy(sigma->0) = -495.17164402 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2799331E-02 (-0.1948873E-03) number of electron 320.0000016 magnetization augmentation part 24.2213682 magnetization Broyden mixing: rms(total) = 0.10492E+00 rms(broyden)= 0.10492E+00 rms(prec ) = 0.14411E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8107 2.7056 2.1495 1.3435 1.3435 1.1084 1.1084 0.6433 0.6433 1.0708 0.8509 0.8509 0.8005 0.5695 0.5695 0.5297 0.3033 0.3033 0.3193 0.3032 0.1394 0.0942 0.0861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88369.24892075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.86447467 PAW double counting = 34972.68334198 -34835.40832793 entropy T*S EENTRO = -0.06985977 eigenvalues EBANDS = -3836.01854584 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.20461307 eV energy without entropy = -495.13475330 energy(sigma->0) = -495.16968318 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.3196629E-02 (-0.9818683E-04) number of electron 320.0000016 magnetization augmentation part 24.2221445 magnetization Broyden mixing: rms(total) = 0.98603E-01 rms(broyden)= 0.98602E-01 rms(prec ) = 0.13889E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8521 2.6614 2.1467 1.6287 1.6287 1.2918 1.2918 0.6432 0.6432 1.0988 0.9507 0.7907 0.7907 0.7349 0.7349 0.5020 0.5020 0.3035 0.3035 0.2989 0.3317 0.1393 0.0942 0.0861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88368.81459209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.85389394 PAW double counting = 34971.04816394 -34833.76651497 entropy T*S EENTRO = -0.06905045 eigenvalues EBANDS = -3836.44654138 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.20141644 eV energy without entropy = -495.13236599 energy(sigma->0) = -495.16689122 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2618561E-01 (-0.2634821E-03) number of electron 320.0000016 magnetization augmentation part 24.2245231 magnetization Broyden mixing: rms(total) = 0.90253E-01 rms(broyden)= 0.90252E-01 rms(prec ) = 0.12965E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8763 2.6020 2.3141 1.8208 1.8208 1.2887 1.2887 0.6432 0.6432 1.0592 1.0592 0.8140 0.8140 0.8949 0.8949 0.5064 0.5004 0.5004 0.3034 0.3034 0.3406 0.2988 0.1393 0.0942 0.0861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88366.58969422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.81862940 PAW double counting = 34970.84147733 -34833.54442798 entropy T*S EENTRO = -0.06877418 eigenvalues EBANDS = -3838.62566575 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.17523083 eV energy without entropy = -495.10645665 energy(sigma->0) = -495.14084374 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1541033E-01 (-0.2127790E-02) number of electron 320.0000016 magnetization augmentation part 24.2727288 magnetization Broyden mixing: rms(total) = 0.25545E-01 rms(broyden)= 0.25539E-01 rms(prec ) = 0.31772E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8794 2.4971 2.4971 1.8500 1.8500 1.2851 1.2851 1.1994 1.1994 0.6432 0.6432 0.8261 0.8261 0.8699 0.8699 0.5414 0.5414 0.5233 0.4712 0.3034 0.3034 0.3423 0.2987 0.1393 0.0942 0.0861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88364.91284780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.79481674 PAW double counting = 34966.39314797 -34829.09160379 entropy T*S EENTRO = -0.07459423 eigenvalues EBANDS = -3840.26196395 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.15982050 eV energy without entropy = -495.08522626 energy(sigma->0) = -495.12252338 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.7618971E-03 (-0.1166701E-03) number of electron 320.0000016 magnetization augmentation part 24.2609120 magnetization Broyden mixing: rms(total) = 0.33968E-01 rms(broyden)= 0.33967E-01 rms(prec ) = 0.48578E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8850 2.5175 2.5175 1.9949 1.9949 1.2889 1.2889 1.1925 1.1925 0.6431 0.6431 0.9196 0.9196 0.8087 0.8087 0.6070 0.6070 0.4993 0.5006 0.5006 0.3034 0.3034 0.3402 0.2988 0.1393 0.0942 0.0861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88364.90664261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.79644951 PAW double counting = 34963.86007583 -34826.56328734 entropy T*S EENTRO = -0.07317415 eigenvalues EBANDS = -3840.26722820 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.16058239 eV energy without entropy = -495.08740824 energy(sigma->0) = -495.12399532 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.8877681E-03 (-0.2449697E-03) number of electron 320.0000016 magnetization augmentation part 24.3178872 magnetization Broyden mixing: rms(total) = 0.50379E-01 rms(broyden)= 0.50376E-01 rms(prec ) = 0.72476E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9119 2.3732 2.3732 2.0411 2.0411 1.2883 1.2883 1.4481 1.3011 1.3011 0.6431 0.6431 0.8528 0.8528 0.8777 0.8777 0.7281 0.6363 0.5185 0.5185 0.4519 0.3034 0.3034 0.3409 0.2988 0.1393 0.0942 0.0861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88363.87458838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.78339551 PAW double counting = 34961.31028941 -34824.01292365 entropy T*S EENTRO = -0.07178727 eigenvalues EBANDS = -3841.28908034 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.16147016 eV energy without entropy = -495.08968289 energy(sigma->0) = -495.12557652 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1232980E-03 (-0.7975388E-04) number of electron 320.0000016 magnetization augmentation part 24.3112547 magnetization Broyden mixing: rms(total) = 0.40947E-01 rms(broyden)= 0.40946E-01 rms(prec ) = 0.58584E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9332 2.7806 2.7806 1.7843 1.7843 1.7384 1.2869 1.2869 1.3879 1.3879 0.6431 0.6431 1.0331 0.8519 0.8519 0.8612 0.8612 0.5708 0.5708 0.4961 0.4814 0.4814 0.3034 0.3034 0.3403 0.2988 0.1393 0.0942 0.0861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88363.60952972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.78257644 PAW double counting = 34961.87804923 -34824.58210312 entropy T*S EENTRO = -0.07114622 eigenvalues EBANDS = -3841.55241805 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.16134686 eV energy without entropy = -495.09020064 energy(sigma->0) = -495.12577375 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.7427766E-03 (-0.5397670E-04) number of electron 320.0000016 magnetization augmentation part 24.2794003 magnetization Broyden mixing: rms(total) = 0.28158E-01 rms(broyden)= 0.28154E-01 rms(prec ) = 0.30010E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9615 3.1676 3.1676 1.6492 1.6492 1.8609 1.8609 1.2856 1.2856 0.6431 0.6431 1.1235 1.1235 0.8307 0.8307 0.8289 0.8289 0.7447 0.6525 0.6525 0.5009 0.5009 0.4866 0.3034 0.3034 0.3405 0.2988 0.1393 0.0942 0.0861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88363.66572879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.78677190 PAW double counting = 34959.52134655 -34822.22902936 entropy T*S EENTRO = -0.07126524 eigenvalues EBANDS = -3841.49592371 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.16060409 eV energy without entropy = -495.08933884 energy(sigma->0) = -495.12497146 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3150093E-05 (-0.1262658E-04) number of electron 320.0000016 magnetization augmentation part 24.2794003 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88363.45596431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.78600905 PAW double counting = 34960.39134125 -34823.09788607 entropy T*S EENTRO = -0.07176396 eigenvalues EBANDS = -3841.70556776 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.16060724 eV energy without entropy = -495.08884328 energy(sigma->0) = -495.12472526 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2139 2 -41.2140 3 -44.6483 4 -44.6483 5 -99.4527 6 -96.5530 7 -99.4527 8 -96.5531 9 -79.2284 10 -76.4347 11 -79.2283 12 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----------------------------------------------------------------------------------------------- 0.659E+02 -.819E+01 -.137E+03 -.405E-12 0.100E-12 0.161E-11 -.663E+02 0.753E+01 0.124E+03 0.423E+00 0.676E+00 0.130E+02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 15.29500 -0.050837 -0.001223 -1.013096 3.60523 4.95029 15.29500 -0.050837 -0.001223 -1.013096 6.76878 8.91053 21.27450 -0.085334 0.131438 -1.116897 3.16354 3.96024 21.27450 -0.085334 0.131438 -1.116897 3.21976 8.12708 18.24119 -0.056904 -0.082865 -1.782243 3.99071 1.77351 12.34881 -0.433837 0.267463 -1.230348 6.82500 3.17678 18.24119 -0.056904 -0.082865 -1.782243 0.38547 6.72381 12.34881 -0.433837 0.267463 -1.230348 0.68005 2.16771 18.54004 0.111097 -0.073533 0.558616 6.53042 7.73288 12.04996 0.493113 -0.310188 0.209192 4.28528 7.11801 18.54004 0.111097 -0.073533 0.558616 2.92519 2.78258 12.04996 0.493113 -0.310188 0.209192 3.17987 9.14719 19.31135 -0.016382 0.514295 0.950041 4.03060 0.75340 11.27865 0.013268 0.412535 0.438697 6.78510 4.19690 19.31135 -0.016382 0.514295 0.950041 0.42537 5.70369 11.27865 0.013268 0.412535 0.438697 3.53700 8.77326 16.92067 -0.076169 -0.254391 0.967016 3.67347 1.12733 13.66933 0.013964 -0.271828 0.958465 7.14224 3.82296 16.92067 -0.076169 -0.254391 0.967016 0.06823 6.07763 13.66933 0.013964 -0.271828 0.958465 1.89539 7.44548 18.12294 0.062117 0.097101 0.545919 5.31508 2.45511 12.46706 -0.026538 0.030227 0.259456 5.50062 2.49518 18.12294 0.062117 0.097101 0.545919 1.70985 7.40541 12.46706 -0.026538 0.030227 0.259456 1.58847 0.70781 16.38946 0.071695 -0.002633 0.381689 5.62200 9.19278 14.20054 0.045197 0.076838 0.507611 5.19370 5.65810 16.38946 0.071695 -0.002633 0.381689 2.01677 4.24249 14.20054 0.045197 0.076838 0.507611 2.37590 5.00233 16.95806 -0.047568 -0.041137 0.464209 4.83457 4.89826 13.63194 -0.063514 -0.050677 0.485903 5.98113 0.05203 16.95806 -0.047568 -0.041137 0.464209 1.22934 9.84856 13.63194 -0.063514 -0.050677 0.485903 0.40072 7.92713 15.79183 0.115458 0.125797 0.653297 6.80975 1.97346 14.79817 0.011008 -0.034144 0.603632 4.00595 2.97683 15.79183 0.115458 0.125797 0.653297 3.20452 6.92376 14.79817 0.011008 -0.034144 0.603632 1.05854 0.31322 20.53549 -0.129774 0.049907 0.486518 1.05854 7.60726 22.01351 0.345040 -0.036342 0.610566 4.66378 5.26351 20.53549 -0.129774 0.049907 0.486518 4.66378 2.65696 22.01351 0.345040 -0.036342 0.610566 1.77318 5.28445 20.52403 0.156665 0.062098 0.508247 1.77318 2.63602 22.02497 -0.210976 0.361153 0.621467 5.37842 0.33415 20.52403 0.156665 0.062098 0.508247 5.37842 7.58632 22.02497 -0.210976 0.361153 0.621467 3.18250 5.10815 22.97910 0.197749 0.111952 0.214595 3.18250 2.81232 19.56990 0.010602 0.060636 0.487004 6.78774 0.15786 22.97910 0.197749 0.111952 0.214595 6.78774 7.76261 19.56990 0.010602 0.060636 0.487004 1.35905 1.22616 17.19492 0.094328 -0.087686 -0.226233 5.85142 8.67443 13.39508 -0.034839 -0.169862 -0.369224 4.96429 6.17645 17.19492 0.094328 -0.087686 -0.226233 2.24618 3.72414 13.39508 -0.034839 -0.169862 -0.369224 2.33469 0.09726 16.61138 -0.100819 0.121081 -0.164395 4.87578 9.80333 13.97862 -0.049824 0.056361 -0.175096 5.93992 5.04756 16.61138 -0.100819 0.121081 -0.164395 1.27055 4.85303 13.97862 -0.049824 0.056361 -0.175096 1.51617 4.51888 16.87672 0.081702 0.045842 -0.179110 5.69430 5.38171 13.71328 0.061115 0.087821 -0.214199 5.12141 9.46917 16.87672 0.081702 0.045842 -0.179110 2.08906 0.43142 13.71328 0.061115 0.087821 -0.214199 2.18513 5.81929 17.47167 -0.023045 -0.068606 -0.184874 5.02534 4.08130 13.11833 0.009683 -0.048538 -0.217412 5.79037 0.86900 17.47167 -0.023045 -0.068606 -0.184874 1.42010 9.03159 13.11833 0.009683 -0.048538 -0.217412 0.98930 7.66266 16.53308 -0.143501 0.022218 -0.407988 6.22117 2.23793 14.05692 -0.023990 0.015724 -0.408540 4.59454 2.71236 16.53308 -0.143501 0.022218 -0.407988 2.61593 7.18823 14.05692 -0.023990 0.015724 -0.408540 0.26598 7.16896 15.18459 -0.025236 -0.249356 -0.451306 6.94449 2.73163 15.40541 -0.012419 -0.101943 -0.369139 3.87121 2.21866 15.18459 -0.025236 -0.249356 -0.451306 3.33926 7.68193 15.40541 -0.012419 -0.101943 -0.369139 0.70634 0.92153 19.83272 -0.072961 0.165043 -0.317992 0.70634 6.99895 22.71628 -0.035831 0.216209 -0.139759 4.31157 5.87182 19.83272 -0.072961 0.165043 -0.317992 4.31157 2.04865 22.71628 -0.035831 0.216209 -0.139759 1.85955 9.79249 20.11583 0.258136 -0.134346 -0.290707 1.85955 8.02858 22.43317 -0.201405 -0.135038 -0.195308 5.46478 4.84219 20.11583 0.258136 -0.134346 -0.290707 5.46478 3.07828 22.43317 -0.201405 -0.135038 -0.195308 0.97219 4.95434 20.04907 -0.258207 -0.125508 -0.325163 0.97219 2.96614 22.49993 0.285446 -0.204086 -0.213422 4.57742 0.00404 20.04907 -0.258207 -0.125508 -0.325163 4.57742 7.91643 22.49993 0.285446 -0.204086 -0.213422 1.53959 6.13840 20.95581 0.048673 -0.147981 -0.305128 1.53959 1.78207 21.59319 -0.141944 -0.372318 -0.370355 5.14483 1.18810 20.95581 0.048673 -0.147981 -0.305128 5.14483 6.73237 21.59319 -0.141944 -0.372318 -0.370355 2.36713 5.22876 23.51604 0.161718 -0.016703 0.188042 2.36713 2.69171 19.03296 -0.148259 -0.017850 -0.198901 5.97237 0.27847 23.51604 0.161718 -0.016703 0.188042 5.97237 7.64200 19.03296 -0.148259 -0.017850 -0.198901 0.37130 0.21622 23.56161 -0.350314 0.010294 0.014906 0.37130 7.70425 18.98739 0.172652 -0.003251 -0.248251 3.97654 5.16651 23.56161 -0.350314 0.010294 0.014906 3.97654 2.75396 18.98739 0.172652 -0.003251 -0.248251 ----------------------------------------------------------------------------------- total drift: 0.020287 0.017762 -0.008385 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.1238742431 eV energy without entropy= -500.0521102849 energy(sigma->0) = -500.08799226 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1460330E+01 (-0.2799759E+02) number of electron 320.0000023 magnetization augmentation part 24.5394458 magnetization free energy = -0.493700274415E+03 energy without entropy= -0.493679472308E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.3253902E+01 (-0.1420299E+01) number of electron 320.0000020 magnetization augmentation part 23.6944288 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7003 0.7003 free energy = -0.496954176895E+03 energy without entropy= -0.496951239512E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) : 0.3504121E+00 (-0.6137829E+00) number of electron 320.0000023 magnetization augmentation part 24.6877448 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7818 1.2122 0.3514 free energy = -0.496603764771E+03 energy without entropy= -0.496603764771E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1090871E+01 (-0.1114127E+00) number of electron 320.0000023 magnetization augmentation part 24.5677881 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0147 0.4308 0.9067 1.7066 free energy = -0.495512893442E+03 energy without entropy= -0.495512893442E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1310688E+01 (-0.9048527E-01) number of electron 320.0000023 magnetization augmentation part 24.3990329 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7975 1.6906 0.8919 0.4376 0.1698 free energy = -0.494202205728E+03 energy without entropy= -0.494163562126E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.4545823E-01 (-0.2857229E-01) number of electron 320.0000023 magnetization augmentation part 24.3730827 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7544 1.7273 0.9625 0.4238 0.3291 0.3291 free energy = -0.494156747502E+03 energy without entropy= -0.494100269205E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.2202482E-02 (-0.1370079E-02) number of electron 320.0000023 magnetization augmentation part 24.3324881 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6784 1.7258 0.9625 0.4231 0.3749 0.3749 0.2095 free energy = -0.494154545019E+03 energy without entropy= -0.494090046773E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.3504960E-02 (-0.4715433E-03) number of electron 320.0000023 magnetization augmentation part 24.3652409 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5995 1.7215 0.9616 0.4278 0.3529 0.3529 0.1900 0.1900 free energy = -0.494158049980E+03 energy without entropy= -0.494101113432E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1915453E-02 (-0.2155946E-03) number of electron 320.0000023 magnetization augmentation part 24.3746374 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6951 1.6885 0.7619 0.7619 0.9662 0.5389 0.3878 0.3878 0.0676 free energy = -0.494159965433E+03 energy without entropy= -0.494105681515E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1883155E-01 (-0.5412187E-02) number of electron 320.0000023 magnetization augmentation part 24.1883940 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6842 1.6702 0.9975 0.9975 0.9683 0.5298 0.4327 0.4327 0.0705 0.0588 free energy = -0.494178796980E+03 energy without entropy= -0.494109020542E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1206783E-01 (-0.3866322E-01) number of electron 320.0000023 magnetization augmentation part 24.4279693 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7795 1.5730 1.5730 1.0995 1.0995 0.7671 0.7671 0.4046 0.3585 0.0880 0.0646 free energy = -0.494166729154E+03 energy without entropy= -0.494134255171E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1149291E-02 (-0.2642934E-01) number of electron 320.0000022 magnetization augmentation part 24.3953734 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7766 2.2834 1.5177 0.9714 0.9714 0.7965 0.7965 0.4002 0.3478 0.3052 0.0878 0.0645 free energy = -0.494165579863E+03 energy without entropy= -0.494123079135E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5353885E-02 (-0.2019728E-01) number of electron 320.0000022 magnetization augmentation part 24.3538685 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7223 2.2858 1.3855 0.9711 0.9711 0.8314 0.8314 0.3992 0.3706 0.3706 0.0645 0.0867 0.0999 free energy = -0.494170933748E+03 energy without entropy= -0.494121713696E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.8791241E-02 (-0.6906722E-03) number of electron 320.0000022 magnetization augmentation part 24.3948028 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7110 2.2866 0.9536 0.9536 1.1921 0.9053 0.9053 0.4974 0.4974 0.4119 0.3511 0.1364 0.0877 0.0645 free energy = -0.494162142507E+03 energy without entropy= -0.494115989848E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.8270610E-02 (-0.3580671E-03) number of electron 320.0000022 magnetization augmentation part 24.3778725 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7554 2.2424 1.1706 1.1706 1.0526 1.0526 1.0609 0.6773 0.6773 0.4116 0.4116 0.3644 0.1313 0.0876 0.0645 free energy = -0.494153871897E+03 energy without entropy= -0.494102268688E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5978848E-02 (-0.7134309E-03) number of electron 320.0000022 magnetization augmentation part 24.4329519 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7921 2.2692 1.3004 1.3004 1.3154 0.9699 0.9699 0.9117 0.9117 0.4610 0.4192 0.4192 0.3504 0.1313 0.0876 0.0645 free energy = -0.494159850746E+03 energy without entropy= -0.494123916917E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2051683E-01 (-0.3357604E-03) number of electron 320.0000022 magnetization augmentation part 24.3554548 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7928 2.3234 1.3515 1.3515 1.2714 1.1062 1.1062 0.8353 0.8353 0.5442 0.5442 0.3943 0.3943 0.3435 0.1313 0.0876 0.0645 free energy = -0.494139333912E+03 energy without entropy= -0.494081717470E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.7078771E-02 (-0.3661002E-03) number of electron 320.0000022 magnetization augmentation part 24.3452175 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7837 2.2959 1.4022 1.4022 1.2730 1.0506 1.0506 0.7891 0.7891 0.6631 0.6631 0.4869 0.4115 0.4115 0.3513 0.1313 0.0876 0.0645 free energy = -0.494132255141E+03 energy without entropy= -0.494072138768E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1898664E-02 (-0.1184546E-03) number of electron 320.0000022 magnetization augmentation part 24.3575051 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8565 2.3765 1.6990 1.6990 1.1815 1.1815 1.2920 0.8775 0.8775 0.9408 0.6508 0.6508 0.5421 0.4073 0.4073 0.3502 0.1313 0.0876 0.0645 free energy = -0.494130356477E+03 energy without entropy= -0.494072305579E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.6057580E-02 (-0.2302406E-03) number of electron 320.0000022 magnetization augmentation part 24.3307625 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8875 2.4508 2.0109 2.0109 1.2396 1.2396 1.2451 0.9798 0.9798 0.8889 0.7054 0.7054 0.5050 0.4506 0.4075 0.4075 0.3526 0.0645 0.0876 0.1313 free energy = -0.494124298897E+03 energy without entropy= -0.494061278398E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) : 0.4254390E-02 (-0.3905558E-03) number of electron 320.0000022 magnetization augmentation part 24.3269533 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9432 2.2265 2.2265 2.4909 1.2724 1.2724 1.4581 1.1150 1.1150 0.9704 0.7860 0.7860 0.6000 0.6000 0.4930 0.4091 0.4091 0.3510 0.0645 0.0876 0.1313 free energy = -0.494120044506E+03 energy without entropy= -0.494054303425E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1436813E-02 (-0.3816575E-03) number of electron 320.0000022 magnetization augmentation part 24.3223370 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9359 2.2249 2.2249 2.5383 1.2812 1.2812 1.3080 1.1505 1.1505 0.8723 0.8723 0.9084 0.6729 0.6729 0.5622 0.4818 0.4088 0.4088 0.3512 0.0645 0.0876 0.1313 free energy = -0.494118607693E+03 energy without entropy= -0.494049854711E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.5758114E-04 (-0.2693811E-04) number of electron 320.0000022 magnetization augmentation part 24.3223370 magnetization free energy = -0.494118550112E+03 energy without entropy= -0.494048503382E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1248 2 -41.1232 3 -44.4691 4 -44.4691 5 -99.4650 6 -96.3061 7 -99.4652 8 -96.3091 9 -78.9993 10 -76.3723 11 -78.9989 12 -76.3628 13 -78.5550 14 -76.2398 15 -78.5551 16 -76.2419 17 -79.7023 18 -76.0462 19 -79.7023 20 -76.0460 21 -79.1351 22 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0.0000 0.0000 band No. band energies occupation 1 -28.1695 2.00000 2 -28.1612 2.00000 3 -26.8606 2.00000 4 -26.8417 2.00000 5 -26.5260 2.00000 6 -26.5121 2.00000 7 -25.7075 2.00000 8 -25.7046 2.00000 9 -25.0155 2.00000 10 -25.0080 2.00000 11 -24.7796 2.00000 12 -24.7467 2.00000 13 -24.5977 2.00000 14 -24.5973 2.00000 15 -24.5633 2.00000 16 -24.4720 2.00000 17 -24.1432 2.00000 18 -24.1286 2.00000 19 -23.5733 2.00000 20 -23.5258 2.00000 21 -23.2005 2.00000 22 -23.1337 2.00000 23 -23.0410 2.00000 24 -23.0066 2.00000 25 -22.5693 2.00000 26 -22.5503 2.00000 27 -22.3699 2.00000 28 -22.3676 2.00000 29 -22.0624 2.00000 30 -22.0571 2.00000 31 -21.3819 2.00000 32 -21.3279 2.00000 33 -21.1649 2.00000 34 -21.1451 2.00000 35 -21.1135 2.00000 36 -21.1117 2.00000 37 -20.6959 2.00000 38 -20.6909 2.00000 39 -19.9186 2.00000 40 -19.8620 2.00000 41 -14.7430 2.00000 42 -14.7031 2.00000 43 -14.5583 2.00000 44 -14.5362 2.00000 45 -13.9290 2.00000 46 -13.6961 2.00000 47 -13.6038 2.00000 48 -13.5735 2.00000 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0.292114 0.206415 -0.156995 2.09201 0.43566 13.70295 0.124920 0.147271 -0.099830 2.18402 5.81598 17.46275 -0.259030 0.504709 0.243998 5.02580 4.07896 13.10784 -0.191717 0.385853 0.163526 5.78926 0.86569 17.46275 -0.259030 0.504709 0.243998 1.42057 9.02925 13.10784 -0.191717 0.385853 0.163526 0.98238 7.66373 16.51340 1.168161 -0.617295 1.238179 6.22001 2.23869 14.03721 0.645268 -0.377282 0.537742 4.58762 2.71343 16.51340 1.168161 -0.617295 1.238179 2.61477 7.18899 14.03721 0.645268 -0.377282 0.537742 0.26476 7.15693 15.16282 0.177341 0.812062 0.333318 6.94389 2.72671 15.38760 0.235344 0.981974 0.338361 3.87000 2.20663 15.16282 0.177341 0.812062 0.333318 3.33866 7.67701 15.38760 0.235344 0.981974 0.338361 0.70282 0.92949 19.81738 0.164080 -0.301040 0.434136 0.70461 7.00938 22.70954 -0.285472 -0.326221 0.616806 4.30805 5.87978 19.81738 0.164080 -0.301040 0.434136 4.30984 2.05908 22.70954 -0.285472 -0.326221 0.616806 1.87200 9.78600 20.10181 -0.108040 0.019173 -0.001166 1.84983 8.02206 22.42374 0.992387 0.434746 0.503633 5.47723 4.83571 20.10181 -0.108040 0.019173 -0.001166 5.45506 3.07177 22.42374 0.992387 0.434746 0.503633 0.95973 4.94828 20.03338 0.417806 0.052632 0.117611 0.98596 2.95629 22.48963 -1.591470 0.558504 0.820608 4.56497 -0.00201 20.03338 0.417806 0.052632 0.117611 4.59119 7.90659 22.48963 -1.591470 0.558504 0.820608 1.54194 6.13126 20.94109 -0.119018 0.784029 0.148813 1.53275 1.76411 21.57533 0.179677 1.002210 0.351506 5.14718 1.18096 20.94109 -0.119018 0.784029 0.148813 5.13798 6.71441 21.57533 0.179677 1.002210 0.351506 2.37493 5.22796 23.52511 0.226515 -0.052346 0.115424 2.35998 2.69085 19.02337 0.420727 0.075718 0.421072 5.98017 0.27766 23.52511 0.226515 -0.052346 0.115424 5.96521 7.64114 19.02337 0.420727 0.075718 0.421072 0.35440 0.21671 23.56233 0.635361 0.077141 0.723320 0.37963 7.70410 18.97541 -0.554694 0.091761 0.516148 3.95964 5.16701 23.56233 0.635361 0.077141 0.723320 3.98487 2.75380 18.97541 -0.554694 0.091761 0.516148 ----------------------------------------------------------------------------------- total drift: -0.012806 0.014097 -0.022822 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -499.0743488430 eV energy without entropy= -499.0043021130 energy(sigma->0) = -499.03932548 d Force =-0.1071651E+01[-0.392E+01, 0.177E+01] d Energy =-0.1049525E+01-0.221E-01 d Force = 0.5854274E+02[ 0.495E+02, 0.676E+02] d Ewald = 0.5855548E+02-0.127E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 1.049525 1 .order 1.071651 -1.772678 3.915979 (g-gl).g = 0.177E+01 g.g = 0.177E+01 gl.gl = 0.000E+00 g(Force) = 0.177E+01 g(Stress)= 0.000E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.31667 (harmonic = 0.31162) maximal distance =0.01477292 next E = -500.405250 (d E = -0.28138) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1115054E+01 (-0.1304871E+02) number of electron 320.0000013 magnetization augmentation part 24.1985657 magnetization free energy = -0.495233661548E+03 energy without entropy= -0.495177743077E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.1129561E+01 (-0.9534743E+00) number of electron 320.0000013 magnetization augmentation part 24.6278313 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7467 0.7467 free energy = -0.496363222737E+03 energy without entropy= -0.496363044949E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.5584647E+00 (-0.1485582E+00) number of electron 320.0000013 magnetization augmentation part 23.7303699 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5939 0.9584 0.2294 free energy = -0.496921687464E+03 energy without entropy= -0.496888926811E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.1272167E+01 (-0.2188288E+00) number of electron 320.0000013 magnetization augmentation part 24.4837512 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9073 1.6065 0.9303 0.1851 free energy = -0.495649519988E+03 energy without entropy= -0.495630309371E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) : 0.6890205E-01 (-0.9170512E-01) number of electron 320.0000014 magnetization augmentation part 24.2046192 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8050 1.7812 0.9503 0.1797 0.3088 free energy = -0.495580617934E+03 energy without entropy= -0.495540146888E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.2566277E+00 (-0.2414141E+00) number of electron 320.0000014 magnetization augmentation part 24.1452030 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7940 2.0962 1.0041 0.5723 0.1791 0.1183 free energy = -0.495837245662E+03 energy without entropy= -0.495825054211E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3091399E+00 (-0.1196563E-01) number of electron 320.0000013 magnetization augmentation part 24.2112458 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7954 2.2911 1.1110 0.5209 0.5209 0.1771 0.1512 free energy = -0.495528105721E+03 energy without entropy= -0.495489706834E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.5288663E-01 (-0.2598661E-01) number of electron 320.0000014 magnetization augmentation part 24.2157744 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7486 2.4336 1.1392 0.4996 0.4996 0.3399 0.1701 0.1584 free energy = -0.495475219091E+03 energy without entropy= -0.495416449880E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.4908565E-02 (-0.1978525E-01) number of electron 320.0000013 magnetization augmentation part 24.2156716 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6918 2.4553 1.1656 0.5498 0.5498 0.3496 0.1764 0.1438 0.1438 free energy = -0.495470310525E+03 energy without entropy= -0.495418609384E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2182250E-01 (-0.1185597E-02) number of electron 320.0000013 magnetization augmentation part 24.2358744 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7504 2.6478 1.3016 0.7884 0.7884 0.3338 0.3338 0.2232 0.1684 0.1684 free energy = -0.495448488027E+03 energy without entropy= -0.495382917650E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) : 0.4065135E-02 (-0.3303410E-02) number of electron 320.0000013 magnetization augmentation part 24.3017111 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8003 2.7859 1.3702 1.0106 1.0106 0.6046 0.3474 0.3474 0.1950 0.1657 0.1657 free energy = -0.495444422892E+03 energy without entropy= -0.495376732275E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1100740E-01 (-0.2236099E-02) number of electron 320.0000013 magnetization augmentation part 24.2306138 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8177 2.7354 1.8123 1.0370 1.0370 0.7293 0.4247 0.3397 0.3397 0.2055 0.1672 0.1672 free energy = -0.495455430288E+03 energy without entropy= -0.495393999353E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.6780988E-02 (-0.4151402E-02) number of electron 320.0000014 magnetization augmentation part 24.3554764 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7950 2.7623 1.7560 1.1183 1.0181 0.7209 0.7209 0.3352 0.3352 0.1675 0.1675 0.2190 0.2190 free energy = -0.495448649300E+03 energy without entropy= -0.495387355148E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.8038641E-02 (-0.2595581E-02) number of electron 320.0000013 magnetization augmentation part 24.2716265 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7827 2.7111 1.7871 1.2853 1.0398 0.6961 0.6961 0.4702 0.3532 0.3532 0.1674 0.1674 0.2239 0.2239 free energy = -0.495440610660E+03 energy without entropy= -0.495368888830E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.5999304E-03 (-0.1416532E-02) number of electron 320.0000013 magnetization augmentation part 24.3206680 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7567 2.6968 1.5320 1.5320 1.0213 0.6963 0.6963 0.5301 0.4165 0.3497 0.3497 0.1674 0.1674 0.2190 0.2190 free energy = -0.495441210590E+03 energy without entropy= -0.495370925604E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1621482E-02 (-0.1958296E-03) number of electron 320.0000013 magnetization augmentation part 24.2918907 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8184 2.6333 1.7095 1.7095 0.9694 0.9694 0.9556 0.7215 0.7215 0.4063 0.3534 0.3534 0.1674 0.1674 0.2193 0.2193 free energy = -0.495439589108E+03 energy without entropy= -0.495366842408E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4133997E-03 (-0.1109807E-03) number of electron 320.0000013 magnetization augmentation part 24.2940273 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8145 2.5565 1.8734 1.8734 1.0062 0.9507 0.9507 0.7751 0.7751 0.4522 0.3509 0.3509 0.3443 0.1674 0.1674 0.2192 0.2192 free energy = -0.495440002507E+03 energy without entropy= -0.495367583249E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.2953571E-03 (-0.1615122E-03) number of electron 320.0000013 magnetization augmentation part 24.2986859 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8426 2.7039 2.2452 1.4941 1.4941 1.0574 0.8155 0.8155 0.7441 0.7441 0.4205 0.3506 0.3506 0.1674 0.1674 0.2197 0.2197 0.3145 free energy = -0.495439707150E+03 energy without entropy= -0.495367208897E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.9193052E-05 (-0.8301344E-05) number of electron 320.0000013 magnetization augmentation part 24.2986859 magnetization free energy = -0.495439716343E+03 energy without entropy= -0.495366997854E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1780 2 -41.1779 3 -44.5936 4 -44.5936 5 -99.4383 6 -96.4701 7 -99.4382 8 -96.4691 9 -79.1457 10 -76.4170 11 -79.1458 12 -76.4179 13 -79.0936 14 -76.3144 15 -79.0935 16 -76.3117 17 -78.9833 18 -76.4144 19 -78.9831 20 -76.4131 21 -79.0698 22 -76.5012 23 -79.0697 24 -76.5010 25 -78.2105 26 -76.8064 27 -78.2104 28 -76.8060 29 -78.2792 30 -76.5726 31 -78.2794 32 -76.5728 33 -77.7844 34 -77.3507 35 -77.7843 36 -77.3511 37 -80.4465 38 -82.0548 39 -80.4465 40 -82.0548 41 -80.2279 42 -81.1862 43 -80.2279 44 -81.1862 45 -81.8935 46 -79.8256 47 -81.8935 48 -79.8257 49 -42.0921 50 -40.0496 51 -42.0920 52 -40.0489 53 -41.9030 54 -40.1704 55 -41.9029 56 -40.1698 57 -41.8323 58 -39.9241 59 -41.8325 60 -39.9243 61 -42.1315 62 -40.0509 63 -42.1317 64 -40.0506 65 -41.8727 66 -40.5451 67 -41.8724 68 -40.5454 69 -40.9435 70 -41.3705 71 -40.9433 72 -41.3711 73 -43.4999 74 -45.4922 75 -43.4999 76 -45.4922 77 -43.3145 78 -45.4700 79 -43.3145 80 -45.4700 81 -43.2462 82 -45.0609 83 -43.2463 84 -45.0609 85 -44.0610 86 -44.2198 87 -44.0610 88 -44.2198 89 -45.4320 90 -43.1551 91 -45.4320 92 -43.1551 93 -45.5265 94 -43.0440 95 -45.5265 96 -43.0440 E-fermi : -2.4842 XC(G=0): -4.4400 alpha+bet : -3.1374 Fermi energy: -2.4841753050 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.8146 2.00000 2 -27.8033 2.00000 3 -26.6887 2.00000 4 -26.6575 2.00000 5 -26.4605 2.00000 6 -26.4360 2.00000 7 -25.7763 2.00000 8 -25.7720 2.00000 9 -25.0271 2.00000 10 -24.9946 2.00000 11 -24.9917 2.00000 12 -24.9855 2.00000 13 -24.8139 2.00000 14 -24.7996 2.00000 15 -24.3908 2.00000 16 -24.3724 2.00000 17 -23.8305 2.00000 18 -23.7522 2.00000 19 -23.6897 2.00000 20 -23.6622 2.00000 21 -23.4943 2.00000 22 -23.4500 2.00000 23 -23.0032 2.00000 24 -22.9318 2.00000 25 -22.9105 2.00000 26 -22.8788 2.00000 27 -22.4419 2.00000 28 -22.4326 2.00000 29 -21.9945 2.00000 30 -21.9836 2.00000 31 -21.5095 2.00000 32 -21.4338 2.00000 33 -21.2900 2.00000 34 -21.2377 2.00000 35 -20.8609 2.00000 36 -20.8484 2.00000 37 -20.7956 2.00000 38 -20.7710 2.00000 39 -20.6045 2.00000 40 -20.5036 2.00000 41 -14.5820 2.00000 42 -14.5100 2.00000 43 -14.4034 2.00000 44 -14.3536 2.00000 45 -14.0253 2.00000 46 -13.7712 2.00000 47 -13.7045 2.00000 48 -13.6673 2.00000 49 -12.9545 2.00000 50 -12.9152 2.00000 51 -12.9013 2.00000 52 -12.6287 2.00000 53 -12.5047 2.00000 54 -12.4858 2.00000 55 -11.9062 2.00000 56 -11.7673 2.00000 57 -11.6773 2.00000 58 -11.5253 2.00000 59 -11.3183 2.00000 60 -11.2613 2.00000 61 -11.2148 2.00000 62 -11.1434 2.00000 63 -11.0877 2.00000 64 -11.0692 2.00000 65 -10.9812 2.00000 66 -10.9315 2.00000 67 -10.7566 2.00000 68 -10.7230 2.00000 69 -10.6861 2.00000 70 -10.6015 2.00000 71 -10.4542 2.00000 72 -10.3280 2.00000 73 -10.2289 2.00000 74 -10.1432 2.00000 75 -10.0165 2.00000 76 -9.9579 2.00000 77 -9.9537 2.00000 78 -9.7577 2.00000 79 -9.7553 2.00000 80 -9.6890 2.00000 81 -9.5807 2.00000 82 -9.4579 2.00000 83 -9.3436 2.00000 84 -9.2586 2.00000 85 -9.2491 2.00000 86 -9.0186 2.00000 87 -8.9882 2.00000 88 -8.9569 2.00000 89 -8.6284 2.00000 90 -8.5455 2.00000 91 -8.5250 2.00000 92 -8.3948 2.00000 93 -8.3138 2.00000 94 -8.1649 2.00000 95 -8.1312 2.00000 96 -8.1052 2.00000 97 -8.0585 2.00000 98 -7.8589 2.00000 99 -7.8483 2.00000 100 -7.8244 2.00000 101 -7.7556 2.00000 102 -7.7091 2.00000 103 -7.6667 2.00000 104 -7.6084 2.00000 105 -7.4986 2.00000 106 -7.4982 2.00000 107 -7.4546 2.00000 108 -7.4125 2.00000 109 -7.3966 2.00000 110 -7.3640 2.00000 111 -7.3335 2.00000 112 -7.2341 2.00000 113 -7.1894 2.00000 114 -7.0910 2.00000 115 -7.0146 2.00000 116 -6.9567 2.00000 117 -6.8740 2.00000 118 -6.8574 2.00000 119 -6.8143 2.00000 120 -6.6968 2.00000 121 -6.6612 2.00000 122 -6.6192 2.00000 123 -6.4098 2.00000 124 -6.2386 2.00000 125 -6.2286 2.00000 126 -6.0869 2.00000 127 -5.5999 2.00000 128 -5.5722 2.00000 129 -5.4609 2.00000 130 -5.4445 2.00000 131 -5.4152 2.00000 132 -5.3723 2.00000 133 -5.3130 2.00000 134 -5.3099 2.00000 135 -5.1934 2.00000 136 -5.1859 2.00000 137 -4.9715 2.00000 138 -4.7861 2.00000 139 -4.7734 2.00000 140 -4.7005 2.00000 141 -4.6328 2.00000 142 -4.6157 2.00000 143 -4.4650 2.00000 144 -4.4278 2.00000 145 -4.3350 2.00000 146 -4.3035 2.00000 147 -4.2246 2.00000 148 -4.2059 2.00000 149 -4.1347 2.00000 150 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Number of pair interactions contributing to vdW energy: 1289730 Edisp (eV): -4.96057 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77317.86983 77440.79595-83660.75285 -325.41040 1113.30854 391.17786 Hartree 82256.77385 82557.52751-76452.23329 -171.69967 513.82518 198.29511 E(xc) -1468.12503 -1469.83701 -1470.33765 -0.97251 3.47316 0.88335 Local ************************155837.69049 458.30040 -1467.55884 -536.64696 n-local -845.25130 -844.25904 -848.33654 0.55266 4.87403 1.38019 augment 207.74988 213.77883 214.68135 2.50617 -10.67214 -3.55104 Kinetic 6070.45233 6156.39339 6171.75519 35.90303 -157.91957 -51.88724 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.81341 -6.97973 -6.23902 0.03288 0.14269 -0.01748 ------------------------------------------------------------------------------------- Total 0.45404 1.65782 -1.03367 -0.78744 -0.52696 -0.36620 in kB 0.39193 1.43103 -0.89227 -0.67972 -0.45487 -0.31610 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 ----------------------------------------------------------------------------------------------- -.199E+00 -.113E+01 0.136E+03 0.139E+00 0.107E+01 -.138E+03 0.411E-01 0.486E-01 0.622E+00 0.178E-02 -.292E-02 0.923E-01 -.197E+00 -.114E+01 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-.452E-03 -.642E-02 -.389E+02 0.523E+01 -.306E+02 0.450E+02 -.569E+01 0.261E+02 -.619E+01 0.473E+00 0.448E+01 0.167E-03 -.331E-03 0.483E-01 -.691E+02 -.725E+01 -.228E+03 0.757E+02 0.778E+01 0.233E+03 -.670E+01 -.490E+00 -.468E+01 -.580E-02 -.430E-03 -.644E-02 -.389E+02 0.523E+01 -.306E+02 0.450E+02 -.569E+01 0.261E+02 -.619E+01 0.473E+00 0.448E+01 0.188E-03 0.609E-04 0.490E-01 ----------------------------------------------------------------------------------------------- 0.625E+02 -.110E+02 -.151E+03 0.256E-12 -.583E-12 -.315E-11 -.626E+02 0.108E+02 0.138E+03 0.889E-01 0.133E+00 0.121E+02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00078 -0.00002 15.27952 -0.017416 -0.015312 -0.828286 3.60446 4.95028 15.27952 -0.017416 -0.015312 -0.828286 6.76748 8.91254 21.25744 -0.068770 0.153459 -0.939245 3.16224 3.96224 21.25744 -0.068770 0.153459 -0.939245 3.21889 8.12581 18.21396 -0.044667 0.026980 1.032816 3.98408 1.77760 12.33002 0.029745 0.005575 0.366892 6.82413 3.17552 18.21396 -0.044667 0.026980 1.032816 0.37885 6.72789 12.33002 0.029745 0.005575 0.366892 0.68174 2.16659 18.54857 -0.060495 0.100892 0.265756 6.53796 7.72814 12.05316 -0.033898 0.171665 0.077785 4.28698 7.11688 18.54857 -0.060495 0.100892 0.265756 2.93272 2.77785 12.05316 -0.033898 0.171665 0.077785 3.17962 9.15505 19.32586 0.019364 -0.169231 0.014922 4.03080 0.75970 11.28535 0.045440 -0.109881 -0.106447 6.78485 4.20475 19.32586 0.019364 -0.169231 0.014922 0.42557 5.71000 11.28535 0.045440 -0.109881 -0.106447 3.53584 8.76937 16.93545 0.171564 0.219912 -0.263459 3.67368 1.12318 13.68397 0.108073 0.049553 0.222631 7.14107 3.81908 16.93545 0.171564 0.219912 -0.263459 0.06845 6.07348 13.68397 0.108073 0.049553 0.222631 1.89634 7.44696 18.13128 -0.025806 0.036873 0.319621 5.31468 2.45557 12.47103 -0.090908 0.020803 0.211677 5.50157 2.49667 18.13128 -0.025806 0.036873 0.319621 1.70944 7.40587 12.47103 -0.090908 0.020803 0.211677 1.58956 0.70777 16.39529 0.010544 -0.138433 -0.026045 5.62269 9.19396 14.20829 0.052650 -0.194924 -0.030930 5.19480 5.65806 16.39529 0.010544 -0.138433 -0.026045 2.01746 4.24366 14.20829 0.052650 -0.194924 -0.030930 2.37517 5.00170 16.96515 0.031285 -0.250669 0.272963 4.83360 4.89749 13.63937 0.051495 -0.238533 0.279172 5.98041 0.05140 16.96515 0.031285 -0.250669 0.272963 1.22837 9.84778 13.63937 0.051495 -0.238533 0.279172 0.40248 7.92905 15.80181 -0.361826 -0.124897 -0.198224 6.80992 1.97294 14.80740 -0.350130 -0.190673 -0.035394 4.00772 2.97875 15.80181 -0.361826 -0.124897 -0.198224 3.20469 6.92324 14.80740 -0.350130 -0.190673 -0.035394 1.05656 0.31398 20.54293 0.020450 0.182680 0.095581 1.06381 7.60670 22.02283 0.035063 0.015793 0.150666 4.66179 5.26427 20.54293 0.020450 0.182680 0.095581 4.66905 2.65640 22.02283 0.035063 0.015793 0.150666 1.77558 5.28540 20.53179 -0.148903 -0.320770 0.147274 1.76996 2.64154 22.03446 0.203710 -0.390879 0.023490 5.38081 0.33510 20.53179 -0.148903 -0.320770 0.147274 5.37519 7.59184 22.03446 0.203710 -0.390879 0.023490 3.18552 5.10986 22.98238 -0.109271 0.069793 -0.007670 3.18267 2.81325 19.57734 0.048953 -0.045520 -0.024791 6.79076 0.15957 22.98238 -0.109271 0.069793 -0.007670 6.78790 7.76354 19.57734 0.048953 -0.045520 -0.024791 1.36049 1.22482 17.19147 0.040466 0.079555 0.115251 5.85089 8.67184 13.38944 -0.100327 0.071395 0.074472 4.96573 6.17511 17.19147 0.040466 0.079555 0.115251 2.24565 3.72155 13.38944 -0.100327 0.071395 0.074472 2.33315 0.09911 16.60887 -0.052159 0.119052 -0.119336 4.87502 9.80419 13.97594 -0.042992 0.090780 -0.123514 5.93838 5.04941 16.60887 -0.052159 0.119052 -0.119336 1.26979 4.85389 13.97594 -0.042992 0.090780 -0.123514 1.51742 4.51958 16.87398 0.149896 0.096337 -0.167927 5.69523 5.38306 13.71001 0.092427 0.114143 -0.183705 5.12265 9.46987 16.87398 0.149896 0.096337 -0.167927 2.09000 0.43276 13.71001 0.092427 0.114143 -0.183705 2.18478 5.81824 17.46884 -0.095681 0.103166 -0.050109 5.02548 4.08056 13.11501 -0.057369 0.102071 -0.093996 5.79002 0.86795 17.46884 -0.095681 0.103166 -0.050109 1.42025 9.03085 13.11501 -0.057369 0.102071 -0.093996 0.98711 7.66299 16.52685 0.216219 -0.151284 0.062193 6.22080 2.23817 14.05068 0.221496 -0.122614 -0.077647 4.59235 2.71270 16.52685 0.216219 -0.151284 0.062193 2.61556 7.18847 14.05068 0.221496 -0.122614 -0.077647 0.26559 7.16515 15.17770 0.053433 0.154377 -0.160431 6.94430 2.73007 15.39977 0.058007 0.203240 -0.161780 3.87083 2.21485 15.17770 0.053433 0.154377 -0.160431 3.33907 7.68037 15.39977 0.058007 0.203240 -0.161780 0.70522 0.92405 19.82786 0.011875 0.001233 -0.065731 0.70579 7.00225 22.71414 -0.103147 0.057943 0.088609 4.31046 5.87434 19.82786 0.011875 0.001233 -0.065731 4.31103 2.05195 22.71414 -0.103147 0.057943 0.088609 1.86349 9.79043 20.11139 0.103556 -0.070381 -0.185950 1.85647 8.02651 22.43018 0.122733 0.014617 0.005513 5.46872 4.84014 20.11139 0.103556 -0.070381 -0.185950 5.46170 3.07622 22.43018 0.122733 0.014617 0.005513 0.96824 4.95242 20.04410 0.005641 -0.050715 -0.167355 0.97655 2.96302 22.49667 -0.219941 0.009399 0.076453 4.57348 0.00212 20.04410 0.005641 -0.050715 -0.167355 4.58178 7.91331 22.49667 -0.219941 0.009399 0.076453 1.54034 6.13614 20.95115 0.002577 0.129578 -0.163347 1.53743 1.77639 21.58754 -0.017108 0.137014 -0.116380 5.14557 1.18584 20.95115 0.002577 0.129578 -0.163347 5.14266 6.72668 21.58754 -0.017108 0.137014 -0.116380 2.36960 5.22851 23.51891 0.183576 -0.027616 0.165274 2.36487 2.69144 19.02992 0.049365 0.015206 0.005376 5.97484 0.27821 23.51891 0.183576 -0.027616 0.165274 5.97010 7.64173 19.02992 0.049365 0.015206 0.005376 0.36595 0.21638 23.56184 -0.063598 0.030676 0.219394 0.37394 7.70420 18.98360 -0.075189 0.028573 0.003917 3.97119 5.16667 23.56184 -0.063598 0.030676 0.219394 3.97918 2.75391 18.98360 -0.075189 0.028573 0.003917 ----------------------------------------------------------------------------------- total drift: 0.010268 -0.003465 -0.017607 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.4002870963 eV energy without entropy= -500.3275686075 energy(sigma->0) = -500.36392785 d Force = 0.1338622E+01[ 0.132E-02, 0.268E+01] d Energy = 0.1325938E+01 0.127E-01 d Force =-0.3805853E+02[-0.423E+02,-0.338E+02] d Ewald =-0.3806412E+02 0.558E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1736376E+00 (-0.5097358E+01) number of electron 319.9999996 magnetization augmentation part 24.3494333 magnetization free energy = -0.495613344721E+03 energy without entropy= -0.495552059189E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1003958E+01 (-0.1691679E+00) number of electron 319.9999998 magnetization augmentation part 23.8794468 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2344 0.2344 free energy = -0.496617302983E+03 energy without entropy= -0.496572875811E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.9066653E+00 (-0.5248106E-01) number of electron 319.9999996 magnetization augmentation part 24.3780190 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5725 0.9742 0.1707 free energy = -0.495710637671E+03 energy without entropy= -0.495657978509E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1999650E+00 (-0.1094377E+00) number of electron 319.9999997 magnetization augmentation part 24.1731199 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4886 1.1083 0.2178 0.1397 free energy = -0.495910602672E+03 energy without entropy= -0.495868472611E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1756913E+00 (-0.4253001E-01) number of electron 319.9999997 magnetization augmentation part 24.1734095 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4702 1.1809 0.4305 0.1641 0.1052 free energy = -0.495734911375E+03 energy without entropy= -0.495672388857E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.3256797E-01 (-0.3797204E-01) number of electron 319.9999997 magnetization augmentation part 24.3004511 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5907 1.4886 0.8789 0.3436 0.1546 0.0878 free energy = -0.495702343400E+03 energy without entropy= -0.495641930964E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.4745937E-02 (-0.7489011E-02) number of electron 319.9999996 magnetization augmentation part 24.3006172 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6567 2.0229 0.9730 0.3498 0.3498 0.1566 0.0883 free energy = -0.495697597463E+03 energy without entropy= -0.495629217306E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.2802879E-02 (-0.3939628E-02) number of electron 319.9999997 magnetization augmentation part 24.2887390 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6642 2.1517 0.9707 0.4989 0.4989 0.2846 0.1559 0.0884 free energy = -0.495694794584E+03 energy without entropy= -0.495631288251E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.3574497E-03 (-0.5855635E-02) number of electron 319.9999997 magnetization augmentation part 24.3120175 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6741 2.2674 0.7966 0.7966 0.4978 0.4978 0.2917 0.1560 0.0885 free energy = -0.495694437134E+03 energy without entropy= -0.495630765954E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2185653E-02 (-0.1664584E-02) number of electron 319.9999997 magnetization augmentation part 24.2248766 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6690 2.3382 0.9208 0.9208 0.5171 0.5171 0.0885 0.1561 0.2929 0.2694 free energy = -0.495692251481E+03 energy without entropy= -0.495621869454E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2575815E-02 (-0.1930106E-03) number of electron 319.9999997 magnetization augmentation part 24.2611077 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7033 2.4106 1.0849 1.0849 0.5376 0.5376 0.4204 0.4204 0.2924 0.1561 0.0885 free energy = -0.495689675666E+03 energy without entropy= -0.495618649493E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4552085E-03 (-0.6744180E-04) number of electron 319.9999997 magnetization augmentation part 24.2463251 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7204 2.4857 1.2594 1.2594 0.6090 0.6090 0.4530 0.4530 0.0885 0.1561 0.2845 0.2664 free energy = -0.495690130874E+03 energy without entropy= -0.495618264109E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2885577E-03 (-0.7411148E-04) number of electron 319.9999997 magnetization augmentation part 24.2474269 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7456 2.6090 1.3093 1.3093 0.8417 0.8417 0.4547 0.4547 0.0885 0.1561 0.3267 0.2978 0.2575 free energy = -0.495689842316E+03 energy without entropy= -0.495617333466E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.4427005E-03 (-0.1825676E-03) number of electron 319.9999997 magnetization augmentation part 24.2709829 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7426 2.5780 1.3241 1.3241 0.9335 0.9335 0.4576 0.4576 0.5370 0.0885 0.1561 0.3080 0.3080 0.2485 free energy = -0.495689399616E+03 energy without entropy= -0.495618128319E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4333206E-04 (-0.2672235E-04) number of electron 319.9999997 magnetization augmentation part 24.2709829 magnetization free energy = -0.495689356284E+03 energy without entropy= -0.495617788189E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0846 2 -41.0851 3 -44.5824 4 -44.5824 5 -99.4677 6 -96.4303 7 -99.4676 8 -96.4301 9 -79.2058 10 -76.3905 11 -79.2060 12 -76.3880 13 -79.2442 14 -76.2639 15 -79.2441 16 -76.2639 17 -78.8112 18 -76.3179 19 -78.8111 20 -76.3163 21 -79.1364 22 -76.4564 23 -79.1362 24 -76.4560 25 -78.1123 26 -76.7839 27 -78.1127 28 -76.7839 29 -78.1713 30 -76.5975 31 -78.1711 32 -76.5973 33 -77.6506 34 -77.3333 35 -77.6505 36 -77.3336 37 -80.4497 38 -82.0406 39 -80.4498 40 -82.0406 41 -80.3033 42 -81.1254 43 -80.3033 44 -81.1254 45 -81.8380 46 -79.9359 47 -81.8380 48 -79.9360 49 -41.9957 50 -40.0438 51 -41.9962 52 -40.0444 53 -41.9488 54 -39.9718 55 -41.9492 56 -39.9721 57 -41.8303 58 -39.8148 59 -41.8302 60 -39.8143 61 -42.0356 62 -40.0517 63 -42.0354 64 -40.0509 65 -41.6415 66 -40.5302 67 -41.6408 68 -40.5304 69 -40.7925 70 -41.2748 71 -40.7922 72 -41.2755 73 -43.4381 74 -45.5810 75 -43.4381 76 -45.5810 77 -43.1415 78 -45.5934 79 -43.1415 80 -45.5934 81 -43.2411 82 -44.9135 83 -43.2411 84 -44.9135 85 -44.0856 86 -44.1748 87 -44.0855 88 -44.1748 89 -45.4842 90 -43.1870 91 -45.4842 92 -43.1872 93 -45.4846 94 -43.1104 95 -45.4846 96 -43.1102 E-fermi : -2.4503 XC(G=0): -4.4376 alpha+bet : -3.1374 Fermi energy: -2.4503358000 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7906 2.00000 2 -27.7790 2.00000 3 -26.7193 2.00000 4 -26.6948 2.00000 5 -26.4394 2.00000 6 -26.4207 2.00000 7 -25.6833 2.00000 8 -25.6807 2.00000 9 -24.9896 2.00000 10 -24.9464 2.00000 11 -24.9159 2.00000 12 -24.9068 2.00000 13 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-------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77312.43323 77431.15526-83671.56778 -326.48052 1128.03803 405.12800 Hartree 82245.03318 82541.49236-76448.46454 -170.47070 515.29988 202.70882 E(xc) -1467.78875 -1469.48498 -1469.95403 -0.95224 3.46759 0.91589 Local ************************155844.62061 459.39719 -1482.88859 -553.38751 n-local -843.29054 -842.91554 -848.07093 -0.31482 5.90220 1.69332 augment 207.71013 213.65205 214.20907 2.42485 -10.56043 -3.57447 Kinetic 6069.30091 6153.58875 6166.55476 35.87440 -158.33822 -52.96097 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.80446 -6.95938 -6.20672 0.03638 0.15467 -0.01141 ------------------------------------------------------------------------------------- Total -0.48213 0.08495 -6.14091 -0.48546 1.07512 0.51166 in kB -0.41617 0.07332 -5.30084 -0.41905 0.92805 0.44167 external pressure = -1.88 kB Pullay stress = 0.00 kB VOLUME and 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-.229E+03 0.753E+02 0.741E+01 0.234E+03 -.665E+01 -.467E+00 -.474E+01 0.214E-03 -.654E-04 0.714E-03 -.381E+02 0.505E+01 -.297E+02 0.441E+02 -.550E+01 0.252E+02 -.610E+01 0.456E+00 0.451E+01 0.241E-04 -.197E-03 -.118E-03 ----------------------------------------------------------------------------------------------- 0.599E+02 -.166E+02 -.126E+03 -.711E-14 0.420E-12 0.298E-11 -.599E+02 0.167E+02 0.126E+03 -.682E-02 -.454E-01 -.448E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00212 -0.00067 15.23266 0.013985 -0.010485 -0.227118 3.60311 4.94962 15.23266 0.013985 -0.010485 -0.227118 6.76357 8.92053 21.20469 0.003466 0.110701 -0.322153 3.15834 3.97024 21.20469 0.003466 0.110701 -0.322153 3.21634 8.12592 18.23523 0.279732 0.364844 -0.309769 3.98003 1.78109 12.33029 0.231423 -0.325599 0.741160 6.82157 3.17563 18.23523 0.279732 0.364844 -0.309769 0.37479 6.73139 12.33029 0.231423 -0.325599 0.741160 0.68058 2.16989 18.56646 -0.009613 0.038342 0.312273 6.54256 7.73150 12.05895 -0.260322 0.282064 0.033648 4.28582 7.12019 18.56646 -0.009613 0.038342 0.312273 2.93733 2.78121 12.05895 -0.260322 0.282064 0.033648 3.18023 9.15428 19.33808 -0.033483 0.070388 0.283398 4.03286 0.76016 11.28627 0.014800 -0.049203 0.009495 6.78546 4.20398 19.33808 -0.033483 0.070388 0.283398 0.42762 5.71045 11.28627 0.014800 -0.049203 0.009495 3.54205 8.77543 16.93628 -0.119225 -0.275468 0.668509 3.67835 1.12193 13.70494 0.074695 0.140374 -0.249739 7.14729 3.82513 16.93628 -0.119225 -0.275468 0.668509 0.07312 6.07222 13.70494 0.074695 0.140374 -0.249739 1.89602 7.44968 18.15125 -0.103037 0.002547 0.323427 5.31057 2.45681 12.48301 -0.012920 0.034841 0.142197 5.50126 2.49939 18.15125 -0.103037 0.002547 0.323427 1.70533 7.40710 12.48301 -0.012920 0.034841 0.142197 1.59088 0.70197 16.39887 -0.590886 0.328183 -0.087366 5.62544 9.18678 14.21320 -0.453047 0.096907 -0.293570 5.19611 5.65226 16.39887 -0.590886 0.328183 -0.087366 2.02020 4.23648 14.21320 -0.453047 0.096907 -0.293570 2.37589 4.99076 16.98218 0.529591 0.107660 0.264882 4.83497 4.88694 13.65692 0.516984 -0.064695 -0.008566 5.98113 0.04046 16.98218 0.529591 0.107660 0.264882 1.22974 9.83723 13.65692 0.516984 -0.064695 -0.008566 0.38882 7.92538 15.80152 0.001224 -0.208951 0.280238 6.79547 1.96458 14.81329 -0.284595 0.041390 0.100570 3.99406 2.97509 15.80152 0.001224 -0.208951 0.280238 3.19024 6.91488 14.81329 -0.284595 0.041390 0.100570 1.05583 0.32220 20.55284 0.456969 0.024435 -0.509123 1.06948 7.60691 22.03656 -0.248190 0.068020 -0.365981 4.66106 5.27249 20.55284 0.456969 0.024435 -0.509123 4.67472 2.65662 22.03656 -0.248190 0.068020 -0.365981 1.77129 5.27279 20.54413 -0.527659 -0.131136 -0.031497 1.77587 2.62967 22.04303 -0.033904 -0.126509 0.171898 5.37652 0.32250 20.54413 -0.527659 -0.131136 -0.031497 5.38110 7.57996 22.04303 -0.033904 -0.126509 0.171898 3.18339 5.11414 22.98468 0.117719 0.008878 -0.147324 3.18483 2.81209 19.58225 -0.070389 -0.183743 -0.405551 6.78862 0.16384 22.98468 0.117719 0.008878 -0.147324 6.79007 7.76238 19.58225 -0.070389 -0.183743 -0.405551 1.36333 1.22706 17.19351 0.087142 -0.042575 -0.048410 5.84628 8.67274 13.38803 -0.049297 0.000800 0.073111 4.96856 6.17735 17.19351 0.087142 -0.042575 -0.048410 2.24105 3.72245 13.38803 -0.049297 0.000800 0.073111 2.32974 0.10555 16.60189 0.405208 -0.245182 0.034909 4.87262 9.80866 13.96866 0.245647 -0.129319 0.058057 5.93498 5.05584 16.60189 0.405208 -0.245182 0.034909 1.26739 4.85836 13.96866 0.245647 -0.129319 0.058057 1.52466 4.52415 16.86480 -0.264137 -0.120682 -0.174428 5.69983 5.38888 13.69974 -0.141214 -0.023328 -0.110273 5.12989 9.47444 16.86480 -0.264137 -0.120682 -0.174428 2.09459 0.43859 13.69974 -0.141214 -0.023328 -0.110273 2.18052 5.82170 17.46450 -0.087652 -0.042225 -0.131389 5.02321 4.08422 13.10844 -0.089178 0.076407 -0.056755 5.78575 0.87141 17.46450 -0.087652 -0.042225 -0.131389 1.41798 9.03451 13.10844 -0.089178 0.076407 -0.056755 0.99437 7.65696 16.52446 -0.142662 0.032969 -0.403546 6.22973 2.23326 14.04246 0.127990 -0.106803 -0.143037 4.59960 2.70667 16.52446 -0.142662 0.032969 -0.403546 2.62450 7.18355 14.04246 0.127990 -0.106803 -0.143037 0.26751 7.16854 15.16551 0.046854 0.076623 -0.176317 6.94656 2.73729 15.38852 0.059305 0.011348 -0.226177 3.87275 2.21824 15.16551 0.046854 0.076623 -0.176317 3.34133 7.68759 15.38852 0.059305 0.011348 -0.226177 0.70483 0.92611 19.82125 0.083981 -0.077452 0.137185 0.70106 7.00730 22.71613 -0.156448 -0.064924 0.304244 4.31006 5.87641 19.82125 0.083981 -0.077452 0.137185 4.30629 2.05701 22.71613 -0.156448 -0.064924 0.304244 1.87095 9.78586 20.10010 -0.332754 0.177668 0.136383 1.85912 8.02547 22.42803 0.394942 0.130901 0.215710 5.47619 4.83557 20.10010 -0.332754 0.177668 0.136383 5.46436 3.07518 22.42803 0.394942 0.130901 0.215710 0.96533 4.94877 20.03317 0.195419 0.018024 -0.012362 0.97087 2.96092 22.49725 0.121102 -0.123009 -0.120155 4.57056 -0.00152 20.03317 0.195419 0.018024 -0.012362 4.57611 7.91121 22.49725 0.121102 -0.123009 -0.120155 1.54104 6.13973 20.94062 0.059735 -0.015523 -0.183478 1.53498 1.77755 21.57817 -0.037827 0.069955 -0.105243 5.14627 1.18943 20.94062 0.059735 -0.015523 -0.183478 5.14022 6.72784 21.57817 -0.037827 0.069955 -0.105243 2.37922 5.22715 23.52809 -0.075743 -0.021381 0.249239 2.36511 2.69185 19.02772 0.162893 0.030945 0.122737 5.98446 0.27686 23.52809 -0.075743 -0.021381 0.249239 5.97035 7.64215 19.02772 0.162893 0.030945 0.122737 0.35903 0.21778 23.57116 -0.033970 0.011710 0.140675 0.37292 7.70535 18.98073 -0.072655 0.031265 0.045382 3.96426 5.16807 23.57116 -0.033970 0.011710 0.140675 3.97815 2.75506 18.98073 -0.072655 0.031265 0.045382 ----------------------------------------------------------------------------------- total drift: 0.002775 0.001367 0.025465 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.6525585194 eV energy without entropy= -500.5809904248 energy(sigma->0) = -500.61677447 d Force = 0.2536371E+00[ 0.610E-01, 0.446E+00] d Energy = 0.2522714E+00 0.137E-02 d Force = 0.2589410E+02[ 0.262E+02, 0.256E+02] d Ewald = 0.2589226E+02 0.184E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.252271 1 .order -0.253637 -0.446244 -0.061030 (g-gl).g = 0.519E+00 g.g = 0.517E+00 gl.gl = 0.177E+01 g(Force) = 0.517E+00 g(Stress)= 0.000E+00 ortho =-0.193E-02 gamma = 0.29300 trial = 0.86333 opt step = 1.00358 (harmonic = 1.00011) maximal distance =0.02472221 next E = -500.657510 (d E = -0.25722) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.2318302E-02 (-0.1345254E+00) number of electron 319.9999994 magnetization augmentation part 24.2753442 magnetization free energy = -0.495691717918E+03 energy without entropy= -0.495621050516E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.4063801E-01 (-0.4679800E-02) number of electron 319.9999995 magnetization augmentation part 24.1601523 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1450 0.1450 free energy = -0.495732355929E+03 energy without entropy= -0.495672370378E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.3686965E-01 (-0.6176408E-02) number of electron 319.9999994 magnetization augmentation part 24.2994685 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4468 0.7965 0.0971 free energy = -0.495695486283E+03 energy without entropy= -0.495628682960E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.1570921E-01 (-0.1121130E-01) number of electron 319.9999994 magnetization augmentation part 24.2181287 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4005 1.0321 0.1109 0.0584 free energy = -0.495711195493E+03 energy without entropy= -0.495646876579E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) : 0.1360309E-01 (-0.1137270E-01) number of electron 319.9999994 magnetization augmentation part 24.2189711 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3755 1.1424 0.2189 0.0906 0.0502 free energy = -0.495697592402E+03 energy without entropy= -0.495623826482E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3822324E-02 (-0.1128929E-02) number of electron 319.9999994 magnetization augmentation part 24.2649276 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5157 1.4614 0.7743 0.2035 0.0895 0.0499 free energy = -0.495693770077E+03 energy without entropy= -0.495623047404E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.9040008E-04 (-0.1549135E-03) number of electron 319.9999994 magnetization augmentation part 24.2686086 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5812 1.9019 0.9361 0.3001 0.2091 0.0897 0.0500 free energy = -0.495693860477E+03 energy without entropy= -0.495622992881E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.4473523E-04 (-0.1041007E-03) number of electron 319.9999994 magnetization augmentation part 24.2720102 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6135 2.1498 0.9018 0.6257 0.0896 0.0500 0.2020 0.2754 free energy = -0.495693815742E+03 energy without entropy= -0.495623506680E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.9759849E-04 (-0.2685636E-04) number of electron 319.9999994 magnetization augmentation part 24.2720102 magnetization free energy = -0.495693718144E+03 energy without entropy= -0.495622581911E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0684 2 -41.0686 3 -44.5785 4 -44.5785 5 -99.4714 6 -96.4246 7 -99.4714 8 -96.4248 9 -79.2143 10 -76.3819 11 -79.2143 12 -76.3830 13 -79.2674 14 -76.2552 15 -79.2674 16 -76.2571 17 -78.7820 18 -76.3026 19 -78.7820 20 -76.3049 21 -79.1457 22 -76.4471 23 -79.1456 24 -76.4468 25 -78.0953 26 -76.7799 27 -78.0954 28 -76.7800 29 -78.1528 30 -76.6012 31 -78.1528 32 -76.6011 33 -77.6278 34 -77.3295 35 -77.6277 36 -77.3296 37 -80.4480 38 -82.0369 39 -80.4480 40 -82.0369 41 -80.3132 42 -81.1138 43 -80.3132 44 -81.1138 45 -81.8276 46 -79.9517 47 -81.8276 48 -79.9517 49 -41.9790 50 -40.0425 51 -41.9791 52 -40.0427 53 -41.9560 54 -39.9404 55 -41.9561 56 -39.9408 57 -41.8285 58 -39.7968 59 -41.8284 60 -39.7965 61 -42.0180 62 -40.0503 63 -42.0180 64 -40.0501 65 -41.6034 66 -40.5261 67 -41.6033 68 -40.5261 69 -40.7661 70 -41.2579 71 -40.7659 72 -41.2580 73 -43.4262 74 -45.5941 75 -43.4262 76 -45.5941 77 -43.1139 78 -45.6125 79 -43.1139 80 -45.6125 81 -43.2380 82 -44.8888 83 -43.2380 84 -44.8888 85 -44.0869 86 -44.1651 87 -44.0869 88 -44.1651 89 -45.4915 90 -43.1904 91 -45.4915 92 -43.1905 93 -45.4765 94 -43.1190 95 -45.4765 96 -43.1189 E-fermi : -2.4442 XC(G=0): -4.4375 alpha+bet : -3.1374 Fermi energy: -2.4442201061 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7881 2.00000 2 -27.7765 2.00000 3 -26.7230 2.00000 4 -26.6993 2.00000 5 -26.4348 2.00000 6 -26.4168 2.00000 7 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-.686E+02 -.686E+01 -.229E+03 0.752E+02 0.735E+01 0.234E+03 -.664E+01 -.463E+00 -.475E+01 0.332E-03 0.189E-04 0.106E-02 -.379E+02 0.503E+01 -.296E+02 0.439E+02 -.546E+01 0.251E+02 -.608E+01 0.453E+00 0.451E+01 0.443E-04 -.290E-03 -.517E-04 ----------------------------------------------------------------------------------------------- 0.594E+02 -.177E+02 -.123E+03 0.102E-11 -.372E-12 -.317E-11 -.594E+02 0.176E+02 0.124E+03 -.186E-01 0.317E-01 -.561E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00234 -0.00078 15.22505 0.017266 -0.009458 -0.127322 3.60289 4.94952 15.22505 0.017266 -0.009458 -0.127322 6.76294 8.92183 21.19612 0.016774 0.105603 -0.222131 3.15770 3.97154 21.19612 0.016774 0.105603 -0.222131 3.21592 8.12594 18.23868 0.329472 0.411814 -0.514793 3.97937 1.78166 12.33033 0.268541 -0.383936 0.793597 6.82116 3.17565 18.23868 0.329472 0.411814 -0.514793 0.37413 6.73196 12.33033 0.268541 -0.383936 0.793597 0.68039 2.17043 18.56936 -0.001375 0.028135 0.319642 6.54331 7.73205 12.05989 -0.296673 0.301361 0.026458 4.28563 7.12072 18.56936 -0.001375 0.028135 0.319642 2.93808 2.78176 12.05989 -0.296673 0.301361 0.026458 3.18032 9.15415 19.34006 -0.042290 0.111234 0.328314 4.03319 0.76023 11.28642 0.010022 -0.033041 0.034133 6.78556 4.20386 19.34006 -0.042290 0.111234 0.328314 0.42796 5.71053 11.28642 0.010022 -0.033041 0.034133 3.54306 8.77641 16.93641 -0.163618 -0.349331 0.807890 3.67911 1.12172 13.70834 0.069429 0.154891 -0.324767 7.14830 3.82611 16.93641 -0.163618 -0.349331 0.807890 0.07388 6.07202 13.70834 0.069429 0.154891 -0.324767 1.89597 7.45012 18.15450 -0.115692 -0.003191 0.324229 5.30990 2.45701 12.48496 -0.001881 0.037090 0.130902 5.50120 2.49983 18.15450 -0.115692 -0.003191 0.324229 1.70466 7.40730 12.48496 -0.001881 0.037090 0.130902 1.59109 0.70103 16.39945 -0.691478 0.406229 -0.097613 5.62588 9.18561 14.21400 -0.532283 0.140219 -0.337882 5.19632 5.65132 16.39945 -0.691478 0.406229 -0.097613 2.02065 4.23532 14.21400 -0.532283 0.140219 -0.337882 2.37601 4.98898 16.98495 0.605517 0.166943 0.270689 4.83519 4.88522 13.65978 0.599027 -0.038356 -0.065402 5.98125 0.03868 16.98495 0.605517 0.166943 0.270689 1.22996 9.83552 13.65978 0.599027 -0.038356 -0.065402 0.38660 7.92478 15.80148 0.059156 -0.223928 0.351495 6.79312 1.96323 14.81425 -0.275511 0.082821 0.119712 3.99184 2.97449 15.80148 0.059156 -0.223928 0.351495 3.18789 6.91352 14.81425 -0.275511 0.082821 0.119712 1.05571 0.32353 20.55446 0.518696 0.001766 -0.603849 1.07041 7.60695 22.03879 -0.293361 0.074979 -0.449165 4.66094 5.27383 20.55446 0.518696 0.001766 -0.603849 4.67564 2.65665 22.03879 -0.293361 0.074979 -0.449165 1.77059 5.27075 20.54613 -0.591678 -0.095864 -0.061673 1.77683 2.62774 22.04442 -0.073650 -0.086079 0.193560 5.37582 0.32045 20.54613 -0.591678 -0.095864 -0.061673 5.38206 7.57804 22.04442 -0.073650 -0.086079 0.193560 3.18304 5.11483 22.98505 0.154785 0.001706 -0.166718 3.18519 2.81190 19.58305 -0.088594 -0.209418 -0.471177 6.78827 0.16453 22.98505 0.154785 0.001706 -0.166718 6.79042 7.76220 19.58305 -0.088594 -0.209418 -0.471177 1.36379 1.22742 17.19384 0.094948 -0.062245 -0.074435 5.84554 8.67289 13.38780 -0.041549 -0.010500 0.073624 4.96902 6.17772 17.19384 0.094948 -0.062245 -0.074435 2.24030 3.72259 13.38780 -0.041549 -0.010500 0.073624 2.32919 0.10659 16.60076 0.484139 -0.306861 0.060539 4.87223 9.80938 13.96748 0.287621 -0.162097 0.087453 5.93443 5.05689 16.60076 0.484139 -0.306861 0.060539 1.26700 4.85909 13.96748 0.287621 -0.162097 0.087453 1.52584 4.52489 16.86331 -0.330971 -0.155186 -0.177663 5.70057 5.38983 13.69807 -0.179340 -0.046710 -0.095547 5.13107 9.47519 16.86331 -0.330971 -0.155186 -0.177663 2.09534 0.43953 13.69807 -0.179340 -0.046710 -0.095547 2.17982 5.82227 17.46380 -0.085373 -0.068098 -0.144871 5.02284 4.08481 13.10738 -0.095050 0.074155 -0.048328 5.78506 0.87197 17.46380 -0.085373 -0.068098 -0.144871 1.41761 9.03511 13.10738 -0.095050 0.074155 -0.048328 0.99554 7.65599 16.52407 -0.200446 0.061992 -0.475320 6.23118 2.23246 14.04112 0.114152 -0.105052 -0.151236 4.60078 2.70569 16.52407 -0.200446 0.061992 -0.475320 2.62595 7.18276 14.04112 0.114152 -0.105052 -0.151236 0.26782 7.16909 15.16353 0.045777 0.065296 -0.177459 6.94693 2.73847 15.38670 0.058453 -0.022542 -0.236799 3.87306 2.21879 15.16353 0.045777 0.065296 -0.177459 3.34170 7.68876 15.38670 0.058453 -0.022542 -0.236799 0.70476 0.92645 19.82017 0.095570 -0.088992 0.170216 0.70029 7.00812 22.71645 -0.165705 -0.084497 0.338825 4.31000 5.87674 19.82017 0.095570 -0.088992 0.170216 4.30552 2.05783 22.71645 -0.165705 -0.084497 0.338825 1.87216 9.78512 20.09827 -0.394574 0.214369 0.185625 1.85955 8.02531 22.42768 0.439589 0.149931 0.249273 5.47740 4.83483 20.09827 -0.394574 0.214369 0.185625 5.46479 3.07501 22.42768 0.439589 0.149931 0.249273 0.96485 4.94818 20.03139 0.225734 0.028382 0.013969 0.96995 2.96058 22.49734 0.176743 -0.145066 -0.150919 4.57009 -0.00211 20.03139 0.225734 0.028382 0.013969 4.57519 7.91087 22.49734 0.176743 -0.145066 -0.150919 1.54115 6.14031 20.93891 0.069799 -0.041793 -0.187087 1.53458 1.77774 21.57665 -0.040866 0.060596 -0.102743 5.14639 1.19002 20.93891 0.069799 -0.041793 -0.187087 5.13982 6.72803 21.57665 -0.040866 0.060596 -0.102743 2.38078 5.22693 23.52958 -0.117396 -0.020546 0.263481 2.36515 2.69192 19.02736 0.180496 0.032971 0.141496 5.98602 0.27664 23.52958 -0.117396 -0.020546 0.263481 5.97039 7.64221 19.02736 0.180496 0.032971 0.141496 0.35790 0.21801 23.57267 -0.030017 0.008998 0.127462 0.37275 7.70554 18.98027 -0.072337 0.031305 0.052313 3.96314 5.16830 23.57267 -0.030017 0.008998 0.127462 3.97799 2.75525 18.98027 -0.072337 0.031305 0.052313 ----------------------------------------------------------------------------------- total drift: 0.007345 0.000931 -0.002044 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.6574242825 eV energy without entropy= -500.5862880499 energy(sigma->0) = -500.62185617 d Force = 0.4886095E-02[-0.142E-03, 0.991E-02] d Energy = 0.4865763E-02 0.203E-04 d Force = 0.4262065E+01[ 0.427E+01, 0.425E+01] d Ewald = 0.4262054E+01 0.107E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1276459E+00 (-0.1495316E+01) number of electron 319.9999982 magnetization augmentation part 24.2377316 magnetization free energy = -0.495821461649E+03 energy without entropy= -0.495751760478E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1961032E+00 (-0.4827776E-01) number of electron 319.9999981 magnetization augmentation part 24.4480575 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2285 0.2285 free energy = -0.496017564810E+03 energy without entropy= -0.495994635882E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.1575459E+00 (-0.6539620E-02) number of electron 319.9999982 magnetization augmentation part 24.1766428 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4394 0.7538 0.1249 free energy = -0.495860018892E+03 energy without entropy= -0.495795637960E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.3519396E-02 (-0.1520541E-01) number of electron 319.9999982 magnetization augmentation part 24.3499707 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5096 1.0191 0.3989 0.1109 free energy = -0.495856499496E+03 energy without entropy= -0.495803387941E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1806070E-01 (-0.2473179E-01) number of electron 319.9999982 magnetization augmentation part 24.2285837 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4519 1.1670 0.4504 0.1161 0.0739 free energy = -0.495874560199E+03 energy without entropy= -0.495820230458E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.3101000E-01 (-0.1305563E-01) number of electron 319.9999982 magnetization augmentation part 24.2398606 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5614 1.3440 0.8384 0.4453 0.1126 0.0665 free energy = -0.495843550197E+03 energy without entropy= -0.495773217697E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.3475548E-02 (-0.2284783E-02) number of electron 319.9999982 magnetization augmentation part 24.3233505 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6781 2.1043 0.9914 0.3975 0.3975 0.1119 0.0659 free energy = -0.495847025746E+03 energy without entropy= -0.495786999822E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.4320611E-03 (-0.5234145E-03) number of electron 319.9999982 magnetization augmentation part 24.2034352 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6504 2.2183 1.0368 0.4402 0.4402 0.2400 0.1116 0.0659 free energy = -0.495847457807E+03 energy without entropy= -0.495776353906E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.4798462E-02 (-0.1848564E-03) number of electron 319.9999982 magnetization augmentation part 24.2433753 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6827 2.4573 1.0619 0.7341 0.3742 0.3742 0.2823 0.1117 0.0659 free energy = -0.495842659345E+03 energy without entropy= -0.495772587882E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.6237438E-03 (-0.2687080E-03) number of electron 319.9999982 magnetization augmentation part 24.2684705 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7796 2.4820 1.4521 1.1231 0.7502 0.3821 0.3821 0.2671 0.1117 0.0659 free energy = -0.495842035601E+03 energy without entropy= -0.495773022163E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2333485E-03 (-0.2914847E-04) number of electron 319.9999982 magnetization augmentation part 24.2514137 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8293 2.6196 2.0040 1.0765 0.6943 0.6943 0.3780 0.3780 0.2706 0.1117 0.0659 free energy = -0.495842268950E+03 energy without entropy= -0.495772058760E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.1627383E-03 (-0.8072795E-04) number of electron 319.9999982 magnetization augmentation part 24.2728319 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7979 2.5524 1.9295 1.1626 0.7819 0.7819 0.1117 0.0659 0.3807 0.3807 0.2738 0.3556 free energy = -0.495842106212E+03 energy without entropy= -0.495773514624E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5590894E-04 (-0.2328406E-05) number of electron 319.9999982 magnetization augmentation part 24.2728319 magnetization free energy = -0.495842050303E+03 energy without entropy= -0.495772988163E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0777 2 -41.0777 3 -44.5686 4 -44.5686 5 -99.4601 6 -96.4230 7 -99.4601 8 -96.4236 9 -79.1822 10 -76.3547 11 -79.1822 12 -76.3547 13 -79.2434 14 -76.2201 15 -79.2434 16 -76.2214 17 -78.8471 18 -76.3260 19 -78.8472 20 -76.3269 21 -79.0895 22 -76.4404 23 -79.0895 24 -76.4405 25 -78.0693 26 -76.8329 27 -78.0693 28 -76.8329 29 -78.1156 30 -76.6627 31 -78.1156 32 -76.6627 33 -77.6083 34 -77.3697 35 -77.6083 36 -77.3698 37 -80.4444 38 -81.9888 39 -80.4444 40 -81.9888 41 -80.3251 42 -81.0738 43 -80.3251 44 -81.0738 45 -81.7866 46 -79.9734 47 -81.7866 48 -79.9734 49 -41.9926 50 -40.0959 51 -41.9926 52 -40.0959 53 -41.8413 54 -40.0201 55 -41.8413 56 -40.0203 57 -41.7348 58 -39.8779 59 -41.7348 60 -39.8778 61 -41.9968 62 -40.1121 63 -41.9968 64 -40.1123 65 -41.6271 66 -40.5602 67 -41.6271 68 -40.5603 69 -40.7300 70 -41.3045 71 -40.7299 72 -41.3045 73 -43.4320 74 -45.5178 75 -43.4320 76 -45.5178 77 -43.1271 78 -45.5098 79 -43.1271 80 -45.5098 81 -43.2759 82 -44.8613 83 -43.2759 84 -44.8613 85 -44.0868 86 -44.1302 87 -44.0868 88 -44.1302 89 -45.4354 90 -43.2412 91 -45.4354 92 -43.2412 93 -45.4383 94 -43.1460 95 -45.4383 96 -43.1460 E-fermi : -2.4277 XC(G=0): -4.4292 alpha+bet : -3.1374 Fermi energy: -2.4276899201 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7740 2.00000 2 -27.7624 2.00000 3 -26.6365 2.00000 4 -26.6089 2.00000 5 -26.3871 2.00000 6 -26.3654 2.00000 7 -25.6303 2.00000 8 -25.6282 2.00000 9 -25.0030 2.00000 10 -24.9605 2.00000 11 -24.8681 2.00000 12 -24.8583 2.00000 13 -24.8259 2.00000 14 -24.8130 2.00000 15 -24.5457 2.00000 16 -24.5263 2.00000 17 -23.7102 2.00000 18 -23.6822 2.00000 19 -23.6486 2.00000 20 -23.6380 2.00000 21 -23.5605 2.00000 22 -23.5511 2.00000 23 -22.8626 2.00000 24 -22.7866 2.00000 25 -22.7795 2.00000 26 -22.7601 2.00000 27 -22.2297 2.00000 28 -22.2266 2.00000 29 -21.9920 2.00000 30 -21.9845 2.00000 31 -21.5227 2.00000 32 -21.4435 2.00000 33 -21.3328 2.00000 34 -21.2906 2.00000 35 -20.7748 2.00000 36 -20.7591 2.00000 37 -20.7367 2.00000 38 -20.7268 2.00000 39 -20.4492 2.00000 40 -20.3705 2.00000 41 -14.5032 2.00000 42 -14.4627 2.00000 43 -14.3198 2.00000 44 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0.00000 0.00000 0.00000 0.00000 vdW -6.78802 -6.93980 -6.16171 0.04298 0.16269 -0.00601 ------------------------------------------------------------------------------------- Total -0.60938 -0.40350 -5.80710 -0.32222 1.18174 0.32095 in kB -0.52602 -0.34830 -5.01270 -0.27814 1.02008 0.27705 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 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0.845E-03 0.890E-03 0.394E+02 0.713E+01 -.295E+02 -.457E+02 -.806E+01 0.253E+02 0.640E+01 0.923E+00 0.422E+01 0.768E-04 0.632E-04 0.164E-01 -.682E+02 -.671E+01 -.229E+03 0.747E+02 0.718E+01 0.234E+03 -.660E+01 -.455E+00 -.480E+01 -.154E-02 -.213E-04 0.611E-03 -.381E+02 0.478E+01 -.293E+02 0.442E+02 -.521E+01 0.247E+02 -.614E+01 0.432E+00 0.455E+01 -.614E-04 0.233E-04 0.167E-01 -.682E+02 -.671E+01 -.229E+03 0.747E+02 0.718E+01 0.234E+03 -.660E+01 -.455E+00 -.480E+01 -.154E-02 -.377E-04 0.617E-03 -.381E+02 0.478E+01 -.293E+02 0.442E+02 -.521E+01 0.247E+02 -.614E+01 0.432E+00 0.455E+01 -.555E-04 -.154E-03 0.162E-01 ----------------------------------------------------------------------------------------------- 0.597E+02 -.222E+02 -.121E+03 0.924E-13 0.909E-12 0.218E-11 -.597E+02 0.221E+02 0.117E+03 0.159E-03 0.480E-01 0.413E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00273 -0.00115 15.20399 0.012467 -0.015055 0.129876 3.60251 4.94914 15.20399 0.012467 -0.015055 0.129876 6.76147 8.92630 21.17160 0.047700 0.083419 0.011901 3.15623 3.97600 21.17160 0.047700 0.083419 0.011901 3.21828 8.13028 18.24227 0.098099 0.115679 -0.138093 3.98046 1.77914 12.33870 0.096922 -0.240529 0.436656 6.82351 3.17998 18.24227 0.098099 0.115679 -0.138093 0.37522 6.72943 12.33870 0.096922 -0.240529 0.436656 0.67989 2.17211 18.58022 -0.007802 0.081265 0.247637 6.54216 7.73661 12.06261 -0.102808 0.076543 0.113822 4.28512 7.12241 18.58022 -0.007802 0.081265 0.247637 2.93693 2.78631 12.06261 -0.102808 0.076543 0.113822 3.18014 9.15498 19.34862 -0.016017 0.123867 0.248383 4.03416 0.76008 11.28716 -0.015548 0.099125 0.217322 6.78537 4.20469 19.34862 -0.016017 0.123867 0.248383 0.42893 5.71038 11.28716 -0.015548 0.099125 0.217322 3.54398 8.77532 16.94517 -0.120352 -0.224709 0.568834 3.68180 1.12281 13.71379 0.016859 0.116712 -0.270239 7.14921 3.82503 16.94517 -0.120352 -0.224709 0.568834 0.07657 6.07310 13.71379 0.016859 0.116712 -0.270239 1.89463 7.45124 18.16628 0.036302 0.083962 0.257375 5.30815 2.45792 12.49136 0.050398 0.044664 0.137815 5.49987 2.50094 18.16628 0.036302 0.083962 0.257375 1.70291 7.40821 12.49136 0.050398 0.044664 0.137815 1.58444 0.70281 16.39993 -0.316036 0.061433 -0.134187 5.62150 9.18405 14.21254 -0.461552 0.114122 -0.245865 5.18968 5.65311 16.39993 -0.316036 0.061433 -0.134187 2.01626 4.23375 14.21254 -0.461552 0.114122 -0.245865 2.38262 4.98611 16.99494 0.328643 -0.044501 0.146943 4.84201 4.88038 13.66649 0.533802 -0.008808 -0.125743 5.98786 0.03581 16.99494 0.328643 -0.044501 0.146943 1.23677 9.83067 13.66649 0.533802 -0.008808 -0.125743 0.38147 7.92091 15.80502 -0.061073 -0.170158 0.170504 6.78417 1.96057 14.81797 -0.245096 0.092135 0.135837 3.98670 2.97061 15.80502 -0.061073 -0.170158 0.170504 3.17894 6.91087 14.81797 -0.245096 0.092135 0.135837 1.06080 0.32701 20.55234 0.391153 -0.021335 -0.523367 1.06974 7.60782 22.03989 -0.144303 0.094567 -0.276081 4.66604 5.27731 20.55234 0.391153 -0.021335 -0.523367 4.67497 2.65753 22.03989 -0.144303 0.094567 -0.276081 1.76262 5.26444 20.55069 -0.457057 0.005329 0.001790 1.77855 2.62184 22.05004 -0.043065 -0.042480 0.158983 5.36786 0.31415 20.55069 -0.457057 0.005329 0.001790 5.38379 7.57214 22.05004 -0.043065 -0.042480 0.158983 3.18375 5.11665 22.98428 0.081732 0.020092 -0.064912 3.18518 2.80923 19.58021 -0.050825 -0.205009 -0.364023 6.78899 0.16635 22.98428 0.081732 0.020092 -0.064912 6.79041 7.75953 19.58021 -0.050825 -0.205009 -0.364023 1.36597 1.22772 17.19392 0.044577 0.005608 0.030778 5.84317 8.67316 13.38798 -0.025428 -0.082618 -0.021720 4.97121 6.17801 17.19392 0.044577 0.005608 0.030778 2.23793 3.72286 13.38798 -0.025428 -0.082618 -0.021720 2.33280 0.10611 16.59845 0.153113 -0.045682 -0.028763 4.87422 9.80958 13.96532 0.182114 -0.092543 0.065116 5.93804 5.05640 16.59845 0.153113 -0.045682 -0.028763 1.26898 4.85928 13.96532 0.182114 -0.092543 0.065116 1.52544 4.52520 16.85760 -0.043480 -0.015655 -0.123373 5.70064 5.39179 13.69276 -0.089243 -0.017381 -0.067591 5.13067 9.47549 16.85760 -0.043480 -0.015655 -0.123373 2.09541 0.44150 13.69276 -0.089243 -0.017381 -0.067591 2.17714 5.82301 17.46046 -0.080302 0.003518 -0.102573 5.02090 4.08712 13.10411 -0.064617 0.003591 -0.084985 5.78237 0.87272 17.46046 -0.080302 0.003518 -0.102573 1.41566 9.03742 13.10411 -0.064617 0.003591 -0.084985 0.99651 7.65409 16.51812 -0.102629 0.020112 -0.355452 6.23613 2.22930 14.03609 0.059110 -0.074771 -0.197861 4.60175 2.70380 16.51812 -0.102629 0.020112 -0.355452 2.63090 7.17959 14.03609 0.059110 -0.074771 -0.197861 0.26911 7.17119 15.15655 0.058699 0.077711 -0.123150 6.94849 2.74127 15.37950 0.066183 -0.044718 -0.229603 3.87434 2.22090 15.15655 0.058699 0.077711 -0.123150 3.34326 7.69157 15.37950 0.066183 -0.044718 -0.229603 0.70559 0.92639 19.81916 0.096709 -0.028648 0.119617 0.69657 7.00937 22.72081 -0.103428 0.026052 0.222797 4.31083 5.87669 19.81916 0.096709 -0.028648 0.119617 4.30180 2.05907 22.72081 -0.103428 0.026052 0.222797 1.87120 9.78543 20.09544 -0.291849 0.184951 0.145755 1.86525 8.02643 22.42937 0.212244 0.031644 0.148086 5.47643 4.83513 20.09544 -0.291849 0.184951 0.145755 5.47048 3.07613 22.42937 0.212244 0.031644 0.148086 0.96598 4.94694 20.02693 0.071679 -0.009296 -0.047693 0.96940 2.95818 22.49601 0.186868 -0.148255 -0.159153 4.57121 -0.00335 20.02693 0.071679 -0.009296 -0.047693 4.57464 7.90848 22.49601 0.186868 -0.148255 -0.159153 1.54218 6.14139 20.93253 0.057996 -0.055964 -0.185656 1.53313 1.77886 21.57163 -0.039582 0.049807 -0.087996 5.14741 1.19109 20.93253 0.057996 -0.055964 -0.185656 5.13836 6.72915 21.57163 -0.039582 0.049807 -0.087996 2.38361 5.22615 23.53619 -0.055865 -0.043116 0.162181 2.36714 2.69244 19.02791 0.047222 0.001463 0.039432 5.98885 0.27586 23.53619 -0.055865 -0.043116 0.162181 5.97237 7.64273 19.02791 0.047222 0.001463 0.039432 0.35468 0.21869 23.57792 -0.020453 -0.003440 0.070370 0.37157 7.70635 18.97960 0.027818 0.017301 -0.029733 3.95991 5.16899 23.57792 -0.020453 -0.003440 0.070370 3.97680 2.75606 18.97960 0.027818 0.017301 -0.029733 ----------------------------------------------------------------------------------- total drift: 0.006923 0.004134 0.004394 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.8067988812 eV energy without entropy= -500.7377367417 energy(sigma->0) = -500.77226781 d Force = 0.1493743E+00[ 0.112E+00, 0.187E+00] d Energy = 0.1493746E+00-0.337E-06 d Force =-0.2282049E+02[-0.226E+02,-0.230E+02] d Ewald =-0.2282071E+02 0.224E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.149375 1 .order -0.149374 -0.186996 -0.111752 (g-gl).g = 0.871E+00 g.g = 0.868E+00 gl.gl = 0.517E+00 g(Force) = 0.868E+00 g(Stress)= 0.000E+00 ortho =-0.101E-02 gamma = 1.68417 trial = 0.21584 opt step = 0.53640 (harmonic = 0.53640) maximal distance =0.02929079 next E = -500.889786 (d E = -0.23236) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3709583E-01 (-0.3297670E+01) number of electron 319.9999961 magnetization augmentation part 24.2217018 magnetization free energy = -0.495879202046E+03 energy without entropy= -0.495811296138E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.3346618E+00 (-0.1032037E+00) number of electron 319.9999960 magnetization augmentation part 24.4597205 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3135 0.3135 free energy = -0.496213863830E+03 energy without entropy= -0.496191188589E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.2682835E+00 (-0.1390077E-01) number of electron 319.9999961 magnetization augmentation part 24.1739787 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5183 0.8585 0.1781 free energy = -0.495945580379E+03 energy without entropy= -0.495883413561E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3318320E-01 (-0.3100941E-01) number of electron 319.9999960 magnetization augmentation part 24.4150749 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7081 1.3119 0.6667 0.1457 free energy = -0.495978763580E+03 energy without entropy= -0.495953570570E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.6145502E-02 (-0.2101900E-02) number of electron 319.9999961 magnetization augmentation part 24.1454843 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6003 1.3103 0.4762 0.4762 0.1384 free energy = -0.495972618078E+03 energy without entropy= -0.495912771849E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3919574E-01 (-0.5298863E-02) number of electron 319.9999961 magnetization augmentation part 24.2244886 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5208 1.3308 0.5205 0.5205 0.1374 0.0951 free energy = -0.495933422337E+03 energy without entropy= -0.495870983111E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.4100631E-02 (-0.9877944E-02) number of electron 319.9999961 magnetization augmentation part 24.2580020 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6906 2.0969 0.9784 0.4388 0.4388 0.1400 0.0504 free energy = -0.495929321706E+03 energy without entropy= -0.495866323519E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.7312054E-02 (-0.5439482E-02) number of electron 319.9999961 magnetization augmentation part 24.1770691 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7411 2.4098 0.9661 0.6307 0.6307 0.3601 0.1395 0.0507 free energy = -0.495936633759E+03 energy without entropy= -0.495870526492E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1194124E-01 (-0.2175960E-02) number of electron 319.9999961 magnetization augmentation part 24.2675122 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7641 2.4788 1.0517 1.0517 0.4865 0.4865 0.3678 0.1395 0.0507 free energy = -0.495924692516E+03 energy without entropy= -0.495858836387E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1295350E-02 (-0.1707422E-03) number of electron 319.9999961 magnetization augmentation part 24.2988332 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7714 2.3465 1.1157 1.1157 0.7982 0.4974 0.4974 0.3816 0.1395 0.0507 free energy = -0.495925987866E+03 energy without entropy= -0.495863973041E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.4530715E-03 (-0.5540940E-04) number of electron 319.9999961 magnetization augmentation part 24.2376492 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7837 2.3553 1.2652 1.2652 0.8546 0.5566 0.5566 0.3969 0.3969 0.1395 0.0507 free energy = -0.495925534795E+03 energy without entropy= -0.495857452924E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.8853335E-03 (-0.2649508E-03) number of electron 319.9999961 magnetization augmentation part 24.2678465 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8207 2.3040 1.8973 1.1270 0.8448 0.8448 0.5319 0.5319 0.1395 0.3779 0.3779 0.0507 free energy = -0.495924649461E+03 energy without entropy= -0.495858591946E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1269406E-03 (-0.4006629E-05) number of electron 319.9999961 magnetization augmentation part 24.2746627 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8126 2.2907 1.9214 1.1302 0.9450 0.9450 0.5402 0.5402 0.4473 0.4008 0.4008 0.1395 0.0507 free energy = -0.495924776402E+03 energy without entropy= -0.495859396048E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.9729163E-04 (-0.1259020E-05) number of electron 319.9999961 magnetization augmentation part 24.2746627 magnetization free energy = -0.495924679110E+03 energy without entropy= -0.495858393740E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1020 2 -41.1020 3 -44.5529 4 -44.5529 5 -99.4464 6 -96.4229 7 -99.4464 8 -96.4231 9 -79.1371 10 -76.3079 11 -79.1371 12 -76.3080 13 -79.2094 14 -76.1679 15 -79.2094 16 -76.1677 17 -78.9473 18 -76.3768 19 -78.9473 20 -76.3768 21 -79.0091 22 -76.4313 23 -79.0091 24 -76.4314 25 -78.0372 26 -76.9176 27 -78.0372 28 -76.9176 29 -78.0664 30 -76.7618 31 -78.0664 32 -76.7618 33 -77.5869 34 -77.4341 35 -77.5869 36 -77.4341 37 -80.4374 38 -81.9166 39 -80.4374 40 -81.9166 41 -80.3405 42 -81.0125 43 -80.3405 44 -81.0125 45 -81.7255 46 -80.0056 47 -81.7255 48 -80.0056 49 -42.0198 50 -40.1796 51 -42.0198 52 -40.1797 53 -41.6883 54 -40.1478 55 -41.6883 56 -40.1478 57 -41.6035 58 -40.0041 59 -41.6035 60 -40.0041 61 -41.9659 62 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----------------------------------------------------------------------------------------------- 0.600E+02 -.287E+02 -.109E+03 0.362E-12 0.155E-12 -.277E-11 -.600E+02 0.287E+02 0.107E+03 0.157E-01 0.235E-01 0.178E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00330 -0.00171 15.17272 -0.003997 -0.019455 0.511822 3.60193 4.94859 15.17272 -0.003997 -0.019455 0.511822 6.75928 8.93293 21.13518 0.102033 0.059745 0.356878 3.15405 3.98264 21.13518 0.102033 0.059745 0.356878 3.22177 8.13672 18.24761 -0.244144 -0.329056 0.456802 3.98207 1.77538 12.35114 -0.133038 -0.024735 -0.095703 6.82701 3.18642 18.24761 -0.244144 -0.329056 0.456802 0.37684 6.72568 12.35114 -0.133038 -0.024735 -0.095703 0.67914 2.17462 18.59635 -0.018171 0.161537 0.135741 6.54045 7.74337 12.06664 0.153059 -0.226893 0.236625 4.28437 7.12491 18.59635 -0.018171 0.161537 0.135741 2.93522 2.79308 12.06664 0.153059 -0.226893 0.236625 3.17986 9.15622 19.36134 0.022665 0.140475 0.124010 4.03560 0.75986 11.28827 -0.052138 0.270334 0.472902 6.78510 4.20593 19.36134 0.022665 0.140475 0.124010 0.43037 5.71015 11.28827 -0.052138 0.270334 0.472902 3.54533 8.77371 16.95818 -0.049599 -0.030485 0.189867 3.68580 1.12442 13.72188 -0.061076 0.051471 -0.176047 7.15057 3.82341 16.95818 -0.049599 -0.030485 0.189867 0.08056 6.07472 13.72188 -0.061076 0.051471 -0.176047 1.89264 7.45289 18.18379 0.255756 0.207674 0.153045 5.30555 2.45926 12.50088 0.137893 0.058769 0.150163 5.49788 2.50259 18.18379 0.255756 0.207674 0.153045 1.70031 7.40956 12.50088 0.137893 0.058769 0.150163 1.57457 0.70547 16.40066 0.210117 -0.419738 -0.207895 5.61498 9.18173 14.21039 -0.359595 0.073443 -0.104954 5.17981 5.65577 16.40066 0.210117 -0.419738 -0.207895 2.00975 4.23143 14.21039 -0.359595 0.073443 -0.104954 2.39244 4.98185 17.00978 -0.089391 -0.326304 -0.031756 4.85213 4.87319 13.67645 0.472213 0.023110 -0.227593 5.99767 0.03155 17.00978 -0.089391 -0.326304 -0.031756 1.24689 9.82348 13.67645 0.472213 0.023110 -0.227593 0.37384 7.91515 15.81027 -0.243468 -0.105356 -0.106944 6.77088 1.95662 14.82351 -0.211017 0.128329 0.156825 3.97907 2.96486 15.81027 -0.243468 -0.105356 -0.106944 3.16564 6.90692 14.82351 -0.211017 0.128329 0.156825 1.06837 0.33218 20.54921 0.202609 -0.051627 -0.406071 1.06875 7.60911 22.04153 0.063865 0.118659 -0.033862 4.67360 5.28247 20.54921 0.202609 -0.051627 -0.406071 4.67398 2.65882 22.04153 0.063865 0.118659 -0.033862 1.75079 5.25508 20.55745 -0.273127 0.172679 0.107107 1.78111 2.61309 22.05839 -0.010574 0.004764 0.105126 5.35602 0.30478 20.55745 -0.273127 0.172679 0.107107 5.38634 7.56338 22.05839 -0.010574 0.004764 0.105126 3.18481 5.11935 22.98314 -0.021853 0.049598 0.099451 3.18516 2.80527 19.57599 0.009524 -0.208740 -0.212321 6.79004 0.16905 22.98314 -0.021853 0.049598 0.099451 6.79040 7.75557 19.57599 0.009524 -0.208740 -0.212321 1.36921 1.22816 17.19405 -0.026332 0.109260 0.190950 5.83964 8.67356 13.38824 -0.001508 -0.192448 -0.167354 4.97445 6.17845 17.19405 -0.026332 0.109260 0.190950 2.23441 3.72326 13.38824 -0.001508 -0.192448 -0.167354 2.33816 0.10539 16.59503 -0.310195 0.311460 -0.145763 4.87717 9.80986 13.96212 0.025880 0.012553 0.030953 5.94339 5.05568 16.59503 -0.310195 0.311460 -0.145763 1.27193 4.85957 13.96212 0.025880 0.012553 0.030953 1.52485 4.52566 16.84911 0.378678 0.176711 -0.028244 5.70074 5.39472 13.68486 0.029983 0.024762 -0.029941 5.13008 9.47595 16.84911 0.378678 0.176711 -0.028244 2.09551 0.44442 13.68486 0.029983 0.024762 -0.029941 2.17315 5.82412 17.45550 -0.067893 0.094181 -0.049448 5.01801 4.09056 13.09925 -0.025258 -0.089786 -0.136547 5.77838 0.87383 17.45550 -0.067893 0.094181 -0.049448 1.41277 9.04085 13.09925 -0.025258 -0.089786 -0.136547 0.99795 7.65128 16.50927 0.048131 -0.040113 -0.181542 6.24348 2.22460 14.02861 -0.012101 -0.036598 -0.254456 4.60318 2.70099 16.50927 0.048131 -0.040113 -0.181542 2.63825 7.17490 14.02861 -0.012101 -0.036598 -0.254456 0.27101 7.17432 15.14618 0.076478 0.105320 -0.030461 6.95081 2.74544 15.36881 0.076073 -0.093920 -0.228160 3.87625 2.22403 15.14618 0.076478 0.105320 -0.030461 3.34558 7.69573 15.36881 0.076073 -0.093920 -0.228160 0.70682 0.92631 19.81765 0.098799 0.060257 0.046831 0.69105 7.01122 22.72730 -0.012455 0.178815 0.059635 4.31206 5.87660 19.81765 0.098799 0.060257 0.046831 4.29628 2.06093 22.72730 -0.012455 0.178815 0.059635 1.86976 9.78588 20.09125 -0.139108 0.139655 0.087278 1.87371 8.02810 22.43188 -0.104575 -0.130833 0.011406 5.47500 4.83559 20.09125 -0.139108 0.139655 0.087278 5.47894 3.07780 22.43188 -0.104575 -0.130833 0.011406 0.96764 4.94510 20.02030 -0.151032 -0.062240 -0.142900 0.96858 2.95463 22.49404 0.199251 -0.149858 -0.168249 4.57288 -0.00519 20.02030 -0.151032 -0.062240 -0.142900 4.57382 7.90492 22.49404 0.199251 -0.149858 -0.168249 1.54369 6.14299 20.92305 0.045755 -0.094981 -0.189783 1.53097 1.78052 21.56419 -0.032553 0.042541 -0.059179 5.14893 1.19269 20.92305 0.045755 -0.094981 -0.189783 5.13620 6.73082 21.56419 -0.032553 0.042541 -0.059179 2.38781 5.22499 23.54600 0.024235 -0.072053 0.013226 2.37008 2.69321 19.02872 -0.156953 -0.046556 -0.115931 5.99305 0.27469 23.54600 0.024235 -0.072053 0.013226 5.97532 7.64350 19.02872 -0.156953 -0.046556 -0.115931 0.34988 0.21971 23.58572 -0.000025 -0.020358 -0.013091 0.36981 7.70756 18.97862 0.178181 -0.003969 -0.152451 3.95512 5.17000 23.58572 -0.000025 -0.020358 -0.013091 3.97504 2.75726 18.97862 0.178181 -0.003969 -0.152451 ----------------------------------------------------------------------------------- total drift: 0.005889 0.006404 -0.011069 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.8910978610 eV energy without entropy= -500.8248124906 energy(sigma->0) = -500.85795518 d Force = 0.8431125E-01[ 0.265E-02, 0.166E+00] d Energy = 0.8429898E-01 0.123E-04 d Force =-0.3304777E+02[-0.325E+02,-0.336E+02] d Ewald =-0.3304839E+02 0.621E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.7251195E-01 (-0.1195779E+01) number of electron 319.9999955 magnetization augmentation part 24.3448677 magnetization free energy = -0.495997288356E+03 energy without entropy= -0.495939902708E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.4972493E+00 (-0.4271186E-01) number of electron 319.9999957 magnetization augmentation part 23.8806500 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1356 0.1356 free energy = -0.496494537692E+03 energy without entropy= -0.496447359998E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.4848626E+00 (-0.1853493E-01) number of electron 319.9999955 magnetization augmentation part 24.2795997 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5315 0.9335 0.1296 free energy = -0.496009675122E+03 energy without entropy= -0.495942512455E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.4554902E-02 (-0.4471214E-02) number of electron 319.9999955 magnetization augmentation part 24.2982582 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4651 0.9929 0.1306 0.2718 free energy = -0.496014230023E+03 energy without entropy= -0.495951106226E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.1637646E-01 (-0.1927708E-01) number of electron 319.9999955 magnetization augmentation part 24.2762752 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5065 1.2133 0.6200 0.1298 0.0631 free energy = -0.496030606488E+03 energy without entropy= -0.495976422277E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.1826152E-01 (-0.2984768E-02) number of electron 319.9999955 magnetization augmentation part 24.3069064 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6376 1.7368 0.8946 0.3649 0.1294 0.0621 free energy = -0.496012344969E+03 energy without entropy= -0.495948308379E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.4787692E-03 (-0.8351061E-03) number of electron 319.9999955 magnetization augmentation part 24.2727793 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7239 2.2215 0.9772 0.6215 0.3320 0.1293 0.0620 free energy = -0.496011866200E+03 energy without entropy= -0.495944729461E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1629835E-03 (-0.2465644E-03) number of electron 319.9999955 magnetization augmentation part 24.3019309 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7499 2.4173 0.9232 0.9232 0.4749 0.3191 0.1293 0.0620 free energy = -0.496011703217E+03 energy without entropy= -0.495947715376E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.2170538E-05 (-0.3305313E-04) number of electron 319.9999955 magnetization augmentation part 24.3019309 magnetization free energy = -0.496011705387E+03 energy without entropy= -0.495944811168E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1267 2 -41.1269 3 -44.5788 4 -44.5788 5 -99.4253 6 -96.4026 7 -99.4253 8 -96.4029 9 -79.1403 10 -76.2857 11 -79.1402 12 -76.2834 13 -79.1745 14 -76.1518 15 -79.1745 16 -76.1542 17 -78.8801 18 -76.3611 19 -78.8801 20 -76.3618 21 -79.0408 22 -76.3983 23 -79.0409 24 -76.3984 25 -78.0374 26 -76.9291 27 -78.0374 28 -76.9293 29 -78.0740 30 -76.7732 31 -78.0740 32 -76.7731 33 -77.5937 34 -77.4384 35 -77.5939 36 -77.4383 37 -80.4570 38 -81.9037 39 -80.4570 40 -81.9037 41 -80.3486 42 -81.0134 43 -80.3486 44 -81.0134 45 -81.7244 46 -80.0089 47 -81.7244 48 -80.0089 49 -41.9369 50 -40.1528 51 -41.9369 52 -40.1530 53 -41.7466 54 -40.2244 55 -41.7466 56 -40.2245 57 -41.6474 58 -40.0784 59 -41.6474 60 -40.0780 61 -41.9292 62 -40.2164 63 -41.9292 64 -40.2157 65 -41.6872 66 -40.5749 67 -41.6874 68 -40.5745 69 -40.7009 70 -41.4238 71 -40.7011 72 -41.4236 73 -43.4902 74 -45.3637 75 -43.4902 76 -45.3637 77 -43.2331 78 -45.3535 79 -43.2331 80 -45.3535 81 -43.3229 82 -44.8767 83 -43.3229 84 -44.8767 85 -44.1439 86 -44.0670 87 -44.1439 88 -44.0670 89 -45.3523 90 -43.3319 91 -45.3523 92 -43.3319 93 -45.3854 94 -43.1917 95 -45.3854 96 -43.1918 E-fermi : -2.3895 XC(G=0): -4.4300 alpha+bet : -3.1374 Fermi energy: -2.3894983972 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7668 2.00000 2 -27.7550 2.00000 3 -26.4911 2.00000 4 -26.4504 2.00000 5 -26.3180 2.00000 6 -26.2841 2.00000 7 -25.5958 2.00000 8 -25.5938 2.00000 9 -25.0709 2.00000 10 -25.0231 2.00000 11 -24.9036 2.00000 12 -24.8846 2.00000 13 -24.8344 2.00000 14 -24.8233 2.00000 15 -24.6267 2.00000 16 -24.6076 2.00000 17 -23.7047 2.00000 18 -23.6602 2.00000 19 -23.6462 2.00000 20 -23.6168 2.00000 21 -23.5283 2.00000 22 -23.4902 2.00000 23 -22.8029 2.00000 24 -22.7361 2.00000 25 -22.7054 2.00000 26 -22.6885 2.00000 27 -22.2441 2.00000 28 -22.2416 2.00000 29 -22.0638 2.00000 30 -22.0580 2.00000 31 -21.6579 2.00000 32 -21.5783 2.00000 33 -21.4716 2.00000 34 -21.4346 2.00000 35 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0.108E+02 0.231E+03 0.660E+01 -.846E+00 -.450E+01 -.539E-02 -.450E-02 0.900E-02 0.402E+02 0.663E+01 -.287E+02 -.469E+02 -.758E+01 0.244E+02 0.660E+01 0.888E+00 0.429E+01 -.326E-03 -.574E-04 -.977E-01 -.674E+02 -.635E+01 -.230E+03 0.740E+02 0.677E+01 0.235E+03 -.651E+01 -.430E+00 -.490E+01 0.113E-01 0.616E-03 0.105E-01 -.382E+02 0.405E+01 -.286E+02 0.445E+02 -.444E+01 0.240E+02 -.624E+01 0.365E+00 0.458E+01 -.379E-03 0.194E-03 -.988E-01 -.674E+02 -.635E+01 -.230E+03 0.740E+02 0.677E+01 0.235E+03 -.651E+01 -.430E+00 -.490E+01 0.113E-01 0.593E-03 0.105E-01 -.382E+02 0.405E+01 -.286E+02 0.445E+02 -.444E+01 0.240E+02 -.624E+01 0.365E+00 0.458E+01 -.387E-03 0.170E-04 -.994E-01 ----------------------------------------------------------------------------------------------- 0.560E+02 -.339E+02 -.776E+02 0.156E-12 0.193E-12 -.507E-11 -.559E+02 0.341E+02 0.102E+03 -.111E+00 -.205E+00 -.248E+02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00357 -0.00218 15.16782 -0.000616 -0.025937 0.509879 3.60166 4.94812 15.16782 -0.000616 -0.025937 0.509879 6.75984 8.93625 21.12623 0.102281 0.040030 0.401835 3.15460 3.98595 21.12623 0.102281 0.040030 0.401835 3.21980 8.13471 18.25580 -0.026013 0.005122 0.330732 3.98089 1.77363 12.35455 0.009122 0.174756 0.096677 6.82503 3.18441 18.25580 -0.026013 0.005122 0.330732 0.37565 6.72393 12.35455 0.009122 0.174756 0.096677 0.67861 2.17774 18.60428 0.036082 0.055768 0.152217 6.54187 7.74286 12.07136 0.061562 -0.121137 0.195667 4.28384 7.12804 18.60428 0.036082 0.055768 0.152217 2.93664 2.79257 12.07136 0.061562 -0.121137 0.195667 3.18007 9.15858 19.36782 0.029358 0.079716 0.096295 4.03544 0.76342 11.29507 -0.033231 0.044866 0.213046 6.78530 4.20829 19.36782 0.029358 0.079716 0.096295 0.43021 5.71372 11.29507 -0.033231 0.044866 0.213046 3.54518 8.77268 16.96566 -0.074717 -0.071822 0.239113 3.68648 1.12572 13.72256 -0.083995 0.023109 -0.079767 7.15041 3.82239 16.96566 -0.074717 -0.071822 0.239113 0.08125 6.07602 13.72256 -0.083995 0.023109 -0.079767 1.89535 7.45632 18.19247 0.034418 0.054782 0.142586 5.30643 2.46056 12.50651 0.104979 0.035160 0.115655 5.50058 2.50602 18.19247 0.034418 0.054782 0.142586 1.70119 7.41086 12.50651 0.104979 0.035160 0.115655 1.57368 0.70081 16.39812 -0.067767 -0.055750 0.040841 5.60766 9.18184 14.20815 -0.085135 -0.126003 -0.077327 5.17891 5.65110 16.39812 -0.067767 -0.055750 0.040841 2.00243 4.23154 14.20815 -0.085135 -0.126003 -0.077327 2.39494 4.97583 17.01495 0.013979 -0.035403 0.072298 4.86233 4.87078 13.67715 0.157330 -0.042746 -0.148904 6.00017 0.02554 17.01495 0.013979 -0.035403 0.072298 1.25709 9.82108 13.67715 0.157330 -0.042746 -0.148904 0.36767 7.91156 15.81082 -0.238148 -0.026521 -0.054235 6.76300 1.95687 14.82772 -0.277587 -0.048719 -0.015554 3.97290 2.96126 15.81082 -0.238148 -0.026521 -0.054235 3.15777 6.90716 14.82772 -0.277587 -0.048719 -0.015554 1.07396 0.33343 20.54254 -0.061835 -0.013936 -0.129636 1.06924 7.61120 22.04169 0.018568 0.062866 0.034675 4.67919 5.28373 20.54254 -0.061835 -0.013936 -0.129636 4.67447 2.66091 22.04169 0.018568 0.062866 0.034675 1.74263 5.25387 20.56145 -0.128157 -0.035689 0.048235 1.78193 2.60985 22.06296 0.157391 -0.094421 -0.037427 5.34786 0.30358 20.56145 -0.128157 -0.035689 0.048235 5.38717 7.56014 22.06296 0.157391 -0.094421 -0.037427 3.18491 5.12103 22.98405 -0.027080 0.046494 0.087269 3.18529 2.80096 19.57153 0.048993 -0.171178 -0.125910 6.79015 0.17074 22.98405 -0.027080 0.046494 0.087269 6.79052 7.75125 19.57153 0.048993 -0.171178 -0.125910 1.37008 1.22980 17.19667 0.032722 -0.068360 -0.093216 5.83829 8.67111 13.38608 -0.042391 -0.140863 -0.102904 4.97532 6.18010 17.19667 0.032722 -0.068360 -0.093216 2.23306 3.72082 13.38608 -0.042391 -0.140863 -0.102904 2.33600 0.10932 16.59176 -0.100901 0.135491 -0.095743 4.87863 9.81014 13.96133 -0.160735 0.151611 -0.046933 5.94123 5.05962 16.59176 -0.100901 0.135491 -0.095743 1.27339 4.85985 13.96133 -0.160735 0.151611 -0.046933 1.52974 4.52822 16.84552 0.208078 0.061689 -0.044800 5.70118 5.39615 13.68147 0.241625 0.112271 -0.037805 5.13497 9.47851 16.84552 0.208078 0.061689 -0.044800 2.09595 0.44586 13.68147 0.241625 0.112271 -0.037805 2.17073 5.82581 17.45296 -0.008018 -0.076392 -0.131327 5.01657 4.09064 13.09557 0.029157 -0.120864 -0.172458 5.77596 0.87552 17.45296 -0.008018 -0.076392 -0.131327 1.41134 9.04094 13.09557 0.029157 -0.120864 -0.172458 0.99914 7.64968 16.50348 0.053773 -0.031808 -0.187933 6.24610 2.22233 14.02235 0.005368 -0.040972 -0.197341 4.60438 2.69938 16.50348 0.053773 -0.031808 -0.187933 2.64086 7.17263 14.02235 0.005368 -0.040972 -0.197341 0.27277 7.17692 15.14185 0.062922 0.026841 -0.082057 6.95272 2.74575 15.36169 0.118564 0.072539 -0.111282 3.87800 2.22663 15.14185 0.062922 0.026841 -0.082057 3.34748 7.69604 15.36169 0.118564 0.072539 -0.111282 0.70862 0.92709 19.81771 0.079925 0.137181 -0.067099 0.68879 7.01434 22.73055 0.024632 0.227605 -0.013779 4.31386 5.87738 19.81771 0.079925 0.137181 -0.067099 4.29403 2.06404 22.73055 0.024632 0.227605 -0.013779 1.86734 9.78794 20.09085 0.099025 0.029620 -0.050748 1.87549 8.02696 22.43298 -0.093770 -0.116359 0.017274 5.47258 4.83765 20.09085 0.099025 0.029620 -0.050748 5.48072 3.07667 22.43298 -0.093770 -0.116359 0.017274 0.96624 4.94357 20.01587 -0.212712 -0.057259 -0.148875 0.97097 2.95126 22.49103 0.016461 -0.060299 -0.063607 4.57147 -0.00673 20.01587 -0.212712 -0.057259 -0.148875 4.57620 7.90156 22.49103 0.016461 -0.060299 -0.063607 1.54488 6.14231 20.91691 -0.025591 0.098114 -0.111784 1.52971 1.78173 21.56057 -0.003394 0.069365 -0.028053 5.15012 1.19202 20.91691 -0.025591 0.098114 -0.111784 5.13495 6.73202 21.56057 -0.003394 0.069365 -0.028053 2.38973 5.22357 23.54989 -0.017053 -0.067734 0.005894 2.36908 2.69287 19.02746 -0.186150 -0.057654 -0.164910 5.99496 0.27328 23.54989 -0.017053 -0.067734 0.005894 5.97431 7.64316 19.02746 -0.186150 -0.057654 -0.164910 0.34807 0.21982 23.58849 0.047434 -0.023453 -0.009085 0.37155 7.70796 18.97619 0.161248 -0.013713 -0.169691 3.95331 5.17011 23.58849 0.047434 -0.023453 -0.009085 3.97678 2.75766 18.97619 0.161248 -0.013713 -0.169691 ----------------------------------------------------------------------------------- total drift: -0.001764 0.014818 -0.023575 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.9772402160 eV energy without entropy= -500.9103459963 energy(sigma->0) = -500.94379311 d Force = 0.8484876E-01[ 0.565E-01, 0.113E+00] d Energy = 0.8614236E-01-0.129E-02 d Force =-0.3406747E+02[-0.341E+02,-0.341E+02] d Ewald =-0.3406780E+02 0.331E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.086142 1 .order -0.084849 -0.113211 -0.056486 (g-gl).g = 0.376E+00 g.g = 0.401E+00 gl.gl = 0.868E+00 g(Force) = 0.401E+00 g(Stress)= 0.000E+00 ortho = 0.826E-02 gamma = 0.43267 trial = 0.27995 opt step = 0.50365 (harmonic = 0.55872) maximal distance =0.01835325 next E = -501.000469 (d E = -0.10937) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2199598E-01 (-0.7640514E+00) number of electron 319.9999956 magnetization augmentation part 24.3648703 magnetization free energy = -0.496033699193E+03 energy without entropy= -0.495977433717E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.5194683E+00 (-0.3235557E-01) number of electron 319.9999957 magnetization augmentation part 23.8961176 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1292 0.1292 free energy = -0.496553167443E+03 energy without entropy= -0.496506921178E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.5126038E+00 (-0.1250895E-01) number of electron 319.9999956 magnetization augmentation part 24.2619831 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5020 0.8649 0.1391 free energy = -0.496040563598E+03 energy without entropy= -0.495972144901E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.2850739E-01 (-0.1187103E-01) number of electron 319.9999956 magnetization augmentation part 24.3496173 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3998 0.9561 0.1216 0.1216 free energy = -0.496069070986E+03 energy without entropy= -0.496021081138E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1949421E-01 (-0.1138969E-01) number of electron 319.9999956 magnetization augmentation part 24.3786011 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4960 1.2097 0.5417 0.1469 0.0858 free energy = -0.496049576772E+03 energy without entropy= -0.495997779158E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3212896E-02 (-0.1060143E-02) number of electron 319.9999956 magnetization augmentation part 24.2457717 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6153 1.5438 0.9019 0.3956 0.1502 0.0848 free energy = -0.496046363876E+03 energy without entropy= -0.495978445029E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1715265E-02 (-0.3799867E-02) number of electron 319.9999956 magnetization augmentation part 24.3581580 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6940 2.1128 1.0177 0.5268 0.2699 0.1518 0.0846 free energy = -0.496044648611E+03 energy without entropy= -0.495987338298E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.3084279E-02 (-0.2363097E-03) number of electron 319.9999956 magnetization augmentation part 24.3072895 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7375 2.4581 0.9850 0.7960 0.4014 0.2853 0.1517 0.0847 free energy = -0.496041564331E+03 energy without entropy= -0.495976659760E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2450675E-04 (-0.2271769E-03) number of electron 319.9999956 magnetization augmentation part 24.3157760 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7566 2.4665 1.0105 1.0105 0.6688 0.0847 0.1518 0.3895 0.2705 free energy = -0.496041539825E+03 energy without entropy= -0.495977359393E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.5458671E-05 (-0.4178745E-04) number of electron 319.9999956 magnetization augmentation part 24.3157760 magnetization free energy = -0.496041545283E+03 energy without entropy= -0.495977417978E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1495 2 -41.1495 3 -44.5945 4 -44.5945 5 -99.4084 6 -96.3969 7 -99.4084 8 -96.3954 9 -79.1408 10 -76.2829 11 -79.1408 12 -76.2849 13 -79.1432 14 -76.1538 15 -79.1432 16 -76.1519 17 -78.8288 18 -76.3602 19 -78.8287 20 -76.3589 21 -79.0651 22 -76.3848 23 -79.0651 24 -76.3861 25 -78.0383 26 -76.9409 27 -78.0383 28 -76.9409 29 -78.0797 30 -76.7860 31 -78.0797 32 -76.7862 33 -77.5999 34 -77.4426 35 -77.6000 36 -77.4425 37 -80.4677 38 -81.8866 39 -80.4676 40 -81.8865 41 -80.3495 42 -81.0067 43 -80.3495 44 -81.0067 45 -81.7161 46 -80.0078 47 -81.7161 48 -80.0078 49 -41.8715 50 -40.1358 51 -41.8715 52 -40.1362 53 -41.7963 54 -40.2943 55 -41.7963 56 -40.2939 57 -41.6835 58 -40.1449 59 -41.6835 60 -40.1453 61 -41.8983 62 -40.2289 63 -41.8983 64 -40.2290 65 -41.6996 66 -40.5465 67 -41.6996 68 -40.5466 69 -40.7183 70 -41.4650 71 -40.7186 72 -41.4650 73 -43.5275 74 -45.3242 75 -43.5275 76 -45.3242 77 -43.3042 78 -45.3418 79 -43.3042 80 -45.3418 81 -43.3141 82 -44.9174 83 -43.3141 84 -44.9174 85 -44.1918 86 -44.0549 87 -44.1918 88 -44.0549 89 -45.3457 90 -43.3412 91 -45.3457 92 -43.3412 93 -45.3815 94 -43.1942 95 -45.3815 96 -43.1942 E-fermi : -2.3862 XC(G=0): -4.4316 alpha+bet : -3.1374 Fermi energy: -2.3862358454 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7720 2.00000 2 -27.7601 2.00000 3 -26.4696 2.00000 4 -26.4247 2.00000 5 -26.3125 2.00000 6 -26.2746 2.00000 7 -25.6062 2.00000 8 -25.6039 2.00000 9 -25.1041 2.00000 10 -25.0527 2.00000 11 -24.9353 2.00000 12 -24.9142 2.00000 13 -24.8556 2.00000 14 -24.8443 2.00000 15 -24.6286 2.00000 16 -24.6108 2.00000 17 -23.7119 2.00000 18 -23.6858 2.00000 19 -23.6432 2.00000 20 -23.5900 2.00000 21 -23.5175 2.00000 22 -23.4705 2.00000 23 -22.8028 2.00000 24 -22.7391 2.00000 25 -22.7059 2.00000 26 -22.6889 2.00000 27 -22.2581 2.00000 28 -22.2547 2.00000 29 -22.0748 2.00000 30 -22.0685 2.00000 31 -21.6816 2.00000 32 -21.6011 2.00000 33 -21.4987 2.00000 34 -21.4642 2.00000 35 -20.7519 2.00000 36 -20.7223 2.00000 37 -20.6700 2.00000 38 -20.6343 2.00000 39 -20.5454 2.00000 40 -20.4545 2.00000 41 -14.3243 2.00000 42 -14.2901 2.00000 43 -14.1518 2.00000 44 -14.1318 2.00000 45 -14.0635 2.00000 46 -13.8001 2.00000 47 -13.5187 2.00000 48 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1289780 Edisp (eV): -4.96475 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77431.79307 77533.70401-83780.60455 -315.11955 1107.48686 422.43500 Hartree 82378.20375 82665.53605-76575.39211 -164.29329 510.09578 211.89419 E(xc) -1468.59373 -1470.23135 -1470.57793 -0.89108 3.35307 1.00348 Local ************************156086.07863 442.37767 -1460.38731 -575.13334 n-local -845.56477 -845.26286 -848.81489 0.16938 5.48505 1.00062 augment 208.14261 214.13055 214.33644 2.41217 -10.42277 -3.95759 Kinetic 6076.95150 6159.64448 6164.58892 34.24996 -154.79104 -57.10226 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.74644 -6.90958 -6.09085 0.05607 0.18526 0.01295 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-.673E+02 -.624E+01 -.230E+03 0.739E+02 0.665E+01 0.235E+03 -.652E+01 -.421E+00 -.492E+01 -.799E-02 -.591E-04 -.405E-02 -.381E+02 0.376E+01 -.288E+02 0.445E+02 -.414E+01 0.239E+02 -.625E+01 0.337E+00 0.457E+01 0.269E-03 -.430E-03 0.707E-01 -.673E+02 -.624E+01 -.230E+03 0.739E+02 0.665E+01 0.235E+03 -.652E+01 -.421E+00 -.492E+01 -.798E-02 -.362E-04 -.405E-02 -.381E+02 0.376E+01 -.288E+02 0.445E+02 -.414E+01 0.239E+02 -.625E+01 0.337E+00 0.457E+01 0.276E-03 -.233E-03 0.714E-01 ----------------------------------------------------------------------------------------------- 0.527E+02 -.389E+02 -.119E+03 -.171E-12 -.995E-13 0.392E-11 -.527E+02 0.388E+02 0.100E+03 -.573E-01 0.805E-01 0.180E+02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00379 -0.00255 15.16390 0.003869 -0.031163 0.505569 3.60144 4.94774 15.16390 0.003869 -0.031163 0.505569 6.76028 8.93889 21.11909 0.099803 0.026952 0.421460 3.15504 3.98860 21.11909 0.099803 0.026952 0.421460 3.21822 8.13310 18.26234 0.154790 0.274418 0.234248 3.97994 1.77223 12.35728 0.097665 0.340981 0.054932 6.82346 3.18280 18.26234 0.154790 0.274418 0.234248 0.37470 6.72253 12.35728 0.097665 0.340981 0.054932 0.67819 2.18024 18.61061 0.078636 -0.028116 0.167621 6.54301 7.74246 12.07513 0.069641 -0.126622 0.243590 4.28342 7.13054 18.61061 0.078636 -0.028116 0.167621 2.93778 2.79216 12.07513 0.069641 -0.126622 0.243590 3.18023 9.16047 19.37300 0.033934 0.030226 0.075584 4.03531 0.76627 11.30051 -0.022225 -0.016676 0.183533 6.78546 4.21018 19.37300 0.033934 0.030226 0.075584 0.43008 5.71657 11.30051 -0.022225 -0.016676 0.183533 3.54505 8.77187 16.97164 -0.094639 -0.103385 0.278550 3.68703 1.12677 13.72310 -0.099833 0.004793 -0.011312 7.15029 3.82157 16.97164 -0.094639 -0.103385 0.278550 0.08179 6.07706 13.72310 -0.099833 0.004793 -0.011312 1.89751 7.45906 18.19940 -0.148087 -0.069333 0.136331 5.30713 2.46160 12.51100 0.015421 -0.011604 0.124419 5.50274 2.50876 18.19940 -0.148087 -0.069333 0.136331 1.70190 7.41190 12.51100 0.015421 -0.011604 0.124419 1.57296 0.69708 16.39610 -0.292690 0.231739 0.229740 5.60182 9.18193 14.20637 0.133473 -0.288408 -0.051249 5.17820 5.64737 16.39610 -0.292690 0.231739 0.229740 1.99658 4.23164 14.20637 0.133473 -0.288408 -0.051249 2.39694 4.97102 17.01909 0.094255 0.196041 0.156563 4.87048 4.86886 13.67770 -0.092694 -0.097521 -0.084878 6.00217 0.02073 17.01909 0.094255 0.196041 0.156563 1.26525 9.81915 13.67770 -0.092694 -0.097521 -0.084878 0.36274 7.90868 15.81125 -0.232078 0.032981 -0.009211 6.75671 1.95706 14.83108 -0.333326 -0.186852 -0.152498 3.96797 2.95839 15.81125 -0.232078 0.032981 -0.009211 3.15148 6.90736 14.83108 -0.333326 -0.186852 -0.152498 1.07843 0.33443 20.53721 -0.283328 0.021851 0.105021 1.06963 7.61288 22.04182 0.008196 0.016416 0.127010 4.68366 5.28473 20.53721 -0.283328 0.021851 0.105021 4.67486 2.66258 22.04182 0.008196 0.016416 0.127010 1.73611 5.25291 20.56465 -0.016347 -0.205698 0.011587 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5.47064 4.83929 20.09053 0.300386 -0.064951 -0.170567 5.48215 3.07576 22.43386 -0.141688 -0.134135 -0.016634 0.96511 4.94234 20.01233 -0.260499 -0.053160 -0.154901 0.97287 2.94857 22.48862 -0.089421 -0.009798 -0.007432 4.57034 -0.00795 20.01233 -0.260499 -0.053160 -0.154901 4.57810 7.89886 22.48862 -0.089421 -0.009798 -0.007432 1.54584 6.14177 20.91200 -0.078548 0.257519 -0.057081 1.52871 1.78269 21.55769 0.017349 0.091625 -0.008696 5.15107 1.19147 20.91200 -0.078548 0.257519 -0.057081 5.13394 6.73298 21.55769 0.017349 0.091625 -0.008696 2.39126 5.22244 23.55300 0.006370 -0.077588 -0.025844 2.36827 2.69260 19.02645 -0.210021 -0.066218 -0.203390 5.99649 0.27215 23.55300 0.006370 -0.077588 -0.025844 5.97351 7.64289 19.02645 -0.210021 -0.066218 -0.203390 0.34662 0.21990 23.59070 0.049083 -0.024569 -0.025181 0.37294 7.70828 18.97425 0.147204 -0.021387 -0.183131 3.95186 5.17020 23.59070 0.049083 -0.024569 -0.025181 3.97818 2.75798 18.97425 0.147204 -0.021387 -0.183131 ----------------------------------------------------------------------------------- total drift: 0.001333 0.006196 -0.015677 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.0062997264 eV energy without entropy= -500.9421724211 energy(sigma->0) = -500.97423607 d Force = 0.2877611E-01[ 0.124E-01, 0.451E-01] d Energy = 0.2905951E-01-0.283E-03 d Force =-0.2719696E+02[-0.272E+02,-0.272E+02] d Ewald =-0.2719713E+02 0.163E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.9031235E-01 (-0.1418155E+01) number of electron 319.9999967 magnetization augmentation part 24.3810341 magnetization free energy = -0.496131852175E+03 energy without entropy= -0.496078095630E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.7210650E+00 (-0.5425263E-01) number of electron 319.9999966 magnetization augmentation part 23.8913106 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1492 0.1492 free energy = -0.496852917214E+03 energy without entropy= -0.496807738195E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.7027675E+00 (-0.1664445E-01) number of electron 319.9999966 magnetization augmentation part 24.2522668 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5247 0.8829 0.1666 free energy = -0.496150149717E+03 energy without entropy= -0.496082125806E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1762999E-01 (-0.1017489E-01) number of electron 319.9999967 magnetization augmentation part 24.4262589 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6024 1.0887 0.1795 0.5391 free energy = -0.496167779703E+03 energy without entropy= -0.496128508604E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.3081740E-02 (-0.8510149E-03) number of electron 319.9999967 magnetization augmentation part 24.2033035 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6007 1.2917 0.6673 0.1953 0.2485 free energy = -0.496170861443E+03 energy without entropy= -0.496107871507E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1533066E-01 (-0.3186757E-02) number of electron 319.9999967 magnetization augmentation part 24.2813254 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5378 1.4019 0.7199 0.2977 0.1892 0.0802 free energy = -0.496155530779E+03 energy without entropy= -0.496092489245E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) : 0.4201513E-02 (-0.5794998E-02) number of electron 319.9999967 magnetization augmentation part 24.3191403 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6439 2.0674 0.8831 0.4550 0.2027 0.2027 0.0529 free energy = -0.496151329266E+03 energy without entropy= -0.496088797699E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.3084731E-03 (-0.1262438E-02) number of electron 319.9999967 magnetization augmentation part 24.3584544 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7446 2.5697 0.9185 0.9185 0.1912 0.2807 0.2807 0.0528 free energy = -0.496151020793E+03 energy without entropy= -0.496093067667E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1096963E-02 (-0.8601053E-04) number of electron 319.9999967 magnetization augmentation part 24.3468209 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7981 2.5141 1.1583 1.0831 0.8138 0.1920 0.2855 0.2855 0.0528 free energy = -0.496149923830E+03 energy without entropy= -0.496089722731E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.1199857E-02 (-0.1809303E-04) number of electron 319.9999967 magnetization augmentation part 24.3068057 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8160 2.4944 1.2456 1.2456 0.7697 0.7697 0.1920 0.2872 0.2872 0.0528 free energy = -0.496148723973E+03 energy without entropy= -0.496082984667E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.5376765E-04 (-0.1321318E-04) number of electron 319.9999967 magnetization augmentation part 24.3068057 magnetization free energy = -0.496148670205E+03 energy without entropy= -0.496083983940E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1620 2 -41.1620 3 -44.5976 4 -44.5976 5 -99.4028 6 -96.3815 7 -99.4028 8 -96.3820 9 -79.1364 10 -76.2782 11 -79.1364 12 -76.2770 13 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-43.1186 E-fermi : -2.3766 XC(G=0): -4.4350 alpha+bet : -3.1374 Fermi energy: -2.3766445948 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7849 2.00000 2 -27.7730 2.00000 3 -26.5068 2.00000 4 -26.4674 2.00000 5 -26.3344 2.00000 6 -26.3014 2.00000 7 -25.6030 2.00000 8 -25.6006 2.00000 9 -25.0726 2.00000 10 -25.0194 2.00000 11 -24.8923 2.00000 12 -24.8918 2.00000 13 -24.8808 2.00000 14 -24.8722 2.00000 15 -24.5476 2.00000 16 -24.5306 2.00000 17 -23.6912 2.00000 18 -23.6660 2.00000 19 -23.6489 2.00000 20 -23.6076 2.00000 21 -23.5341 2.00000 22 -23.5006 2.00000 23 -22.8494 2.00000 24 -22.7828 2.00000 25 -22.7517 2.00000 26 -22.7346 2.00000 27 -22.2541 2.00000 28 -22.2513 2.00000 29 -22.0488 2.00000 30 -22.0430 2.00000 31 -21.6305 2.00000 32 -21.5464 2.00000 33 -21.4396 2.00000 34 -21.4010 2.00000 35 -20.7612 2.00000 36 -20.7376 2.00000 37 -20.6962 2.00000 38 -20.6636 2.00000 39 -20.5469 2.00000 40 -20.4497 2.00000 41 -14.3520 2.00000 42 -14.3226 2.00000 43 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0.011 -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: 1289816 Edisp (eV): -4.96252 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77466.32323 77565.43074-83814.40390 -312.76064 1104.75722 425.48780 Hartree 82405.35223 82689.52026-76601.28041 -161.77679 509.35887 212.88429 E(xc) -1468.68764 -1470.36524 -1470.72386 -0.87757 3.33733 1.01284 Local ************************156145.23874 437.92256 -1457.48092 -578.73435 n-local -845.41727 -845.13011 -848.90774 -0.11550 5.55941 1.07970 augment 208.09662 214.13686 214.38096 2.36877 -10.37500 -3.99407 Kinetic 6076.31253 6159.63724 6165.61753 33.94833 -154.25624 -57.82386 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.74959 -6.91760 -6.10367 0.05700 0.18957 0.01474 ------------------------------------------------------------------------------------- Total 2.99131 1.97044 -3.44371 -1.23383 1.09024 -0.07292 in kB 2.58211 1.70089 -2.97262 -1.06504 0.94110 -0.06294 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 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0.958E-03 0.639E-03 0.396E+02 0.585E+01 -.289E+02 -.462E+02 -.672E+01 0.246E+02 0.655E+01 0.816E+00 0.420E+01 -.255E-03 -.321E-03 0.155E-01 -.674E+02 -.605E+01 -.230E+03 0.740E+02 0.644E+01 0.235E+03 -.653E+01 -.402E+00 -.493E+01 -.167E-02 -.111E-03 0.335E-03 -.375E+02 0.325E+01 -.287E+02 0.438E+02 -.357E+01 0.240E+02 -.621E+01 0.289E+00 0.452E+01 0.237E-03 -.199E-03 0.159E-01 -.674E+02 -.605E+01 -.230E+03 0.740E+02 0.644E+01 0.235E+03 -.653E+01 -.402E+00 -.493E+01 -.167E-02 -.111E-03 0.336E-03 -.375E+02 0.325E+01 -.287E+02 0.438E+02 -.357E+01 0.240E+02 -.621E+01 0.289E+00 0.452E+01 0.227E-03 -.219E-03 0.158E-01 ----------------------------------------------------------------------------------------------- 0.477E+02 -.426E+02 -.101E+03 0.497E-12 0.169E-12 -.320E-11 -.477E+02 0.426E+02 0.966E+02 -.456E-01 -.220E-03 0.413E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00396 -0.00344 15.16765 0.005874 -0.050802 0.394176 3.60128 4.94685 15.16765 0.005874 -0.050802 0.394176 6.76231 8.94213 21.11809 0.086632 -0.016171 0.348201 3.15708 3.99184 21.11809 0.086632 -0.016171 0.348201 3.21896 8.13569 18.27297 0.065599 0.111185 0.132093 3.98046 1.77609 12.36103 0.199843 0.238316 0.169914 6.82420 3.18539 18.27297 0.065599 0.111185 0.132093 0.37523 6.72638 12.36103 0.199843 0.238316 0.169914 0.67897 2.18246 18.61998 0.077901 -0.022998 0.177562 6.54531 7.74004 12.08296 -0.100306 0.075998 0.156440 4.28420 7.13275 18.61998 0.077901 -0.022998 0.177562 2.94008 2.78974 12.08296 -0.100306 0.075998 0.156440 3.18093 9.16296 19.37969 0.033645 0.088973 0.153762 4.03483 0.76904 11.30917 0.009226 -0.128767 0.008993 6.78617 4.21266 19.37969 0.033645 0.088973 0.153762 0.42959 5.71934 11.30917 0.009226 -0.128767 0.008993 3.54343 8.76938 16.98236 -0.052244 -0.020111 0.170059 3.68605 1.12795 13.72350 -0.085316 -0.025072 0.108237 7.14867 3.81908 16.98236 -0.052244 -0.020111 0.170059 0.08081 6.07825 13.72350 -0.085316 -0.025072 0.108237 1.89749 7.46089 18.20892 -0.101971 -0.059056 0.153399 5.30812 2.46253 12.51773 0.058668 0.008457 0.092018 5.50272 2.51059 18.20892 -0.101971 -0.059056 0.153399 1.70289 7.41283 12.51773 0.058668 0.008457 0.092018 1.56762 0.69674 16.39754 -0.194501 0.080412 0.058789 5.59768 9.17751 14.20367 0.024806 -0.129686 -0.036653 5.17286 5.64704 16.39754 -0.194501 0.080412 0.058789 1.99245 4.22722 14.20367 0.024806 -0.129686 -0.036653 2.40054 4.96898 17.02595 0.130972 0.079680 0.068036 4.87770 4.86529 13.67696 -0.063810 -0.027500 -0.027427 6.00578 0.01868 17.02595 0.130972 0.079680 0.068036 1.27247 9.81558 13.67696 -0.063810 -0.027500 -0.027427 0.35385 7.90614 15.81157 -0.171223 0.008175 0.059004 6.74479 1.95434 14.83227 -0.260435 -0.028089 0.004479 3.95909 2.95584 15.81157 -0.171223 0.008175 0.059004 3.13956 6.90463 14.83227 -0.260435 -0.028089 0.004479 1.07875 0.33584 20.53318 -0.248448 -0.031446 0.128061 1.07017 7.61491 22.04395 -0.058811 0.041548 -0.017381 4.68398 5.28614 20.53318 -0.248448 -0.031446 0.128061 4.67541 2.66462 22.04395 -0.058811 0.041548 -0.017381 1.72891 5.24866 20.56823 -0.078168 -0.133604 0.008430 1.78761 2.60190 22.06833 0.172339 -0.046773 -0.045138 5.33415 0.29837 20.56823 -0.078168 -0.133604 0.008430 5.39284 7.55220 22.06833 0.172339 -0.046773 -0.045138 3.18437 5.12467 22.98710 0.013552 0.039980 0.032303 3.18677 2.79163 19.56333 -0.005466 -0.103532 -0.076230 6.78960 0.17437 22.98710 0.013552 0.039980 0.032303 6.79200 7.74193 19.56333 -0.005466 -0.103532 -0.076230 1.37270 1.22930 17.19616 0.019483 -0.070664 -0.119476 5.83507 8.66543 13.38153 -0.073686 -0.085474 -0.056882 4.97794 6.17960 17.19616 0.019483 -0.070664 -0.119476 2.22983 3.71514 13.38153 -0.073686 -0.085474 -0.056882 2.33358 0.11569 16.58554 0.051758 0.002289 -0.059631 4.87614 9.81481 13.95830 -0.170706 0.132224 -0.079140 5.93882 5.06598 16.58554 0.051758 0.002289 -0.059631 1.27090 4.86452 13.95830 -0.170706 0.132224 -0.079140 1.53892 4.53199 16.83865 0.033935 -0.070967 -0.056868 5.70832 5.40143 13.67516 0.294043 0.071663 -0.059435 5.14416 9.48228 16.83865 0.033935 -0.070967 -0.056868 2.10308 0.45114 13.67516 0.294043 0.071663 -0.059435 2.16737 5.82527 17.44575 0.022227 -0.055168 -0.102621 5.01535 4.08829 13.08637 0.101742 -0.099867 -0.160233 5.77261 0.87498 17.44575 0.022227 -0.055168 -0.102621 1.41012 9.03859 13.08637 0.101742 -0.099867 -0.160233 1.00200 7.64666 16.49088 0.026973 0.009411 -0.221508 6.25067 2.21787 14.00961 -0.006706 -0.035133 -0.160266 4.60723 2.69636 16.49088 0.026973 0.009411 -0.221508 2.64544 7.16817 14.00961 -0.006706 -0.035133 -0.160266 0.27649 7.18071 15.13280 0.030658 -0.042126 -0.143218 6.95830 2.74945 15.34961 0.113981 0.023066 -0.144462 3.88172 2.23041 15.13280 0.030658 -0.042126 -0.143218 3.35307 7.69975 15.34961 0.113981 0.023066 -0.144462 0.71259 0.93151 19.81533 0.052812 0.215122 -0.183713 0.68603 7.02425 22.73416 0.000489 0.206459 -0.024010 4.31783 5.88181 19.81533 0.052812 0.215122 -0.183713 4.29126 2.07395 22.73416 0.000489 0.206459 -0.024010 1.86805 9.79032 20.08751 0.253832 -0.035188 -0.141897 1.87621 8.02299 22.43453 -0.007915 -0.058633 0.039566 5.47329 4.84003 20.08751 0.253832 -0.035188 -0.141897 5.48145 3.07269 22.43453 -0.007915 -0.058633 0.039566 0.95983 4.94020 20.00613 -0.185030 -0.011611 -0.071426 0.97349 2.94555 22.48593 0.009319 -0.026746 -0.042900 4.56506 -0.01009 20.00613 -0.185030 -0.011611 -0.071426 4.57873 7.89585 22.48593 0.009319 -0.026746 -0.042900 1.54562 6.14522 20.90588 -0.070036 0.142140 -0.105374 1.52791 1.78515 21.55448 0.027441 0.003895 -0.060123 5.15085 1.19493 20.90588 -0.070036 0.142140 -0.105374 5.13315 6.73544 21.55448 0.027441 0.003895 -0.060123 2.39298 5.22003 23.55590 -0.079829 -0.067421 0.023463 2.36413 2.69127 19.02219 -0.063973 -0.051653 -0.123594 5.99822 0.26973 23.55590 -0.079829 -0.067421 0.023463 5.96936 7.64157 19.02219 -0.063973 -0.051653 -0.123594 0.34585 0.21961 23.59267 0.076964 -0.021928 -0.012897 0.37673 7.70828 18.96931 0.083864 -0.022808 -0.154484 3.95109 5.16991 23.59267 0.076964 -0.021928 -0.012897 3.98196 2.75799 18.96931 0.083864 -0.022808 -0.154484 ----------------------------------------------------------------------------------- total drift: 0.009812 0.010893 -0.023210 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.1111902103 eV energy without entropy= -501.0465039450 energy(sigma->0) = -501.07884708 d Force = 0.1057668E+00[ 0.872E-01, 0.124E+00] d Energy = 0.1048905E+00 0.876E-03 d Force =-0.3245773E+02[-0.324E+02,-0.325E+02] d Ewald =-0.3245751E+02-0.218E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.104890 1 .order -0.105767 -0.124334 -0.087200 (g-gl).g = 0.294E+00 g.g = 0.342E+00 gl.gl = 0.401E+00 g(Force) = 0.342E+00 g(Stress)= 0.000E+00 ortho = 0.555E-01 gamma = 0.73317 trial = 0.32469 opt step = 1.08715 (harmonic = 1.08715) maximal distance =0.03590772 next E = -501.214452 (d E = -0.20815) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1479868E-01 (-0.7822908E+01) number of electron 320.0000035 magnetization augmentation part 24.4552361 magnetization free energy = -0.496163522653E+03 energy without entropy= -0.496131878218E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.2127578E+01 (-0.3005435E+00) number of electron 320.0000033 magnetization augmentation part 23.6824528 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1837 0.1837 free energy = -0.498291101139E+03 energy without entropy= -0.498286614170E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.2023953E+01 (-0.6371755E-01) number of electron 320.0000035 magnetization augmentation part 24.2467964 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5751 0.9527 0.1974 free energy = -0.496267147804E+03 energy without entropy= -0.496199296712E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.4773388E-01 (-0.2907178E-01) number of electron 320.0000035 magnetization augmentation part 24.4712250 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7233 0.2099 1.2740 0.6860 free energy = -0.496314881684E+03 energy without entropy= -0.496291997415E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.3038104E-01 (-0.5924420E-02) number of electron 320.0000035 magnetization augmentation part 24.1902017 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6468 1.4577 0.7523 0.1886 0.1886 free energy = -0.496345262723E+03 energy without entropy= -0.496293994411E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.4913320E-01 (-0.5822724E-01) number of electron 320.0000035 magnetization augmentation part 24.1914680 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6347 1.7498 0.8202 0.3147 0.2216 0.0672 free energy = -0.496394395925E+03 energy without entropy= -0.496364855022E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.1161592E+00 (-0.1127909E-01) number of electron 320.0000034 magnetization augmentation part 24.2212673 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6532 2.0921 0.9069 0.3463 0.2126 0.2948 0.0662 free energy = -0.496278236742E+03 energy without entropy= -0.496213845294E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1692336E-01 (-0.8883489E-02) number of electron 320.0000035 magnetization augmentation part 24.3713372 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7385 2.5054 0.9072 0.9072 0.2877 0.2877 0.2088 0.0657 free energy = -0.496261313385E+03 energy without entropy= -0.496205162396E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2196109E-02 (-0.3801779E-03) number of electron 320.0000035 magnetization augmentation part 24.3404785 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8020 2.5709 1.0929 1.0929 0.7999 0.2923 0.2923 0.2090 0.0657 free energy = -0.496259117275E+03 energy without entropy= -0.496196862071E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.5081959E-03 (-0.2307237E-03) number of electron 320.0000035 magnetization augmentation part 24.3535959 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8360 2.6614 1.4582 1.1369 0.7074 0.7074 0.2892 0.2892 0.2090 0.0657 free energy = -0.496259625471E+03 energy without entropy= -0.496199524741E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.5752892E-03 (-0.3902953E-04) number of electron 320.0000035 magnetization augmentation part 24.3138199 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8389 2.6089 1.5714 1.2014 0.7909 0.7909 0.5735 0.2090 0.2886 0.2886 0.0657 free energy = -0.496259050182E+03 energy without entropy= -0.496193210606E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.2035404E-03 (-0.1303328E-04) number of electron 320.0000035 magnetization augmentation part 24.3344822 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8854 2.7826 1.8140 1.0974 0.9458 0.9458 0.7773 0.5254 0.2090 0.2885 0.2885 0.0657 free energy = -0.496258846642E+03 energy without entropy= -0.496195593215E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.2050841E-04 (-0.5140076E-05) number of electron 320.0000035 magnetization augmentation part 24.3344822 magnetization free energy = -0.496258826133E+03 energy without entropy= -0.496194332536E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1930 2 -41.1930 3 -44.5999 4 -44.5999 5 -99.3881 6 -96.3533 7 -99.3880 8 -96.3520 9 -79.1256 10 -76.2699 11 -79.1257 12 -76.2711 13 -79.2483 14 -76.0907 15 -79.2483 16 -76.0898 17 -78.7863 18 -76.3435 19 -78.7862 20 -76.3436 21 -78.9773 22 -76.3502 23 -78.9772 24 -76.3510 25 -78.1302 26 -76.8359 27 -78.1303 28 -76.8360 29 -78.1623 30 -76.6415 31 -78.1622 32 -76.6417 33 -77.5974 34 -77.4128 35 -77.5975 36 -77.4129 37 -80.3713 38 -81.9208 39 -80.3713 40 -81.9208 41 -80.2433 42 -80.9918 43 -80.2433 44 -80.9918 45 -81.7457 46 -79.8014 47 -81.7457 48 -79.8014 49 -42.1682 50 -40.0394 51 -42.1683 52 -40.0397 53 -41.8351 54 -40.0152 55 -41.8352 56 -40.0151 57 -41.7880 58 -39.8856 59 -41.7880 60 -39.8858 61 -42.0941 62 -40.0514 63 -42.0941 64 -40.0514 65 -41.6384 66 -40.4646 67 -41.6381 68 -40.4648 69 -40.6793 70 -41.2595 71 -40.6792 72 -41.2599 73 -43.4493 74 -45.4895 75 -43.4493 76 -45.4895 77 -43.1827 78 -45.5332 79 -43.1827 80 -45.5332 81 -43.1001 82 -44.8018 83 -43.1001 84 -44.8018 85 -44.0188 86 -44.1059 87 -44.0188 88 -44.1059 89 -45.4608 90 -43.0342 91 -45.4608 92 -43.0343 93 -45.4258 94 -42.9373 95 -45.4258 96 -42.9372 E-fermi : -2.3550 XC(G=0): -4.4402 alpha+bet : -3.1374 Fermi energy: 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EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289778 Edisp (eV): -4.95667 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77548.11498 77638.44800-83893.51933 -307.31382 1097.24769 431.52646 Hartree 82480.64743 82758.06224-76670.80803 -156.16451 508.11224 215.36503 E(xc) -1468.87712 -1470.65703 -1471.04316 -0.84700 3.29431 1.03144 Local ************************156293.16442 428.06748 -1450.94461 -586.80577 n-local -845.26537 -844.90176 -849.16010 -0.75240 5.67674 1.24613 augment 208.08943 214.26834 214.53948 2.25067 -10.21459 -4.04840 Kinetic 6075.73257 6160.88260 6168.55051 33.07740 -152.36264 -59.10415 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.74800 -6.93437 -6.12397 0.05836 0.20398 0.01835 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-.245E-01 -.675E+02 -.560E+01 -.230E+03 0.742E+02 0.595E+01 0.235E+03 -.656E+01 -.356E+00 -.495E+01 0.305E-02 -.944E-04 0.329E-02 -.362E+02 0.205E+01 -.285E+02 0.422E+02 -.228E+01 0.240E+02 -.609E+01 0.180E+00 0.440E+01 0.109E-03 0.713E-04 -.248E-01 -.675E+02 -.560E+01 -.230E+03 0.742E+02 0.595E+01 0.235E+03 -.656E+01 -.356E+00 -.495E+01 0.305E-02 -.897E-04 0.329E-02 -.362E+02 0.205E+01 -.285E+02 0.422E+02 -.228E+01 0.240E+02 -.609E+01 0.180E+00 0.440E+01 0.123E-03 0.131E-03 -.246E-01 ----------------------------------------------------------------------------------------------- 0.357E+02 -.511E+02 -.821E+02 0.774E-12 -.128E-12 -.530E-11 -.358E+02 0.511E+02 0.882E+02 0.632E-01 -.461E-01 -.616E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00436 -0.00553 15.17645 0.008196 -0.095523 0.143805 3.60088 4.94476 15.17645 0.008196 -0.095523 0.143805 6.76709 8.94974 21.11573 0.054328 -0.109862 0.180153 3.16185 3.99944 21.11573 0.054328 -0.109862 0.180153 3.22071 8.14177 18.29793 -0.143416 -0.277132 -0.107745 3.98169 1.78513 12.36986 0.463986 -0.023423 0.377178 6.82595 3.19147 18.29793 -0.143416 -0.277132 -0.107745 0.37645 6.73543 12.36986 0.463986 -0.023423 0.377178 0.68081 2.18767 18.64197 0.076866 -0.010725 0.201523 6.55071 7.73437 12.10134 -0.503503 0.552576 -0.027519 4.28604 7.13796 18.64197 0.076866 -0.010725 0.201523 2.94548 2.78407 12.10134 -0.503503 0.552576 -0.027519 3.18258 9.16879 19.39541 0.032742 0.231678 0.340753 4.03369 0.77555 11.32951 0.080992 -0.357338 -0.344052 6.78782 4.21850 19.39541 0.032742 0.231678 0.340753 0.42846 5.72585 11.32951 0.080992 -0.357338 -0.344052 3.53964 8.76353 17.00755 0.047514 0.174862 -0.085071 3.68374 1.13073 13.72444 -0.048314 -0.091456 0.383248 7.14487 3.81324 17.00755 0.047514 0.174862 -0.085071 0.07851 6.08103 13.72444 -0.048314 -0.091456 0.383248 1.89744 7.46518 18.23127 0.005726 -0.037529 0.197736 5.31045 2.46470 12.53354 0.134701 0.047085 0.026986 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----------------------------------------------------------------------------------- total drift: 0.009402 0.010285 -0.012242 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.2154922681 eV energy without entropy= -501.1509986710 energy(sigma->0) = -501.18324547 d Force = 0.1028291E+00[ 0.887E-03, 0.205E+00] d Energy = 0.1043021E+00-0.147E-02 d Force =-0.7569706E+02[-0.753E+02,-0.761E+02] d Ewald =-0.7569360E+02-0.346E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4728157E-01 (-0.9210014E+00) number of electron 320.0000044 magnetization augmentation part 24.3084910 magnetization free energy = -0.496306128207E+03 energy without entropy= -0.496241589883E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2446362E-01 (-0.2040607E-01) number of electron 320.0000044 magnetization augmentation part 24.3925173 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2921 0.2921 free energy = -0.496330591832E+03 energy without entropy= -0.496283091062E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.2932263E-01 (-0.1518961E-02) number of electron 320.0000044 magnetization augmentation part 24.1819634 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4443 0.8227 0.0660 free energy = -0.496359914462E+03 energy without entropy= -0.496301340240E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.3723175E-01 (-0.4360243E-02) number of electron 320.0000044 magnetization augmentation part 24.2952497 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3922 0.8749 0.0687 0.2331 free energy = -0.496322682713E+03 energy without entropy= -0.496257471937E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.8170443E-02 (-0.9346573E-02) number of electron 320.0000044 magnetization augmentation part 24.3052694 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4407 1.0791 0.5532 0.0690 0.0616 free energy = -0.496330853157E+03 energy without entropy= -0.496272709381E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.9269607E-02 (-0.3431234E-02) number of electron 320.0000044 magnetization augmentation part 24.3298517 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6313 1.7972 0.9073 0.3218 0.0707 0.0595 free energy = -0.496321583550E+03 energy without entropy= -0.496260350668E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1051338E-03 (-0.5241438E-03) number of electron 320.0000044 magnetization augmentation part 24.3385204 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7368 2.2798 0.8430 0.8430 0.3253 0.0705 0.0595 free energy = -0.496321478416E+03 energy without entropy= -0.496261673171E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4786010E-03 (-0.6409507E-04) number of electron 320.0000044 magnetization augmentation part 24.3031129 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7403 2.2781 0.9598 0.9598 0.5224 0.3324 0.0705 0.0595 free energy = -0.496320999815E+03 energy without entropy= -0.496255891976E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1709980E-03 (-0.2055149E-04) number of electron 320.0000044 magnetization augmentation part 24.3151134 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7809 2.2865 1.1455 1.1455 0.7393 0.4661 0.3345 0.0705 0.0595 free energy = -0.496320828817E+03 energy without entropy= -0.496257278276E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2691242E-05 (-0.3832365E-05) number of electron 320.0000044 magnetization augmentation part 24.3151134 magnetization free energy = -0.496320831508E+03 energy without entropy= -0.496257517827E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2078 2 -41.2078 3 -44.5913 4 -44.5913 5 -99.3896 6 -96.3609 7 -99.3896 8 -96.3612 9 -79.1366 10 -76.2611 11 -79.1366 12 -76.2610 13 -79.2448 14 -76.0754 15 -79.2448 16 -76.0754 17 -78.7773 18 -76.3610 19 -78.7773 20 -76.3614 21 -78.9872 22 -76.3713 23 -78.9872 24 -76.3719 25 -78.1465 26 -76.8196 27 -78.1465 28 -76.8197 29 -78.1768 30 -76.6135 31 -78.1768 32 -76.6135 33 -77.6025 34 -77.4132 35 -77.6025 36 -77.4131 37 -80.3299 38 -81.9125 39 -80.3299 40 -81.9125 41 -80.2075 42 -80.9796 43 -80.2075 44 -80.9796 45 -81.7408 46 -79.7573 47 -81.7408 48 -79.7573 49 -42.1518 50 -40.0027 51 -42.1518 52 -40.0029 53 -41.8544 54 -40.0026 55 -41.8544 56 -40.0026 57 -41.7913 58 -39.8451 59 -41.7913 60 -39.8452 61 -42.0867 62 -40.0041 63 -42.0867 64 -40.0042 65 -41.6665 66 -40.4307 67 -41.6667 68 -40.4306 69 -40.6535 70 -41.2989 71 -40.6536 72 -41.2988 73 -43.3825 74 -45.4763 75 -43.3825 76 -45.4763 77 -43.1142 78 -45.5059 79 -43.1142 80 -45.5059 81 -43.0515 82 -44.8124 83 -43.0515 84 -44.8124 85 -43.9906 86 -44.0675 87 -43.9906 88 -44.0675 89 -45.4338 90 -43.0059 91 -45.4338 92 -43.0059 93 -45.4211 94 -42.8799 95 -45.4211 96 -42.8799 E-fermi : -2.3504 XC(G=0): -4.4332 alpha+bet : -3.1374 Fermi energy: -2.3503589478 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.8132 2.00000 2 -27.8013 2.00000 3 -26.5780 2.00000 4 -26.5485 2.00000 5 -26.3672 2.00000 6 -26.3428 2.00000 7 -25.5752 2.00000 8 -25.5726 2.00000 9 -24.9720 2.00000 10 -24.9613 2.00000 11 -24.9508 2.00000 12 -24.8911 2.00000 13 -24.7332 2.00000 14 -24.7167 2.00000 15 -24.3076 2.00000 16 -24.2927 2.00000 17 -23.6717 2.00000 18 -23.6712 2.00000 19 -23.6458 2.00000 20 -23.6214 2.00000 21 -23.5383 2.00000 22 -23.5318 2.00000 23 -22.9641 2.00000 24 -22.8894 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-.548E+02 -.874E+02 0.213E-13 0.341E-12 -.326E-11 -.328E+02 0.547E+02 0.847E+02 0.143E-02 0.361E-01 0.271E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00443 -0.00688 15.18029 0.000012 -0.098715 0.058235 3.60081 4.94341 15.18029 0.000012 -0.098715 0.058235 6.76900 8.95138 21.11627 0.029169 -0.125054 0.112502 3.16376 4.00109 21.11627 0.029169 -0.125054 0.112502 3.22025 8.14173 18.30513 -0.116612 -0.190184 -0.090551 3.98538 1.78785 12.37536 0.253115 -0.092043 0.170948 6.82548 3.19143 18.30513 -0.116612 -0.190184 -0.090551 0.38015 6.73814 12.37536 0.253115 -0.092043 0.170948 0.68194 2.18926 18.65043 0.051957 -0.013203 0.182122 6.54884 7.73650 12.10701 -0.358744 0.442173 -0.007185 4.28718 7.13955 18.65043 0.051957 -0.013203 0.182122 2.94361 2.78620 12.10701 -0.358744 0.442173 -0.007185 3.18334 9.17231 19.40285 0.018523 0.157191 0.276908 4.03391 0.77508 11.33354 0.081617 -0.214572 -0.216005 6.78858 4.22201 19.40285 0.018523 0.157191 0.276908 0.42867 5.72538 11.33354 0.081617 -0.214572 -0.216005 3.53877 8.76291 17.01498 0.056526 0.176893 -0.093029 3.68266 1.13097 13.72748 -0.012640 -0.067857 0.409651 7.14400 3.81262 17.01498 0.056526 0.176893 -0.093029 0.07743 6.08126 13.72748 -0.012640 -0.067857 0.409651 1.89746 7.46629 18.23981 0.002794 -0.062860 0.195912 5.31215 2.46573 12.53877 0.170025 0.063378 0.031420 5.50270 2.51599 18.23981 0.002794 -0.062860 0.195912 1.70691 7.41603 12.53877 0.170025 0.063378 0.031420 1.55136 0.69359 16.39942 0.016840 -0.196716 -0.234690 5.58336 9.16544 14.19527 -0.178306 0.233705 0.004738 5.15659 5.64388 16.39942 0.016840 -0.196716 -0.234690 1.97812 4.21515 14.19527 -0.178306 0.233705 0.004738 2.41315 4.96127 17.04630 0.122798 -0.119221 -0.108100 4.90010 4.85513 13.67527 0.011167 0.104957 0.068287 6.01838 0.01098 17.04630 0.122798 -0.119221 -0.108100 1.29487 9.80543 13.67527 0.011167 0.104957 0.068287 0.32633 7.89769 15.81406 -0.041877 -0.121876 0.112512 6.70729 1.94871 14.83833 -0.140958 0.261686 0.193287 3.93157 2.94739 15.81406 -0.041877 -0.121876 0.112512 3.10206 6.89900 14.83833 -0.140958 0.261686 0.193287 1.07853 0.33911 20.52204 -0.134041 -0.119880 0.088880 1.07032 7.62195 22.04798 -0.133864 0.119844 -0.267823 4.68377 5.28941 20.52204 -0.134041 -0.119880 0.088880 4.67556 2.67165 22.04798 -0.133864 0.119844 -0.267823 1.70507 5.23599 20.57935 -0.179660 0.066024 0.013273 1.80264 2.58690 22.07487 -0.062363 0.138080 0.103831 5.31031 0.28570 20.57935 -0.179660 0.066024 0.013273 5.40787 7.53720 22.07487 -0.062363 0.138080 0.103831 3.18350 5.13184 22.99345 0.077045 0.025325 -0.052445 3.18964 2.77331 19.54801 -0.125152 0.022949 -0.097278 6.78873 0.18154 22.99345 0.077045 0.025325 -0.052445 6.79488 7.72360 19.54801 -0.125152 0.022949 -0.097278 1.37788 1.22561 17.19060 -0.094692 0.204027 0.248203 5.82777 8.65361 13.37247 -0.101166 -0.011775 -0.012222 4.98311 6.17590 17.19060 -0.094692 0.204027 0.248203 2.22253 3.70331 13.37247 -0.101166 -0.011775 -0.012222 2.33140 0.12589 16.57378 0.016057 0.004392 -0.076274 4.86577 9.82731 13.95078 0.147866 -0.203715 -0.013441 5.93664 5.07618 16.57378 0.016057 0.004392 -0.076274 1.26053 4.87701 13.95078 0.147866 -0.203715 -0.013441 1.55501 4.53614 16.82591 -0.007400 -0.170674 -0.033093 5.72958 5.41287 13.66338 -0.021205 -0.242927 -0.081905 5.16024 9.48644 16.82591 -0.007400 -0.170674 -0.033093 2.12435 0.46258 13.66338 -0.021205 -0.242927 -0.081905 2.16282 5.82164 17.43036 0.009242 0.249909 0.074399 5.01631 4.08106 13.06653 0.170259 0.120522 0.013108 5.76805 0.87135 17.43036 0.009242 0.249909 0.074399 1.41108 9.03136 13.06653 0.170259 0.120522 0.013108 1.00740 7.64197 16.46408 -0.012613 0.088199 -0.238700 6.25804 2.20948 13.98461 -0.016081 -0.042269 -0.059096 4.61263 2.69168 16.46408 -0.012613 0.088199 -0.238700 2.65281 7.15977 13.98461 -0.016081 -0.042269 -0.059096 0.28348 7.18567 15.11423 -0.041552 -0.001119 -0.131735 6.97079 2.75708 15.32679 0.021122 -0.314704 -0.359366 3.88872 2.23537 15.11423 -0.041552 -0.001119 -0.131735 3.36555 7.70738 15.32679 0.021122 -0.314704 -0.359366 0.72063 0.94507 19.80608 0.050102 0.189774 -0.164984 0.68199 7.04713 22.73855 -0.151118 -0.007041 0.140170 4.32586 5.89537 19.80608 0.050102 0.189774 -0.164984 4.28723 2.09684 22.73855 -0.151118 -0.007041 0.140170 1.87730 9.79284 20.07763 0.082983 0.063816 -0.029459 1.87619 8.01428 22.43779 0.227597 0.085283 0.105655 5.48253 4.84255 20.07763 0.082983 0.063816 -0.029459 5.48143 3.06398 22.43779 0.227597 0.085283 0.105655 0.94339 4.93415 19.98786 -0.006237 0.085569 0.156256 0.97725 2.93568 22.47673 0.213693 -0.039354 -0.095051 4.54863 -0.01615 19.98786 -0.006237 0.085569 0.156256 4.58248 7.88598 22.47673 0.213693 -0.039354 -0.095051 1.54461 6.15483 20.88537 -0.054462 -0.170820 -0.223042 1.52581 1.79139 21.54323 0.089579 -0.151336 -0.152095 5.14984 1.20453 20.88537 -0.054462 -0.170820 -0.223042 5.13105 6.74168 21.54323 0.089579 -0.151336 -0.152095 2.39645 5.21218 23.56582 -0.184420 -0.060964 0.072164 2.35319 2.68700 19.00941 0.270195 -0.022037 0.045510 6.00169 0.26188 23.56582 -0.184420 -0.060964 0.072164 5.95843 7.63730 19.00941 0.270195 -0.022037 0.045510 0.34439 0.21860 23.59880 0.122356 -0.014348 -0.000268 0.38800 7.70810 18.95343 -0.137476 -0.028435 -0.040134 3.94963 5.16889 23.59880 0.122356 -0.014348 -0.000268 3.99324 2.75781 18.95343 -0.137476 -0.028435 -0.040134 ----------------------------------------------------------------------------------- total drift: 0.003705 0.005835 0.000591 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.2762934391 eV energy without entropy= -501.2129797582 energy(sigma->0) = -501.24463660 d Force = 0.6076262E-01[ 0.512E-01, 0.703E-01] d Energy = 0.6080117E-01-0.386E-04 d Force =-0.1688026E+02[-0.168E+02,-0.170E+02] d Ewald =-0.1688025E+02-0.493E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.060801 1 .order -0.060763 -0.070277 -0.051248 (g-gl).g = 0.563E+00 g.g = 0.474E+00 gl.gl = 0.342E+00 g(Force) = 0.474E+00 g(Stress)= 0.000E+00 ortho = 0.116E-02 gamma = 1.64624 trial = 0.14780 opt step = 0.54584 (harmonic = 0.54584) maximal distance =0.03154656 next E = -501.345265 (d E = -0.12977) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3574514E-01 (-0.6679427E+01) number of electron 320.0000033 magnetization augmentation part 24.2494501 magnetization free energy = -0.496285083680E+03 energy without entropy= -0.496219630722E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2252169E+00 (-0.1519587E+00) number of electron 320.0000033 magnetization augmentation part 24.4287802 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4385 0.4385 free energy = -0.496510300624E+03 energy without entropy= -0.496488772152E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.2288705E-01 (-0.1132991E-01) number of electron 320.0000033 magnetization augmentation part 24.1286097 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4840 0.8136 0.1543 free energy = -0.496533187679E+03 energy without entropy= -0.496478226457E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1346123E+00 (-0.1817120E-01) number of electron 320.0000033 magnetization augmentation part 24.3158577 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6342 1.0421 0.7155 0.1450 free energy = -0.496398575365E+03 energy without entropy= -0.496343987076E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.5303614E-01 (-0.3193313E-01) number of electron 320.0000033 magnetization augmentation part 24.1808142 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5742 1.2680 0.7725 0.1559 0.1006 free energy = -0.496451611501E+03 energy without entropy= -0.496408074803E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.4938921E-01 (-0.3259213E-01) number of electron 320.0000033 magnetization augmentation part 24.2456824 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6624 1.7709 0.8972 0.4239 0.1451 0.0749 free energy = -0.496402222291E+03 energy without entropy= -0.496341924196E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.2940543E-02 (-0.5862687E-02) number of electron 320.0000033 magnetization augmentation part 24.3635417 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7511 2.2946 0.7689 0.7689 0.4577 0.1425 0.0742 free energy = -0.496405162834E+03 energy without entropy= -0.496364803468E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1323652E-01 (-0.5550711E-03) number of electron 320.0000033 magnetization augmentation part 24.1530590 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7135 2.3706 0.9038 0.9038 0.3568 0.2439 0.1413 0.0743 free energy = -0.496418399352E+03 energy without entropy= -0.496355692189E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2298227E-01 (-0.1364677E-02) number of electron 320.0000033 magnetization augmentation part 24.2343644 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7487 2.4029 0.9189 0.8919 0.8919 0.3340 0.3340 0.1418 0.0743 free energy = -0.496395417085E+03 energy without entropy= -0.496329078197E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1943643E-02 (-0.8404960E-04) number of electron 320.0000033 magnetization augmentation part 24.2633894 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7905 2.4764 1.0412 1.0412 1.0583 0.6204 0.3307 0.3307 0.1417 0.0743 free energy = -0.496393473442E+03 energy without entropy= -0.496329524341E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1639936E-03 (-0.4121994E-04) number of electron 320.0000033 magnetization augmentation part 24.2718324 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8554 2.5109 1.8590 1.0702 0.8633 0.8633 0.5133 0.3291 0.3291 0.1417 0.0743 free energy = -0.496393309449E+03 energy without entropy= -0.496330461176E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.4275600E-04 (-0.2920209E-04) number of electron 320.0000033 magnetization augmentation part 24.2718324 magnetization free energy = -0.496393266693E+03 energy without entropy= -0.496331038411E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2495 2 -41.2495 3 -44.5697 4 -44.5697 5 -99.3991 6 -96.3839 7 -99.3990 8 -96.3847 9 -79.1695 10 -76.2327 11 -79.1695 12 -76.2311 13 -79.2378 14 -76.0315 15 -79.2378 16 -76.0337 17 -78.7614 18 -76.4094 19 -78.7613 20 -76.4089 21 -79.0189 22 -76.4342 23 -79.0188 24 -76.4336 25 -78.1926 26 -76.7765 27 -78.1926 28 -76.7762 29 -78.2157 30 -76.5405 31 -78.2157 32 -76.5402 33 -77.6133 34 -77.4133 35 -77.6133 36 -77.4132 37 -80.2211 38 -81.8922 39 -80.2211 40 -81.8922 41 -80.1126 42 -80.9481 43 -80.1126 44 -80.9481 45 -81.7318 46 -79.6436 47 -81.7318 48 -79.6437 49 -42.1123 50 -39.9045 51 -42.1123 52 -39.9042 53 -41.9076 54 -39.9681 55 -41.9076 56 -39.9682 57 -41.7997 58 -39.7387 59 -41.7997 60 -39.7386 61 -42.0653 62 -39.8811 63 -42.0653 64 -39.8810 65 -41.7322 66 -40.3337 67 -41.7320 68 -40.3338 69 -40.5809 70 -41.3905 71 -40.5806 72 -41.3908 73 -43.2070 74 -45.4429 75 -43.2070 76 -45.4429 77 -42.9352 78 -45.4356 79 -42.9352 80 -45.4356 81 -42.9227 82 -44.8419 83 -42.9227 84 -44.8419 85 -43.9071 86 -43.9653 87 -43.9071 88 -43.9653 89 -45.3661 90 -42.9336 91 -45.3661 92 -42.9336 93 -45.4129 94 -42.7311 95 -45.4129 96 -42.7310 E-fermi : -2.3363 XC(G=0): -4.4208 alpha+bet : -3.1374 Fermi energy: -2.3363447336 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.8088 2.00000 2 -27.7970 2.00000 3 -26.5384 2.00000 4 -26.5086 2.00000 5 -26.3336 2.00000 6 -26.3088 2.00000 7 -25.5431 2.00000 8 -25.5397 2.00000 9 -24.9457 2.00000 10 -24.9343 2.00000 11 -24.8255 2.00000 12 -24.7611 2.00000 13 -24.6152 2.00000 14 -24.6018 2.00000 15 -24.1859 2.00000 16 -24.1717 2.00000 17 -23.6781 2.00000 18 -23.6715 2.00000 19 -23.6507 2.00000 20 -23.6130 2.00000 21 -23.5255 2.00000 22 -23.4971 2.00000 23 -22.9819 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----------------------------------------------------------------------------------------------- 0.250E+02 -.639E+02 -.722E+02 -.924E-13 0.991E-12 -.490E-11 -.250E+02 0.639E+02 0.748E+02 -.514E-01 -.150E-01 -.259E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00461 -0.01051 15.19061 -0.026499 -0.108881 -0.162442 3.60062 4.93978 15.19061 -0.026499 -0.108881 -0.162442 6.77415 8.95581 21.11770 -0.038375 -0.161620 -0.051555 3.16891 4.00552 21.11770 -0.038375 -0.161620 -0.051555 3.21900 8.14163 18.32452 -0.043656 0.038483 -0.048415 3.99535 1.79517 12.39019 -0.315302 -0.280667 -0.291080 6.82423 3.19134 18.32452 -0.043656 0.038483 -0.048415 0.39011 6.74547 12.39019 -0.315302 -0.280667 -0.291080 0.68500 2.19353 18.67320 -0.018043 -0.016213 0.127039 6.54382 7.74223 12.12228 -0.011352 0.195284 0.012525 4.29023 7.14382 18.67320 -0.018043 -0.016213 0.127039 2.93858 2.79194 12.12228 -0.011352 0.195284 0.012525 3.18539 9.18177 19.42291 -0.024659 -0.042093 0.103873 4.03448 0.77381 11.34441 0.090703 0.098360 0.032339 6.79063 4.23147 19.42291 -0.024659 -0.042093 0.103873 0.42925 5.72411 11.34441 0.090703 0.098360 0.032339 3.53642 8.76125 17.03499 0.079359 0.181453 -0.112063 3.67975 1.13160 13.73564 0.086363 -0.003416 0.482231 7.14165 3.81095 17.03499 0.079359 0.181453 -0.112063 0.07452 6.08189 13.73564 0.086363 -0.003416 0.482231 1.89753 7.46926 18.26282 -0.002764 -0.131030 0.192212 5.31673 2.46851 12.55288 0.308277 0.122759 0.025851 5.50276 2.51896 18.26282 -0.002764 -0.131030 0.192212 1.71150 7.41880 12.55288 0.308277 0.122759 0.025851 1.54135 0.68722 16.39533 -0.025288 0.063021 0.114512 5.57090 9.16089 14.18974 -0.091700 0.251872 0.030562 5.14658 5.63752 16.39533 -0.025288 0.063021 0.114512 1.96567 4.21060 14.18974 -0.091700 0.251872 0.030562 2.42431 4.95346 17.05777 -0.114983 0.088686 -0.075117 4.91475 4.85038 13.67542 0.029135 0.039949 0.010248 6.02954 0.00317 17.05777 -0.114983 0.088686 -0.075117 1.30951 9.80068 13.67542 0.029135 0.039949 0.010248 0.30839 7.89102 15.81877 -0.126201 -0.250593 -0.147224 6.68165 1.95074 14.84713 -0.302531 -0.036955 -0.180236 3.91362 2.94072 15.81877 -0.126201 -0.250593 -0.147224 3.07642 6.90104 14.84713 -0.302531 -0.036955 -0.180236 1.07593 0.33900 20.51749 -0.042519 -0.026905 -0.162831 1.06730 7.62802 22.04541 0.071063 0.162680 -0.041923 4.68117 5.28930 20.51749 -0.042519 -0.026905 -0.162831 4.67253 2.67772 22.04541 0.071063 0.162680 -0.041923 1.68637 5.22873 20.58662 -0.081717 0.093015 0.042977 1.81138 2.58035 22.08165 -0.030233 -0.086341 -0.093302 5.29160 0.27843 20.58662 -0.081717 0.093015 0.042977 5.41661 7.53064 22.08165 -0.030233 -0.086341 -0.093302 3.18510 5.13671 22.99590 -0.108580 0.047222 0.105873 3.18861 2.76111 19.53608 0.070210 0.129532 -0.012693 6.79033 0.18641 22.99590 -0.108580 0.047222 0.105873 6.79385 7.71140 19.53608 0.070210 0.129532 -0.012693 1.37966 1.22710 17.19215 -0.062401 0.033190 -0.036693 5.82166 8.64531 13.36592 -0.127926 0.064773 0.073300 4.98489 6.17740 17.19215 -0.062401 0.033190 -0.036693 2.21643 3.69502 13.36592 -0.127926 0.064773 0.073300 2.32986 0.13297 16.56502 0.075886 -0.060039 -0.080493 4.86101 9.83284 13.94570 0.177135 -0.272355 -0.015853 5.93510 5.08327 16.56502 0.075886 -0.060039 -0.080493 1.25578 4.88255 13.94570 0.177135 -0.272355 -0.015853 1.56497 4.53644 16.81690 0.079302 -0.183113 0.014184 5.74398 5.41754 13.65445 -0.175575 -0.379320 -0.069339 5.17020 9.48673 16.81690 0.079302 -0.183113 0.014184 2.13875 0.46724 13.65445 -0.175575 -0.379320 -0.069339 2.15950 5.82385 17.42173 0.107561 0.061863 0.019281 5.01939 4.07690 13.05274 0.175986 0.349368 0.210217 5.76474 0.87356 17.42173 0.107561 0.061863 0.019281 1.41416 9.02720 13.05274 0.175986 0.349368 0.210217 1.00989 7.64033 16.44227 0.128602 0.076248 -0.099245 6.26219 2.20358 13.96622 0.060585 -0.088926 0.202776 4.61513 2.69003 16.44227 0.128602 0.076248 -0.099245 2.65695 7.15388 13.96622 0.060585 -0.088926 0.202776 0.28767 7.18825 15.09957 -0.097297 0.121882 0.000864 6.97872 2.75573 15.30570 0.126185 -0.029118 -0.203272 3.89291 2.23795 15.09957 -0.097297 0.121882 0.000864 3.37349 7.70603 15.30570 0.126185 -0.029118 -0.203272 0.72626 0.95754 19.79658 0.103112 0.031740 0.028405 0.67721 7.06183 22.74402 -0.162229 -0.000333 0.051656 4.33149 5.90783 19.79658 0.103112 0.031740 0.028405 4.28245 2.11153 22.74402 -0.162229 -0.000333 0.051656 1.88545 9.79499 20.07009 -0.078361 0.134817 0.092565 1.88059 8.01022 22.44230 0.049150 0.031006 -0.033780 5.49068 4.84469 20.07009 -0.078361 0.134817 0.092565 5.48583 3.05992 22.44230 0.049150 0.031006 -0.033780 0.93252 4.93137 19.97782 0.013529 0.100489 0.237185 0.98341 2.92819 22.46890 0.080468 0.063382 -0.000810 4.53776 -0.01892 19.97782 0.013529 0.100489 0.237185 4.58864 7.87848 22.46890 0.080468 0.063382 -0.000810 1.54325 6.15882 20.86883 -0.066060 -0.240473 -0.239463 1.52518 1.79265 21.53323 0.198270 -0.042506 -0.058478 5.14849 1.20852 20.86883 -0.066060 -0.240473 -0.239463 5.13042 6.74295 21.53323 0.198270 -0.042506 -0.058478 2.39487 5.20632 23.57421 0.002986 -0.078411 -0.076078 2.34997 2.68388 19.00190 0.279786 -0.016539 0.019237 6.00010 0.25602 23.57421 0.002986 -0.078411 -0.076078 5.95520 7.63418 19.00190 0.279786 -0.016539 0.019237 0.34534 0.21771 23.60292 0.116790 -0.012235 -0.014375 0.39442 7.70759 18.94186 -0.336196 -0.032989 0.076847 3.95057 5.16801 23.60292 0.116790 -0.012235 -0.014375 3.99965 2.75729 18.94186 -0.336196 -0.032989 0.076847 ----------------------------------------------------------------------------------- total drift: 0.001679 0.009639 0.010842 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.3451224147 eV energy without entropy= -501.2828941334 energy(sigma->0) = -501.31400827 d Force = 0.6895747E-01[-0.106E-03, 0.138E+00] d Energy = 0.6882898E-01 0.128E-03 d Force =-0.4472080E+02[-0.442E+02,-0.453E+02] d Ewald =-0.4472006E+02-0.737E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3713487E-01 (-0.6229241E+00) number of electron 320.0000027 magnetization augmentation part 24.2845087 magnetization free energy = -0.496430444314E+03 energy without entropy= -0.496370163996E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.3894358E-01 (-0.1602515E-01) number of electron 320.0000027 magnetization augmentation part 24.1515997 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2141 0.2141 free energy = -0.496469387894E+03 energy without entropy= -0.496407945381E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.1024614E-01 (-0.2252396E-01) number of electron 320.0000026 magnetization augmentation part 24.4030781 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4950 0.9167 0.0732 free energy = -0.496479634033E+03 energy without entropy= -0.496455716247E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.3584090E-01 (-0.1045025E-02) number of electron 320.0000027 magnetization augmentation part 24.3076694 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4678 0.9886 0.0757 0.3392 free energy = -0.496443793136E+03 energy without entropy= -0.496388750382E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) :-0.9681848E-02 (-0.1305079E-01) number of electron 320.0000027 magnetization augmentation part 24.2995979 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4834 1.1733 0.6047 0.0770 0.0787 free energy = -0.496453474984E+03 energy without entropy= -0.496402855446E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1235989E-01 (-0.4569202E-02) number of electron 320.0000027 magnetization augmentation part 24.2880493 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7027 2.0395 0.9489 0.3711 0.0769 0.0769 free energy = -0.496441115096E+03 energy without entropy= -0.496381766431E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.5091786E-04 (-0.8841829E-03) number of electron 320.0000027 magnetization augmentation part 24.2612672 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7707 2.3622 1.0160 0.7259 0.3666 0.0766 0.0766 free energy = -0.496441166014E+03 energy without entropy= -0.496377876136E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.5221005E-03 (-0.4654932E-03) number of electron 320.0000027 magnetization augmentation part 24.2763058 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7728 2.5313 0.9814 0.8533 0.5169 0.3738 0.0766 0.0766 free energy = -0.496440643914E+03 energy without entropy= -0.496379207376E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.4229636E-04 (-0.2587994E-04) number of electron 320.0000027 magnetization augmentation part 24.2763058 magnetization free energy = -0.496440601617E+03 energy without entropy= -0.496379051594E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2570 2 -41.2569 3 -44.5710 4 -44.5710 5 -99.3910 6 -96.3790 7 -99.3910 8 -96.3788 9 -79.1582 10 -76.2255 11 -79.1582 12 -76.2259 13 -79.2190 14 -76.0459 15 -79.2190 16 -76.0450 17 -78.7523 18 -76.3761 19 -78.7523 20 -76.3757 21 -79.0154 22 -76.4065 23 -79.0153 24 -76.4041 25 -78.1896 26 -76.7687 27 -78.1895 28 -76.7686 29 -78.2103 30 -76.5415 31 -78.2104 32 -76.5413 33 -77.6027 34 -77.4056 35 -77.6024 36 -77.4059 37 -80.1942 38 -81.8832 39 -80.1942 40 -81.8832 41 -80.1011 42 -80.9508 43 -80.1011 44 -80.9508 45 -81.7305 46 -79.6362 47 -81.7305 48 -79.6362 49 -42.1085 50 -39.8758 51 -42.1085 52 -39.8754 53 -41.8917 54 -40.0081 55 -41.8916 56 -40.0081 57 -41.7966 58 -39.7624 59 -41.7966 60 -39.7626 61 -42.0522 62 -39.8935 63 -42.0522 64 -39.8940 65 -41.7169 66 -40.3441 67 -41.7168 68 -40.3445 69 -40.5784 70 -41.3846 71 -40.5782 72 -41.3848 73 -43.1760 74 -45.4004 75 -43.1760 76 -45.4004 77 -42.9106 78 -45.4264 79 -42.9106 80 -45.4264 81 -42.9143 82 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-9.82153 -4.16813 Kinetic 6066.99564 6160.33896 6165.63162 29.34515 -146.68171 -59.97432 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.71308 -6.93977 -6.11305 0.05004 0.24158 0.02510 ------------------------------------------------------------------------------------- Total -0.67348 -1.46908 -6.14659 -0.24620 -0.53733 0.28357 in kB -0.58135 -1.26811 -5.30575 -0.21252 -0.46382 0.24478 external pressure = -2.39 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 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----------------------------------------------------------------------------------- -0.00495 -0.01254 15.19120 -0.035039 -0.098354 -0.185118 3.60029 4.93776 15.19120 -0.035039 -0.098354 -0.185118 6.77491 8.95505 21.11747 -0.050560 -0.140405 -0.079791 3.16967 4.00476 21.11747 -0.050560 -0.140405 -0.079791 3.21823 8.14203 18.32843 0.005689 0.085075 -0.013688 3.99417 1.79377 12.39040 -0.197985 -0.073065 -0.030686 6.82347 3.19174 18.32843 0.005689 0.085075 -0.013688 0.38894 6.74407 12.39040 -0.197985 -0.073065 -0.030686 0.68550 2.19433 18.67981 -0.050237 0.017564 0.079471 6.54254 7.74569 12.12592 0.082262 0.100484 0.026352 4.29073 7.14462 18.67981 -0.050237 0.017564 0.079471 2.93731 2.79539 12.12592 0.082262 0.100484 0.026352 3.18559 9.18347 19.42864 -0.033894 -0.094278 0.032783 4.03561 0.77460 11.34726 0.084668 0.034474 -0.027067 6.79083 4.23318 19.42864 -0.033894 -0.094278 0.032783 0.43038 5.72489 11.34726 0.084668 0.034474 -0.027067 3.53675 8.76286 17.03834 0.050239 0.131853 -0.049212 3.68004 1.13171 13.74281 0.105509 0.072648 0.285933 7.14199 3.81256 17.03834 0.050239 0.131853 -0.049212 0.07480 6.08200 13.74281 0.105509 0.072648 0.285933 1.89752 7.46850 18.27020 0.022185 -0.122028 0.157315 5.32117 2.47049 12.55639 0.076510 0.010654 -0.036498 5.50275 2.51821 18.27020 0.022185 -0.122028 0.157315 1.71593 7.42078 12.55639 0.076510 0.010654 -0.036498 1.53877 0.68646 16.39564 0.006298 0.043916 0.124285 5.56704 9.16261 14.18881 0.077543 0.082820 0.045670 5.14401 5.63675 16.39564 0.006298 0.043916 0.124285 1.96181 4.21232 14.18881 0.077543 0.082820 0.045670 2.42561 4.95265 17.05957 -0.106639 0.118905 -0.073093 4.91843 4.84973 13.67557 -0.088651 0.042388 0.066759 6.03084 0.00235 17.05957 -0.106639 0.118905 -0.073093 1.31319 9.80003 13.67557 -0.088651 0.042388 0.066759 0.30289 7.88674 15.81824 -0.088372 -0.156149 -0.036198 6.67246 1.95080 14.84716 -0.213097 -0.084396 -0.039232 3.90813 2.93644 15.81824 -0.088372 -0.156149 -0.036198 3.06722 6.90110 14.84716 -0.213097 -0.084396 -0.039232 1.07487 0.33868 20.51466 -0.052385 -0.010573 -0.132530 1.06738 7.63119 22.04436 0.036319 0.088401 0.085891 4.68011 5.28898 20.51466 -0.052385 -0.010573 -0.132530 4.67262 2.68090 22.04436 0.036319 0.088401 0.085891 1.68118 5.22808 20.58876 0.013349 -0.061493 0.039852 1.81305 2.57790 22.08218 0.011549 -0.089659 -0.110328 5.28642 0.27779 20.58876 0.013349 -0.061493 0.039852 5.41828 7.52819 22.08218 0.011549 -0.089659 -0.110328 3.18427 5.13834 22.99763 -0.030733 0.040336 0.094996 3.18915 2.75973 19.53321 0.052820 0.145960 0.103417 6.78951 0.18805 22.99763 -0.030733 0.040336 0.094996 6.79438 7.71003 19.53321 0.052820 0.145960 0.103417 1.37938 1.22781 17.19210 -0.057715 0.023421 -0.041819 5.81886 8.64412 13.36522 -0.128931 0.085893 0.113670 4.98461 6.17810 17.19210 -0.057715 0.023421 -0.041819 2.21363 3.69383 13.36522 -0.128931 0.085893 0.113670 2.33034 0.13394 16.56213 0.042726 -0.030839 -0.080472 4.86187 9.83112 13.94436 0.038720 -0.137287 -0.051421 5.93558 5.08423 16.56213 0.042726 -0.030839 -0.080472 1.25663 4.88082 13.94436 0.038720 -0.137287 -0.051421 1.56812 4.53450 16.81499 0.066844 -0.174811 0.024003 5.74535 5.41445 13.65165 -0.081189 -0.297020 -0.044223 5.17336 9.48479 16.81499 0.066844 -0.174811 0.024003 2.14012 0.46415 13.65165 -0.081189 -0.297020 -0.044223 2.15992 5.82504 17.41997 0.105715 0.024746 0.008592 5.02203 4.07978 13.05188 0.168742 0.263931 0.158888 5.76516 0.87474 17.41997 0.105715 0.024746 0.008592 1.41680 9.03007 13.05188 0.168742 0.263931 0.158888 1.01188 7.64079 16.43619 0.101206 0.082399 -0.127256 6.26380 2.20125 13.96423 -0.013312 -0.055705 0.089348 4.61711 2.69049 16.43619 0.101206 0.082399 -0.127256 2.65856 7.15155 13.96423 -0.013312 -0.055705 0.089348 0.28756 7.19018 15.09622 -0.104318 0.031404 -0.073472 6.98192 2.75510 15.29864 0.129378 -0.032780 -0.205470 3.89280 2.23988 15.09622 -0.104318 0.031404 -0.073472 3.37669 7.70540 15.29864 0.129378 -0.032780 -0.205470 0.72868 0.96074 19.79471 0.088571 0.028396 0.027553 0.67434 7.06519 22.74584 -0.107889 0.075594 -0.056770 4.33392 5.91104 19.79471 0.088571 0.028396 0.027553 4.27957 2.11489 22.74584 -0.107889 0.075594 -0.056770 1.88646 9.79696 20.06938 -0.069213 0.116938 0.086565 1.88214 8.00963 22.44296 0.027238 0.027047 -0.053314 5.49169 4.84666 20.06938 -0.069213 0.116938 0.086565 5.48737 3.05933 22.44296 0.027238 0.027047 -0.053314 0.93018 4.93184 19.97812 -0.027609 0.074764 0.207963 0.98570 2.92717 22.46710 0.047019 0.072039 0.009436 4.53541 -0.01846 19.97812 -0.027609 0.074764 0.207963 4.59094 7.87746 22.46710 0.047019 0.072039 0.009436 1.54222 6.15710 20.86241 -0.082674 -0.078102 -0.187089 1.52722 1.79247 21.53030 0.189496 -0.049360 -0.055646 5.14745 1.20680 20.86241 -0.082674 -0.078102 -0.187089 5.13245 6.74277 21.53030 0.189496 -0.049360 -0.055646 2.39454 5.20412 23.57529 -0.019798 -0.073820 -0.044797 2.35230 2.68299 19.00039 0.203684 -0.019907 -0.019195 5.99977 0.25382 23.57529 -0.019798 -0.073820 -0.044797 5.95753 7.63328 19.00039 0.203684 -0.019907 -0.019195 0.34683 0.21738 23.60370 0.061264 -0.012198 -0.042767 0.39220 7.70710 18.94006 -0.255301 -0.029822 0.028408 3.95207 5.16767 23.60370 0.061264 -0.012198 -0.042767 3.99744 2.75681 18.94006 -0.255301 -0.029822 0.028408 ----------------------------------------------------------------------------------- total drift: 0.017800 0.012455 0.000957 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.3930557480 eV energy without entropy= -501.3315057246 energy(sigma->0) = -501.36228074 d Force = 0.4785915E-01[ 0.372E-01, 0.586E-01] d Energy = 0.4793333E-01-0.742E-04 d Force =-0.9135610E+01[-0.913E+01,-0.914E+01] d Ewald =-0.9135724E+01 0.115E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.047933 1 .order -0.047859 -0.058551 -0.037167 (g-gl).g = 0.190E+00 g.g = 0.258E+00 gl.gl = 0.474E+00 g(Force) = 0.258E+00 g(Stress)= 0.000E+00 ortho =-0.266E-03 gamma = 0.40106 trial = 0.22741 opt step = 0.62267 (harmonic = 0.62267) maximal distance =0.02020693 next E = -501.425283 (d E = -0.08016) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.6591715E-03 (-0.1882089E+01) number of electron 320.0000035 magnetization augmentation part 24.2837448 magnetization free energy = -0.496441303085E+03 energy without entropy= -0.496382255451E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.7799676E-01 (-0.4725244E-01) number of electron 320.0000036 magnetization augmentation part 24.1370028 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3464 0.3464 free energy = -0.496519299844E+03 energy without entropy= -0.496461593026E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.6979215E-01 (-0.5286326E-01) number of electron 320.0000035 magnetization augmentation part 24.4130007 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5222 0.9249 0.1194 free energy = -0.496589091992E+03 energy without entropy= -0.496569285644E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.8554766E-01 (-0.4596015E-02) number of electron 320.0000035 magnetization augmentation part 24.3877659 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5515 0.9909 0.1397 0.5240 free energy = -0.496503544333E+03 energy without entropy= -0.496477216475E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) :-0.2007572E-01 (-0.1277174E-01) number of electron 320.0000036 magnetization augmentation part 24.1942639 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5895 1.3423 0.8023 0.1300 0.0835 free energy = -0.496523620053E+03 energy without entropy= -0.496479227704E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) : 0.3913332E-01 (-0.7753295E-02) number of electron 320.0000036 magnetization augmentation part 24.1774137 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7215 2.0273 0.9239 0.4332 0.1352 0.0877 free energy = -0.496484486730E+03 energy without entropy= -0.496418680628E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1166579E-01 (-0.3383172E-02) number of electron 320.0000035 magnetization augmentation part 24.2817832 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7900 2.4502 0.9740 0.7005 0.3917 0.1353 0.0882 free energy = -0.496472820945E+03 energy without entropy= -0.496413771780E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1212796E-03 (-0.5725399E-03) number of electron 320.0000035 magnetization augmentation part 24.2843702 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8119 2.4242 0.9323 0.8682 0.8682 0.3667 0.1353 0.0883 free energy = -0.496472942224E+03 energy without entropy= -0.496414325128E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4476910E-02 (-0.3885018E-03) number of electron 320.0000036 magnetization augmentation part 24.2122123 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7645 2.5459 0.9851 0.9851 0.8464 0.3713 0.0883 0.1351 0.1588 free energy = -0.496477419135E+03 energy without entropy= -0.496411352454E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4105139E-02 (-0.6635270E-04) number of electron 320.0000036 magnetization augmentation part 24.2502617 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8482 2.7816 1.3000 1.3000 0.8176 0.5025 0.4303 0.1352 0.0883 0.2779 free energy = -0.496473313995E+03 energy without entropy= -0.496409620647E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4915870E-03 (-0.1936908E-04) number of electron 320.0000035 magnetization augmentation part 24.2624953 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8842 2.8257 1.8114 0.9933 0.9933 0.7583 0.5907 0.3890 0.1352 0.0883 0.2573 free energy = -0.496472822408E+03 energy without entropy= -0.496410533875E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1191865E-03 (-0.6195795E-05) number of electron 320.0000035 magnetization augmentation part 24.2688373 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8911 2.8125 1.7991 1.0938 1.0938 0.8041 0.8041 0.1352 0.0883 0.5128 0.3967 0.2614 free energy = -0.496472703222E+03 energy without entropy= -0.496411329022E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.2405024E-04 (-0.1454241E-05) number of electron 320.0000035 magnetization augmentation part 24.2688373 magnetization free energy = -0.496472679172E+03 energy without entropy= -0.496411960131E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2672 2 -41.2672 3 -44.5731 4 -44.5731 5 -99.3741 6 -96.3670 7 -99.3741 8 -96.3669 9 -79.1360 10 -76.2126 11 -79.1360 12 -76.2128 13 -79.1831 14 -76.0710 15 -79.1831 16 -76.0711 17 -78.7362 18 -76.3193 19 -78.7361 20 -76.3189 21 -79.0068 22 -76.3565 23 -79.0068 24 -76.3570 25 -78.1809 26 -76.7545 27 -78.1809 28 -76.7545 29 -78.1968 30 -76.5434 31 -78.1968 32 -76.5434 33 -77.5807 34 -77.3899 35 -77.5807 36 -77.3898 37 -80.1479 38 -81.8674 39 -80.1479 40 -81.8674 41 -80.0800 42 -80.9543 43 -80.0800 44 -80.9543 45 -81.7275 46 -79.6234 47 -81.7275 48 -79.6234 49 -42.0985 50 -39.8242 51 -42.0985 52 -39.8245 53 -41.8594 54 -40.0863 55 -41.8594 56 -40.0862 57 -41.7871 58 -39.8085 59 -41.7871 60 -39.8086 61 -42.0250 62 -39.9187 63 -42.0250 64 -39.9185 65 -41.6802 66 -40.3650 67 -41.6801 68 -40.3650 69 -40.5752 70 -41.3624 71 -40.5752 72 -41.3624 73 -43.1221 74 -45.3258 75 -43.1221 76 -45.3258 77 -42.8677 78 -45.4102 79 -42.8677 80 -45.4102 81 -42.9012 82 -44.8849 83 -42.9012 84 -44.8849 85 -44.0025 86 -43.9574 87 -44.0025 88 -43.9574 89 -45.4047 90 -42.9700 91 -45.4046 92 -42.9700 93 -45.3750 94 -42.7817 95 -45.3750 96 -42.7817 E-fermi : -2.3378 XC(G=0): -4.4307 alpha+bet : -3.1374 Fermi energy: -2.3377587429 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7341 2.00000 2 -27.7217 2.00000 3 -26.4836 2.00000 4 -26.4460 2.00000 5 -26.3215 2.00000 6 -26.2891 2.00000 7 -25.5561 2.00000 8 -25.5521 2.00000 9 -24.8034 2.00000 10 -24.7985 2.00000 11 -24.7911 2.00000 12 -24.7417 2.00000 13 -24.6011 2.00000 14 -24.5970 2.00000 15 -24.2154 2.00000 16 -24.2007 2.00000 17 -23.6488 2.00000 18 -23.6332 2.00000 19 -23.5956 2.00000 20 -23.5393 2.00000 21 -23.4773 2.00000 22 -23.4142 2.00000 23 -22.9507 2.00000 24 -22.8835 2.00000 25 -22.8542 2.00000 26 -22.8412 2.00000 27 -22.2531 2.00000 28 -22.2494 2.00000 29 -21.9915 2.00000 30 -21.9885 2.00000 31 -21.4431 2.00000 32 -21.3499 2.00000 33 -21.2223 2.00000 34 -21.1630 2.00000 35 -20.7318 2.00000 36 -20.6974 2.00000 37 -20.6112 2.00000 38 -20.5733 2.00000 39 -20.4561 2.00000 40 -20.3169 2.00000 41 -14.2442 2.00000 42 -14.2052 2.00000 43 -14.1450 2.00000 44 -14.1037 2.00000 45 -14.0632 2.00000 46 -13.8037 2.00000 47 -13.3302 2.00000 48 -13.3173 2.00000 49 -12.9143 2.00000 50 -12.9043 2.00000 51 -12.8253 2.00000 52 -12.6672 2.00000 53 -12.4824 2.00000 54 -12.1963 2.00000 55 -11.7243 2.00000 56 -11.5088 2.00000 57 -11.4153 2.00000 58 -11.2859 2.00000 59 -11.1502 2.00000 60 -11.1419 2.00000 61 -10.9623 2.00000 62 -10.9481 2.00000 63 -10.9161 2.00000 64 -10.9133 2.00000 65 -10.8522 2.00000 66 -10.7847 2.00000 67 -10.6913 2.00000 68 -10.5602 2.00000 69 -10.4245 2.00000 70 -10.2979 2.00000 71 -10.2644 2.00000 72 -10.1067 2.00000 73 -10.0564 2.00000 74 -10.0265 2.00000 75 -9.9850 2.00000 76 -9.9120 2.00000 77 -9.8686 2.00000 78 -9.6967 2.00000 79 -9.6288 2.00000 80 -9.5990 2.00000 81 -9.5389 2.00000 82 -9.3971 2.00000 83 -9.3438 2.00000 84 -9.0678 2.00000 85 -9.0015 2.00000 86 -8.9088 2.00000 87 -8.8115 2.00000 88 -8.7931 2.00000 89 -8.4177 2.00000 90 -8.3865 2.00000 91 -8.3639 2.00000 92 -8.2314 2.00000 93 -8.0977 2.00000 94 -8.0854 2.00000 95 -8.0512 2.00000 96 -7.9566 2.00000 97 -7.9259 2.00000 98 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because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289844 Edisp (eV): -4.95360 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77734.15229 77745.31601-84099.82888 -273.62735 1061.89458 438.76498 Hartree 82644.66880 82894.48995-76862.40714 -144.37156 496.34297 219.12881 E(xc) -1467.79009 -1469.80068 -1470.19382 -0.79937 3.20147 1.02041 Local ************************156687.96713 387.95163 -1411.24593 -596.08580 n-local -844.91179 -844.88168 -848.53800 0.21452 5.47522 0.85378 augment 207.38595 214.14419 214.21992 1.93743 -9.72856 -4.10558 Kinetic 6065.80286 6160.73798 6165.29384 28.04512 -145.56575 -59.02763 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70960 -6.93893 -6.10134 0.04463 0.25113 0.02389 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4.00344 21.11706 -0.070298 -0.103873 -0.127683 3.21690 8.14273 18.33523 0.090328 0.163938 0.041085 3.99213 1.79134 12.39075 -0.014009 0.290568 0.419682 6.82214 3.19243 18.33523 0.090328 0.163938 0.041085 0.38689 6.74163 12.39075 -0.014009 0.290568 0.419682 0.68637 2.19572 18.69130 -0.103113 0.075947 0.001235 6.54032 7.75170 12.13224 0.235675 -0.058594 0.040959 4.29161 7.14601 18.69130 -0.103113 0.075947 0.001235 2.93509 2.80140 12.13224 0.235675 -0.058594 0.040959 3.18594 9.18644 19.43861 -0.049936 -0.180885 -0.084499 4.03757 0.77597 11.35220 0.076014 -0.088548 -0.144634 6.79117 4.23615 19.43861 -0.049936 -0.180885 -0.084499 0.43234 5.72626 11.35220 0.076014 -0.088548 -0.144634 3.53733 8.76566 17.04417 0.000598 0.047205 0.060156 3.68052 1.13189 13.75525 0.134095 0.192028 -0.039713 7.14256 3.81536 17.04417 0.000598 0.047205 0.060156 0.07529 6.08219 13.75525 0.134095 0.192028 -0.039713 1.89749 7.46719 18.28302 0.064715 -0.107018 0.102542 5.32887 2.47393 12.56250 -0.297240 -0.170399 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0.45878 13.64677 0.087858 -0.151099 -0.002150 2.16066 5.82710 17.41690 0.103505 -0.040652 -0.010493 5.02661 4.08479 13.05040 0.155919 0.115224 0.066863 5.76589 0.87680 17.41690 0.103505 -0.040652 -0.010493 1.42138 9.03508 13.05040 0.155919 0.115224 0.066863 1.01532 7.64159 16.42561 0.045402 0.095612 -0.180659 6.26660 2.19721 13.96077 -0.133937 -0.002676 -0.106124 4.62056 2.69129 16.42561 0.045402 0.095612 -0.180659 2.66137 7.14751 13.96077 -0.133937 -0.002676 -0.106124 0.28738 7.19353 15.09040 -0.114809 -0.120228 -0.201371 6.98749 2.75401 15.28637 0.128741 -0.057386 -0.216648 3.89261 2.24324 15.09040 -0.114809 -0.120228 -0.201371 3.38226 7.70430 15.28637 0.128741 -0.057386 -0.216648 0.73289 0.96631 19.79147 0.063591 0.021798 0.026942 0.66934 7.07103 22.74900 -0.015224 0.200549 -0.237922 4.33813 5.91661 19.79147 0.063591 0.021798 0.026942 4.27458 2.12074 22.74900 -0.015224 0.200549 -0.237922 1.88821 9.80038 20.06814 -0.053179 0.085944 0.076402 1.88483 8.00860 22.44411 -0.009539 0.021074 -0.086596 5.49345 4.85009 20.06814 -0.053179 0.085944 0.076402 5.49006 3.05831 22.44411 -0.009539 0.021074 -0.086596 0.92611 4.93265 19.97865 -0.098331 0.029326 0.156214 0.98969 2.92539 22.46397 -0.014009 0.089157 0.028651 4.53134 -0.01765 19.97865 -0.098331 0.029326 0.156214 4.59492 7.87568 22.46397 -0.014009 0.089157 0.028651 1.54042 6.15410 20.85126 -0.108171 0.211807 -0.100838 1.53075 1.79217 21.52520 0.175232 -0.060138 -0.049926 5.14565 1.20381 20.85126 -0.108171 0.211807 -0.100838 5.13598 6.74246 21.52520 0.175232 -0.060138 -0.049926 2.39396 5.20029 23.57718 -0.061339 -0.066132 0.010385 2.35635 2.68143 18.99777 0.068595 -0.026010 -0.088484 5.99920 0.24999 23.57718 -0.061339 -0.066132 0.010385 5.96158 7.63172 18.99777 0.068595 -0.026010 -0.088484 0.34944 0.21679 23.60507 -0.032903 -0.011960 -0.090579 0.38835 7.70627 18.93692 -0.110316 -0.023962 -0.059999 3.95467 5.16709 23.60507 -0.032903 -0.011960 -0.090579 3.99358 2.75597 18.93692 -0.110316 -0.023962 -0.059999 ----------------------------------------------------------------------------------- total drift: 0.009561 0.011716 0.012978 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.4262835712 eV energy without entropy= -501.3655645301 energy(sigma->0) = -501.39592405 d Force = 0.3314363E-01[ 0.168E-02, 0.646E-01] d Energy = 0.3322782E-01-0.842E-04 d Force =-0.1585942E+02[-0.158E+02,-0.159E+02] d Ewald =-0.1585995E+02 0.525E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4031914E-01 (-0.7164121E+00) number of electron 320.0000045 magnetization augmentation part 24.2644232 magnetization free energy = -0.496513022361E+03 energy without entropy= -0.496450703197E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.6019198E-01 (-0.1465745E-01) number of electron 320.0000045 magnetization augmentation part 24.4026035 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1820 0.1820 free energy = -0.496573214344E+03 energy without entropy= -0.496551533479E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.3911759E-01 (-0.1534695E-02) number of electron 320.0000045 magnetization augmentation part 24.1953739 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4943 0.9040 0.0846 free energy = -0.496534096756E+03 energy without entropy= -0.496468752380E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.6548137E-02 (-0.3420264E-02) number of electron 320.0000045 magnetization augmentation part 24.3237881 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6766 1.1974 0.7513 0.0812 free energy = -0.496527548618E+03 energy without entropy= -0.496477396125E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.7124143E-03 (-0.1648683E-02) number of electron 320.0000045 magnetization augmentation part 24.2455036 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5684 1.3052 0.7910 0.0796 0.0978 free energy = -0.496528261033E+03 energy without entropy= -0.496466824588E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1410878E-02 (-0.4752149E-02) number of electron 320.0000045 magnetization augmentation part 24.2435526 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6819 1.8876 0.9224 0.4609 0.0809 0.0576 free energy = -0.496526850155E+03 energy without entropy= -0.496463864714E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2583602E-02 (-0.6563852E-03) number of electron 320.0000045 magnetization augmentation part 24.2691778 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7735 2.2661 0.8977 0.8977 0.4410 0.0809 0.0576 free energy = -0.496524266553E+03 energy without entropy= -0.496463114647E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2817903E-04 (-0.3493883E-04) number of electron 320.0000045 magnetization augmentation part 24.2691778 magnetization free energy = -0.496524294732E+03 energy without entropy= -0.496465589586E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2725 2 -41.2725 3 -44.5645 4 -44.5645 5 -99.3543 6 -96.3735 7 -99.3543 8 -96.3733 9 -79.1114 10 -76.2165 11 -79.1114 12 -76.2165 13 -79.1738 14 -76.0553 15 -79.1738 16 -76.0561 17 -78.7256 18 -76.3389 19 -78.7256 20 -76.3391 21 -78.9675 22 -76.3599 23 -78.9675 24 -76.3603 25 -78.1758 26 -76.7676 27 -78.1758 28 -76.7674 29 -78.1822 30 -76.5735 31 -78.1822 32 -76.5736 33 -77.5636 34 -77.3931 35 -77.5637 36 -77.3930 37 -80.1251 38 -81.8646 39 -80.1251 40 -81.8646 41 -80.0693 42 -80.9521 43 -80.0693 44 -80.9521 45 -81.7160 46 -79.6217 47 -81.7160 48 -79.6217 49 -42.1126 50 -39.8653 51 -42.1126 52 -39.8654 53 -41.8563 54 -40.0651 55 -41.8562 56 -40.0651 57 -41.7805 58 -39.8415 59 -41.7805 60 -39.8417 61 -42.0299 62 -39.9572 63 -42.0299 64 -39.9570 65 -41.6799 66 -40.3502 67 -41.6799 68 -40.3502 69 -40.5322 70 -41.3669 71 -40.5323 72 -41.3669 73 -43.1054 74 -45.3630 75 -43.1054 76 -45.3630 77 -42.8623 78 -45.4229 79 -42.8623 80 -45.4229 81 -42.8969 82 -44.8628 83 -42.8969 84 -44.8628 85 -43.9624 86 -43.9654 87 -43.9624 88 -43.9654 89 -45.3971 90 -42.9637 91 -45.3971 92 -42.9637 93 -45.3841 94 -42.7859 95 -45.3841 96 -42.7859 E-fermi : -2.3317 XC(G=0): -4.4143 alpha+bet : -3.1374 Fermi energy: -2.3317437724 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7124 2.00000 2 -27.6998 2.00000 3 -26.4931 2.00000 4 -26.4594 2.00000 5 -26.3137 2.00000 6 -26.2852 2.00000 7 -25.5487 2.00000 8 -25.5448 2.00000 9 -24.7887 2.00000 10 -24.7879 2.00000 11 -24.7760 2.00000 12 -24.7298 2.00000 13 -24.5893 2.00000 14 -24.5851 2.00000 15 -24.2233 2.00000 16 -24.2083 2.00000 17 -23.6099 2.00000 18 -23.5963 2.00000 19 -23.5828 2.00000 20 -23.5291 2.00000 21 -23.4626 2.00000 22 -23.4038 2.00000 23 -22.9447 2.00000 24 -22.8765 2.00000 25 -22.8491 2.00000 26 -22.8359 2.00000 27 -22.2394 2.00000 28 -22.2366 2.00000 29 -21.9928 2.00000 30 -21.9903 2.00000 31 -21.4645 2.00000 32 -21.3651 2.00000 33 -21.2550 2.00000 34 -21.1982 2.00000 35 -20.6933 2.00000 36 -20.6726 2.00000 37 -20.6165 2.00000 38 -20.5838 2.00000 39 -20.4686 2.00000 40 -20.3349 2.00000 41 -14.2640 2.00000 42 -14.2304 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2.00000 94 -8.0887 2.00000 95 -8.0400 2.00000 96 -7.9469 2.00000 97 -7.9210 2.00000 98 -7.7687 2.00000 99 -7.7648 2.00000 100 -7.7220 2.00000 101 -7.5896 2.00000 102 -7.5643 2.00000 103 -7.5246 2.00000 104 -7.4436 2.00000 105 -7.4019 2.00000 106 -7.3602 2.00000 107 -7.3361 2.00000 108 -7.3209 2.00000 109 -7.3149 2.00000 110 -7.1973 2.00000 111 -7.1830 2.00000 112 -7.0970 2.00000 113 -7.0492 2.00000 114 -7.0290 2.00000 115 -6.9321 2.00000 116 -6.8831 2.00000 117 -6.8763 2.00000 118 -6.7804 2.00000 119 -6.6363 2.00000 120 -6.6311 2.00000 121 -6.5701 2.00000 122 -6.5459 2.00000 123 -6.4333 2.00000 124 -6.3320 2.00000 125 -6.1377 2.00000 126 -5.9727 2.00000 127 -5.5146 2.00000 128 -5.5134 2.00000 129 -5.3899 2.00000 130 -5.3698 2.00000 131 -5.2904 2.00000 132 -5.2759 2.00000 133 -5.2394 2.00000 134 -5.2193 2.00000 135 -5.1074 2.00000 136 -5.0226 2.00000 137 -4.9150 2.00000 138 -4.6851 2.00000 139 -4.6525 2.00000 140 -4.6081 2.00000 141 -4.5754 2.00000 142 -4.4691 2.00000 143 -4.3407 2.00000 144 -4.2644 2.00000 145 -4.2164 2.00000 146 -4.1759 2.00000 147 -4.1553 2.00000 148 -4.0863 2.00000 149 -4.0512 2.00000 150 -4.0465 2.00000 151 -3.8868 2.00000 152 -3.8723 2.00000 153 -3.4309 2.00000 154 -3.4268 2.00000 155 -2.7059 2.00000 156 -2.6415 2.00000 157 -2.5893 2.00000 158 -2.4797 1.99997 159 -2.4303 1.99468 160 -2.3640 1.63831 161 -2.3403 1.19182 162 -1.4248 0.00000 163 -1.2273 0.00000 164 -0.2948 0.00000 165 0.0591 0.00000 166 0.6998 0.00000 167 0.7866 0.00000 168 0.8945 0.00000 169 1.2773 0.00000 170 1.3675 0.00000 171 1.4688 0.00000 172 1.9527 0.00000 173 1.9702 0.00000 174 2.2813 0.00000 175 2.3285 0.00000 176 2.5065 0.00000 177 2.5593 0.00000 178 2.6657 0.00000 179 3.0166 0.00000 180 3.1065 0.00000 181 3.1580 0.00000 182 3.1767 0.00000 183 3.3027 0.00000 184 3.4051 0.00000 185 3.5357 0.00000 186 3.5847 0.00000 187 3.6753 0.00000 188 3.6905 0.00000 189 3.8157 0.00000 190 3.8792 0.00000 191 3.9834 0.00000 192 3.9995 0.00000 193 4.0116 0.00000 194 4.1292 0.00000 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0.043 -0.000 0.009 -0.000 -0.006 -0.009 0.003 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: 1289832 Edisp (eV): -4.95546 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77760.55864 77764.97276-84125.25835 -273.77791 1056.06638 435.62989 Hartree 82678.07499 82927.32903-76894.41785 -145.71524 496.40976 219.49331 E(xc) -1467.83632 -1469.86834 -1470.26378 -0.79356 3.17108 1.00508 Local ************************156745.66174 390.63165 -1407.17741 -594.34520 n-local -845.36301 -845.34861 -849.01329 0.14310 5.24793 0.82532 augment 207.40913 214.29605 214.31966 1.84571 -9.63648 -4.04133 Kinetic 6065.91636 6162.41937 6166.35314 27.18230 -143.78873 -57.89358 Fock 0.00000 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0.276E-02 0.146E-03 0.384E+02 0.367E+01 -.269E+02 -.449E+02 -.433E+01 0.227E+02 0.656E+01 0.635E+00 0.410E+01 0.282E-03 -.701E-04 0.547E-01 -.675E+02 -.443E+01 -.230E+03 0.741E+02 0.467E+01 0.234E+03 -.655E+01 -.230E+00 -.485E+01 -.706E-02 -.294E-03 -.699E-03 -.349E+02 0.449E+00 -.263E+02 0.410E+02 -.531E+00 0.217E+02 -.610E+01 0.524E-01 0.443E+01 0.384E-04 -.186E-03 0.555E-01 -.675E+02 -.443E+01 -.230E+03 0.741E+02 0.467E+01 0.234E+03 -.655E+01 -.230E+00 -.485E+01 -.706E-02 -.295E-03 -.700E-03 -.349E+02 0.449E+00 -.263E+02 0.410E+02 -.531E+00 0.217E+02 -.610E+01 0.524E-01 0.443E+01 0.451E-04 -.197E-03 0.554E-01 ----------------------------------------------------------------------------------------------- 0.134E+02 -.719E+02 -.779E+02 -.711E-14 0.406E-12 0.842E-12 -.132E+02 0.719E+02 0.641E+02 -.131E+00 0.735E-01 0.138E+02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00651 -0.01921 15.19004 -0.048221 -0.061385 -0.176500 3.59873 4.93109 15.19004 -0.048221 -0.061385 -0.176500 6.77614 8.95163 21.11520 -0.059551 -0.069792 -0.122308 3.17090 4.00134 21.11520 -0.059551 -0.069792 -0.122308 3.21723 8.14521 18.33985 0.020909 0.053816 0.033837 3.99071 1.79352 12.39624 0.078448 0.154207 0.182338 6.82247 3.19491 18.33985 0.020909 0.053816 0.033837 0.38548 6.74381 12.39624 0.078448 0.154207 0.182338 0.68560 2.19752 18.69827 -0.071139 0.091001 -0.043777 6.54194 7.75459 12.13657 0.228401 -0.091554 0.052546 4.29084 7.14781 18.69827 -0.071139 0.091001 -0.043777 2.93671 2.80430 12.13657 0.228401 -0.091554 0.052546 3.18552 9.18596 19.44357 -0.051883 -0.120029 -0.064390 4.03971 0.77568 11.35338 0.037326 0.087128 0.088605 6.79075 4.23566 19.44357 -0.051883 -0.120029 -0.064390 0.43448 5.72598 11.35338 0.037326 0.087128 0.088605 3.53769 8.76794 17.04846 -0.016448 0.020815 0.084258 3.68251 1.13442 13.76228 0.120654 0.176531 -0.093260 7.14292 3.81765 17.04846 -0.016448 0.020815 0.084258 0.07727 6.08472 13.76228 0.120654 0.176531 -0.093260 1.89829 7.46505 18.29207 0.126506 -0.056852 0.058064 5.32979 2.47387 12.56437 -0.320798 -0.178969 -0.130026 5.50352 2.51475 18.29207 0.126506 -0.056852 0.058064 1.72456 7.42417 12.56437 -0.320798 -0.178969 -0.130026 1.53238 0.68445 16.39831 0.043058 -0.031031 0.046080 5.56107 9.16462 14.18723 0.230018 -0.091668 0.115354 5.13761 5.63475 16.39831 0.043058 -0.031031 0.046080 1.95583 4.21432 14.18723 0.230018 -0.091668 0.115354 2.42805 4.95252 17.06375 -0.030032 0.071210 -0.115506 4.92497 4.84848 13.67807 -0.243087 0.072113 0.143886 6.03329 0.00222 17.06375 -0.030032 0.071210 -0.115506 1.31973 9.79878 13.67807 -0.243087 0.072113 0.143886 0.28733 7.87480 15.81875 -0.055543 0.011734 0.085432 6.64603 1.94916 14.84994 -0.049789 -0.117255 0.175691 3.89256 2.92450 15.81875 -0.055543 0.011734 0.085432 3.04080 6.89946 14.84994 -0.049789 -0.117255 0.175691 1.07104 0.33800 20.50571 -0.062943 0.008105 -0.007567 1.06737 7.63962 22.04524 -0.006172 0.025863 0.185448 4.67627 5.28830 20.50571 -0.062943 0.008105 -0.007567 4.67261 2.68933 22.04524 -0.006172 0.025863 0.185448 1.66889 5.22208 20.59524 0.152395 -0.152352 0.099261 1.81878 2.56982 22.08188 0.047068 -0.011843 -0.071343 5.27413 0.27179 20.59524 0.152395 -0.152352 0.099261 5.42402 7.52011 22.08188 0.047068 -0.011843 -0.071343 3.18328 5.14327 23.00340 0.045256 0.018282 0.010143 3.19092 2.75806 19.52907 -0.036941 0.143410 0.272193 6.78851 0.19298 23.00340 0.045256 0.018282 0.010143 6.79616 7.70836 19.52907 -0.036941 0.143410 0.272193 1.37798 1.22985 17.19132 -0.045761 0.033312 0.012131 5.80941 8.64234 13.36556 -0.074864 0.052813 0.099846 4.98322 6.18015 17.19132 -0.045761 0.033312 0.012131 2.20417 3.69205 13.36556 -0.074864 0.052813 0.099846 2.33148 0.13688 16.55304 -0.010216 0.031194 -0.054340 4.86156 9.82771 13.93912 -0.137033 0.056280 -0.060820 5.93671 5.08718 16.55304 -0.010216 0.031194 -0.054340 1.25633 4.87741 13.93912 -0.137033 0.056280 -0.060820 1.57751 4.52708 16.81017 0.031661 -0.127480 0.059084 5.75029 5.40392 13.64380 0.084138 -0.095427 0.051078 5.18274 9.47737 16.81017 0.031661 -0.127480 0.059084 2.14505 0.45363 13.64380 0.084138 -0.095427 0.051078 2.16240 5.82783 17.41491 0.051832 0.026681 0.018210 5.03135 4.08926 13.05035 0.108905 0.032583 0.037971 5.76763 0.87754 17.41491 0.051832 0.026681 0.018210 1.42611 9.03956 13.05035 0.108905 0.032583 0.037971 1.01798 7.64327 16.41694 0.091974 0.072879 -0.144499 6.26662 2.19473 13.95734 -0.144514 -0.027702 -0.082725 4.62322 2.69298 16.41694 0.091974 0.072879 -0.144499 2.66138 7.14503 13.95734 -0.144514 -0.027702 -0.082725 0.28582 7.19405 15.08434 -0.117328 -0.101245 -0.148123 6.99248 2.75263 15.27622 0.138736 -0.066887 -0.195877 3.89106 2.24375 15.08434 -0.117328 -0.101245 -0.148123 3.38724 7.70292 15.27622 0.138736 -0.066887 -0.195877 0.73624 0.96995 19.78985 0.026358 0.045542 -0.007954 0.66613 7.07709 22.74793 -0.050041 0.134809 -0.150942 4.34147 5.92025 19.78985 0.026358 0.045542 -0.007954 4.27136 2.12680 22.74793 -0.050041 0.134809 -0.150942 1.88860 9.80353 20.06835 -0.040036 0.058355 0.059725 1.88633 8.00825 22.44372 0.003396 0.022017 -0.072996 5.49384 4.85324 20.06835 -0.040036 0.058355 0.059725 5.49157 3.05795 22.44372 0.003396 0.022017 -0.072996 0.92241 4.93351 19.98093 -0.112612 -0.025818 0.126094 0.99193 2.92543 22.46243 0.062478 0.037290 -0.020971 4.52764 -0.01679 19.98093 -0.112612 -0.025818 0.126094 4.59716 7.87573 22.46243 0.062478 0.037290 -0.020971 1.53797 6.15495 20.84324 -0.056838 0.093722 -0.114471 1.53509 1.79122 21.52149 0.136695 -0.097004 -0.068403 5.14321 1.20466 20.84324 -0.056838 0.093722 -0.114471 5.14032 6.74152 21.52149 0.136695 -0.097004 -0.068403 2.39284 5.19714 23.57845 -0.023087 -0.067180 0.012778 2.35966 2.68016 18.99507 0.036722 -0.019623 -0.053345 5.99808 0.24685 23.57845 -0.023087 -0.067180 0.012778 5.96490 7.63045 18.99507 0.036722 -0.019623 -0.053345 0.35060 0.21629 23.60475 -0.013178 -0.007107 -0.044811 0.38463 7.70546 18.93426 -0.024878 -0.013492 -0.065098 3.95583 5.16658 23.60475 -0.013178 -0.007107 -0.044811 3.98986 2.75517 18.93426 -0.024878 -0.013492 -0.065098 ----------------------------------------------------------------------------------- total drift: 0.025804 0.017453 -0.039388 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.4797548553 eV energy without entropy= -501.4210497096 energy(sigma->0) = -501.45040228 d Force = 0.5315903E-01[ 0.432E-01, 0.631E-01] d Energy = 0.5347128E-01-0.312E-03 d Force =-0.2063358E+02[-0.205E+02,-0.207E+02] d Ewald =-0.2063359E+02 0.121E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.053471 1 .order -0.053159 -0.063119 -0.043199 (g-gl).g = 0.236E+00 g.g = 0.238E+00 gl.gl = 0.258E+00 g(Force) = 0.238E+00 g(Stress)= 0.000E+00 ortho = 0.426E-02 gamma = 0.91712 trial = 0.26068 opt step = 0.82602 (harmonic = 0.82602) maximal distance =0.02867057 next E = -501.526286 (d E = -0.10000) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8100988E-02 (-0.3370370E+01) number of electron 320.0000046 magnetization augmentation part 24.2400793 magnetization free energy = -0.496516165565E+03 energy without entropy= -0.496451426901E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2605643E+00 (-0.7483046E-01) number of electron 320.0000046 magnetization augmentation part 24.4408184 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3490 0.3490 free energy = -0.496776729904E+03 energy without entropy= -0.496756045258E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.2020638E+00 (-0.1044120E-01) number of electron 320.0000046 magnetization augmentation part 24.2470966 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5974 0.9503 0.2445 free energy = -0.496574666141E+03 energy without entropy= -0.496511030135E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.2256749E-01 (-0.5715610E-02) number of electron 320.0000046 magnetization augmentation part 24.3827651 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6230 1.0565 0.6218 0.1908 free energy = -0.496597233633E+03 energy without entropy= -0.496571091559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.1308356E-01 (-0.2035229E-01) number of electron 320.0000047 magnetization augmentation part 24.1720564 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6594 1.4879 0.8526 0.2194 0.0778 free energy = -0.496610317191E+03 energy without entropy= -0.496567101803E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.2596522E-01 (-0.2687062E-01) number of electron 320.0000047 magnetization augmentation part 24.1197721 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6114 1.6242 0.8554 0.3488 0.1637 0.0649 free energy = -0.496636282414E+03 energy without entropy= -0.496584583858E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.6789830E-01 (-0.6010144E-02) number of electron 320.0000046 magnetization augmentation part 24.2811617 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7139 2.1635 0.9590 0.4607 0.4607 0.1743 0.0655 free energy = -0.496568384113E+03 energy without entropy= -0.496509874880E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.2740578E-01 (-0.7562544E-03) number of electron 320.0000047 magnetization augmentation part 24.1465988 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7285 2.3368 0.8461 0.7073 0.7073 0.2712 0.1655 0.0653 free energy = -0.496595789898E+03 energy without entropy= -0.496534997680E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2409170E-01 (-0.1923654E-02) number of electron 320.0000046 magnetization augmentation part 24.2293592 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7615 2.4993 0.9580 0.9580 0.7379 0.3530 0.3530 0.1675 0.0653 free energy = -0.496571698201E+03 energy without entropy= -0.496507052609E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3043976E-02 (-0.9307593E-04) number of electron 320.0000046 magnetization augmentation part 24.2705856 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8018 2.2910 1.1826 1.1826 0.8720 0.7003 0.4382 0.3165 0.1674 0.0653 free energy = -0.496568654225E+03 energy without entropy= -0.496507992774E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.7538715E-04 (-0.7764841E-04) number of electron 320.0000046 magnetization augmentation part 24.2705856 magnetization free energy = -0.496568578838E+03 energy without entropy= -0.496510036978E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2851 2 -41.2853 3 -44.5462 4 -44.5462 5 -99.3077 6 -96.3854 7 -99.3076 8 -96.3848 9 -79.0543 10 -76.2158 11 -79.0544 12 -76.2197 13 -79.1484 14 -76.0243 15 -79.1483 16 -76.0216 17 -78.7006 18 -76.3822 19 -78.7006 20 -76.3827 21 -78.8796 22 -76.3511 23 -78.8795 24 -76.3518 25 -78.1598 26 -76.8006 27 -78.1600 28 -76.8011 29 -78.1450 30 -76.6407 31 -78.1449 32 -76.6399 33 -77.5250 34 -77.3990 35 -77.5243 36 -77.3996 37 -80.0756 38 -81.8630 39 -80.0756 40 -81.8630 41 -80.0451 42 -80.9513 43 -80.0451 44 -80.9513 45 -81.6971 46 -79.6152 47 -81.6971 48 -79.6152 49 -42.1413 50 -39.9619 51 -42.1415 52 -39.9613 53 -41.8433 54 -40.0259 55 -41.8435 56 -40.0265 57 -41.7577 58 -39.9185 59 -41.7577 60 -39.9175 61 -42.0372 62 -40.0431 63 -42.0371 64 -40.0425 65 -41.6643 66 -40.3144 67 -41.6637 68 -40.3152 69 -40.4397 70 -41.3563 71 -40.4385 72 -41.3569 73 -43.0671 74 -45.4499 75 -43.0671 76 -45.4499 77 -42.8468 78 -45.4561 79 -42.8469 80 -45.4561 81 -42.8871 82 -44.8173 83 -42.8871 84 -44.8173 85 -43.8679 86 -43.9875 87 -43.8679 88 -43.9875 89 -45.3851 90 -42.9449 91 -45.3851 92 -42.9449 93 -45.4100 94 -42.7923 95 -45.4100 96 -42.7922 E-fermi : -2.3152 XC(G=0): -4.4029 alpha+bet : -3.1374 Fermi energy: -2.3152213922 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6618 2.00000 2 -27.6487 2.00000 3 -26.5200 2.00000 4 -26.4930 2.00000 5 -26.3015 2.00000 6 -26.2794 2.00000 7 -25.5360 2.00000 8 -25.5324 2.00000 9 -24.7625 2.00000 10 -24.7561 2.00000 11 -24.7423 2.00000 12 -24.7011 2.00000 13 -24.5613 2.00000 14 -24.5564 2.00000 15 -24.2371 2.00000 16 -24.2215 2.00000 17 -23.5644 2.00000 18 -23.5417 2.00000 19 -23.5088 2.00000 20 -23.4736 2.00000 21 -23.4244 2.00000 22 -23.3743 2.00000 23 -22.9271 2.00000 24 -22.8582 2.00000 25 -22.8312 2.00000 26 -22.8160 2.00000 27 -22.2040 2.00000 28 -22.2034 2.00000 29 -21.9871 2.00000 30 -21.9861 2.00000 31 -21.5171 2.00000 32 -21.4038 2.00000 33 -21.3282 2.00000 34 -21.2807 2.00000 35 -20.6651 2.00000 36 -20.6170 2.00000 37 -20.5894 2.00000 38 -20.5717 2.00000 39 -20.4876 2.00000 40 -20.3694 2.00000 41 -14.3165 2.00000 42 -14.2942 2.00000 43 -14.1824 2.00000 44 -14.1657 2.00000 45 -14.0398 2.00000 46 -13.7431 2.00000 47 -13.3515 2.00000 48 -13.3404 2.00000 49 -12.8277 2.00000 50 -12.8031 2.00000 51 -12.7644 2.00000 52 -12.5860 2.00000 53 -12.4009 2.00000 54 -12.1371 2.00000 55 -11.6833 2.00000 56 -11.4867 2.00000 57 -11.3843 2.00000 58 -11.2339 2.00000 59 -11.1488 2.00000 60 -11.0820 2.00000 61 -10.9621 2.00000 62 -10.9260 2.00000 63 -10.9111 2.00000 64 -10.8417 2.00000 65 -10.8002 2.00000 66 -10.7561 2.00000 67 -10.6985 2.00000 68 -10.5375 2.00000 69 -10.3883 2.00000 70 -10.2506 2.00000 71 -10.2213 2.00000 72 -10.0609 2.00000 73 -10.0320 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2.00000 125 -6.1545 2.00000 126 -6.0169 2.00000 127 -5.4529 2.00000 128 -5.4455 2.00000 129 -5.3547 2.00000 130 -5.3372 2.00000 131 -5.2539 2.00000 132 -5.2391 2.00000 133 -5.2042 2.00000 134 -5.1852 2.00000 135 -5.0885 2.00000 136 -4.9997 2.00000 137 -4.9083 2.00000 138 -4.6866 2.00000 139 -4.6510 2.00000 140 -4.6125 2.00000 141 -4.5946 2.00000 142 -4.4666 2.00000 143 -4.3385 2.00000 144 -4.2471 2.00000 145 -4.2071 2.00000 146 -4.1859 2.00000 147 -4.1553 2.00000 148 -4.0947 2.00000 149 -4.0513 2.00000 150 -4.0472 2.00000 151 -3.9138 2.00000 152 -3.9088 2.00000 153 -3.4848 2.00000 154 -3.4778 2.00000 155 -2.6895 2.00000 156 -2.6603 2.00000 157 -2.6081 2.00000 158 -2.4820 2.00000 159 -2.4290 1.99872 160 -2.3476 1.63970 161 -2.3253 1.22382 162 -1.4213 0.00000 163 -1.1951 0.00000 164 -0.2886 0.00000 165 0.0816 0.00000 166 0.6995 0.00000 167 0.8273 0.00000 168 0.9352 0.00000 169 1.2799 0.00000 170 1.3756 0.00000 171 1.4779 0.00000 172 1.9745 0.00000 173 1.9896 0.00000 174 2.2977 0.00000 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----------------------------------------------------------------------------------------------- 0.587E+01 -.712E+02 -.582E+02 0.618E-12 0.479E-13 0.366E-11 -.578E+01 0.712E+02 0.534E+02 -.960E-01 0.644E-01 0.483E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00864 -0.02603 15.18532 -0.045673 -0.019377 -0.071327 3.59660 4.92427 15.18532 -0.045673 -0.019377 -0.071327 6.77595 8.94707 21.11118 -0.033744 0.004558 -0.106344 3.17071 3.99677 21.11118 -0.033744 0.004558 -0.106344 3.21795 8.15059 18.34989 -0.128332 -0.188784 0.012297 3.98765 1.79825 12.40816 0.288159 -0.109336 -0.209405 6.82319 3.20030 18.34989 -0.128332 -0.188784 0.012297 0.38241 6.74854 12.40816 0.288159 -0.109336 -0.209405 0.68393 2.20141 18.71338 -0.001615 0.127224 -0.132366 6.54546 7.76088 12.14598 0.161854 -0.109685 0.040066 4.28917 7.15171 18.71338 -0.001615 0.127224 -0.132366 2.94023 2.81058 12.14598 0.161854 -0.109685 0.040066 3.18461 9.18492 19.45434 -0.057489 0.010511 -0.013176 4.04436 0.77507 11.35592 -0.036497 0.360523 0.457655 6.78985 4.23462 19.45434 -0.057489 0.010511 -0.013176 0.43912 5.72536 11.35592 -0.036497 0.360523 0.457655 3.53846 8.77290 17.05775 -0.050735 -0.029460 0.138410 3.68680 1.13990 13.77753 0.086651 0.135567 -0.199383 7.14369 3.82260 17.05775 -0.050735 -0.029460 0.138410 0.08157 6.09020 13.77753 0.086651 0.135567 -0.199383 1.90002 7.46040 18.31170 0.256558 0.048237 -0.025871 5.33179 2.47374 12.56841 -0.326989 -0.180808 -0.120974 5.50525 2.51011 18.31170 0.256558 0.048237 -0.025871 1.72656 7.42404 12.56841 -0.326989 -0.180808 -0.120974 1.52820 0.68300 16.40290 0.006651 -0.129200 -0.157593 5.56265 9.16248 14.18731 -0.089087 0.184255 0.192350 5.13344 5.63330 16.40290 0.006651 -0.129200 -0.157593 1.95742 4.21219 14.18731 -0.089087 0.184255 0.192350 2.42848 4.95532 17.06602 0.104679 -0.149940 -0.218671 4.92530 4.84821 13.68294 -0.125135 0.129923 0.092970 6.03371 0.00502 17.06602 0.104679 -0.149940 -0.218671 1.32006 9.79851 13.68294 -0.125135 0.129923 0.092970 0.27429 7.86504 15.82189 -0.116214 0.018391 -0.061318 6.62339 1.94537 14.85581 -0.007904 0.006271 0.100645 3.87952 2.91474 15.82189 -0.116214 0.018391 -0.061318 3.01815 6.89567 14.85581 -0.007904 0.006271 0.100645 1.06672 0.33774 20.49697 -0.054602 -0.013233 0.145831 1.06702 7.64594 22.05109 0.019054 0.167256 -0.090637 4.67196 5.28804 20.49697 -0.054602 -0.013233 0.145831 4.67226 2.69564 22.05109 0.019054 0.167256 -0.090637 1.66177 5.21150 20.60122 0.104406 0.245781 0.218904 1.82492 2.56152 22.07924 -0.020740 0.165729 0.070394 5.26700 0.26121 20.60122 0.104406 0.245781 0.218904 5.43016 7.51182 22.07924 -0.020740 0.165729 0.070394 3.18424 5.14780 23.00942 -0.079446 -0.002939 -0.139055 3.19275 2.75963 19.53091 -0.163615 0.080772 0.191169 6.78947 0.19751 23.00942 -0.079446 -0.002939 -0.139055 6.79799 7.70993 19.53091 -0.163615 0.080772 0.191169 1.37600 1.23164 17.18979 -0.037172 0.094827 0.149733 5.79947 8.64296 13.36893 0.037175 -0.098248 -0.081228 4.98123 6.18193 17.18979 -0.037172 0.094827 0.149733 2.19424 3.69267 13.36893 0.037175 -0.098248 -0.081228 2.33214 0.13963 16.54425 -0.002221 0.059366 -0.000198 4.85768 9.82679 13.93280 0.025606 -0.053484 0.064519 5.93737 5.08993 16.54425 -0.002221 0.059366 -0.000198 1.25245 4.87649 13.93280 0.025606 -0.053484 0.064519 1.58597 4.51829 16.80692 0.003833 -0.054571 0.099112 5.75582 5.39275 13.63734 0.077993 0.026056 0.165607 5.19121 9.46858 16.80692 0.003833 -0.054571 0.099112 2.15058 0.44245 13.63734 0.077993 0.026056 0.165607 2.16618 5.82942 17.41060 -0.060026 0.176952 0.078691 5.04161 4.09897 13.05022 0.005061 -0.137029 -0.032573 5.77142 0.87913 17.41060 -0.060026 0.176952 0.078691 1.43638 9.04926 13.05022 0.005061 -0.137029 -0.032573 1.02374 7.64692 16.39814 0.171165 0.035845 -0.088147 6.26664 2.18935 13.94991 -0.166709 -0.090924 -0.013814 4.62898 2.69663 16.39814 0.171165 0.035845 -0.088147 2.66141 7.13965 13.94991 -0.166709 -0.090924 -0.013814 0.28244 7.19516 15.07122 -0.127036 -0.055439 -0.023459 7.00329 2.74963 15.25421 0.135610 -0.140978 -0.171657 3.88768 2.24487 15.07122 -0.127036 -0.055439 -0.023459 3.39805 7.69992 15.25421 0.135610 -0.140978 -0.171657 0.74349 0.97786 19.78633 -0.052503 0.095702 -0.081610 0.65916 7.09023 22.74559 -0.133475 -0.032730 0.069453 4.34873 5.92815 19.78633 -0.052503 0.095702 -0.081610 4.26440 2.13993 22.74559 -0.133475 -0.032730 0.069453 1.88945 9.81037 20.06881 -0.011165 -0.001325 0.024438 1.88960 8.00748 22.44287 0.063776 0.037422 -0.020799 5.49468 4.86008 20.06881 -0.011165 -0.001325 0.024438 5.49483 3.05718 22.44287 0.063776 0.037422 -0.020799 0.91438 4.93537 19.98588 -0.142783 -0.145319 0.062101 0.99677 2.92554 22.45911 0.198470 -0.060946 -0.110976 4.51962 -0.01493 19.98588 -0.142783 -0.145319 0.062101 4.60201 7.87583 22.45911 0.198470 -0.060946 -0.110976 1.53266 6.15680 20.82586 0.055391 -0.176116 -0.136971 1.54450 1.78918 21.51344 0.055759 -0.175228 -0.107877 5.13790 1.20651 20.82586 0.055391 -0.176116 -0.136971 5.14974 6.73948 21.51344 0.055759 -0.175228 -0.107877 2.39042 5.19032 23.58121 0.028803 -0.061566 0.031546 2.36684 2.67740 18.98921 -0.031290 -0.004848 0.022075 5.99565 0.24002 23.58121 0.028803 -0.061566 0.031546 5.97208 7.62770 18.98921 -0.031290 -0.004848 0.022075 0.35312 0.21519 23.60407 0.054991 0.000702 0.066385 0.37656 7.70371 18.92851 0.160551 0.009642 -0.078923 3.95835 5.16549 23.60407 0.054991 0.000702 0.066385 3.98180 2.75342 18.92851 0.160551 0.009642 -0.078923 ----------------------------------------------------------------------------------- total drift: 0.001392 -0.003587 0.021467 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.5284902229 eV energy without entropy= -501.4699483634 energy(sigma->0) = -501.49921929 d Force = 0.4842761E-01[ 0.317E-02, 0.937E-01] d Energy = 0.4873537E-01-0.308E-03 d Force =-0.4397305E+02[-0.434E+02,-0.445E+02] d Ewald =-0.4397255E+02-0.495E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3341950E-01 (-0.1368330E+01) number of electron 320.0000040 magnetization augmentation part 24.3582362 magnetization free energy = -0.496602073723E+03 energy without entropy= -0.496562829168E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) :-0.9063992E+00 (-0.5779145E-01) number of electron 320.0000041 magnetization augmentation part 23.8231667 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1586 0.1586 free energy = -0.497508472967E+03 energy without entropy= -0.497464032924E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.8965458E+00 (-0.3114069E-01) number of electron 320.0000040 magnetization augmentation part 24.2609861 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5918 1.0263 0.1574 free energy = -0.496611927186E+03 energy without entropy= -0.496550647746E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.5128936E-01 (-0.2857513E-01) number of electron 320.0000041 magnetization augmentation part 24.2434390 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4823 1.1460 0.1704 0.1306 free energy = -0.496663216550E+03 energy without entropy= -0.496616931871E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) : 0.4036891E-01 (-0.1105159E-01) number of electron 320.0000040 magnetization augmentation part 24.3403756 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7768 1.9256 0.9079 0.1680 0.1056 free energy = -0.496622847645E+03 energy without entropy= -0.496579420996E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3148006E-02 (-0.2133050E-02) number of electron 320.0000041 magnetization augmentation part 24.1937245 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7886 2.0586 0.9496 0.6603 0.1696 0.1050 free energy = -0.496625995652E+03 energy without entropy= -0.496560835949E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.4941813E-02 (-0.4513028E-02) number of electron 320.0000040 magnetization augmentation part 24.3738690 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8128 2.4739 1.0352 0.7774 0.3144 0.1709 0.1049 free energy = -0.496630937464E+03 energy without entropy= -0.496599388512E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1480158E-01 (-0.1722448E-03) number of electron 320.0000040 magnetization augmentation part 24.3009489 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8351 2.5083 1.0095 0.8454 0.8454 0.3615 0.1708 0.1050 free energy = -0.496616135883E+03 energy without entropy= -0.496561289574E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.2890957E-03 (-0.2889602E-03) number of electron 320.0000040 magnetization augmentation part 24.3065966 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9105 2.5940 1.3375 1.3375 0.8048 0.5953 0.3388 0.1050 0.1709 free energy = -0.496616424979E+03 energy without entropy= -0.496562822133E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2865524E-03 (-0.4345090E-04) number of electron 320.0000040 magnetization augmentation part 24.2671379 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8973 2.4284 1.4173 1.4173 0.7998 0.7049 0.7049 0.1709 0.1050 0.3277 free energy = -0.496616138426E+03 energy without entropy= -0.496555157568E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.3450171E-03 (-0.1680946E-04) number of electron 320.0000040 magnetization augmentation part 24.2897318 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9039 2.4459 1.6547 1.3960 0.8246 0.8246 0.1050 0.1709 0.6458 0.6458 0.3258 free energy = -0.496615793409E+03 energy without entropy= -0.496558573119E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3400998E-04 (-0.1210995E-04) number of electron 320.0000040 magnetization augmentation part 24.2897318 magnetization free energy = -0.496615759399E+03 energy without entropy= -0.496557614259E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2674 2 -41.2673 3 -44.5208 4 -44.5208 5 -99.2889 6 -96.3636 7 -99.2888 8 -96.3636 9 -79.0436 10 -76.1914 11 -79.0436 12 -76.1920 13 -79.1282 14 -76.0118 15 -79.1282 16 -76.0112 17 -78.6629 18 -76.3636 19 -78.6628 20 -76.3635 21 -78.8950 22 -76.3550 23 -78.8950 24 -76.3545 25 -78.1373 26 -76.8074 27 -78.1374 28 -76.8074 29 -78.1157 30 -76.6578 31 -78.1157 32 -76.6577 33 -77.4880 34 -77.3985 35 -77.4879 36 -77.3986 37 -80.0516 38 -81.8440 39 -80.0516 40 -81.8440 41 -80.0286 42 -80.9453 43 -80.0286 44 -80.9453 45 -81.6763 46 -79.6211 47 -81.6763 48 -79.6212 49 -42.0690 50 -39.9313 51 -42.0690 52 -39.9314 53 -41.8393 54 -40.0299 55 -41.8393 56 -40.0297 57 -41.7397 58 -39.9176 59 -41.7397 60 -39.9177 61 -41.9531 62 -40.0233 63 -41.9531 64 -40.0231 65 -41.6005 66 -40.2733 67 -41.6003 68 -40.2734 69 -40.3615 70 -41.3700 71 -40.3614 72 -41.3702 73 -43.0128 74 -45.4241 75 -43.0128 76 -45.4241 77 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----------------------------------------------------------------------------------- -0.01064 -0.03022 15.18142 -0.046741 0.005624 0.003360 3.59460 4.92007 15.18142 -0.046741 0.005624 0.003360 6.77526 8.94457 21.10706 -0.021060 0.063754 -0.055177 3.17002 3.99428 21.10706 -0.021060 0.063754 -0.055177 3.21612 8.15035 18.35578 0.046281 -0.020886 -0.026346 3.99093 1.79902 12.41125 0.072038 -0.000100 -0.018312 6.82136 3.20006 18.35578 0.046281 -0.020886 -0.026346 0.38569 6.74932 12.41125 0.072038 -0.000100 -0.018312 0.68296 2.20583 18.71962 0.095904 0.034287 -0.126280 6.55026 7.76252 12.15200 0.072026 -0.049248 0.015676 4.28820 7.15612 18.71962 0.095904 0.034287 -0.126280 2.94503 2.81223 12.15200 0.072026 -0.049248 0.015676 3.18310 9.18451 19.46020 -0.056872 0.059877 0.031362 4.04635 0.78099 11.36532 -0.055211 0.072337 0.189856 6.78833 4.23422 19.46020 -0.056872 0.059877 0.031362 0.44111 5.73128 11.36532 -0.055211 0.072337 0.189856 3.53801 8.77519 17.06541 -0.074434 -0.056350 0.139384 3.69074 1.14536 13.78268 0.045810 0.060874 -0.177682 7.14325 3.82489 17.06541 -0.074434 -0.056350 0.139384 0.08550 6.09566 13.78268 0.045810 0.060874 -0.177682 1.90546 7.45862 18.32234 0.022476 -0.052167 -0.056504 5.32724 2.47053 12.56859 0.014012 0.004993 -0.068812 5.51069 2.50832 18.32234 0.022476 -0.052167 -0.056504 1.72200 7.42082 12.56859 0.014012 0.004993 -0.068812 1.52596 0.67994 16.40275 -0.107589 0.043217 -0.002907 5.56200 9.16448 14.19070 -0.123560 0.091750 0.029232 5.13119 5.63023 16.40275 -0.107589 0.043217 -0.002907 1.95677 4.21419 14.19070 -0.123560 0.091750 0.029232 2.43053 4.95429 17.06350 0.093080 0.071589 -0.112132 4.92331 4.85032 13.68731 0.048844 0.019345 -0.105449 6.03577 0.00400 17.06350 0.093080 0.071589 -0.112132 1.31807 9.80062 13.68731 0.048844 0.019345 -0.105449 0.26490 7.85984 15.82260 0.015902 -0.033556 -0.022879 6.61045 1.94334 14.86088 -0.055303 0.026344 -0.092152 3.87013 2.90954 15.82260 0.015902 -0.033556 -0.022879 3.00521 6.89364 14.86088 -0.055303 0.026344 -0.092152 1.06333 0.33737 20.49456 -0.046460 0.074935 0.102717 1.06716 7.65242 22.05283 -0.046705 0.123662 -0.075640 4.66857 5.28766 20.49456 -0.046460 0.074935 0.102717 4.67239 2.70212 22.05283 -0.046705 0.123662 -0.075640 1.65956 5.20979 20.60840 -0.059231 0.044441 0.038241 1.82803 2.55971 22.07897 0.097912 -0.009759 -0.083402 5.26479 0.25950 20.60840 -0.059231 0.044441 0.038241 5.43327 7.51001 22.07897 0.097912 -0.009759 -0.083402 3.18340 5.15031 23.01041 -0.007003 -0.003215 -0.074639 3.19094 2.76192 19.53527 0.025329 0.017814 -0.080381 6.78863 0.20001 23.01041 -0.007003 -0.003215 -0.074639 6.79617 7.71222 19.53527 0.025329 0.017814 -0.080381 1.37423 1.23430 17.19153 0.008926 -0.044082 -0.033593 5.79450 8.64160 13.36942 0.053654 -0.065038 0.016790 4.97947 6.18459 17.19153 0.008926 -0.044082 -0.033593 2.18927 3.69131 13.36942 0.053654 -0.065038 0.016790 2.33247 0.14222 16.53928 0.058704 0.029807 0.029230 4.85593 9.82534 13.93035 0.022661 -0.018716 0.109422 5.93771 5.09251 16.53928 0.058704 0.029807 0.029230 1.25070 4.87504 13.93035 0.022661 -0.018716 0.109422 1.59082 4.51237 16.80681 -0.037440 -0.037704 0.102781 5.76030 5.38689 13.63657 0.025992 0.069437 0.229897 5.19606 9.46267 16.80681 -0.037440 -0.037704 0.102781 2.15506 0.43659 13.63657 0.025992 0.069437 0.229897 2.16727 5.83340 17.40953 -0.020052 -0.060870 -0.018550 5.04750 4.10207 13.04959 -0.085375 -0.070818 0.069334 5.77251 0.88310 17.40953 -0.020052 -0.060870 -0.018550 1.44227 9.05237 13.04959 -0.085375 -0.070818 0.069334 1.02997 7.64961 16.38598 0.059917 0.061930 -0.182320 6.26376 2.18473 13.94547 -0.143205 -0.146678 0.122355 4.63521 2.69932 16.38598 0.059917 0.061930 -0.182320 2.65853 7.13503 13.94547 -0.143205 -0.146678 0.122355 0.27833 7.19483 15.06339 -0.135266 -0.029711 0.038539 7.01176 2.74548 15.23878 0.173990 -0.094996 -0.116235 3.88356 2.24454 15.06339 -0.135266 -0.029711 0.038539 3.40652 7.69578 15.23878 0.173990 -0.094996 -0.116235 0.74668 0.98398 19.78292 -0.058239 0.045438 -0.026616 0.65290 7.09708 22.74547 -0.082769 0.003518 0.032762 4.35192 5.93428 19.78292 -0.058239 0.045438 -0.026616 4.25814 2.14679 22.74547 -0.082769 0.003518 0.032762 1.88974 9.81421 20.06949 -0.012240 -0.028840 0.024519 1.89255 8.00769 22.44202 0.076369 0.037678 0.002039 5.49497 4.86392 20.06949 -0.012240 -0.028840 0.024519 5.49779 3.05740 22.44202 0.076369 0.037678 0.002039 0.90736 4.93389 19.98976 -0.018073 -0.158688 0.153409 1.00297 2.92453 22.45530 0.054243 -0.020444 -0.060673 4.51260 -0.01640 19.98976 -0.018073 -0.158688 0.153409 4.60820 7.87483 22.45530 0.054243 -0.020444 -0.060673 1.53062 6.15478 20.81366 0.074692 0.022266 -0.060026 1.55079 1.78498 21.50702 0.064260 -0.053848 -0.003291 5.13586 1.20449 20.81366 0.074692 0.022266 -0.060026 5.15603 6.73527 21.50702 0.064260 -0.053848 -0.003291 2.38955 5.18539 23.58332 0.053999 -0.059595 0.026369 2.37036 2.67576 18.98629 -0.078411 0.008909 0.067300 5.99478 0.23509 23.58332 0.053999 -0.059595 0.026369 5.97560 7.62606 18.98629 -0.078411 0.008909 0.067300 0.35550 0.21459 23.60484 -0.042518 -0.001902 0.007114 0.37479 7.70289 18.92388 0.036740 0.023386 0.098311 3.96073 5.16488 23.60484 -0.042518 -0.001902 0.007114 3.98003 2.75260 18.92388 0.036740 0.023386 0.098311 ----------------------------------------------------------------------------------- total drift: 0.012351 -0.003945 -0.011119 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.5778127451 eV energy without entropy= -501.5196676050 energy(sigma->0) = -501.54874018 d Force = 0.4956903E-01[ 0.227E-01, 0.764E-01] d Energy = 0.4932252E-01 0.247E-03 d Force =-0.4499802E+02[-0.449E+02,-0.451E+02] d Ewald =-0.4499796E+02-0.632E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.049323 1 .order -0.049569 -0.076419 -0.022719 (g-gl).g = 0.211E+00 g.g = 0.207E+00 gl.gl = 0.238E+00 g(Force) = 0.207E+00 g(Stress)= 0.000E+00 ortho = 0.560E-02 gamma = 0.88657 trial = 0.36043 opt step = 0.51293 (harmonic = 0.51293) maximal distance =0.01514373 next E = -501.582865 (d E = -0.05438) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1246762E-02 (-0.2450986E+00) number of electron 320.0000037 magnetization augmentation part 24.3174561 magnetization free energy = -0.496617040171E+03 energy without entropy= -0.496565834214E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.2025078E+00 (-0.1067661E-01) number of electron 320.0000037 magnetization augmentation part 24.1014426 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1722 0.1722 free energy = -0.496819547932E+03 energy without entropy= -0.496763948135E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.1998822E+00 (-0.1028540E-01) number of electron 320.0000037 magnetization augmentation part 24.2649085 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5425 0.9022 0.1828 free energy = -0.496619665752E+03 energy without entropy= -0.496558777498E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.2199764E-01 (-0.9521824E-02) number of electron 320.0000037 magnetization augmentation part 24.2914869 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4759 1.1491 0.1807 0.0979 free energy = -0.496641663388E+03 energy without entropy= -0.496595515132E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) : 0.1804289E-01 (-0.2337879E-02) number of electron 320.0000037 magnetization augmentation part 24.3377977 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6080 1.4547 0.6784 0.2039 0.0948 free energy = -0.496623620501E+03 energy without entropy= -0.496578433116E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1194476E-01 (-0.3341266E-03) number of electron 320.0000037 magnetization augmentation part 24.1756040 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6789 1.9051 0.9025 0.2459 0.2459 0.0952 free energy = -0.496635565259E+03 energy without entropy= -0.496571359626E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1404704E-01 (-0.5216871E-02) number of electron 320.0000037 magnetization augmentation part 24.3242404 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7884 2.3776 1.0619 0.7676 0.2139 0.2139 0.0952 free energy = -0.496621518221E+03 energy without entropy= -0.496572512695E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1062263E-02 (-0.3402062E-04) number of electron 320.0000037 magnetization augmentation part 24.3098534 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7992 2.4791 0.9970 0.7935 0.7935 0.2179 0.2179 0.0952 free energy = -0.496620455958E+03 energy without entropy= -0.496567737099E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2679495E-03 (-0.4963533E-05) number of electron 320.0000037 magnetization augmentation part 24.3055770 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8927 2.6277 1.4486 1.1761 0.7243 0.6356 0.2170 0.2170 0.0952 free energy = -0.496620188009E+03 energy without entropy= -0.496566428514E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.4802861E-03 (-0.3070435E-05) number of electron 320.0000037 magnetization augmentation part 24.2891576 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9182 2.7168 1.6164 1.2460 0.7972 0.7972 0.0952 0.2170 0.2170 0.5608 free energy = -0.496619707722E+03 energy without entropy= -0.496562484170E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2035595E-06 (-0.2724921E-05) number of electron 320.0000037 magnetization augmentation part 24.2891576 magnetization free energy = -0.496619707926E+03 energy without entropy= -0.496561785937E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2592 2 -41.2592 3 -44.5095 4 -44.5095 5 -99.2810 6 -96.3546 7 -99.2810 8 -96.3544 9 -79.0392 10 -76.1779 11 -79.0392 12 -76.1781 13 -79.1198 14 -76.0075 15 -79.1198 16 -76.0072 17 -78.6474 18 -76.3541 19 -78.6473 20 -76.3539 21 -78.9019 22 -76.3550 23 -78.9019 24 -76.3549 25 -78.1278 26 -76.8102 27 -78.1278 28 -76.8102 29 -78.1037 30 -76.6647 31 -78.1037 32 -76.6647 33 -77.4725 34 -77.3982 35 -77.4725 36 -77.3982 37 -80.0412 38 -81.8349 39 -80.0413 40 -81.8349 41 -80.0211 42 -80.9417 43 -80.0211 44 -80.9417 45 -81.6663 46 -79.6240 47 -81.6663 48 -79.6240 49 -42.0389 50 -39.9177 51 -42.0389 52 -39.9178 53 -41.8376 54 -40.0305 55 -41.8376 56 -40.0304 57 -41.7326 58 -39.9168 59 -41.7326 60 -39.9168 61 -41.9186 62 -40.0150 63 -41.9186 64 -40.0148 65 -41.5716 66 -40.2552 67 -41.5715 68 -40.2552 69 -40.3280 70 -41.3718 71 -40.3280 72 -41.3719 73 -42.9896 74 -45.4119 75 -42.9896 76 -45.4119 77 -42.8151 78 -45.4611 79 -42.8151 80 -45.4611 81 -42.7767 82 -44.8802 83 -42.7767 84 -44.8802 85 -43.9233 86 -43.9061 87 -43.9233 88 -43.9061 89 -45.3592 90 -42.9493 91 -45.3592 92 -42.9493 93 -45.3475 94 -42.7176 95 -45.3475 96 -42.7176 E-fermi : -2.2987 XC(G=0): -4.4184 alpha+bet : -3.1374 Fermi energy: -2.2987014972 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6874 2.00000 2 -27.6746 2.00000 3 -26.4858 2.00000 4 -26.4603 2.00000 5 -26.2520 2.00000 6 -26.2316 2.00000 7 -25.5226 2.00000 8 -25.5187 2.00000 9 -24.8420 2.00000 10 -24.8293 2.00000 11 -24.7371 2.00000 12 -24.6789 2.00000 13 -24.5299 2.00000 14 -24.5290 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2.00000 65 -10.7580 2.00000 66 -10.7223 2.00000 67 -10.6579 2.00000 68 -10.4968 2.00000 69 -10.3538 2.00000 70 -10.2190 2.00000 71 -10.1828 2.00000 72 -10.0177 2.00000 73 -9.9709 2.00000 74 -9.9596 2.00000 75 -9.8987 2.00000 76 -9.8721 2.00000 77 -9.8019 2.00000 78 -9.6555 2.00000 79 -9.5983 2.00000 80 -9.5495 2.00000 81 -9.4959 2.00000 82 -9.3226 2.00000 83 -9.2590 2.00000 84 -9.1566 2.00000 85 -9.0735 2.00000 86 -8.8615 2.00000 87 -8.8024 2.00000 88 -8.7749 2.00000 89 -8.3580 2.00000 90 -8.3039 2.00000 91 -8.3032 2.00000 92 -8.1862 2.00000 93 -8.1054 2.00000 94 -8.0861 2.00000 95 -7.9795 2.00000 96 -7.9075 2.00000 97 -7.9014 2.00000 98 -7.7713 2.00000 99 -7.7212 2.00000 100 -7.6820 2.00000 101 -7.5540 2.00000 102 -7.5441 2.00000 103 -7.4400 2.00000 104 -7.3776 2.00000 105 -7.3447 2.00000 106 -7.3379 2.00000 107 -7.2917 2.00000 108 -7.2886 2.00000 109 -7.2603 2.00000 110 -7.1598 2.00000 111 -7.1583 2.00000 112 -7.0321 2.00000 113 -6.9999 2.00000 114 -6.9858 2.00000 115 -6.9165 2.00000 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-.235E+02 0.394E+02 -.111E+01 0.191E+02 -.589E+01 0.108E+00 0.452E+01 -.768E-04 0.191E-04 -.589E-02 ----------------------------------------------------------------------------------------------- 0.643E+00 -.735E+02 -.480E+02 -.497E-12 0.331E-12 0.194E-11 -.643E+00 0.735E+02 0.495E+02 0.729E-02 -.129E-01 -.152E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.01148 -0.03199 15.17977 -0.047252 0.016047 0.034500 3.59375 4.91830 15.17977 -0.047252 0.016047 0.034500 6.77496 8.94351 21.10532 -0.015780 0.089328 -0.032648 3.16973 3.99322 21.10532 -0.015780 0.089328 -0.032648 3.21535 8.15025 18.35827 0.122293 0.051630 -0.042459 3.99231 1.79935 12.41255 -0.022365 0.047006 0.064661 6.82059 3.19995 18.35827 0.122293 0.051630 -0.042459 0.38708 6.74964 12.41255 -0.022365 0.047006 0.064661 0.68255 2.20770 18.72226 0.137413 -0.004438 -0.122331 6.55230 7.76322 12.15454 0.033425 -0.022222 0.005339 4.28779 7.15799 18.72226 0.137413 -0.004438 -0.122331 2.94706 2.81292 12.15454 0.033425 -0.022222 0.005339 3.18246 9.18434 19.46268 -0.056722 0.080408 0.051033 4.04719 0.78349 11.36929 -0.063770 -0.051964 0.075251 6.78769 4.23404 19.46268 -0.056722 0.080408 0.051033 0.44195 5.73379 11.36929 -0.063770 -0.051964 0.075251 3.53783 8.77616 17.06865 -0.084558 -0.067293 0.140887 3.69240 1.14767 13.78486 0.029032 0.029806 -0.168766 7.14306 3.82586 17.06865 -0.084558 -0.067293 0.140887 0.08717 6.09796 13.78486 0.029032 0.029806 -0.168766 1.90776 7.45786 18.32684 -0.078182 -0.096379 -0.067598 5.32531 2.46917 12.56867 0.163742 0.086515 -0.045544 5.51299 2.50757 18.32684 -0.078182 -0.096379 -0.067598 1.72007 7.41946 12.56867 0.163742 0.086515 -0.045544 1.52501 0.67864 16.40269 -0.155535 0.113544 0.060669 5.56173 9.16533 14.19214 -0.139404 0.053205 -0.040477 5.13024 5.62893 16.40269 -0.155535 0.113544 0.060669 1.95649 4.21503 14.19214 -0.139404 0.053205 -0.040477 2.43141 4.95386 17.06243 0.089233 0.162351 -0.068782 4.92247 4.85121 13.68916 0.124586 -0.025960 -0.189539 6.03664 0.00356 17.06243 0.089233 0.162351 -0.068782 1.31723 9.80151 13.68916 0.124586 -0.025960 -0.189539 0.26093 7.85764 15.82290 0.076568 -0.057356 -0.005999 6.60497 1.94248 14.86303 -0.071262 0.044903 -0.169001 3.86616 2.90734 15.82290 0.076568 -0.057356 -0.005999 2.99974 6.89278 14.86303 -0.071262 0.044903 -0.169001 1.06190 0.33721 20.49354 -0.043029 0.112068 0.083261 1.06721 7.65516 22.05356 -0.073767 0.106310 -0.067809 4.66714 5.28750 20.49354 -0.043029 0.112068 0.083261 4.67245 2.70486 22.05356 -0.073767 0.106310 -0.067809 1.65862 5.20907 20.61144 -0.127034 -0.038070 -0.033115 1.82935 2.55895 22.07885 0.150659 -0.083968 -0.147940 5.26386 0.25877 20.61144 -0.127034 -0.038070 -0.033115 5.43458 7.50925 22.07885 0.150659 -0.083968 -0.147940 3.18304 5.15137 23.01082 0.022514 -0.002752 -0.045818 3.19017 2.76289 19.53712 0.101854 -0.009695 -0.195945 6.78828 0.20108 23.01082 0.022514 -0.002752 -0.045818 6.79541 7.71319 19.53712 0.101854 -0.009695 -0.195945 1.37348 1.23542 17.19227 0.027970 -0.101985 -0.109473 5.79240 8.64103 13.36963 0.061380 -0.051259 0.057369 4.97872 6.18571 17.19227 0.027970 -0.101985 -0.109473 2.18716 3.69074 13.36963 0.061380 -0.051259 0.057369 2.33261 0.14331 16.53717 0.084204 0.017827 0.040898 4.85519 9.82472 13.92932 0.022076 -0.004351 0.128256 5.93785 5.09361 16.53717 0.084204 0.017827 0.040898 1.24996 4.87443 13.92932 0.022076 -0.004351 0.128256 1.59288 4.50987 16.80676 -0.054403 -0.030632 0.104030 5.76219 5.38441 13.63625 0.002989 0.087528 0.257121 5.19811 9.46017 16.80676 -0.054403 -0.030632 0.104030 2.15696 0.43411 13.63625 0.002989 0.087528 0.257121 2.16774 5.83508 17.40908 -0.003738 -0.158996 -0.058800 5.05000 4.10339 13.04932 -0.124155 -0.043705 0.112197 5.77297 0.88479 17.40908 -0.003738 -0.158996 -0.058800 1.44476 9.05368 13.04932 -0.124155 -0.043705 0.112197 1.03261 7.65075 16.38083 0.007267 0.073481 -0.224091 6.26254 2.18278 13.94359 -0.135466 -0.170500 0.180145 4.63784 2.70046 16.38083 0.007267 0.073481 -0.224091 2.65731 7.13307 13.94359 -0.135466 -0.170500 0.180145 0.27658 7.19469 15.06008 -0.139447 -0.019494 0.064395 7.01534 2.74373 15.23226 0.185720 -0.085955 -0.097809 3.88182 2.24440 15.06008 -0.139447 -0.019494 0.064395 3.41011 7.69402 15.23226 0.185720 -0.085955 -0.097809 0.74803 0.98658 19.78148 -0.061055 0.023981 -0.003523 0.65025 7.09999 22.74542 -0.060855 0.019272 0.016609 4.35327 5.93687 19.78148 -0.061055 0.023981 -0.003523 4.25549 2.14969 22.74542 -0.060855 0.019272 0.016609 1.88986 9.81584 20.06978 -0.013037 -0.040455 0.024621 1.89380 8.00778 22.44166 0.080862 0.037216 0.010928 5.49509 4.86554 20.06978 -0.013037 -0.040455 0.024621 5.49904 3.05749 22.44166 0.080862 0.037216 0.010928 0.90439 4.93327 19.99140 0.032454 -0.165579 0.190623 1.00558 2.92411 22.45368 -0.007402 -0.002794 -0.039489 4.50963 -0.01703 19.99140 0.032454 -0.165579 0.190623 4.61082 7.87440 22.45368 -0.007402 -0.002794 -0.039489 1.52976 6.15393 20.80849 0.083229 0.104348 -0.030218 1.55345 1.78320 21.50430 0.067226 -0.003724 0.040367 5.13500 1.20363 20.80849 0.083229 0.104348 -0.030218 5.15869 6.73350 21.50430 0.067226 -0.003724 0.040367 2.38918 5.18330 23.58421 0.065891 -0.058832 0.023126 2.37185 2.67507 18.98505 -0.097420 0.014838 0.086822 5.99441 0.23301 23.58421 0.065891 -0.058832 0.023126 5.97708 7.62536 18.98505 -0.097420 0.014838 0.086822 0.35650 0.21433 23.60517 -0.083766 -0.002836 -0.018155 0.37405 7.70254 18.92192 -0.013184 0.029583 0.172219 3.96174 5.16463 23.60517 -0.083766 -0.002836 -0.018155 3.97928 2.75225 18.92192 -0.013184 0.029583 0.172219 ----------------------------------------------------------------------------------- total drift: 0.008051 -0.000812 0.000529 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.5827397736 eV energy without entropy= -501.5248177849 energy(sigma->0) = -501.55377878 d Force = 0.4847700E-02[ 0.830E-04, 0.961E-02] d Energy = 0.4927028E-02-0.793E-04 d Force =-0.1897984E+02[-0.190E+02,-0.190E+02] d Ewald =-0.1897982E+02-0.148E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2443713E-01 (-0.6250585E+00) number of electron 320.0000039 magnetization augmentation part 24.3323765 magnetization free energy = -0.496644144853E+03 energy without entropy= -0.496594111979E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.2395695E+00 (-0.2005603E-01) number of electron 320.0000039 magnetization augmentation part 24.0943229 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1907 0.1907 free energy = -0.496883714323E+03 energy without entropy= -0.496823763165E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2313738E+00 (-0.1537618E-01) number of electron 320.0000039 magnetization augmentation part 24.3002279 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6347 1.0989 0.1705 free energy = -0.496652340543E+03 energy without entropy= -0.496595965854E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.5761998E-02 (-0.2825261E-02) number of electron 320.0000039 magnetization augmentation part 24.2634838 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4868 1.1488 0.1859 0.1257 free energy = -0.496658102540E+03 energy without entropy= -0.496599378114E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) :-0.1264149E-04 (-0.1585661E-01) number of electron 320.0000039 magnetization augmentation part 24.2779479 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6569 1.6301 0.7709 0.1662 0.0605 free energy = -0.496658115182E+03 energy without entropy= -0.496601797143E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) :-0.3548943E-02 (-0.1578787E-02) number of electron 320.0000039 magnetization augmentation part 24.3696363 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7728 2.3181 0.8941 0.4299 0.1615 0.0605 free energy = -0.496661664125E+03 energy without entropy= -0.496624849818E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.5970176E-02 (-0.2883078E-03) number of electron 320.0000039 magnetization augmentation part 24.2431278 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7388 2.2848 0.8787 0.6042 0.4440 0.1608 0.0604 free energy = -0.496655693949E+03 energy without entropy= -0.496591400879E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.6293810E-03 (-0.1238406E-03) number of electron 320.0000039 magnetization augmentation part 24.3394713 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7500 2.4526 0.8711 0.8711 0.5516 0.2825 0.1602 0.0604 free energy = -0.496655064568E+03 energy without entropy= -0.496608022906E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2332280E-02 (-0.1725903E-04) number of electron 320.0000039 magnetization augmentation part 24.3126226 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8455 2.5674 1.1859 1.1859 0.6685 0.6216 0.3138 0.1603 0.0604 free energy = -0.496652732287E+03 energy without entropy= -0.496598643622E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.3216408E-03 (-0.4961613E-05) number of electron 320.0000039 magnetization augmentation part 24.3009273 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9207 2.6327 1.6312 1.3172 0.7871 0.7871 0.5985 0.3119 0.1603 0.0604 free energy = -0.496652410647E+03 energy without entropy= -0.496595828216E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.1294987E-04 (-0.2113707E-05) number of electron 320.0000039 magnetization augmentation part 24.3009273 magnetization free energy = -0.496652397697E+03 energy without entropy= -0.496594364529E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2760 2 -41.2760 3 -44.4916 4 -44.4916 5 -99.2787 6 -96.3430 7 -99.2787 8 -96.3431 9 -79.0459 10 -76.1678 11 -79.0459 12 -76.1677 13 -79.1111 14 -75.9929 15 -79.1111 16 -75.9930 17 -78.6757 18 -76.3614 19 -78.6757 20 -76.3615 21 -78.8761 22 -76.3458 23 -78.8761 24 -76.3458 25 -78.1420 26 -76.8351 27 -78.1421 28 -76.8351 29 -78.1080 30 -76.6850 31 -78.1080 32 -76.6850 33 -77.4760 34 -77.4221 35 -77.4760 36 -77.4221 37 -80.0213 38 -81.8108 39 -80.0213 40 -81.8108 41 -80.0156 42 -80.9330 43 -80.0156 44 -80.9330 45 -81.6527 46 -79.6235 47 -81.6527 48 -79.6235 49 -42.0836 50 -39.9114 51 -42.0836 52 -39.9115 53 -41.8107 54 -40.0910 55 -41.8107 56 -40.0910 57 -41.7133 58 -39.9406 59 -41.7133 60 -39.9406 61 -41.9383 62 -40.0494 63 -41.9383 64 -40.0494 65 -41.5938 66 -40.3080 67 -41.5938 68 -40.3080 69 -40.3238 70 -41.3902 71 -40.3238 72 -41.3902 73 -42.9565 74 -45.3604 75 -42.9566 76 -45.3604 77 -42.7794 78 -45.4180 79 -42.7793 80 -45.4180 81 -42.7759 82 -44.8528 83 -42.7759 84 -44.8528 85 -43.9206 86 -43.8948 87 -43.9206 88 -43.8948 89 -45.3444 90 -42.9478 91 -45.3444 92 -42.9478 93 -45.3350 94 -42.7400 95 -45.3350 96 -42.7400 E-fermi : -2.2905 XC(G=0): -4.4272 alpha+bet : -3.1374 Fermi energy: -2.2904714266 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6981 2.00000 2 -27.6856 2.00000 3 -26.4441 2.00000 4 -26.4152 2.00000 5 -26.2371 2.00000 6 -26.2134 2.00000 7 -25.5065 2.00000 8 -25.5026 2.00000 9 -24.8814 2.00000 10 -24.8688 2.00000 11 -24.7263 2.00000 12 -24.6735 2.00000 13 -24.5137 2.00000 14 -24.5084 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-.231E+02 0.398E+02 -.117E+01 0.187E+02 -.595E+01 0.118E+00 0.457E+01 -.138E-03 0.544E-04 -.203E-01 ----------------------------------------------------------------------------------------------- -.189E+01 -.734E+02 -.449E+02 -.178E-12 -.339E-12 0.974E-11 0.187E+01 0.735E+02 0.499E+02 0.200E-01 -.541E-01 -.500E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.01355 -0.03416 15.17812 -0.039790 0.026080 0.046177 3.59169 4.91614 15.17812 -0.039790 0.026080 0.046177 6.77426 8.94373 21.10228 -0.003488 0.103150 -0.013208 3.16902 3.99343 21.10228 -0.003488 0.103150 -0.013208 3.21658 8.15108 18.36093 -0.042321 -0.031623 0.164428 3.99382 1.80069 12.41559 -0.014860 0.105889 0.069530 6.82182 3.20079 18.36093 -0.042321 -0.031623 0.164428 0.38859 6.75098 12.41559 -0.014860 0.105889 0.069530 0.68457 2.21021 18.72362 0.173689 -0.019823 -0.102934 6.55575 7.76377 12.15818 -0.056552 0.069961 -0.005351 4.28981 7.16051 18.72362 0.173689 -0.019823 -0.102934 2.95052 2.81347 12.15818 -0.056552 0.069961 -0.005351 3.18050 9.18562 19.46709 -0.042897 0.043864 0.023169 4.04716 0.78599 11.37624 -0.059796 -0.194538 -0.078652 6.78573 4.23532 19.46709 -0.042897 0.043864 0.023169 0.44192 5.73629 11.37624 -0.059796 -0.194538 -0.078652 3.53597 8.77623 17.07581 -0.025199 0.037073 -0.061450 3.69527 1.15144 13.78471 -0.011403 -0.026841 -0.029508 7.14121 3.82594 17.07581 -0.025199 0.037073 -0.061450 0.09003 6.10174 13.78471 -0.011403 -0.026841 -0.029508 1.90948 7.45499 18.33182 -0.022131 -0.066366 -0.069232 5.32572 2.46891 12.56792 0.244707 0.133209 -0.026890 5.51472 2.50470 18.33182 -0.022131 -0.066366 -0.069232 1.72048 7.41920 12.56792 0.244707 0.133209 -0.026890 1.52075 0.67897 16.40374 0.018222 -0.055656 -0.025633 5.55871 9.16750 14.19337 -0.033301 -0.101003 -0.071176 5.12599 5.62927 16.40374 0.018222 -0.055656 -0.025633 1.95348 4.21721 14.19337 -0.033301 -0.101003 -0.071176 2.43430 4.95632 17.05965 -0.007753 0.014679 -0.121238 4.92365 4.85196 13.68815 0.097383 0.029649 -0.109810 6.03953 0.00602 17.05965 -0.007753 0.014679 -0.121238 1.31841 9.80226 13.68815 0.097383 0.029649 -0.109810 0.25685 7.85350 15.82320 0.006411 -0.011144 -0.056785 6.59602 1.94213 14.86282 0.011927 0.020473 -0.018174 3.86208 2.90320 15.82320 0.006411 -0.011144 -0.056785 2.99078 6.89243 14.86282 0.011927 0.020473 -0.018174 1.05910 0.33910 20.49370 0.001450 0.133934 0.014742 1.06590 7.66097 22.05330 -0.042112 0.065664 0.047738 4.66433 5.28939 20.49370 0.001450 0.133934 0.014742 4.67114 2.71068 22.05330 -0.042112 0.065664 0.047738 1.65493 5.20735 20.61504 -0.099439 -0.036175 -0.008594 1.83402 2.55630 22.07590 0.090947 -0.034278 -0.103783 5.26016 0.25705 20.61504 -0.099439 -0.036175 -0.008594 5.43925 7.50660 22.07590 0.090947 -0.034278 -0.103783 3.18297 5.15279 23.01054 0.009672 0.000023 -0.018705 3.19103 2.76405 19.53599 0.017570 -0.016861 -0.149112 6.78821 0.20250 23.01054 0.009672 0.000023 -0.018705 6.79626 7.71435 19.53599 0.017570 -0.016861 -0.149112 1.37297 1.23506 17.19123 0.006438 -0.033536 -0.011187 5.79063 8.63926 13.37100 0.047668 -0.011287 0.105765 4.97821 6.18535 17.19123 0.006438 -0.033536 -0.011187 2.18540 3.68897 13.37100 0.047668 -0.011287 0.105765 2.33440 0.14517 16.53502 -0.061472 0.112841 0.020233 4.85458 9.82379 13.93030 -0.064940 0.084175 0.089796 5.93963 5.09547 16.53502 -0.061472 0.112841 0.020233 1.24935 4.87349 13.93030 -0.064940 0.084175 0.089796 1.59470 4.50581 16.80865 0.050799 0.036557 0.133024 5.76488 5.38261 13.64065 0.011262 0.094924 0.239531 5.19994 9.45611 16.80865 0.050799 0.036557 0.133024 2.15965 0.43232 13.64065 0.011262 0.094924 0.239531 2.16831 5.83442 17.40734 -0.027189 -0.081159 -0.030687 5.05112 4.10439 13.05106 -0.107592 -0.099365 0.052954 5.77354 0.88413 17.40734 -0.027189 -0.081159 -0.030687 1.44588 9.05468 13.05106 -0.107592 -0.099365 0.052954 1.03641 7.65372 16.36946 0.076041 0.044376 -0.173942 6.25829 2.17684 13.94438 -0.182034 -0.121349 0.050768 4.64165 2.70342 16.36946 0.076041 0.044376 -0.173942 2.65306 7.12714 13.94438 -0.182034 -0.121349 0.050768 0.27153 7.19413 15.05669 -0.132656 -0.029430 0.068432 7.02383 2.73967 15.22134 0.173290 -0.103323 -0.113855 3.87677 2.24383 15.05669 -0.132656 -0.029430 0.068432 3.41859 7.68996 15.22134 0.173290 -0.103323 -0.113855 0.74875 0.99064 19.77941 -0.053489 -0.011408 0.039418 0.64542 7.10438 22.74567 0.001259 0.087135 -0.066638 4.35399 5.94093 19.77941 -0.053489 -0.011408 0.039418 4.25066 2.15409 22.74567 0.001259 0.087135 -0.066638 1.88978 9.81733 20.07065 -0.058467 -0.028724 0.045815 1.89707 8.00861 22.44137 -0.004654 0.001300 -0.021610 5.49501 4.86704 20.07065 -0.058467 -0.028724 0.045815 5.50230 3.05832 22.44137 -0.004654 0.001300 -0.021610 0.90088 4.92928 19.99727 -0.001535 -0.173631 0.162504 1.00909 2.92347 22.45070 0.055135 -0.039950 -0.072360 4.50611 -0.02102 19.99727 -0.001535 -0.173631 0.162504 4.61432 7.87376 22.45070 0.055135 -0.039950 -0.072360 1.53013 6.15471 20.80074 0.087194 0.115229 -0.025349 1.55842 1.78066 21.50128 0.050160 -0.015087 0.036027 5.13537 1.20441 20.80074 0.087194 0.115229 -0.025349 5.16365 6.73095 21.50128 0.050160 -0.015087 0.036027 2.38991 5.17929 23.58589 0.073092 -0.056715 0.007857 2.37208 2.67438 18.98496 -0.094357 0.015544 0.087731 5.99515 0.22900 23.58589 0.073092 -0.056715 0.007857 5.97732 7.62468 18.98496 -0.094357 0.015544 0.087731 0.35632 0.21392 23.60528 -0.082403 -0.004994 -0.027981 0.37276 7.70262 18.92245 0.067511 0.028535 0.108205 3.96156 5.16422 23.60528 -0.082403 -0.004994 -0.027981 3.97799 2.75232 18.92245 0.067511 0.028535 0.108205 ----------------------------------------------------------------------------------- total drift: -0.002199 0.000980 0.010885 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.6183375408 eV energy without entropy= -501.5603043734 energy(sigma->0) = -501.58932096 d Force = 0.3550785E-01[ 0.266E-01, 0.444E-01] d Energy = 0.3559777E-01-0.899E-04 d Force =-0.3547947E+02[-0.354E+02,-0.355E+02] d Ewald =-0.3547948E+02 0.180E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.035598 1 .order -0.035508 -0.044393 -0.026623 (g-gl).g = 0.112E+00 g.g = 0.113E+00 gl.gl = 0.207E+00 g(Force) = 0.113E+00 g(Stress)= 0.000E+00 ortho = 0.544E-03 gamma = 0.54231 trial = 0.39093 opt step = 0.97662 (harmonic = 0.97662) maximal distance =0.02119558 next E = -501.638190 (d E = -0.05545) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3414343E-02 (-0.1403945E+01) number of electron 320.0000041 magnetization augmentation part 24.3613253 magnetization free energy = -0.496648996303E+03 energy without entropy= -0.496603530719E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.4426702E+00 (-0.4319260E-01) number of electron 320.0000042 magnetization augmentation part 23.8948249 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1355 0.1355 free energy = -0.497091666463E+03 energy without entropy= -0.497033240889E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.4214657E+00 (-0.4062551E-01) number of electron 320.0000041 magnetization augmentation part 24.3605344 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5856 1.0627 0.1085 free energy = -0.496670200798E+03 energy without entropy= -0.496627265406E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.7410462E-02 (-0.2684786E-02) number of electron 320.0000041 magnetization augmentation part 24.2228052 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7908 0.1054 1.4890 0.7779 free energy = -0.496677611260E+03 energy without entropy= -0.496612077957E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.6027424E-02 (-0.2957087E-02) number of electron 320.0000041 magnetization augmentation part 24.3975122 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8415 1.9470 0.8939 0.1049 0.4201 free energy = -0.496683638685E+03 energy without entropy= -0.496653597939E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1362411E-02 (-0.6233226E-02) number of electron 320.0000041 magnetization augmentation part 24.3465366 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7596 2.1836 0.9276 0.4805 0.1044 0.1018 free energy = -0.496682276274E+03 energy without entropy= -0.496640303302E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.1320560E-01 (-0.2790974E-02) number of electron 320.0000041 magnetization augmentation part 24.3412216 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8103 2.4447 0.8187 0.8187 0.5792 0.1050 0.0952 free energy = -0.496669070676E+03 energy without entropy= -0.496619205478E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1282521E-02 (-0.1356552E-03) number of electron 320.0000041 magnetization augmentation part 24.3045884 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8217 2.5279 0.8864 0.8864 0.7005 0.5504 0.1050 0.0950 free energy = -0.496667788154E+03 energy without entropy= -0.496609657202E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4536945E-04 (-0.2242123E-04) number of electron 320.0000041 magnetization augmentation part 24.3045884 magnetization free energy = -0.496667833524E+03 energy without entropy= -0.496612287231E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3034 2 -41.3034 3 -44.4637 4 -44.4637 5 -99.2758 6 -96.3272 7 -99.2758 8 -96.3274 9 -79.0566 10 -76.1576 11 -79.0566 12 -76.1565 13 -79.0982 14 -75.9751 15 -79.0982 16 -75.9770 17 -78.7199 18 -76.3756 19 -78.7199 20 -76.3749 21 -78.8387 22 -76.3334 23 -78.8387 24 -76.3338 25 -78.1650 26 -76.8759 27 -78.1650 28 -76.8760 29 -78.1165 30 -76.7199 31 -78.1166 32 -76.7199 33 -77.4832 34 -77.4598 35 -77.4833 36 -77.4597 37 -79.9906 38 -81.7723 39 -79.9906 40 -81.7723 41 -80.0059 42 -80.9176 43 -80.0059 44 -80.9176 45 -81.6292 46 -79.6234 47 -81.6292 48 -79.6234 49 -42.1512 50 -39.9069 51 -42.1512 52 -39.9072 53 -41.7749 54 -40.1852 55 -41.7749 56 -40.1854 57 -41.6879 58 -39.9800 59 -41.6879 60 -39.9800 61 -41.9693 62 -40.1063 63 -41.9693 64 -40.1062 65 -41.6238 66 -40.3901 67 -41.6239 68 -40.3898 69 -40.3193 70 -41.4103 71 -40.3196 72 -41.4103 73 -42.9070 74 -45.2819 75 -42.9070 76 -45.2819 77 -42.7266 78 -45.3492 79 -42.7266 80 -45.3492 81 -42.7742 82 -44.8107 83 -42.7742 84 -44.8107 85 -43.9119 86 -43.8753 87 -43.9119 88 -43.8753 89 -45.3179 90 -42.9469 91 -45.3179 92 -42.9469 93 -45.3125 94 -42.7753 95 -45.3125 96 -42.7753 E-fermi : -2.2802 XC(G=0): -4.4314 alpha+bet : -3.1374 Fermi energy: -2.2802259494 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7172 2.00000 2 -27.7049 2.00000 3 -26.3810 2.00000 4 -26.3456 2.00000 5 -26.2108 2.00000 6 -26.1807 2.00000 7 -25.4804 2.00000 8 -25.4765 2.00000 9 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-------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77968.75202 77924.97124-84297.04655 -256.86262 1026.24476 418.30270 Hartree 82855.31690 83101.21114-77043.57081 -150.34985 493.42595 222.88564 E(xc) -1468.55547 -1470.79877 -1471.24782 -0.69881 3.00450 0.90611 Local ************************157059.06572 386.83522 -1382.30631 -586.01089 n-local -845.03664 -845.24009 -849.12737 0.59333 5.04450 0.57509 augment 206.92661 214.88087 215.10383 1.23297 -9.14689 -3.66846 Kinetic 6059.74617 6170.64166 6177.32005 19.03341 -135.46683 -51.34071 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70107 -6.96087 -5.97926 0.01899 0.29969 0.02048 ------------------------------------------------------------------------------------- Total 3.71086 2.09159 -2.74357 -0.19738 1.09937 1.66997 in kB 3.20322 1.80546 -2.36825 -0.17038 0.94898 1.44152 external pressure = 0.88 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors 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0.743E+02 0.369E+01 0.234E+03 -.659E+01 -.116E+00 -.477E+01 -.649E-02 -.146E-03 -.486E-03 -.344E+02 0.115E+01 -.226E+02 0.406E+02 -.127E+01 0.179E+02 -.605E+01 0.132E+00 0.464E+01 0.321E-03 -.100E-05 0.542E-01 ----------------------------------------------------------------------------------------------- -.540E+01 -.736E+02 -.653E+02 -.227E-12 0.775E-13 -.678E-11 0.556E+01 0.734E+02 0.509E+02 -.148E+00 0.220E+00 0.143E+02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.01664 -0.03740 15.17566 -0.028615 0.040702 0.062496 3.58859 4.91290 15.17566 -0.028615 0.040702 0.062496 6.77320 8.94405 21.09772 0.013480 0.125032 0.011386 3.16797 3.99375 21.09772 0.013480 0.125032 0.011386 3.21843 8.15233 18.36492 -0.290928 -0.163909 0.491144 3.99608 1.80270 12.42014 -0.003258 0.189450 -0.000137 6.82367 3.20203 18.36492 -0.290928 -0.163909 0.491144 0.39084 6.75299 12.42014 -0.003258 0.189450 -0.000137 0.68760 2.21398 18.72566 0.227275 -0.044043 -0.074126 6.56093 7.76459 12.16363 -0.168968 0.184802 0.005754 4.29284 7.16427 18.72566 0.227275 -0.044043 -0.074126 2.95569 2.81429 12.16363 -0.168968 0.184802 0.005754 3.17756 9.18753 19.47369 -0.021875 -0.011960 -0.021388 4.04711 0.78974 11.38664 -0.060444 -0.368768 -0.244864 6.78280 4.23723 19.47369 -0.021875 -0.011960 -0.021388 0.44187 5.74004 11.38664 -0.060444 -0.368768 -0.244864 3.53319 8.77635 17.08654 0.066902 0.202716 -0.384253 3.69956 1.15709 13.78448 -0.073787 -0.114231 0.186626 7.13842 3.82605 17.08654 0.066902 0.202716 -0.384253 0.09432 6.10739 13.78448 -0.073787 -0.114231 0.186626 1.91207 7.45070 18.33929 0.060034 -0.019863 -0.073801 5.32633 2.46852 12.56679 0.347454 0.199792 0.017550 5.51730 2.50040 18.33929 0.060034 -0.019863 -0.073801 1.72109 7.41881 12.56679 0.347454 0.199792 0.017550 1.51438 0.67948 16.40533 0.279922 -0.308965 -0.163765 5.55420 9.17077 14.19522 0.130566 -0.337466 -0.114234 5.11961 5.62977 16.40533 0.279922 -0.308965 -0.163765 1.94897 4.22047 14.19522 0.130566 -0.337466 -0.114234 2.43864 4.96000 17.05549 -0.155909 -0.212820 -0.196731 4.92541 4.85309 13.68665 0.059651 0.119642 0.011519 6.04387 0.00971 17.05549 -0.155909 -0.212820 -0.196731 1.32018 9.80338 13.68665 0.059651 0.119642 0.011519 0.25074 7.84730 15.82365 -0.081698 0.053951 -0.119032 6.58260 1.94161 14.86251 0.162806 0.018843 0.227094 3.85597 2.89700 15.82365 -0.081698 0.053951 -0.119032 2.97737 6.89191 14.86251 0.162806 0.018843 0.227094 1.05490 0.34193 20.49393 0.070203 0.165326 -0.086848 1.06394 7.66968 22.05291 0.015599 0.001470 0.231501 4.66013 5.29223 20.49393 0.070203 0.165326 -0.086848 4.66917 2.71939 22.05291 0.015599 0.001470 0.231501 1.64939 5.20476 20.62044 -0.055393 -0.018809 0.031094 1.84102 2.55234 22.07148 -0.007827 0.046864 -0.031468 5.25463 0.25447 20.62044 -0.055393 -0.018809 0.031094 5.44625 7.50263 22.07148 -0.007827 0.046864 -0.031468 3.18287 5.15493 23.01011 -0.015252 0.004901 0.032573 3.19231 2.76580 19.53430 -0.113408 -0.027784 -0.075750 6.78810 0.20463 23.01011 -0.015252 0.004901 0.032573 6.79755 7.71609 19.53430 -0.113408 -0.027784 -0.075750 1.37220 1.23452 17.18967 -0.025422 0.072399 0.140491 5.78798 8.63662 13.37305 0.032589 0.047246 0.173656 4.97744 6.18481 17.18967 -0.025422 0.072399 0.140491 2.18275 3.68632 13.37305 0.032589 0.047246 0.173656 2.33707 0.14795 16.53179 -0.277849 0.250451 -0.007363 4.85366 9.82239 13.93176 -0.200274 0.221010 0.030874 5.94231 5.09825 16.53179 -0.277849 0.250451 -0.007363 1.24843 4.87209 13.93176 -0.200274 0.221010 0.030874 1.59744 4.49973 16.81149 0.208374 0.139931 0.174788 5.76892 5.37992 13.64723 0.018439 0.103414 0.214256 5.20268 9.45003 16.81149 0.208374 0.139931 0.174788 2.16368 0.42963 13.64723 0.018439 0.103414 0.214256 2.16917 5.83344 17.40473 -0.063840 0.036604 0.013319 5.05280 4.10589 13.05367 -0.081909 -0.192366 -0.034665 5.77440 0.88314 17.40473 -0.063840 0.036604 0.013319 1.44757 9.05619 13.05367 -0.081909 -0.192366 -0.034665 1.04211 7.65816 16.35241 0.164788 0.007320 -0.112364 6.25192 2.16795 13.94555 -0.255010 -0.048950 -0.152312 4.64734 2.70787 16.35241 0.164788 0.007320 -0.112364 2.64669 7.11825 13.94555 -0.255010 -0.048950 -0.152312 0.26396 7.19329 15.05161 -0.123236 -0.043222 0.075525 7.03654 2.73358 15.20498 0.134359 -0.160300 -0.148587 3.86920 2.24299 15.05161 -0.123236 -0.043222 0.075525 3.43130 7.68388 15.20498 0.134359 -0.160300 -0.148587 0.74984 0.99672 19.77631 -0.043182 -0.064017 0.104108 0.63819 7.11097 22.74604 0.095366 0.198574 -0.203046 4.35507 5.94701 19.77631 -0.043182 -0.064017 0.104108 4.24342 2.16067 22.74604 0.095366 0.198574 -0.203046 1.88966 9.81958 20.07195 -0.126337 -0.011365 0.076527 1.90196 8.00985 22.44094 -0.154883 -0.059461 -0.085013 5.49490 4.86928 20.07195 -0.126337 -0.011365 0.076527 5.50719 3.05956 22.44094 -0.154883 -0.059461 -0.085013 0.89561 4.92330 20.00608 -0.052949 -0.185340 0.121391 1.01433 2.92250 22.44623 0.164188 -0.104294 -0.131480 4.50085 -0.02699 20.00608 -0.052949 -0.185340 0.121391 4.61957 7.87280 22.44623 0.164188 -0.104294 -0.131480 1.53069 6.15588 20.78913 0.094386 0.119010 -0.022325 1.56586 1.77685 21.49676 0.022955 -0.031948 0.028052 5.13592 1.20559 20.78913 0.094386 0.119010 -0.022325 5.17110 6.72715 21.49676 0.022955 -0.031948 0.028052 2.39101 5.17329 23.58840 0.106628 -0.056038 -0.027457 2.37243 2.67336 18.98484 -0.089636 0.016851 0.090295 5.99624 0.22299 23.58840 0.106628 -0.056038 -0.027457 5.97766 7.62365 18.98484 -0.089636 0.016851 0.090295 0.35605 0.21331 23.60545 -0.095371 -0.006952 -0.051540 0.37083 7.70273 18.92324 0.191292 0.026573 0.010528 3.96129 5.16360 23.60545 -0.095371 -0.006952 -0.051540 3.97606 2.75244 18.92324 0.191292 0.026573 0.010528 ----------------------------------------------------------------------------------- total drift: 0.009910 -0.013715 -0.023140 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.6383123258 eV energy without entropy= -501.5827660329 energy(sigma->0) = -501.61053918 d Force = 0.1994291E-01[ 0.141E-06, 0.399E-01] d Energy = 0.1997479E-01-0.319E-04 d Force =-0.5297385E+02[-0.529E+02,-0.531E+02] d Ewald =-0.5297374E+02-0.106E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1590321E-01 (-0.1190150E+00) number of electron 320.0000042 magnetization augmentation part 24.3137329 magnetization free energy = -0.496683691366E+03 energy without entropy= -0.496626794405E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.2951799E-02 (-0.2694023E-02) number of electron 320.0000042 magnetization augmentation part 24.2906710 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2602 0.2602 free energy = -0.496686643165E+03 energy without entropy= -0.496626144131E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3347915E-02 (-0.1663029E-02) number of electron 320.0000042 magnetization augmentation part 24.3593401 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4511 0.8394 0.0627 free energy = -0.496689991080E+03 energy without entropy= -0.496645495697E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.3665436E-02 (-0.1056285E-03) number of electron 320.0000042 magnetization augmentation part 24.3015641 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3456 0.8659 0.1092 0.0616 free energy = -0.496686325644E+03 energy without entropy= -0.496627792984E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.2846465E-03 (-0.1267559E-02) number of electron 320.0000042 magnetization augmentation part 24.3204160 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5267 1.2301 0.7559 0.0641 0.0566 free energy = -0.496686040997E+03 energy without entropy= -0.496630856318E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.3652166E-03 (-0.1411036E-03) number of electron 320.0000042 magnetization augmentation part 24.3119445 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7076 1.9176 0.9619 0.5377 0.0642 0.0565 free energy = -0.496685675781E+03 energy without entropy= -0.496628650347E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4751488E-05 (-0.2252884E-04) number of electron 320.0000042 magnetization augmentation part 24.3119445 magnetization free energy = -0.496685671029E+03 energy without entropy= -0.496628677193E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3042 2 -41.3042 3 -44.4626 4 -44.4626 5 -99.2768 6 -96.3267 7 -99.2768 8 -96.3265 9 -79.0610 10 -76.1558 11 -79.0610 12 -76.1549 13 -79.1074 14 -75.9650 15 -79.1074 16 -75.9665 17 -78.7027 18 -76.3798 19 -78.7028 20 -76.3795 21 -78.8448 22 -76.3316 23 -78.8448 24 -76.3319 25 -78.1657 26 -76.8777 27 -78.1656 28 -76.8778 29 -78.1161 30 -76.7190 31 -78.1161 32 -76.7190 33 -77.4792 34 -77.4597 35 -77.4792 36 -77.4596 37 -79.9909 38 -81.7697 39 -79.9909 40 -81.7697 41 -80.0099 42 -80.9184 43 -80.0099 44 -80.9184 45 -81.6291 46 -79.6253 47 -81.6291 48 -79.6252 49 -42.1472 50 -39.9127 51 -42.1472 52 -39.9127 53 -41.7809 54 -40.1855 55 -41.7809 56 -40.1855 57 -41.6918 58 -39.9834 59 -41.6918 60 -39.9834 61 -41.9689 62 -40.1033 63 -41.9689 64 -40.1034 65 -41.6182 66 -40.3897 67 -41.6182 68 -40.3897 69 -40.3160 70 -41.4124 71 -40.3161 72 -41.4124 73 -42.9065 74 -45.2838 75 -42.9065 76 -45.2838 77 -42.7251 78 -45.3497 79 -42.7251 80 -45.3497 81 -42.7817 82 -44.8122 83 -42.7817 84 -44.8122 85 -43.9110 86 -43.8754 87 -43.9110 88 -43.8754 89 -45.3225 90 -42.9503 91 -45.3225 92 -42.9503 93 -45.3176 94 -42.7840 95 -45.3176 96 -42.7840 E-fermi : -2.2761 XC(G=0): -4.4257 alpha+bet : -3.1374 Fermi energy: -2.2761080632 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7156 2.00000 2 -27.7032 2.00000 3 -26.3804 2.00000 4 -26.3441 2.00000 5 -26.2143 2.00000 6 -26.1834 2.00000 7 -25.4820 2.00000 8 -25.4781 2.00000 9 -24.9452 2.00000 10 -24.9328 2.00000 11 -24.7156 2.00000 12 -24.6696 2.00000 13 -24.4869 2.00000 14 -24.4754 2.00000 15 -24.2590 2.00000 16 -24.2380 2.00000 17 -23.6118 2.00000 18 -23.5676 2.00000 19 -23.5108 2.00000 20 -23.4937 2.00000 21 -23.4218 2.00000 22 -23.3446 2.00000 23 -22.8948 2.00000 24 -22.8411 2.00000 25 -22.7755 2.00000 26 -22.7607 2.00000 27 -22.1903 2.00000 28 -22.1827 2.00000 29 -22.0444 2.00000 30 -22.0383 2.00000 31 -21.5937 2.00000 32 -21.4859 2.00000 33 -21.4061 2.00000 34 -21.3593 2.00000 35 -20.7341 2.00000 36 -20.7196 2.00000 37 -20.6966 2.00000 38 -20.6654 2.00000 39 -20.5876 2.00000 40 -20.4633 2.00000 41 -14.2216 2.00000 42 -14.2122 2.00000 43 -14.0874 2.00000 44 -14.0785 2.00000 45 -13.9948 2.00000 46 -13.7039 2.00000 47 -13.3300 2.00000 48 -13.3175 2.00000 49 -12.7740 2.00000 50 -12.7338 2.00000 51 -12.7005 2.00000 52 -12.5402 2.00000 53 -12.3252 2.00000 54 -12.0398 2.00000 55 -11.6396 2.00000 56 -11.4549 2.00000 57 -11.3165 2.00000 58 -11.2038 2.00000 59 -11.1220 2.00000 60 -11.0174 2.00000 61 -10.9262 2.00000 62 -10.8803 2.00000 63 -10.8569 2.00000 64 -10.7883 2.00000 65 -10.7154 2.00000 66 -10.7146 2.00000 67 -10.6502 2.00000 68 -10.4886 2.00000 69 -10.3389 2.00000 70 -10.1857 2.00000 71 -10.1753 2.00000 72 -10.0164 2.00000 73 -9.9845 2.00000 74 -9.9618 2.00000 75 -9.9348 2.00000 76 -9.9056 2.00000 77 -9.8431 2.00000 78 -9.7194 2.00000 79 -9.5999 2.00000 80 -9.5964 2.00000 81 -9.4931 2.00000 82 -9.3444 2.00000 83 -9.2837 2.00000 84 -9.1558 2.00000 85 -9.0713 2.00000 86 -8.9036 2.00000 87 -8.7594 2.00000 88 -8.7341 2.00000 89 -8.3460 2.00000 90 -8.3252 2.00000 91 -8.2881 2.00000 92 -8.1540 2.00000 93 -8.1176 2.00000 94 -8.1171 2.00000 95 -8.0004 2.00000 96 -7.8882 2.00000 97 -7.8802 2.00000 98 -7.8020 2.00000 99 -7.7183 2.00000 100 -7.6581 2.00000 101 -7.5740 2.00000 102 -7.5406 2.00000 103 -7.4680 2.00000 104 -7.3665 2.00000 105 -7.3460 2.00000 106 -7.3285 2.00000 107 -7.3053 2.00000 108 -7.2894 2.00000 109 -7.2403 2.00000 110 -7.1595 2.00000 111 -7.1555 2.00000 112 -7.0342 2.00000 113 -7.0064 2.00000 114 -6.9909 2.00000 115 -6.9460 2.00000 116 -6.8892 2.00000 117 -6.8503 2.00000 118 -6.7532 2.00000 119 -6.7051 2.00000 120 -6.6491 2.00000 121 -6.5836 2.00000 122 -6.5282 2.00000 123 -6.4969 2.00000 124 -6.4460 2.00000 125 -6.1870 2.00000 126 -6.0791 2.00000 127 -5.4293 2.00000 128 -5.4185 2.00000 129 -5.3302 2.00000 130 -5.3225 2.00000 131 -5.2229 2.00000 132 -5.2164 2.00000 133 -5.1899 2.00000 134 -5.1743 2.00000 135 -5.0788 2.00000 136 -5.0042 2.00000 137 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Kinetic 6057.83030 6170.21975 6178.51735 18.26619 -135.44654 -51.12930 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69461 -6.95973 -5.97231 0.01707 0.30356 0.02081 ------------------------------------------------------------------------------------- Total 3.16925 1.29763 -3.18222 -0.22549 1.34783 1.82783 in kB 2.73570 1.12012 -2.74690 -0.19465 1.16345 1.57779 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) 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----------------------------------------------------------------------------------- -0.01771 -0.03826 15.17511 -0.023554 0.044177 0.062785 3.58753 4.91203 15.17511 -0.023554 0.044177 0.062785 6.77292 8.94459 21.09635 0.019050 0.125490 0.020436 3.16769 3.99429 21.09635 0.019050 0.125490 0.020436 3.21798 8.15214 18.36789 -0.246971 -0.123437 0.379341 3.99677 1.80399 12.42156 0.007878 0.171318 -0.000070 6.82322 3.20184 18.36789 -0.246971 -0.123437 0.379341 0.39153 6.75428 12.42156 0.007878 0.171318 -0.000070 0.68934 2.21499 18.72603 0.215278 -0.043663 -0.056813 6.56194 7.76549 12.16534 -0.192619 0.213379 -0.011982 4.29458 7.16528 18.72603 0.215278 -0.043663 -0.056813 2.95671 2.81520 12.16534 -0.192619 0.213379 -0.011982 3.17657 9.18808 19.47567 -0.023762 -0.021825 -0.004562 4.04688 0.78961 11.38901 -0.055305 -0.381910 -0.281745 6.78181 4.23779 19.47567 -0.023762 -0.021825 -0.004562 0.44165 5.73990 11.38901 -0.055305 -0.381910 -0.281745 3.53256 8.77710 17.08852 0.052190 0.177703 -0.322564 3.70063 1.15844 13.78506 -0.075445 -0.123417 0.220784 7.13780 3.82680 17.08852 0.052190 0.177703 -0.322564 0.09539 6.10874 13.78506 -0.075445 -0.123417 0.220784 1.91308 7.44929 18.34135 0.043196 -0.030068 -0.058008 5.32774 2.46910 12.56651 0.350996 0.200084 0.014879 5.51832 2.49900 18.34135 0.043196 -0.030068 -0.058008 1.72251 7.41939 12.56651 0.350996 0.200084 0.014879 1.51339 0.67855 16.40524 0.244789 -0.268061 -0.143993 5.55326 9.17059 14.19539 0.114942 -0.323320 -0.093194 5.11862 5.62884 16.40524 0.244789 -0.268061 -0.143993 1.94802 4.22030 14.19539 0.114942 -0.323320 -0.093194 2.43943 4.96040 17.05350 -0.136329 -0.193463 -0.176899 4.92617 4.85386 13.68622 0.036819 0.115796 0.030915 6.04467 0.01010 17.05350 -0.136329 -0.193463 -0.176899 1.32094 9.80415 13.68622 0.036819 0.115796 0.030915 0.24855 7.84556 15.82337 -0.073200 0.066966 -0.104771 6.57901 1.94152 14.86322 0.166112 -0.006124 0.228784 3.85378 2.89527 15.82337 -0.073200 0.066966 -0.104771 2.97377 6.89181 14.86322 0.166112 -0.006124 0.228784 1.05384 0.34340 20.49370 0.082477 0.155799 -0.086703 1.06338 7.67240 22.05361 0.019027 0.009140 0.207521 4.65907 5.29369 20.49370 0.082477 0.155799 -0.086703 4.66861 2.72210 22.05361 0.019027 0.009140 0.207521 1.64748 5.20390 20.62223 -0.042327 0.004554 0.046223 1.84316 2.55127 22.07000 0.000600 0.048488 -0.031621 5.25271 0.25360 20.62223 -0.042327 0.004554 0.046223 5.44840 7.50157 22.07000 0.000600 0.048488 -0.031621 3.18278 5.15561 23.01009 -0.017719 0.004492 0.019570 3.19231 2.76624 19.53350 -0.111252 -0.025090 -0.048476 6.78801 0.20531 23.01009 -0.017719 0.004492 0.019570 6.79754 7.71654 19.53350 -0.111252 -0.025090 -0.048476 1.37188 1.23461 17.18968 -0.023417 0.057928 0.115329 5.78728 8.63596 13.37430 0.030910 0.042002 0.153353 4.97711 6.18490 17.18968 -0.023417 0.057928 0.115329 2.18204 3.68567 13.37430 0.030910 0.042002 0.153353 2.33692 0.14970 16.53076 -0.246043 0.225892 -0.002749 4.85267 9.82273 13.93232 -0.192442 0.213152 0.027843 5.94216 5.09999 16.53076 -0.246043 0.225892 -0.002749 1.24744 4.87244 13.93232 -0.192442 0.213152 0.027843 1.59902 4.49834 16.81299 0.179974 0.127084 0.165457 5.77023 5.37945 13.65003 0.027374 0.104168 0.200786 5.20426 9.44863 16.81299 0.179974 0.127084 0.165457 2.16500 0.42915 13.65003 0.027374 0.104168 0.200786 2.16921 5.83326 17.40397 -0.060771 0.029408 0.007599 5.05303 4.10568 13.05436 -0.071920 -0.184655 -0.041467 5.77444 0.88296 17.40397 -0.060771 0.029408 0.007599 1.44780 9.05597 13.05436 -0.071920 -0.184655 -0.041467 1.04446 7.65957 16.34672 0.159126 0.005899 -0.119546 6.24905 2.16502 13.94538 -0.254880 -0.039790 -0.160631 4.64969 2.70928 16.34672 0.159126 0.005899 -0.119546 2.64381 7.11532 13.94538 -0.254880 -0.039790 -0.160631 0.26118 7.19287 15.05030 -0.120878 -0.051789 0.069706 7.04096 2.73113 15.19938 0.141086 -0.143425 -0.142284 3.86641 2.24258 15.05030 -0.120878 -0.051789 0.069706 3.43572 7.68143 15.19938 0.141086 -0.143425 -0.142284 0.75002 0.99838 19.77571 -0.043779 -0.061474 0.100403 0.63627 7.11371 22.74544 0.095985 0.184724 -0.183965 4.35526 5.94867 19.77571 -0.043779 -0.061474 0.100403 4.24151 2.16342 22.74544 0.095985 0.184724 -0.183965 1.88918 9.82023 20.07262 -0.137399 -0.005900 0.079887 1.90293 8.01003 22.44051 -0.148743 -0.057658 -0.073372 5.49442 4.86994 20.07262 -0.137399 -0.005900 0.079887 5.50816 3.05973 22.44051 -0.148743 -0.057658 -0.073372 0.89379 4.92079 20.00924 -0.066726 -0.183192 0.108292 1.01654 2.92184 22.44437 0.151464 -0.101086 -0.124111 4.49902 -0.02950 20.00924 -0.066726 -0.183192 0.108292 4.62178 7.87213 22.44437 0.151464 -0.101086 -0.124111 1.53119 6.15666 20.78545 0.095131 0.097365 -0.026364 1.56825 1.77556 21.49546 0.018138 -0.034151 0.027342 5.13643 1.20637 20.78545 0.095131 0.097365 -0.026364 5.17349 6.72585 21.49546 0.018138 -0.034151 0.027342 2.39172 5.17123 23.58909 0.081882 -0.053054 -0.018032 2.37222 2.67310 18.98512 -0.099142 0.015644 0.075799 5.99696 0.22093 23.58909 0.081882 -0.053054 -0.018032 5.97745 7.62339 18.98512 -0.099142 0.015644 0.075799 0.35563 0.21309 23.60532 -0.071399 -0.008170 -0.040869 0.37090 7.70286 18.92352 0.201598 0.024073 -0.008243 3.96087 5.16339 23.60532 -0.071399 -0.008170 -0.040869 3.97614 2.75256 18.92352 0.201598 0.024073 -0.008243 ----------------------------------------------------------------------------------- total drift: 0.006239 -0.001521 0.003307 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.6580317442 eV energy without entropy= -501.6010379082 energy(sigma->0) = -501.62953483 d Force = 0.1982918E-01[ 0.190E-01, 0.206E-01] d Energy = 0.1971942E-01 0.110E-03 d Force =-0.1103933E+02[-0.110E+02,-0.111E+02] d Ewald =-0.1103934E+02 0.903E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.019719 1 .order -0.019829 -0.020643 -0.019015 (g-gl).g = 0.282E+00 g.g = 0.283E+00 gl.gl = 0.113E+00 g(Force) = 0.283E+00 g(Stress)= 0.000E+00 ortho = 0.241E-06 gamma = 2.49248 trial = 0.07298 opt step = 0.29193 (harmonic = 0.92519) maximal distance =0.01768373 next E = -501.769161 (d E = -0.13085) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2817095E-01 (-0.1066477E+01) number of electron 320.0000037 magnetization augmentation part 24.3453791 magnetization free energy = -0.496713846727E+03 energy without entropy= -0.496662994349E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1862508E+00 (-0.2590964E-01) number of electron 320.0000037 magnetization augmentation part 24.1334644 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1616 0.1616 free energy = -0.496900097524E+03 energy without entropy= -0.496845707745E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1686757E+00 (-0.1599294E-01) number of electron 320.0000037 magnetization augmentation part 24.3411949 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5096 0.8852 0.1339 free energy = -0.496731421779E+03 energy without entropy= -0.496679841395E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2394767E-02 (-0.1276549E-02) number of electron 320.0000037 magnetization augmentation part 24.2670208 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6083 0.1264 1.0071 0.6915 free energy = -0.496733816546E+03 energy without entropy= -0.496669801754E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) :-0.6651040E-02 (-0.3988682E-02) number of electron 320.0000037 magnetization augmentation part 24.3590362 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5401 1.1372 0.7812 0.1346 0.1072 free energy = -0.496740467586E+03 energy without entropy= -0.496698508484E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) : 0.3485884E-02 (-0.6126835E-02) number of electron 320.0000037 magnetization augmentation part 24.3762157 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7193 2.0536 0.8601 0.4713 0.1246 0.0869 free energy = -0.496736981702E+03 energy without entropy= -0.496697243458E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.6112319E-02 (-0.5844106E-03) number of electron 320.0000037 magnetization augmentation part 24.2940531 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7831 2.2733 0.9558 0.7870 0.4717 0.1244 0.0865 free energy = -0.496730869383E+03 energy without entropy= -0.496670231791E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.3196600E-03 (-0.8595166E-04) number of electron 320.0000037 magnetization augmentation part 24.3417581 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7750 2.4112 0.8771 0.8771 0.6067 0.4419 0.1244 0.0865 free energy = -0.496731189043E+03 energy without entropy= -0.496680147366E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.8184005E-03 (-0.1169196E-04) number of electron 320.0000037 magnetization augmentation part 24.3130788 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8647 2.3710 1.2989 1.2989 0.8126 0.5252 0.3998 0.1244 0.0865 free energy = -0.496730370642E+03 energy without entropy= -0.496672826277E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3890086E-04 (-0.5777193E-05) number of electron 320.0000037 magnetization augmentation part 24.3130788 magnetization free energy = -0.496730409543E+03 energy without entropy= -0.496672467456E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3050 2 -41.3050 3 -44.4613 4 -44.4613 5 -99.2787 6 -96.3208 7 -99.2787 8 -96.3202 9 -79.0762 10 -76.1457 11 -79.0762 12 -76.1463 13 -79.1386 14 -75.9441 15 -79.1386 16 -75.9430 17 -78.6488 18 -76.3920 19 -78.6488 20 -76.3918 21 -78.8635 22 -76.3290 23 -78.8635 24 -76.3275 25 -78.1662 26 -76.8871 27 -78.1662 28 -76.8871 29 -78.1152 30 -76.7196 31 -78.1152 32 -76.7195 33 -77.4669 34 -77.4610 35 -77.4670 36 -77.4609 37 -79.9949 38 -81.7604 39 -79.9949 40 -81.7604 41 -80.0248 42 -80.9222 43 -80.0248 44 -80.9222 45 -81.6269 46 -79.6329 47 -81.6269 48 -79.6329 49 -42.1277 50 -39.9356 51 -42.1277 52 -39.9356 53 -41.7999 54 -40.1850 55 -41.7999 56 -40.1850 57 -41.7059 58 -39.9990 59 -41.7059 60 -39.9990 61 -41.9634 62 -40.1014 63 -41.9634 64 -40.1012 65 -41.5933 66 -40.3870 67 -41.5933 68 -40.3868 69 -40.3045 70 -41.4134 71 -40.3047 72 -41.4134 73 -42.9079 74 -45.2890 75 -42.9078 76 -45.2890 77 -42.7248 78 -45.3459 79 -42.7248 80 -45.3459 81 -42.8083 82 -44.8190 83 -42.8083 84 -44.8190 85 -43.9095 86 -43.8753 87 -43.9095 88 -43.8753 89 -45.3309 90 -42.9658 91 -45.3309 92 -42.9658 93 -45.3283 94 -42.8114 95 -45.3283 96 -42.8114 E-fermi : -2.2666 XC(G=0): -4.4242 alpha+bet : -3.1374 Fermi energy: -2.2666094283 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7113 2.00000 2 -27.6986 2.00000 3 -26.3767 2.00000 4 -26.3380 2.00000 5 -26.2215 2.00000 6 -26.1880 2.00000 7 -25.4881 2.00000 8 -25.4842 2.00000 9 -24.9513 2.00000 10 -24.9387 2.00000 11 -24.7298 2.00000 12 -24.6817 2.00000 13 -24.4942 2.00000 14 -24.4793 2.00000 15 -24.2748 2.00000 16 -24.2554 2.00000 17 -23.5695 2.00000 18 -23.5648 2.00000 19 -23.5272 2.00000 20 -23.4663 2.00000 21 -23.4541 2.00000 22 -23.3698 2.00000 23 -22.8961 2.00000 24 -22.8406 2.00000 25 -22.7796 2.00000 26 -22.7657 2.00000 27 -22.1883 2.00000 28 -22.1794 2.00000 29 -22.0440 2.00000 30 -22.0370 2.00000 31 -21.6042 2.00000 32 -21.4948 2.00000 33 -21.4099 2.00000 34 -21.3605 2.00000 35 -20.7219 2.00000 36 -20.7157 2.00000 37 -20.6871 2.00000 38 -20.6682 2.00000 39 -20.6023 2.00000 40 -20.4824 2.00000 41 -14.2310 2.00000 42 -14.2268 2.00000 43 -14.0840 2.00000 44 -14.0783 2.00000 45 -14.0078 2.00000 46 -13.7202 2.00000 47 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------------------------------------------------------------------------------------- Total 3.18341 0.55253 -3.19697 -0.26353 1.54125 2.19873 in kB 2.74793 0.47695 -2.75963 -0.22748 1.33041 1.89795 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 ----------------------------------------------------------------------------------------------- -.167E+01 -.447E+01 0.147E+03 0.173E+01 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-.678E+02 -.340E+01 -.230E+03 0.744E+02 0.350E+01 0.234E+03 -.661E+01 -.897E-01 -.480E+01 0.598E-02 0.194E-04 0.240E-02 -.348E+02 0.116E+01 -.223E+02 0.412E+02 -.131E+01 0.176E+02 -.613E+01 0.142E+00 0.466E+01 -.495E-03 0.785E-04 -.441E-01 -.678E+02 -.340E+01 -.230E+03 0.744E+02 0.350E+01 0.234E+03 -.661E+01 -.897E-01 -.480E+01 0.598E-02 0.424E-04 0.240E-02 -.348E+02 0.116E+01 -.223E+02 0.412E+02 -.131E+01 0.176E+02 -.613E+01 0.142E+00 0.466E+01 -.519E-03 0.212E-03 -.435E-01 ----------------------------------------------------------------------------------------------- -.125E+02 -.718E+02 -.385E+02 0.448E-12 0.595E-12 0.237E-11 0.125E+02 0.719E+02 0.497E+02 -.247E-02 -.112E+00 -.112E+02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.02089 -0.04085 15.17347 -0.007913 0.054094 0.064774 3.58434 4.90944 15.17347 -0.007913 0.054094 0.064774 6.77208 8.94621 21.09222 0.035228 0.127955 0.043755 3.16684 3.99591 21.09222 0.035228 0.127955 0.043755 3.21663 8.15157 18.37679 -0.115104 -0.004146 0.046202 3.99884 1.80786 12.42580 0.050735 0.102824 -0.089139 6.82186 3.20127 18.37679 -0.115104 -0.004146 0.046202 0.39360 6.75816 12.42580 0.050735 0.102824 -0.089139 0.69456 2.21803 18.72715 0.179803 -0.040541 0.000686 6.56498 7.76821 12.17048 -0.237197 0.273021 -0.039192 4.29980 7.16833 18.72715 0.179803 -0.040541 0.000686 2.95974 2.81791 12.17048 -0.237197 0.273021 -0.039192 3.17361 9.18974 19.48160 -0.030410 -0.057108 0.042975 4.04620 0.78920 11.39612 -0.049078 -0.371560 -0.311848 6.77884 4.23944 19.48160 -0.030410 -0.057108 0.042975 0.44096 5.73950 11.39612 -0.049078 -0.371560 -0.311848 3.53068 8.77935 17.09446 0.014022 0.113321 -0.159523 3.70385 1.16250 13.78682 -0.082436 -0.153218 0.326624 7.13591 3.82905 17.09446 0.014022 0.113321 -0.159523 0.09861 6.11280 13.78682 -0.082436 -0.153218 0.326624 1.91613 7.44508 18.34753 -0.007671 -0.061342 -0.005009 5.33198 2.47085 12.56564 0.336971 0.194192 0.024712 5.52136 2.49478 18.34753 -0.007671 -0.061342 -0.005009 1.72675 7.42114 12.56564 0.336971 0.194192 0.024712 1.51040 0.67576 16.40499 0.146589 -0.156092 -0.089151 5.55043 9.17007 14.19590 0.072078 -0.287066 -0.038674 5.11564 5.62605 16.40499 0.146589 -0.156092 -0.089151 1.94520 4.21977 14.19590 0.072078 -0.287066 -0.038674 2.44183 4.96158 17.04754 -0.087470 -0.140759 -0.122218 4.92845 4.85617 13.68495 -0.028962 0.108827 0.087903 6.04706 0.01128 17.04754 -0.087470 -0.140759 -0.122218 1.32321 9.80646 13.68495 -0.028962 0.108827 0.087903 0.24199 7.84035 15.82254 -0.031533 0.104200 -0.047879 6.56823 1.94123 14.86533 0.193249 -0.043244 0.251628 3.84723 2.89006 15.82254 -0.031533 0.104200 -0.047879 2.96299 6.89152 14.86533 0.193249 -0.043244 0.251628 1.05067 0.34778 20.49299 0.123660 0.123394 -0.087346 1.06171 7.68053 22.05569 0.035271 0.030306 0.152950 4.65590 5.29808 20.49299 0.123660 0.123394 -0.087346 4.66695 2.73023 22.05569 0.035271 0.030306 0.152950 1.64173 5.20129 20.62758 -0.003976 0.087783 0.097179 1.84960 2.54807 22.06555 0.009893 0.065474 -0.023349 5.24697 0.25100 20.62758 -0.003976 0.087783 0.097179 5.45483 7.49837 22.06555 0.009893 0.065474 -0.023349 3.18252 5.15764 23.01004 -0.030490 0.005057 -0.011504 3.19231 2.76757 19.53113 -0.108043 -0.015327 0.035393 6.78776 0.20735 23.01004 -0.030490 0.005057 -0.011504 6.79754 7.71787 19.53113 -0.108043 -0.015327 0.035393 1.37089 1.23487 17.18971 -0.018133 0.015113 0.040972 5.78516 8.63400 13.37805 0.030883 0.025377 0.091684 4.97613 6.18516 17.18971 -0.018133 0.015113 0.040972 2.17992 3.68370 13.37805 0.030883 0.025377 0.091684 2.33648 0.15494 16.52768 -0.153220 0.155223 0.011477 4.84970 9.82376 13.93402 -0.168230 0.189210 0.021206 5.94172 5.10523 16.52768 -0.153220 0.155223 0.011477 1.24447 4.87347 13.93402 -0.168230 0.189210 0.021206 1.60378 4.49415 16.81748 0.099057 0.090799 0.140525 5.77419 5.37803 13.65844 0.048875 0.104070 0.163151 5.20901 9.44445 16.81748 0.099057 0.090799 0.140525 2.16895 0.42774 13.65844 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5.49297 4.87191 20.07464 -0.171630 0.011421 0.089718 5.51108 3.06026 22.43920 -0.156891 -0.062711 -0.056130 0.88832 4.91327 20.01872 -0.109002 -0.176396 0.071013 1.02316 2.91984 22.43882 0.135413 -0.103229 -0.115596 4.49356 -0.03703 20.01872 -0.109002 -0.176396 0.071013 4.62840 7.87013 22.43882 0.135413 -0.103229 -0.115596 1.53271 6.15901 20.77439 0.096937 0.021604 -0.039701 1.57543 1.77167 21.49154 0.003151 -0.040137 0.024206 5.13794 1.20871 20.77439 0.096937 0.021604 -0.039701 5.18066 6.72196 21.49154 0.003151 -0.040137 0.024206 2.39387 5.16504 23.59114 0.034922 -0.047915 -0.003626 2.37159 2.67232 18.98596 -0.128136 0.012297 0.032995 5.99910 0.21474 23.59114 0.034922 -0.047915 -0.003626 5.97683 7.62261 18.98596 -0.128136 0.012297 0.032995 0.35437 0.21244 23.60493 -0.017432 -0.010363 -0.019206 0.37113 7.70324 18.92437 0.234368 0.016779 -0.065228 3.95961 5.16274 23.60493 -0.017432 -0.010363 -0.019206 3.97636 2.75295 18.92437 0.234368 0.016779 -0.065228 ----------------------------------------------------------------------------------- total drift: 0.002377 0.005587 0.004347 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.7084852409 eV energy without entropy= -501.6505431536 energy(sigma->0) = -501.67951420 d Force = 0.5008130E-01[ 0.431E-01, 0.570E-01] d Energy = 0.5045350E-01-0.372E-03 d Force =-0.3278201E+02[-0.325E+02,-0.330E+02] d Ewald =-0.3278213E+02 0.125E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2037308E-01 (-0.4271475E+01) number of electron 320.0000010 magnetization augmentation part 24.3715170 magnetization free energy = -0.496709997563E+03 energy without entropy= -0.496665152371E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4309232E+00 (-0.1006545E+00) number of electron 320.0000010 magnetization augmentation part 23.9815148 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1559 0.1559 free energy = -0.497140920714E+03 energy without entropy= -0.497070994569E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3514157E+00 (-0.1396154E+00) number of electron 320.0000010 magnetization augmentation part 24.4006292 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4944 0.8723 0.1164 free energy = -0.496789505063E+03 energy without entropy= -0.496755403074E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1398985E-01 (-0.8891362E-02) number of electron 320.0000010 magnetization augmentation part 24.2255603 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3933 0.9059 0.1726 0.1015 free energy = -0.496803494918E+03 energy without entropy= -0.496749972657E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.6663300E-02 (-0.3641276E-01) number of electron 320.0000010 magnetization augmentation part 24.2355102 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4950 1.0196 0.7890 0.1109 0.0605 free energy = -0.496810158218E+03 energy without entropy= -0.496762629574E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.1306246E-01 (-0.1193566E-01) number of electron 320.0000011 magnetization augmentation part 24.4124586 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6990 1.9316 0.9404 0.4536 0.1089 0.0606 free energy = -0.496797095753E+03 energy without entropy= -0.496770684690E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1594061E-01 (-0.9265860E-03) number of electron 320.0000010 magnetization augmentation part 24.3687380 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7878 2.3884 0.8291 0.8291 0.5103 0.1091 0.0606 free energy = -0.496781155146E+03 energy without entropy= -0.496738002437E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.3011870E-02 (-0.2119715E-03) number of electron 320.0000010 magnetization augmentation part 24.3061454 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7758 2.3649 0.8282 0.8282 0.7176 0.5218 0.1091 0.0606 free energy = -0.496778143276E+03 energy without entropy= -0.496718968368E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1519559E-03 (-0.5045570E-04) number of electron 320.0000010 magnetization augmentation part 24.3335175 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8294 2.3835 1.0066 1.0066 0.7733 0.7733 0.5220 0.1091 0.0606 free energy = -0.496777991320E+03 energy without entropy= -0.496724106509E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1065185E-03 (-0.7500236E-05) number of electron 320.0000010 magnetization augmentation part 24.3093907 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9134 2.4163 1.2372 1.2372 1.0571 1.0571 0.5231 0.5231 0.1091 0.0606 free energy = -0.496778097839E+03 energy without entropy= -0.496719240250E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.2468903E-03 (-0.7845888E-05) number of electron 320.0000010 magnetization augmentation part 24.3222185 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9565 2.5876 1.8762 1.0074 1.0074 1.0583 0.8012 0.5286 0.5286 0.1091 0.0606 free energy = -0.496777850948E+03 energy without entropy= -0.496721412413E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1089695E-04 (-0.3461250E-05) number of electron 320.0000010 magnetization augmentation part 24.3222185 magnetization free energy = -0.496777861845E+03 energy without entropy= -0.496721186000E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3086 2 -41.3086 3 -44.4579 4 -44.4578 5 -99.2851 6 -96.3164 7 -99.2850 8 -96.3164 9 -79.1063 10 -76.1432 11 -79.1064 12 -76.1433 13 -79.2021 14 -75.9024 15 -79.2021 16 -75.9022 17 -78.5441 18 -76.4259 19 -78.5441 20 -76.4259 21 -78.9041 22 -76.3252 23 -78.9041 24 -76.3245 25 -78.1680 26 -76.9087 27 -78.1680 28 -76.9087 29 -78.1143 30 -76.7249 31 -78.1143 32 -76.7248 33 -77.4409 34 -77.4621 35 -77.4409 36 -77.4621 37 -80.0016 38 -81.7388 39 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-2.2850 1.66457 161 -2.2647 1.30168 162 -1.3742 0.00000 163 -1.1039 0.00000 164 -0.2887 0.00000 165 0.1308 0.00000 166 0.6695 0.00000 167 0.8942 0.00000 168 0.9943 0.00000 169 1.2866 0.00000 170 1.3904 0.00000 171 1.4804 0.00000 172 2.0212 0.00000 173 2.0339 0.00000 174 2.3100 0.00000 175 2.3676 0.00000 176 2.5874 0.00000 177 2.5992 0.00000 178 2.6723 0.00000 179 3.0351 0.00000 180 3.0616 0.00000 181 3.2345 0.00000 182 3.2375 0.00000 183 3.3182 0.00000 184 3.4956 0.00000 185 3.5776 0.00000 186 3.6614 0.00000 187 3.6799 0.00000 188 3.6923 0.00000 189 3.8481 0.00000 190 3.8773 0.00000 191 3.9999 0.00000 192 4.0190 0.00000 193 4.0422 0.00000 194 4.1483 0.00000 195 4.2844 0.00000 196 4.3096 0.00000 197 4.3334 0.00000 198 4.4159 0.00000 199 4.4345 0.00000 200 4.5029 0.00000 201 4.5679 0.00000 202 4.5687 0.00000 203 4.7042 0.00000 204 4.9256 0.00000 205 4.9548 0.00000 206 5.0159 0.00000 207 5.0180 0.00000 208 5.0250 0.00000 209 5.1297 0.00000 210 5.1937 0.00000 211 5.2444 0.00000 212 5.3064 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-------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78128.11718 78026.11033-84449.67838 -229.78611 1020.20682 410.14929 Hartree 82953.03532 83189.36677-77137.82023 -146.23936 492.26195 223.24330 E(xc) -1468.71778 -1471.16526 -1471.77681 -0.58677 2.95321 0.84944 Local ************************157293.63745 363.86262 -1377.59311 -580.79632 n-local -844.61329 -844.89473 -850.44076 0.60432 5.21874 0.55436 augment 205.94234 214.95625 215.85366 0.69491 -8.94077 -3.42948 Kinetic 6046.84581 6171.80519 6191.62996 11.22217 -133.04375 -47.93603 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.62802 -6.94797 -5.91709 -0.00325 0.33460 0.01887 ------------------------------------------------------------------------------------- Total 4.89767 0.64014 -1.77356 -0.23147 1.39769 2.65343 in kB 4.22768 0.55257 -1.53094 -0.19980 1.20649 2.29045 external pressure = 1.08 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors 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0.747E+02 0.321E+01 0.235E+03 -.666E+01 -.487E-01 -.484E+01 0.224E-02 -.294E-04 0.915E-03 -.356E+02 0.119E+01 -.220E+02 0.421E+02 -.137E+01 0.171E+02 -.624E+01 0.158E+00 0.469E+01 -.875E-04 0.690E-04 -.180E-01 ----------------------------------------------------------------------------------------------- -.227E+02 -.695E+02 -.440E+02 0.142E-13 0.235E-12 0.689E-12 0.227E+02 0.696E+02 0.487E+02 0.585E-01 -.417E-01 -.466E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.02727 -0.04603 15.17020 0.023291 0.072848 0.067212 3.57797 4.90426 15.17020 0.023291 0.072848 0.067212 6.77039 8.94945 21.08397 0.065807 0.134422 0.082720 3.16516 3.99915 21.08397 0.065807 0.134422 0.082720 3.21392 8.15043 18.39460 0.151397 0.228631 -0.599762 4.00297 1.81561 12.43428 0.132035 -0.046801 -0.370572 6.81916 3.20014 18.39460 0.151397 0.228631 -0.599762 0.39774 6.76590 12.43428 0.132035 -0.046801 -0.370572 0.70501 2.22412 18.72939 0.101850 -0.034323 0.113447 6.57106 7.77364 12.18076 -0.290634 0.355459 -0.055599 4.31024 7.17441 18.72939 0.101850 -0.034323 0.113447 2.96582 2.82335 12.18076 -0.290634 0.355459 -0.055599 3.16767 9.19305 19.49345 -0.044445 -0.125040 0.137606 4.04483 0.78840 11.41034 -0.039610 -0.284162 -0.280423 6.77291 4.24276 19.49345 -0.044445 -0.125040 0.137606 0.43960 5.73869 11.41034 -0.039610 -0.284162 -0.280423 3.52691 8.78385 17.10633 -0.060699 -0.014116 0.157675 3.71028 1.17062 13.79033 -0.098872 -0.214784 0.533493 7.13214 3.83355 17.10633 -0.060699 -0.014116 0.157675 0.10504 6.12091 13.79033 -0.098872 -0.214784 0.533493 1.92221 7.43665 18.35989 -0.113228 -0.124869 0.097947 5.34046 2.47434 12.56391 0.273814 0.173420 0.061513 5.52745 2.48636 18.35989 -0.113228 -0.124869 0.097947 1.73523 7.42464 12.56391 0.273814 0.173420 0.061513 1.50444 0.67017 16.40448 -0.044742 0.063176 0.021214 5.54478 9.16902 14.19693 -0.017965 -0.211718 0.071297 5.10968 5.62047 16.40448 -0.044742 0.063176 0.021214 1.93955 4.21873 14.19693 -0.017965 -0.211718 0.071297 2.44661 4.96395 17.03563 -0.006514 -0.038811 -0.013779 4.93300 4.86079 13.68239 -0.147569 0.105903 0.196465 6.05185 0.01365 17.03563 -0.006514 -0.038811 -0.013779 1.32777 9.81109 13.68239 -0.147569 0.105903 0.196465 0.22888 7.82994 15.82087 0.119744 0.168712 0.092854 6.54666 1.94065 14.86955 0.323819 -0.003526 0.325955 3.83411 2.87964 15.82087 0.119744 0.168712 0.092854 2.94143 6.89095 14.86955 0.323819 -0.003526 0.325955 1.04432 0.35656 20.49159 0.204782 0.057790 -0.086031 1.05838 7.69679 22.05986 0.090416 0.074967 0.066826 4.64955 5.30685 20.49159 0.204782 0.057790 -0.086031 4.66361 2.74650 22.05986 0.090416 0.074967 0.066826 1.63024 5.19609 20.63830 0.076956 0.298142 0.199132 1.86247 2.54168 22.05665 0.022569 0.102453 -0.000278 5.23548 0.24579 20.63830 0.076956 0.298142 0.199132 5.46771 7.49197 22.05665 0.022569 0.102453 -0.000278 3.18200 5.16172 23.00993 -0.068692 0.009469 -0.056720 3.19230 2.77024 19.52638 -0.102139 0.004638 0.204400 6.78724 0.21143 23.00993 -0.068692 0.009469 -0.056720 6.79753 7.72053 19.52638 -0.102139 0.004638 0.204400 1.36893 1.23539 17.18977 -0.009995 -0.070018 -0.104799 5.78091 8.63007 13.38554 0.037795 -0.010211 -0.035782 4.97416 6.18568 17.18977 -0.009995 -0.070018 -0.104799 2.17568 3.67977 13.38554 0.037795 -0.010211 -0.035782 2.33559 0.16541 16.52151 0.030822 0.021310 0.037066 4.84376 9.82582 13.93740 -0.118614 0.140121 0.008587 5.94083 5.11571 16.52151 0.030822 0.021310 0.037066 1.23853 4.87553 13.93740 -0.118614 0.140121 0.008587 1.61328 4.48578 16.82647 -0.048803 0.021889 0.098043 5.78209 5.37520 13.67524 0.078776 0.095232 0.090748 5.21852 9.43608 16.82647 -0.048803 0.021889 0.098043 2.17686 0.42491 13.67524 0.078776 0.095232 0.090748 2.16959 5.83166 17.39712 -0.032124 -0.035081 -0.046852 5.05514 4.10378 13.06056 0.021414 -0.151999 -0.086841 5.77482 0.88136 17.39712 -0.032124 -0.035081 -0.046852 1.44991 9.05407 13.06056 0.021414 -0.151999 -0.086841 1.06561 7.67223 16.29550 -0.002595 0.011039 -0.235800 6.22316 2.13862 13.94385 -0.263693 0.039975 -0.233778 4.67084 2.72193 16.29550 -0.002595 0.011039 -0.235800 2.61793 7.08892 13.94385 -0.263693 0.039975 -0.233778 0.23612 7.18915 15.03849 -0.103677 -0.122220 0.030383 7.08075 2.70905 15.14895 0.078513 -0.184119 -0.156032 3.84135 2.23885 15.03849 -0.103677 -0.122220 0.030383 3.47551 7.65934 15.14895 0.078513 -0.184119 -0.156032 0.75169 1.01334 19.77034 -0.046283 -0.035758 0.069859 0.61907 7.13842 22.74003 0.111517 0.122718 -0.087134 4.35692 5.96364 19.77034 -0.046283 -0.035758 0.069859 4.22430 2.18812 22.74003 0.111517 0.122718 -0.087134 1.88485 9.82614 20.07868 -0.240338 0.046528 0.107776 1.91169 8.01161 22.43660 -0.209284 -0.087975 -0.044804 5.49009 4.87584 20.07868 -0.240338 0.046528 0.107776 5.51692 3.06132 22.43660 -0.209284 -0.087975 -0.044804 0.87739 4.89821 20.03769 -0.191114 -0.160261 -0.001324 1.03641 2.91584 22.42770 0.123382 -0.118093 -0.111657 4.48262 -0.05208 20.03769 -0.191114 -0.160261 -0.001324 4.64165 7.86614 22.42770 0.123382 -0.118093 -0.111657 1.53574 6.16370 20.75229 0.099683 -0.175560 -0.068784 1.58978 1.76390 21.48371 -0.028780 -0.050986 0.015821 5.14097 1.21341 20.75229 0.099683 -0.175560 -0.068784 5.19502 6.71419 21.48371 -0.028780 -0.050986 0.015821 2.39816 5.15266 23.59524 -0.026675 -0.041907 0.006146 2.37035 2.67076 18.98763 -0.186495 0.005330 -0.051262 6.00339 0.20237 23.59524 -0.026675 -0.041907 0.006146 5.97558 7.62106 18.98763 -0.186495 0.005330 -0.051262 0.35186 0.21115 23.60415 0.073730 -0.013561 0.012790 0.37157 7.70401 18.92606 0.301465 0.001729 -0.178963 3.95709 5.16145 23.60415 0.073730 -0.013561 0.012790 3.97681 2.75372 18.92606 0.301465 0.001729 -0.178963 ----------------------------------------------------------------------------------- total drift: 0.003651 -0.001166 0.004378 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.7675160754 eV energy without entropy= -501.7108402304 energy(sigma->0) = -501.73917815 d Force = 0.5790578E-01[ 0.296E-01, 0.862E-01] d Energy = 0.5903083E-01-0.113E-02 d Force =-0.6405270E+02[-0.630E+02,-0.651E+02] d Ewald =-0.6405119E+02-0.151E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3875433E+00 (-0.1712296E+02) number of electron 320.0000033 magnetization augmentation part 24.3991698 magnetization free energy = -0.496390307603E+03 energy without entropy= -0.496357902458E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1237365E+01 (-0.4114540E+00) number of electron 320.0000031 magnetization augmentation part 23.8675493 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2140 0.2140 free energy = -0.497627672593E+03 energy without entropy= -0.497583179121E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.8750408E+00 (-0.1393731E+00) number of electron 320.0000033 magnetization augmentation part 24.4401930 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5206 0.8884 0.1529 free energy = -0.496752631824E+03 energy without entropy= -0.496731421011E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.6953202E-01 (-0.1072176E-01) number of electron 320.0000033 magnetization augmentation part 24.3227094 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7195 0.1521 1.0510 0.9554 free energy = -0.496683099801E+03 energy without entropy= -0.496628344399E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) :-0.1108861E+00 (-0.7393258E-01) number of electron 320.0000032 magnetization augmentation part 24.1868780 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6568 1.3861 0.9438 0.1487 0.1487 free energy = -0.496793985932E+03 energy without entropy= -0.496759125643E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.9899529E-01 (-0.3026570E-01) number of electron 320.0000033 magnetization augmentation part 24.4001752 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7848 2.1290 0.9345 0.5701 0.1453 0.1453 free energy = -0.496694990646E+03 energy without entropy= -0.496668525140E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1177507E-01 (-0.3003218E-02) number of electron 320.0000032 magnetization augmentation part 24.2562119 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8399 2.2669 0.9783 0.9783 0.5287 0.1435 0.1435 free energy = -0.496683215576E+03 energy without entropy= -0.496619669452E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1408067E-02 (-0.5741219E-02) number of electron 320.0000033 magnetization augmentation part 24.3466057 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8201 2.2674 0.9687 0.9687 0.6248 0.6248 0.1432 0.1432 free energy = -0.496681807509E+03 energy without entropy= -0.496635601175E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.8683243E-03 (-0.3630978E-02) number of electron 320.0000033 magnetization augmentation part 24.3566997 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8565 2.4245 1.1488 1.1488 0.7976 0.5229 0.5229 0.1432 0.1432 free energy = -0.496680939184E+03 energy without entropy= -0.496636432417E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3685029E-02 (-0.9481106E-03) number of electron 320.0000032 magnetization augmentation part 24.2491147 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8614 2.3742 1.4440 1.4440 0.8648 0.5411 0.5411 0.1432 0.1432 0.2573 free energy = -0.496684624214E+03 energy without entropy= -0.496619688721E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.4714493E-02 (-0.6532350E-04) number of electron 320.0000032 magnetization augmentation part 24.2843044 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9065 2.5079 2.0949 1.1763 0.7552 0.7237 0.7237 0.1432 0.1432 0.3983 0.3983 free energy = -0.496679909720E+03 energy without entropy= -0.496618295577E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1108252E-02 (-0.1978379E-04) number of electron 320.0000033 magnetization augmentation part 24.3011124 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9097 2.5881 1.6978 1.1971 1.0517 1.0517 0.7589 0.5236 0.5236 0.1432 0.1432 0.3281 free energy = -0.496678801468E+03 energy without entropy= -0.496619875545E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.4670994E-03 (-0.5387474E-05) number of electron 320.0000033 magnetization augmentation part 24.3178292 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9524 2.5943 1.6659 1.4319 1.4319 0.9059 0.9059 0.8289 0.1432 0.1432 0.5223 0.5223 0.3334 free energy = -0.496678334368E+03 energy without entropy= -0.496622731750E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1425195E-04 (-0.2145921E-04) number of electron 320.0000033 magnetization augmentation part 24.3178292 magnetization free energy = -0.496678348620E+03 energy without entropy= -0.496623932415E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3185 2 -41.3184 3 -44.4496 4 -44.4496 5 -99.3046 6 -96.3095 7 -99.3046 8 -96.3086 9 -79.1648 10 -76.1374 11 -79.1647 12 -76.1386 13 -79.3317 14 -75.8187 15 -79.3317 16 -75.8171 17 -78.3464 18 -76.4949 19 -78.3464 20 -76.4945 21 -78.9957 22 -76.3221 23 -78.9957 24 -76.3207 25 -78.1720 26 -76.9532 27 -78.1720 28 -76.9533 29 -78.1132 30 -76.7377 31 -78.1132 32 -76.7376 33 -77.3791 34 -77.4562 35 -77.3793 36 -77.4560 37 -80.0124 38 -81.6930 39 -80.0124 40 -81.6930 41 -80.0934 42 -80.9365 43 -80.0934 44 -80.9365 45 -81.5971 46 -79.6800 47 -81.5971 48 -79.6800 49 -42.0132 50 -40.0924 51 -42.0132 52 -40.0924 53 -41.9149 54 -40.1936 55 -41.9148 56 -40.1936 57 -41.7694 58 -40.0865 59 -41.7694 60 -40.0866 61 -41.9300 62 -40.0993 63 -41.9300 64 -40.0992 65 -41.2965 66 -40.3600 67 -41.2967 68 -40.3599 69 -40.2375 70 -41.1769 71 -40.2376 72 -41.1767 73 -42.9108 74 -45.2988 75 -42.9108 76 -45.2988 77 -42.7222 78 -45.2887 79 -42.7222 80 -45.2887 81 -42.9570 82 -44.8502 83 -42.9569 84 -44.8502 85 -43.8081 86 -43.8698 87 -43.8081 88 -43.8698 89 -45.3468 90 -43.0593 91 -45.3468 92 -43.0593 93 -45.3779 94 -42.9876 95 -45.3779 96 -42.9877 E-fermi : -2.2196 XC(G=0): -4.4213 alpha+bet : -3.1374 Fermi energy: -2.2195569745 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7119 2.00000 2 -27.6977 2.00000 3 -26.3456 2.00000 4 -26.2959 2.00000 5 -26.2250 2.00000 6 -26.1806 2.00000 7 -25.5158 2.00000 8 -25.5115 2.00000 9 -25.0155 2.00000 10 -25.0023 2.00000 11 -24.7853 2.00000 12 -24.7175 2.00000 13 -24.5183 2.00000 14 -24.4936 2.00000 15 -24.3744 2.00000 16 -24.3616 2.00000 17 -23.7056 2.00000 18 -23.6734 2.00000 19 -23.6522 2.00000 20 -23.5023 2.00000 21 -23.2723 2.00000 22 -23.1867 2.00000 23 -22.8693 2.00000 24 -22.8064 2.00000 25 -22.7966 2.00000 26 -22.7828 2.00000 27 -22.1111 2.00000 28 -22.0928 2.00000 29 -21.9484 2.00000 30 -21.9382 2.00000 31 -21.6821 2.00000 32 -21.5569 2.00000 33 -21.4334 2.00000 34 -21.3671 2.00000 35 -20.8233 2.00000 36 -20.7268 2.00000 37 -20.7191 2.00000 38 -20.6343 2.00000 39 -20.5679 2.00000 40 -20.5588 2.00000 41 -14.2959 2.00000 42 -14.2785 2.00000 43 -14.1131 2.00000 44 -14.0363 2.00000 45 -14.0142 2.00000 46 -13.8291 2.00000 47 -13.3889 2.00000 48 -13.3772 2.00000 49 -12.8986 2.00000 50 -12.8599 2.00000 51 -12.8189 2.00000 52 -12.7266 2.00000 53 -12.4523 2.00000 54 -12.0687 2.00000 55 -11.6612 2.00000 56 -11.3921 2.00000 57 -11.2820 2.00000 58 -11.2220 2.00000 59 -11.1029 2.00000 60 -11.0329 2.00000 61 -10.9343 2.00000 62 -10.9009 2.00000 63 -10.8522 2.00000 64 -10.7798 2.00000 65 -10.6972 2.00000 66 -10.6579 2.00000 67 -10.6339 2.00000 68 -10.4117 2.00000 69 -10.2997 2.00000 70 -10.1819 2.00000 71 -10.1541 2.00000 72 -10.0286 2.00000 73 -10.0087 2.00000 74 -9.9962 2.00000 75 -9.8957 2.00000 76 -9.8745 2.00000 77 -9.8031 2.00000 78 -9.7196 2.00000 79 -9.7012 2.00000 80 -9.6048 2.00000 81 -9.5234 2.00000 82 -9.4388 2.00000 83 -9.2998 2.00000 84 -9.1595 2.00000 85 -9.0637 2.00000 86 -8.9689 2.00000 87 -8.7378 2.00000 88 -8.7263 2.00000 89 -8.3637 2.00000 90 -8.3508 2.00000 91 -8.2277 2.00000 92 -8.1810 2.00000 93 -8.1375 2.00000 94 -8.1222 2.00000 95 -7.9704 2.00000 96 -7.9245 2.00000 97 -7.8775 2.00000 98 -7.8166 2.00000 99 -7.7705 2.00000 100 -7.7054 2.00000 101 -7.6040 2.00000 102 -7.5709 2.00000 103 -7.4626 2.00000 104 -7.4365 2.00000 105 -7.3955 2.00000 106 -7.3855 2.00000 107 -7.3144 2.00000 108 -7.2601 2.00000 109 -7.2591 2.00000 110 -7.1538 2.00000 111 -7.1203 2.00000 112 -7.0600 2.00000 113 -7.0028 2.00000 114 -6.9608 2.00000 115 -6.9463 2.00000 116 -6.9223 2.00000 117 -6.8965 2.00000 118 -6.8030 2.00000 119 -6.6721 2.00000 120 -6.6180 2.00000 121 -6.6156 2.00000 122 -6.5875 2.00000 123 -6.4879 2.00000 124 -6.4261 2.00000 125 -6.1807 2.00000 126 -6.0391 2.00000 127 -5.5776 2.00000 128 -5.5750 2.00000 129 -5.2688 2.00000 130 -5.2288 2.00000 131 -5.1491 2.00000 132 -5.1438 2.00000 133 -5.1082 2.00000 134 -5.0650 2.00000 135 -5.0463 2.00000 136 -5.0380 2.00000 137 -4.9081 2.00000 138 -4.7495 2.00000 139 -4.7466 2.00000 140 -4.7282 2.00000 141 -4.6941 2.00000 142 -4.5614 2.00000 143 -4.3929 2.00000 144 -4.3091 2.00000 145 -4.2511 2.00000 146 -4.2262 2.00000 147 -4.1986 2.00000 148 -4.1800 2.00000 149 -4.1276 2.00000 150 -4.0848 2.00000 151 -4.0329 2.00000 152 -4.0241 2.00000 153 -3.6141 2.00000 154 -3.5906 2.00000 155 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external pressure = 2.07 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 ----------------------------------------------------------------------------------------------- -.438E+01 -.500E+01 0.149E+03 0.419E+01 0.486E+01 -.150E+03 0.259E+00 0.252E+00 0.988E+00 0.137E-02 -.475E-02 0.288E-01 -.437E+01 -.501E+01 0.149E+03 0.419E+01 0.486E+01 -.150E+03 0.259E+00 0.252E+00 0.988E+00 -.115E-02 0.660E-02 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0.192E+00 0.474E+01 0.906E-04 -.561E-04 0.153E-01 -.682E+02 -.267E+01 -.231E+03 0.752E+02 0.262E+01 0.236E+03 -.674E+01 0.363E-01 -.493E+01 -.204E-02 -.268E-04 -.503E-03 -.371E+02 0.126E+01 -.213E+02 0.440E+02 -.150E+01 0.161E+02 -.647E+01 0.192E+00 0.474E+01 0.583E-04 0.108E-03 0.159E-01 ----------------------------------------------------------------------------------------------- -.416E+02 -.634E+02 -.502E+02 -.433E-12 0.112E-12 0.126E-11 0.416E+02 0.633E+02 0.462E+02 -.231E-01 0.596E-01 0.398E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.04001 -0.05640 15.16364 0.084289 0.106386 0.073827 3.56522 4.89390 15.16364 0.084289 0.106386 0.073827 6.76703 8.95593 21.06748 0.124056 0.149068 0.157838 3.16179 4.00563 21.06748 0.124056 0.149068 0.157838 3.20851 8.14815 18.43021 0.699317 0.674586 -1.825088 4.01125 1.83110 12.45123 0.311710 -0.355609 -0.937636 6.81375 3.19786 18.43021 0.699317 0.674586 -1.825088 0.40601 6.78140 12.45123 0.311710 -0.355609 -0.937636 0.72589 2.23629 18.73386 -0.078017 -0.010889 0.328682 6.58321 7.78451 12.20132 -0.412450 0.537726 -0.094227 4.33113 7.18659 18.73386 -0.078017 -0.010889 0.328682 2.97798 2.83422 12.20132 -0.412450 0.537726 -0.094227 3.15581 9.19968 19.51716 -0.078902 -0.263317 0.317648 4.04210 0.78679 11.43878 -0.016898 -0.111570 -0.231884 6.76104 4.24938 19.51716 -0.078902 -0.263317 0.317648 0.43686 5.73708 11.43878 -0.016898 -0.111570 -0.231884 3.51937 8.79284 17.13009 -0.199928 -0.253364 0.740854 3.72315 1.18685 13.79736 -0.135472 -0.351129 0.955461 7.12460 3.84255 17.13009 -0.199928 -0.253364 0.740854 0.11791 6.13715 13.79736 -0.135472 -0.351129 0.955461 1.93438 7.41980 18.38460 -0.331685 -0.262838 0.298131 5.35742 2.48133 12.56046 0.134225 0.128181 0.130893 5.53961 2.46950 18.38460 -0.331685 -0.262838 0.298131 1.75219 7.43162 12.56046 0.134225 0.128181 0.130893 1.49251 0.65900 16.40346 -0.407297 0.475859 0.241203 5.53348 9.16693 14.19898 -0.204330 -0.059417 0.288899 5.09775 5.60929 16.40346 -0.407297 0.475859 0.241203 1.92824 4.21663 14.19898 -0.204330 -0.059417 0.288899 2.45618 4.96869 17.01179 0.083072 0.150012 0.191396 4.94211 4.87004 13.67727 -0.341892 0.125411 0.394238 6.06142 0.01839 17.01179 0.083072 0.150012 0.191396 1.33687 9.82033 13.67727 -0.341892 0.125411 0.394238 0.20265 7.80910 15.81753 0.687030 0.280372 0.437998 6.50354 1.93951 14.87800 0.933446 0.455576 0.505407 3.80789 2.85881 15.81753 0.687030 0.280372 0.437998 2.89831 6.88980 14.87800 0.933446 0.455576 0.505407 1.03163 0.37411 20.48878 0.365426 -0.074838 -0.087260 1.05171 7.72933 22.06819 0.237346 0.175155 -0.079742 4.63686 5.32440 20.48878 0.365426 -0.074838 -0.087260 4.65694 2.77903 22.06819 0.237346 0.175155 -0.079742 1.60727 5.18567 20.65972 0.255504 0.872687 0.369748 1.88822 2.52888 22.03885 0.045494 0.176704 0.046375 5.21250 0.23538 20.65972 0.255504 0.872687 0.369748 5.49346 7.47917 22.03885 0.045494 0.176704 0.046375 3.18097 5.16988 23.00972 -0.177635 0.021520 -0.121751 3.19228 2.77556 19.51687 -0.091666 0.050481 0.535838 6.78621 0.21958 23.00972 -0.177635 0.021520 -0.121751 6.79752 7.72586 19.51687 -0.091666 0.050481 0.535838 1.36499 1.23643 17.18989 -0.002790 -0.240205 -0.386814 5.77243 8.62221 13.40054 0.052190 -0.085937 -0.291757 4.97023 6.18673 17.18989 -0.002790 -0.240205 -0.386814 2.16719 3.67191 13.40054 0.052190 -0.085937 -0.291757 2.33382 0.18636 16.50917 0.389814 -0.217835 0.076124 4.83188 9.82994 13.94416 -0.019956 0.041021 -0.017782 5.93906 5.13666 16.50917 0.389814 -0.217835 0.076124 1.22665 4.87964 13.94416 -0.019956 0.041021 -0.017782 1.63229 4.46904 16.84443 -0.282508 -0.095769 0.038476 5.79790 5.36954 13.70884 0.098790 0.050985 -0.044921 5.23752 9.41934 16.84443 -0.282508 -0.095769 0.038476 2.19266 0.41924 13.70884 0.098790 0.050985 -0.044921 2.17009 5.82952 17.38797 0.014768 -0.127236 -0.127192 5.05795 4.10125 13.06883 0.145309 -0.112176 -0.135379 5.77532 0.87923 17.38797 0.014768 -0.127236 -0.127192 1.45272 9.05154 13.06883 0.145309 -0.112176 -0.135379 1.09380 7.68911 16.22722 -0.516143 0.033567 -0.471053 6.18865 2.10342 13.94180 -0.264151 0.131503 -0.291848 4.69904 2.73881 16.22722 -0.516143 0.033567 -0.471053 2.58342 7.05372 13.94180 -0.264151 0.131503 -0.291848 0.20270 7.18418 15.02275 -0.084414 -0.202857 -0.005998 7.13380 2.67961 15.08171 -0.403360 -0.662693 -0.262519 3.80794 2.23388 15.02275 -0.084414 -0.202857 -0.005998 3.52856 7.62990 15.08171 -0.403360 -0.662693 -0.262519 0.75391 1.03330 19.76318 -0.044486 -0.005284 0.033623 0.59613 7.17135 22.73283 0.135843 0.046955 0.024121 4.35914 5.98359 19.76318 -0.044486 -0.005284 0.033623 4.20137 2.22106 22.73283 0.135843 0.046955 0.024121 1.87908 9.83401 20.08676 -0.380878 0.118096 0.142113 1.92336 8.01373 22.43138 -0.350648 -0.149307 -0.035776 5.48431 4.88372 20.08676 -0.380878 0.118096 0.142113 5.52860 3.06343 22.43138 -0.350648 -0.149307 -0.035776 0.85552 4.86810 20.07563 -0.341233 -0.117041 -0.133360 1.06290 2.90785 22.40547 0.098201 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.6901679030 eV energy without entropy= -501.6357516976 energy(sigma->0) = -501.66295980 d Force =-0.8677753E-01[-0.233E+00, 0.592E-01] d Energy =-0.7734817E-01-0.943E-02 d Force =-0.1222114E+03[-0.118E+03,-0.126E+03] d Ewald =-0.1221628E+03-0.486E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7093701E-01 (-0.1090664E+02) number of electron 320.0000004 magnetization augmentation part 24.2460540 magnetization free energy = -0.496607397358E+03 energy without entropy= -0.496542092653E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.6727197E+00 (-0.3114601E+00) number of electron 320.0000004 magnetization augmentation part 24.5588134 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4025 0.4025 free energy = -0.497280117072E+03 energy without entropy= -0.497280117050E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.4726324E+00 (-0.3494962E-01) number of electron 320.0000004 magnetization augmentation part 24.4152834 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6692 0.6692 0.6692 free energy = -0.496807484685E+03 energy without entropy= -0.496781553868E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.2649778E+00 (-0.2145317E-01) number of electron 320.0000004 magnetization augmentation part 24.0879752 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4915 0.8341 0.4368 0.2035 free energy = -0.497072462490E+03 energy without entropy= -0.497015269640E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1245022E+00 (-0.2464655E-01) number of electron 320.0000004 magnetization augmentation part 24.1481819 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4218 0.9604 0.3293 0.3293 0.0683 free energy = -0.496947960285E+03 energy without entropy= -0.496928223546E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.1653183E+00 (-0.6341573E-02) number of electron 320.0000004 magnetization augmentation part 24.2776121 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6289 1.2025 1.1690 0.3544 0.3544 0.0639 free energy = -0.496782641963E+03 energy without entropy= -0.496719508151E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2019143E-01 (-0.1176567E-02) number of electron 320.0000004 magnetization augmentation part 24.1924838 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7674 1.9811 1.1840 0.6355 0.3699 0.3699 0.0641 free energy = -0.496802833389E+03 energy without entropy= -0.496739246782E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.6347465E-02 (-0.1642387E-01) number of electron 320.0000004 magnetization augmentation part 24.4173518 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7768 2.3585 0.9528 0.9528 0.3871 0.3871 0.3356 0.0641 free energy = -0.496809180854E+03 energy without entropy= -0.496786796294E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1367977E-01 (-0.4360453E-03) number of electron 320.0000004 magnetization augmentation part 24.4053909 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7929 2.3524 0.8886 0.8886 0.8795 0.4830 0.3935 0.3935 0.0641 free energy = -0.496795501084E+03 energy without entropy= -0.496767113882E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1526248E-01 (-0.1930666E-03) number of electron 320.0000004 magnetization augmentation part 24.3360053 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8444 2.3993 1.0730 1.0730 0.8709 0.8709 0.3925 0.3925 0.4637 0.0641 free energy = -0.496780238604E+03 energy without entropy= -0.496727130716E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.3577177E-05 (-0.8206005E-04) number of electron 320.0000004 magnetization augmentation part 24.3360053 magnetization free energy = -0.496780242181E+03 energy without entropy= -0.496725402691E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3118 2 -41.3116 3 -44.4550 4 -44.4550 5 -99.2877 6 -96.3142 7 -99.2876 8 -96.3144 9 -79.1186 10 -76.1445 11 -79.1186 12 -76.1438 13 -79.2286 14 -75.8845 15 -79.2286 16 -75.8854 17 -78.5019 18 -76.4391 19 -78.5018 20 -76.4393 21 -78.9212 22 -76.3265 23 -78.9211 24 -76.3229 25 -78.1683 26 -76.9203 27 -78.1682 28 -76.9201 29 -78.1134 30 -76.7282 31 -78.1135 32 -76.7279 33 -77.4308 34 -77.4611 35 -77.4306 36 -77.4612 37 -80.0057 38 -81.7274 39 -80.0057 40 -81.7274 41 -80.0617 42 -80.9287 43 -80.0617 44 -80.9287 45 -81.6118 46 -79.6556 47 -81.6118 48 -79.6556 49 -42.0733 50 -40.0096 51 -42.0732 52 -40.0092 53 -41.8546 54 -40.1913 55 -41.8545 56 -40.1910 57 -41.7393 58 -40.0460 59 -41.7394 60 -40.0463 61 -41.9460 62 -40.1030 63 -41.9460 64 -40.1030 65 -41.4835 66 -40.3798 67 -41.4833 68 -40.3798 69 -40.2756 70 -41.3519 71 -40.2756 72 -41.3522 73 -42.9114 74 -45.2929 75 -42.9114 76 -45.2929 77 -42.7227 78 -45.3220 79 -42.7227 80 -45.3220 81 -42.8804 82 -44.8299 83 -42.8804 84 -44.8299 85 -43.8792 86 -43.8728 87 -43.8792 88 -43.8728 89 -45.3403 90 -43.0102 91 -45.3403 92 -43.0102 93 -45.3488 94 -42.8923 95 -45.3488 96 -42.8923 E-fermi : -2.2444 XC(G=0): -4.4072 alpha+bet : -3.1374 Fermi energy: -2.2443796452 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7062 2.00000 2 -27.6928 2.00000 3 -26.3590 2.00000 4 -26.3133 2.00000 5 -26.2279 2.00000 6 -26.1875 2.00000 7 -25.5004 2.00000 8 -25.4964 2.00000 9 -24.9803 2.00000 10 -24.9674 2.00000 11 -24.7620 2.00000 12 -24.7063 2.00000 13 -24.5098 2.00000 14 -24.4878 2.00000 15 -24.3216 2.00000 16 -24.3056 2.00000 17 -23.6153 2.00000 18 -23.6126 2.00000 19 -23.5466 2.00000 20 -23.4395 2.00000 21 -23.4121 2.00000 22 -23.3330 2.00000 23 -22.8930 2.00000 24 -22.8321 2.00000 25 -22.7887 2.00000 26 -22.7766 2.00000 27 -22.1681 2.00000 28 -22.1553 2.00000 29 -22.0184 2.00000 30 -22.0096 2.00000 31 -21.6422 2.00000 32 -21.5266 2.00000 33 -21.4250 2.00000 34 -21.3676 2.00000 35 -20.7614 2.00000 36 -20.7026 2.00000 37 -20.6889 2.00000 38 -20.6581 2.00000 39 -20.6087 2.00000 40 -20.5409 2.00000 41 -14.2591 2.00000 42 -14.2514 2.00000 43 -14.0767 2.00000 44 -14.0614 2.00000 45 -14.0313 2.00000 46 -13.7691 2.00000 47 -13.3618 2.00000 48 -13.3495 2.00000 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Number of pair interactions contributing to vdW energy: 1289768 Edisp (eV): -4.99432 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78166.12815 78049.74732-84485.93476 -223.59025 1018.28216 407.15820 Hartree 82987.11636 83221.60752-77168.94003 -145.42554 492.50430 223.39833 E(xc) -1468.72447 -1471.22091 -1471.86618 -0.56239 2.94013 0.83315 Local ************************157358.71868 358.82004 -1377.18465 -579.06291 n-local -844.74043 -844.96619 -850.85812 0.63964 5.18595 0.53468 augment 205.83083 215.08040 216.09360 0.56746 -8.85856 -3.34538 Kinetic 6044.66698 6172.94595 6195.33151 9.33972 -132.06957 -46.77645 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.60766 -6.94448 -5.90584 -0.00956 0.34136 0.01675 ------------------------------------------------------------------------------------- Total 6.17379 1.27034 -0.62249 -0.22087 1.14112 2.75636 in kB 5.32923 1.09656 -0.53733 -0.19066 0.98502 2.37930 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 ----------------------------------------------------------------------------------------------- -.294E+01 -.472E+01 0.148E+03 0.289E+01 0.459E+01 -.149E+03 0.707E-01 0.215E+00 0.110E+01 0.100E-02 0.174E-02 0.672E-01 -.294E+01 -.472E+01 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0.322E-05 -.118E-02 -.359E+02 0.121E+01 -.219E+02 0.425E+02 -.139E+01 0.169E+02 -.629E+01 0.165E+00 0.470E+01 0.103E-02 -.345E-03 0.323E-01 -.680E+02 -.306E+01 -.230E+03 0.748E+02 0.309E+01 0.235E+03 -.668E+01 -.318E-01 -.486E+01 -.411E-02 -.141E-04 -.117E-02 -.359E+02 0.121E+01 -.219E+02 0.425E+02 -.139E+01 0.169E+02 -.629E+01 0.165E+00 0.470E+01 0.103E-02 -.318E-03 0.323E-01 ----------------------------------------------------------------------------------------------- -.267E+02 -.686E+02 -.571E+02 0.760E-12 -.683E-12 0.614E-11 0.267E+02 0.685E+02 0.486E+02 -.483E-02 0.680E-01 0.851E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.02985 -0.04813 15.16887 0.036020 0.079819 0.068822 3.57539 4.90216 15.16887 0.036020 0.079819 0.068822 6.76971 8.95076 21.08063 0.077856 0.137552 0.096742 3.16448 4.00047 21.08063 0.077856 0.137552 0.096742 3.21283 8.14997 18.40181 0.259905 0.320890 -0.857152 4.00465 1.81875 12.43771 0.164759 -0.116547 -0.525037 6.81806 3.19967 18.40181 0.259905 0.320890 -0.857152 0.39942 6.76904 12.43771 0.164759 -0.116547 -0.525037 0.70924 2.22659 18.73029 0.068282 -0.030977 0.159674 6.57352 7.77585 12.18493 -0.299167 0.376681 -0.048882 4.31447 7.17688 18.73029 0.068282 -0.030977 0.159674 2.96828 2.82555 12.18493 -0.299167 0.376681 -0.048882 3.16527 9.19439 19.49826 -0.050909 -0.152497 0.176953 4.04428 0.78807 11.41610 -0.038176 -0.220418 -0.229897 6.77050 4.24410 19.49826 -0.050909 -0.152497 0.176953 0.43904 5.73837 11.41610 -0.038176 -0.220418 -0.229897 3.52538 8.78567 17.11115 -0.089985 -0.064198 0.281605 3.71289 1.17391 13.79176 -0.106251 -0.241027 0.619640 7.13061 3.83538 17.11115 -0.089985 -0.064198 0.281605 0.10765 6.12420 13.79176 -0.106251 -0.241027 0.619640 1.92468 7.43324 18.36489 -0.156565 -0.151517 0.140871 5.34390 2.47576 12.56321 0.236539 0.163252 0.084827 5.52991 2.48294 18.36489 -0.156565 -0.151517 0.140871 1.73867 7.42605 12.56321 0.236539 0.163252 0.084827 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-0.148076 -0.097441 5.77492 0.88093 17.39526 -0.023381 -0.053358 -0.062312 1.45048 9.05356 13.06224 0.047177 -0.148076 -0.097441 1.07132 7.67565 16.28166 -0.080719 0.016077 -0.279314 6.21617 2.13149 13.94343 -0.266115 0.060374 -0.252079 4.67656 2.72536 16.28166 -0.080719 0.016077 -0.279314 2.61094 7.08178 13.94343 -0.266115 0.060374 -0.252079 0.22935 7.18814 15.03530 -0.099445 -0.139478 0.021809 7.09150 2.70308 15.13532 0.020350 -0.247201 -0.174511 3.83458 2.23784 15.03530 -0.099445 -0.139478 0.021809 3.48626 7.65338 15.13532 0.020350 -0.247201 -0.174511 0.75214 1.01739 19.76889 -0.046107 -0.029293 0.062331 0.61442 7.14509 22.73857 0.117390 0.112953 -0.070768 4.35737 5.96768 19.76889 -0.046107 -0.029293 0.062331 4.21966 2.19480 22.73857 0.117390 0.112953 -0.070768 1.88368 9.82773 20.08032 -0.268603 0.060994 0.114635 1.91405 8.01204 22.43554 -0.244345 -0.103677 -0.048357 5.48892 4.87744 20.08032 -0.268603 0.060994 0.114635 5.51929 3.06175 22.43554 -0.244345 -0.103677 -0.048357 0.87295 4.89211 20.04538 -0.222795 -0.152502 -0.029310 1.04178 2.91422 22.42320 0.126716 -0.128408 -0.114988 4.47819 -0.05819 20.04538 -0.222795 -0.152502 -0.029310 4.64701 7.86452 22.42320 0.126716 -0.128408 -0.114988 1.53697 6.16561 20.74332 0.099923 -0.272655 -0.079791 1.59560 1.76075 21.48053 -0.042141 -0.054207 0.012714 5.14220 1.21531 20.74332 0.099923 -0.272655 -0.079791 5.20084 6.71104 21.48053 -0.042141 -0.054207 0.012714 2.39990 5.14765 23.59690 -0.039604 -0.040501 0.002524 2.36984 2.67013 18.98831 -0.209837 0.002462 -0.084840 6.00513 0.19735 23.59690 -0.039604 -0.040501 0.002524 5.97508 7.62042 18.98831 -0.209837 0.002462 -0.084840 0.35083 0.21063 23.60383 0.104292 -0.014572 0.020969 0.37175 7.70433 18.92675 0.329135 -0.004611 -0.224892 3.95607 5.16092 23.60383 0.104292 -0.014572 0.020969 3.97699 2.75403 18.92675 0.329135 -0.004611 -0.224892 ----------------------------------------------------------------------------------- total drift: 0.003761 -0.007840 0.002786 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.7745659588 eV energy without entropy= -501.7197264685 energy(sigma->0) = -501.74714621 d Force = 0.8853022E-01[-0.848E-02, 0.186E+00] d Energy = 0.8439806E-01 0.413E-02 d Force = 0.9679827E+02[ 0.992E+02, 0.943E+02] d Ewald = 0.9677137E+02 0.269E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3109230E-01 (-0.5758886E+00) number of electron 320.0000004 magnetization augmentation part 24.3343323 magnetization free energy = -0.496811330901E+03 energy without entropy= -0.496759511160E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.8332946E-01 (-0.1328908E-01) number of electron 320.0000003 magnetization augmentation part 24.1387530 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1186 0.1186 free energy = -0.496894660362E+03 energy without entropy= -0.496839730584E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.6756540E-01 (-0.1941696E-01) number of electron 320.0000004 magnetization augmentation part 24.3812747 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5296 0.9861 0.0730 free energy = -0.496827094963E+03 energy without entropy= -0.496789986147E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1449954E-02 (-0.4165058E-02) number of electron 320.0000004 magnetization augmentation part 24.3210187 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4077 1.0332 0.0724 0.1176 free energy = -0.496825645009E+03 energy without entropy= -0.496774766008E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.3288870E-02 (-0.9021489E-02) number of electron 320.0000004 magnetization augmentation part 24.3137410 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6298 1.5874 0.7911 0.0742 0.0663 free energy = -0.496822356139E+03 energy without entropy= -0.496767529087E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1380134E-02 (-0.1232771E-02) number of electron 320.0000004 magnetization augmentation part 24.3372395 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7897 2.2918 0.9311 0.5860 0.0735 0.0663 free energy = -0.496820976005E+03 energy without entropy= -0.496770455670E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.5165141E-03 (-0.1091465E-03) number of electron 320.0000004 magnetization augmentation part 24.3206812 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7935 2.3283 0.8672 0.8672 0.5584 0.0735 0.0663 free energy = -0.496820459491E+03 energy without entropy= -0.496765869652E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1486327E-04 (-0.1543211E-04) number of electron 320.0000004 magnetization augmentation part 24.3206812 magnetization free energy = -0.496820444628E+03 energy without entropy= -0.496765009590E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2943 2 -41.2944 3 -44.4492 4 -44.4492 5 -99.2855 6 -96.3155 7 -99.2855 8 -96.3151 9 -79.1085 10 -76.1314 11 -79.1085 12 -76.1317 13 -79.2230 14 -75.8797 15 -79.2229 16 -75.8801 17 -78.5234 18 -76.4270 19 -78.5233 20 -76.4268 21 -78.9078 22 -76.3253 23 -78.9078 24 -76.3249 25 -78.1658 26 -76.9028 27 -78.1658 28 -76.9027 29 -78.1080 30 -76.7075 31 -78.1080 32 -76.7073 33 -77.4004 34 -77.4455 35 -77.4004 36 -77.4455 37 -80.0054 38 -81.7271 39 -80.0054 40 -81.7271 41 -80.0549 42 -80.9325 43 -80.0549 44 -80.9325 45 -81.6187 46 -79.6335 47 -81.6187 48 -79.6335 49 -42.0752 50 -40.0004 51 -42.0752 52 -40.0004 53 -41.8559 54 -40.1511 55 -41.8559 56 -40.1512 57 -41.7468 58 -40.0164 59 -41.7468 60 -40.0163 61 -41.9386 62 -40.0573 63 -41.9386 64 -40.0569 65 -41.4592 66 -40.3175 67 -41.4592 68 -40.3173 69 -40.2266 70 -41.3484 71 -40.2266 72 -41.3484 73 -42.9065 74 -45.3100 75 -42.9065 76 -45.3100 77 -42.7382 78 -45.3517 79 -42.7382 80 -45.3517 81 -42.8481 82 -44.8574 83 -42.8482 84 -44.8574 85 -43.8968 86 -43.8618 87 -43.8968 88 -43.8618 89 -45.3543 90 -42.9803 91 -45.3543 92 -42.9804 93 -45.3538 94 -42.8488 95 -45.3538 96 -42.8487 E-fermi : -2.2419 XC(G=0): -4.4033 alpha+bet : -3.1374 Fermi energy: -2.2418941819 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6967 2.00000 2 -27.6832 2.00000 3 -26.3706 2.00000 4 -26.3259 2.00000 5 -26.2372 2.00000 6 -26.1977 2.00000 7 -25.5094 2.00000 8 -25.5054 2.00000 9 -24.9472 2.00000 10 -24.9343 2.00000 11 -24.7593 2.00000 12 -24.7018 2.00000 13 -24.5125 2.00000 14 -24.4929 2.00000 15 -24.2912 2.00000 16 -24.2765 2.00000 17 -23.5950 2.00000 18 -23.5931 2.00000 19 -23.5256 2.00000 20 -23.4459 2.00000 21 -23.4113 2.00000 22 -23.3537 2.00000 23 -22.8979 2.00000 24 -22.8372 2.00000 25 -22.7872 2.00000 26 -22.7753 2.00000 27 -22.1433 2.00000 28 -22.1300 2.00000 29 -21.9914 2.00000 30 -21.9823 2.00000 31 -21.6177 2.00000 32 -21.5041 2.00000 33 -21.3943 2.00000 34 -21.3340 2.00000 35 -20.7355 2.00000 36 -20.6845 2.00000 37 -20.6723 2.00000 38 -20.6440 2.00000 39 -20.5887 2.00000 40 -20.5100 2.00000 41 -14.2835 2.00000 42 -14.2752 2.00000 43 -14.0793 2.00000 44 -14.0628 2.00000 45 -14.0326 2.00000 46 -13.7695 2.00000 47 -13.3680 2.00000 48 -13.3554 2.00000 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-4.0737 2.00000 151 -4.0008 2.00000 152 -3.9999 2.00000 153 -3.5793 2.00000 154 -3.5590 2.00000 155 -2.6690 2.00000 156 -2.6109 2.00000 157 -2.6003 2.00000 158 -2.4393 2.00000 159 -2.3801 1.99991 160 -2.2769 1.67774 161 -2.2566 1.32256 162 -1.3660 0.00000 163 -1.0853 0.00000 164 -0.2923 0.00000 165 0.1374 0.00000 166 0.6560 0.00000 167 0.9043 0.00000 168 1.0131 0.00000 169 1.2852 0.00000 170 1.3884 0.00000 171 1.4919 0.00000 172 2.0223 0.00000 173 2.0457 0.00000 174 2.3147 0.00000 175 2.3633 0.00000 176 2.5837 0.00000 177 2.6243 0.00000 178 2.6733 0.00000 179 3.0384 0.00000 180 3.0720 0.00000 181 3.2396 0.00000 182 3.2681 0.00000 183 3.3137 0.00000 184 3.5097 0.00000 185 3.5785 0.00000 186 3.6626 0.00000 187 3.6822 0.00000 188 3.6920 0.00000 189 3.8594 0.00000 190 3.8938 0.00000 191 3.9912 0.00000 192 4.0286 0.00000 193 4.0471 0.00000 194 4.1721 0.00000 195 4.2856 0.00000 196 4.3135 0.00000 197 4.3478 0.00000 198 4.4219 0.00000 199 4.4514 0.00000 200 4.5081 0.00000 201 4.5625 0.00000 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Number of pair interactions contributing to vdW energy: 1289780 Edisp (eV): -4.99925 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78193.48027 78068.63807-84516.45151 -218.88584 1015.21013 401.45393 Hartree 83003.95137 83236.22074-77189.66312 -145.56329 491.95337 222.20051 E(xc) -1468.60567 -1471.15234 -1471.82938 -0.53891 2.92340 0.81790 Local ************************157407.26990 355.83368 -1374.45336 -573.39848 n-local -844.48158 -844.61216 -850.50523 0.70695 5.17415 0.50102 augment 205.51282 214.96932 216.15942 0.46611 -8.79253 -3.27365 Kinetic 6041.00980 6172.03623 6196.88938 7.76569 -131.09399 -45.68956 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.58723 -6.94198 -5.89785 -0.01394 0.34340 0.01392 ------------------------------------------------------------------------------------- Total 4.86606 0.22949 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0.442E-04 0.172E-02 -.357E+02 0.118E+01 -.219E+02 0.422E+02 -.137E+01 0.171E+02 -.624E+01 0.169E+00 0.465E+01 0.869E-04 0.966E-04 -.858E-02 -.680E+02 -.297E+01 -.230E+03 0.747E+02 0.298E+01 0.235E+03 -.666E+01 -.159E-01 -.485E+01 0.161E-02 0.409E-04 0.172E-02 -.357E+02 0.118E+01 -.219E+02 0.422E+02 -.137E+01 0.171E+02 -.624E+01 0.169E+00 0.465E+01 0.823E-04 0.109E-03 -.850E-02 ----------------------------------------------------------------------------------------------- -.294E+02 -.672E+02 -.472E+02 -.441E-12 -.361E-12 -.767E-12 0.294E+02 0.672E+02 0.494E+02 -.533E-02 0.584E-01 -.215E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.03192 -0.04955 15.16807 0.038142 0.078274 0.064664 3.57331 4.90074 15.16807 0.038142 0.078274 0.064664 6.76953 8.95264 21.07822 0.082543 0.140073 0.096631 3.16429 4.00235 21.07822 0.082543 0.140073 0.096631 3.21325 8.15127 18.40359 0.204029 0.201784 -0.671698 4.00699 1.82088 12.43794 0.098919 -0.107381 -0.403178 6.81848 3.20097 18.40359 0.204029 0.201784 -0.671698 0.40176 6.77118 12.43794 0.098919 -0.107381 -0.403178 0.71331 2.22858 18.73193 0.010270 0.015814 0.142353 6.57409 7.77977 12.18832 -0.221925 0.313325 -0.062310 4.31854 7.17888 18.73193 0.010270 0.015814 0.142353 2.96886 2.82948 12.18832 -0.221925 0.313325 -0.062310 3.16289 9.19476 19.50341 -0.026341 -0.193374 0.139372 4.04359 0.78662 11.41993 -0.031312 -0.211979 -0.257757 6.76812 4.24447 19.50341 -0.026341 -0.193374 0.139372 0.43835 5.73691 11.41993 -0.031312 -0.211979 -0.257757 3.52356 8.78693 17.11686 -0.059723 -0.001118 0.160192 3.71461 1.17551 13.79629 -0.074019 -0.193025 0.517382 7.12880 3.83663 17.11686 -0.059723 -0.001118 0.160192 0.10937 6.12581 13.79629 -0.074019 -0.193025 0.517382 1.92601 7.42944 18.37003 -0.089094 -0.111133 0.137343 5.34817 2.47786 12.56305 0.176901 0.128181 0.079117 5.53124 2.47914 18.37003 -0.089094 -0.111133 0.137343 1.74293 7.42816 12.56305 0.176901 0.128181 0.079117 1.49926 0.66672 16.40444 -0.100420 0.132594 0.050596 5.54018 9.16726 14.19832 -0.111355 -0.129006 0.130834 5.10450 5.61701 16.40444 -0.100420 0.132594 0.050596 1.93495 4.21697 14.19832 -0.111355 -0.129006 0.130834 2.45036 4.96575 17.02672 0.009499 0.001549 0.057552 4.93545 4.86489 13.68171 -0.171413 0.053492 0.200550 6.05560 0.01546 17.02672 0.009499 0.001549 0.057552 1.33021 9.81518 13.68171 -0.171413 0.053492 0.200550 0.22000 7.82303 15.82042 0.207769 0.192597 0.134757 6.53243 1.94049 14.87469 0.358660 0.042721 0.217824 3.82524 2.87273 15.82042 0.207769 0.192597 0.134757 2.92720 6.89079 14.87469 0.358660 0.042721 0.217824 1.04075 0.36341 20.49006 0.196910 0.030320 -0.034380 1.05648 7.70967 22.06323 0.069488 0.094745 -0.025639 4.64598 5.31370 20.49006 0.196910 0.030320 -0.034380 4.66171 2.75937 22.06323 0.069488 0.094745 -0.025639 1.62209 5.19424 20.64771 0.084957 0.292684 0.201833 1.87240 2.53743 22.04994 0.057128 0.085600 -0.011419 5.22732 0.24395 20.64771 0.084957 0.292684 0.201833 5.47763 7.48773 22.04994 0.057128 0.085600 -0.011419 3.18114 5.16488 23.00949 -0.061240 0.015652 -0.049960 3.19176 2.77233 19.52421 -0.037439 0.013077 0.212905 6.78638 0.21459 23.00949 -0.061240 0.015652 -0.049960 6.79700 7.72263 19.52421 -0.037439 0.013077 0.212905 1.36739 1.23523 17.18895 -0.016587 -0.085046 -0.140889 5.77792 8.62694 13.39077 0.040991 -0.031076 -0.113543 4.97263 6.18553 17.18895 -0.016587 -0.085046 -0.140889 2.17268 3.67665 13.39077 0.040991 -0.031076 -0.113543 2.33548 0.17322 16.51706 0.097588 -0.026985 0.037691 4.83872 9.82803 13.93999 -0.055804 0.076989 0.014533 5.94071 5.12351 16.51706 0.097588 -0.026985 0.037691 1.23349 4.87773 13.93999 -0.055804 0.076989 0.014533 1.61996 4.47939 16.83374 -0.109425 -0.009507 0.068544 5.78856 5.37352 13.68835 0.062372 0.069190 0.044762 5.22520 9.42969 16.83374 -0.109425 -0.009507 0.068544 2.18333 0.42322 13.68835 0.062372 0.069190 0.044762 2.16965 5.83056 17.39331 -0.018953 -0.046027 -0.064761 5.05646 4.10203 13.06319 0.050406 -0.067653 -0.043006 5.77489 0.88027 17.39331 -0.018953 -0.046027 -0.064761 1.45123 9.05233 13.06319 0.050406 -0.067653 -0.043006 1.07590 7.67873 16.26806 -0.069715 0.006240 -0.266744 6.20863 2.12556 13.94173 -0.221647 0.050307 -0.128620 4.68113 2.72844 16.26806 -0.069715 0.006240 -0.266744 2.60339 7.07585 13.94173 -0.221647 0.050307 -0.128620 0.22288 7.18652 15.03262 -0.099467 -0.127181 0.038559 7.10103 2.69654 15.12245 0.038443 -0.211006 -0.163842 3.82812 2.23622 15.03262 -0.099467 -0.127181 0.038559 3.49579 7.64684 15.12245 0.038443 -0.211006 -0.163842 0.75229 1.02077 19.76795 -0.045969 -0.012307 0.042266 0.61097 7.15154 22.73692 0.111614 0.084266 -0.036039 4.35752 5.97107 19.76795 -0.045969 -0.012307 0.042266 4.21620 2.20124 22.73692 0.111614 0.084266 -0.036039 1.88123 9.82946 20.08236 -0.230716 0.046355 0.087625 1.91483 8.01187 22.43436 -0.179117 -0.081699 -0.010198 5.48646 4.87916 20.08236 -0.230716 0.046355 0.087625 5.52007 3.06157 22.43436 -0.179117 -0.081699 -0.010198 0.86789 4.88595 20.05196 -0.193022 -0.119336 -0.002628 1.04716 2.91212 22.41864 0.074142 -0.106072 -0.088222 4.47312 -0.06434 20.05196 -0.193022 -0.119336 -0.002628 4.65239 7.86241 22.41864 0.074142 -0.106072 -0.088222 1.53857 6.16583 20.73505 0.085958 -0.203455 -0.079964 1.60047 1.75770 21.47782 -0.039353 -0.037272 0.018793 5.14381 1.21553 20.73505 0.085958 -0.203455 -0.079964 5.20571 6.70800 21.47782 -0.039353 -0.037272 0.018793 2.40121 5.14304 23.59837 -0.066713 -0.038068 0.007752 2.36828 2.66959 18.98845 -0.187092 0.005616 -0.076126 6.00645 0.19274 23.59837 -0.066713 -0.038068 0.007752 5.97352 7.61988 18.98845 -0.187092 0.005616 -0.076126 0.35049 0.21009 23.60366 0.102911 -0.015718 0.006838 0.37366 7.70458 18.92616 0.258224 -0.006024 -0.180347 3.95573 5.16039 23.60366 0.102911 -0.015718 0.006838 3.97889 2.75428 18.92616 0.258224 -0.006024 -0.180347 ----------------------------------------------------------------------------------- total drift: -0.004496 -0.014995 -0.004216 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.8196935322 eV energy without entropy= -501.7642584944 energy(sigma->0) = -501.79197601 d Force = 0.4520558E-01[ 0.400E-01, 0.505E-01] d Energy = 0.4512757E-01 0.780E-04 d Force =-0.1572604E+02[-0.156E+02,-0.158E+02] d Ewald =-0.1572618E+02 0.145E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.045128 1 .order -0.045206 -0.050450 -0.039961 (g-gl).g = 0.400E+00 g.g = 0.441E+00 gl.gl = 0.283E+00 g(Force) = 0.441E+00 g(Stress)= 0.000E+00 ortho = 0.121E-01 gamma = 1.41401 trial = 0.11000 opt step = 0.44000 (harmonic = 0.52908) maximal distance =0.03811990 next E = -501.895894 (d E = -0.12133) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2403019E-01 (-0.5185407E+01) number of electron 320.0000006 magnetization augmentation part 24.3399904 magnetization free energy = -0.496796429305E+03 energy without entropy= -0.496755273788E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.3900921E+00 (-0.1194458E+00) number of electron 320.0000005 magnetization augmentation part 24.0700510 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2974 0.2974 free energy = -0.497186521403E+03 energy without entropy= -0.497122163343E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2433210E+00 (-0.7110174E-01) number of electron 320.0000006 magnetization augmentation part 24.4001688 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5916 1.0152 0.1680 free energy = -0.496943200396E+03 energy without entropy= -0.496922131379E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.4825184E-01 (-0.5543129E-02) number of electron 320.0000006 magnetization augmentation part 24.3625019 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6310 1.1068 0.1805 0.6057 free energy = -0.496894948554E+03 energy without entropy= -0.496865079283E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.5898444E-01 (-0.3964529E-01) number of electron 320.0000006 magnetization augmentation part 24.1771882 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7321 1.7449 0.9050 0.1686 0.1097 free energy = -0.496953932997E+03 energy without entropy= -0.496913565948E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.7092730E-01 (-0.7315051E-02) number of electron 320.0000006 magnetization augmentation part 24.2667921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8320 2.3314 0.9133 0.6326 0.1680 0.1144 free energy = -0.496883005701E+03 energy without entropy= -0.496824827967E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.5683527E-03 (-0.1217797E-02) number of electron 320.0000006 magnetization augmentation part 24.3034764 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8509 2.5270 0.8721 0.8721 0.5519 0.1680 0.1146 free energy = -0.496882437348E+03 energy without entropy= -0.496831661047E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1124656E-03 (-0.2285398E-03) number of electron 320.0000006 magnetization augmentation part 24.2996599 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9478 2.7084 1.1662 1.1662 0.7801 0.5314 0.1679 0.1147 free energy = -0.496882324882E+03 energy without entropy= -0.496830457408E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.8481808E-03 (-0.4185277E-04) number of electron 320.0000006 magnetization augmentation part 24.2701974 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8966 2.8565 1.2280 1.2280 0.7477 0.5367 0.1679 0.1147 0.2933 free energy = -0.496883173063E+03 energy without entropy= -0.496824719455E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.9274981E-03 (-0.1456481E-04) number of electron 320.0000006 magnetization augmentation part 24.2983444 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9270 2.6208 1.7575 1.0490 1.0490 0.6832 0.5777 0.1679 0.1147 0.3227 free energy = -0.496882245565E+03 energy without entropy= -0.496829766301E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.4356606E-03 (-0.8818219E-05) number of electron 320.0000006 magnetization augmentation part 24.2791280 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9895 2.7437 2.0476 1.1797 1.1797 0.8284 0.8284 0.5467 0.1679 0.1147 0.2584 free energy = -0.496882681226E+03 energy without entropy= -0.496825875767E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.3580729E-03 (-0.3537609E-05) number of electron 320.0000006 magnetization augmentation part 24.2900367 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9930 2.8302 2.0796 1.2589 1.2589 0.8535 0.8535 0.6884 0.5522 0.1679 0.1147 0.2656 free energy = -0.496882323153E+03 energy without entropy= -0.496827869080E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.5838393E-04 (-0.5446431E-05) number of electron 320.0000006 magnetization augmentation part 24.2900367 magnetization free energy = -0.496882264769E+03 energy without entropy= -0.496829087625E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2407 2 -41.2406 3 -44.4226 4 -44.4226 5 -99.2715 6 -96.3088 7 -99.2715 8 -96.3096 9 -79.0735 10 -76.1060 11 -79.0735 12 -76.1054 13 -79.2008 14 -75.8636 15 -79.2008 16 -75.8642 17 -78.5817 18 -76.3860 19 -78.5816 20 -76.3865 21 -78.8609 22 -76.3323 23 -78.8609 24 -76.3325 25 -78.1523 26 -76.8522 27 -78.1523 28 -76.8521 29 -78.0834 30 -76.6444 31 -78.0834 32 -76.6446 33 -77.3026 34 -77.3886 35 -77.3026 36 -77.3886 37 -80.0030 38 -81.7159 39 -80.0030 40 -81.7159 41 -80.0260 42 -80.9385 43 -80.0260 44 -80.9385 45 -81.6312 46 -79.5604 47 -81.6312 48 -79.5604 49 -42.0763 50 -39.9754 51 -42.0762 52 -39.9754 53 -41.8505 54 -40.0361 55 -41.8505 56 -40.0361 57 -41.7496 58 -39.9329 59 -41.7496 60 -39.9329 61 -41.9013 62 -39.9259 63 -41.9013 64 -39.9259 65 -41.3488 66 -40.1339 67 -41.3488 68 -40.1339 69 -40.0791 70 -41.2879 71 -40.0790 72 -41.2880 73 -42.8921 74 -45.3462 75 -42.8921 76 -45.3462 77 -42.7771 78 -45.4317 79 -42.7771 80 -45.4317 81 -42.7423 82 -44.9245 83 -42.7423 84 -44.9245 85 -43.9248 86 -43.8299 87 -43.9248 88 -43.8299 89 -45.3836 90 -42.8831 91 -45.3836 92 -42.8831 93 -45.3565 94 -42.7099 95 -45.3565 96 -42.7099 E-fermi : -2.2339 XC(G=0): -4.4089 alpha+bet : -3.1374 Fermi energy: -2.2339079329 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6648 2.00000 2 -27.6511 2.00000 3 -26.3938 2.00000 4 -26.3515 2.00000 5 -26.2539 2.00000 6 -26.2166 2.00000 7 -25.5301 2.00000 8 -25.5262 2.00000 9 -24.8479 2.00000 10 -24.8346 2.00000 11 -24.7429 2.00000 12 -24.6778 2.00000 13 -24.5118 2.00000 14 -24.5039 2.00000 15 -24.1944 2.00000 16 -24.1811 2.00000 17 -23.5557 2.00000 18 -23.5521 2.00000 19 -23.4742 2.00000 20 -23.4540 2.00000 21 -23.3890 2.00000 22 -23.3523 2.00000 23 -22.9005 2.00000 24 -22.8416 2.00000 25 -22.7714 2.00000 26 -22.7591 2.00000 27 -22.0508 2.00000 28 -22.0349 2.00000 29 -21.8912 2.00000 30 -21.8813 2.00000 31 -21.5477 2.00000 32 -21.4388 2.00000 33 -21.3034 2.00000 34 -21.2347 2.00000 35 -20.6704 2.00000 36 -20.6398 2.00000 37 -20.6338 2.00000 38 -20.6021 2.00000 39 -20.5053 2.00000 40 -20.4076 2.00000 41 -14.3470 2.00000 42 -14.3373 2.00000 43 -14.0802 2.00000 44 -14.0525 2.00000 45 -14.0241 2.00000 46 -13.7638 2.00000 47 -13.3807 2.00000 48 -13.3671 2.00000 49 -12.8497 2.00000 50 -12.7983 2.00000 51 -12.7224 2.00000 52 -12.5593 2.00000 53 -12.3766 2.00000 54 -12.0638 2.00000 55 -11.6417 2.00000 56 -11.3978 2.00000 57 -11.2847 2.00000 58 -11.1924 2.00000 59 -11.0884 2.00000 60 -10.9910 2.00000 61 -10.8909 2.00000 62 -10.8779 2.00000 63 -10.8258 2.00000 64 -10.7671 2.00000 65 -10.6850 2.00000 66 -10.6762 2.00000 67 -10.6314 2.00000 68 -10.3849 2.00000 69 -10.2920 2.00000 70 -10.1926 2.00000 71 -10.1269 2.00000 72 -9.9841 2.00000 73 -9.9343 2.00000 74 -9.9151 2.00000 75 -9.8331 2.00000 76 -9.7838 2.00000 77 -9.7288 2.00000 78 -9.6477 2.00000 79 -9.6045 2.00000 80 -9.5450 2.00000 81 -9.4673 2.00000 82 -9.3158 2.00000 83 -9.2712 2.00000 84 -9.0912 2.00000 85 -8.9999 2.00000 86 -8.8844 2.00000 87 -8.7474 2.00000 88 -8.7471 2.00000 89 -8.3324 2.00000 90 -8.3184 2.00000 91 -8.2491 2.00000 92 -8.1324 2.00000 93 -8.1323 2.00000 94 -8.0875 2.00000 95 -7.9697 2.00000 96 -7.9118 2.00000 97 -7.8777 2.00000 98 -7.7731 2.00000 99 -7.7292 2.00000 100 -7.6708 2.00000 101 -7.5425 2.00000 102 -7.4979 2.00000 103 -7.4516 2.00000 104 -7.3485 2.00000 105 -7.3328 2.00000 106 -7.3207 2.00000 107 -7.2576 2.00000 108 -7.2548 2.00000 109 -7.2256 2.00000 110 -7.1069 2.00000 111 -7.0890 2.00000 112 -7.0092 2.00000 113 -6.9477 2.00000 114 -6.9159 2.00000 115 -6.9021 2.00000 116 -6.8591 2.00000 117 -6.8512 2.00000 118 -6.7677 2.00000 119 -6.6138 2.00000 120 -6.5577 2.00000 121 -6.5438 2.00000 122 -6.4958 2.00000 123 -6.4261 2.00000 124 -6.3728 2.00000 125 -6.1065 2.00000 126 -5.9729 2.00000 127 -5.4692 2.00000 128 -5.4610 2.00000 129 -5.2799 2.00000 130 -5.2663 2.00000 131 -5.1801 2.00000 132 -5.1793 2.00000 133 -5.0992 2.00000 134 -5.0882 2.00000 135 -5.0382 2.00000 136 -5.0102 2.00000 137 -4.8576 2.00000 138 -4.6745 2.00000 139 -4.6718 2.00000 140 -4.6531 2.00000 141 -4.6090 2.00000 142 -4.4721 2.00000 143 -4.3157 2.00000 144 -4.2487 2.00000 145 -4.1979 2.00000 146 -4.1881 2.00000 147 -4.1427 2.00000 148 -4.1365 2.00000 149 -4.0560 2.00000 150 -4.0259 2.00000 151 -3.9613 2.00000 152 -3.9561 2.00000 153 -3.5306 2.00000 154 -3.5077 2.00000 155 -2.6666 2.00000 156 -2.5990 2.00000 157 -2.5917 2.00000 158 -2.4353 2.00000 159 -2.3736 1.99992 160 -2.2707 1.70191 161 -2.2494 1.33778 162 -1.3531 0.00000 163 -1.0669 0.00000 164 -0.2990 0.00000 165 0.1341 0.00000 166 0.6263 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0.175E+02 -.609E+01 0.180E+00 0.451E+01 -.490E-04 0.430E-04 -.122E-01 ----------------------------------------------------------------------------------------------- -.371E+02 -.629E+02 -.497E+02 0.561E-12 0.491E-12 -.209E-11 0.371E+02 0.629E+02 0.528E+02 0.123E-01 -.494E-01 -.313E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.03814 -0.05380 15.16567 0.043950 0.071645 0.054505 3.56709 4.89649 15.16567 0.043950 0.071645 0.054505 6.76897 8.95829 21.07097 0.094350 0.148524 0.086600 3.16374 4.00799 21.07097 0.094350 0.148524 0.086600 3.21450 8.15516 18.40892 0.025197 -0.172785 -0.100594 4.01403 1.82728 12.43861 -0.102858 -0.102769 -0.175261 6.81974 3.20487 18.40892 0.025197 -0.172785 -0.100594 0.40879 6.77758 12.43861 -0.102858 -0.102769 -0.175261 0.72552 2.23458 18.73686 -0.159280 0.148874 0.095675 6.57580 7.79156 12.19850 0.040645 0.090147 -0.070749 4.33076 7.18487 18.73686 -0.159280 0.148874 0.095675 2.97057 2.84127 12.19850 0.040645 0.090147 -0.070749 3.15576 9.19586 19.51886 0.046921 -0.311230 0.036380 4.04152 0.78225 11.43142 -0.016849 -0.096143 -0.229042 6.76099 4.24557 19.51886 0.046921 -0.311230 0.036380 0.43629 5.73254 11.43142 -0.016849 -0.096143 -0.229042 3.51811 8.79070 17.13400 0.034189 0.201148 -0.226691 3.71977 1.18032 13.80990 0.013078 -0.066928 0.233957 7.12335 3.84040 17.13400 0.034189 0.201148 -0.226691 0.11454 6.13062 13.80990 0.013078 -0.066928 0.233957 1.93000 7.41805 18.38544 0.110508 0.009314 0.129953 5.36097 2.48419 12.56256 -0.014624 0.025254 0.087366 5.53523 2.46775 18.38544 0.110508 0.009314 0.129953 1.75574 7.43448 12.56256 -0.014624 0.025254 0.087366 1.49098 0.66314 16.40493 -0.030745 0.079689 0.008471 5.53326 9.16327 14.20123 -0.276626 0.022475 0.177088 5.09622 5.61344 16.40493 -0.030745 0.079689 0.008471 1.92803 4.21297 14.20123 -0.276626 0.022475 0.177088 2.45579 4.96829 17.01449 -0.040808 -0.002611 0.140759 4.93725 4.87155 13.68279 -0.102334 -0.095302 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-0.027178 -0.076611 5.77408 8.62234 13.39733 0.041567 -0.048789 -0.189710 4.97041 6.18442 17.18643 -0.044365 -0.027178 -0.076611 2.16884 3.67205 13.39733 0.041567 -0.048789 -0.189710 2.33620 0.18390 16.51123 0.068734 -0.013670 0.009377 4.83082 9.83213 13.94365 0.067631 -0.050219 0.047451 5.94144 5.13420 16.51123 0.068734 -0.013670 0.009377 1.22559 4.88184 13.94365 0.067631 -0.050219 0.047451 1.62845 4.47040 16.84465 -0.111013 -0.018346 0.028239 5.79837 5.37192 13.70725 -0.021747 0.005632 -0.009839 5.23369 9.42070 16.84465 -0.111013 -0.018346 0.028239 2.19314 0.42162 13.70725 -0.021747 0.005632 -0.009839 2.16955 5.82857 17.38745 -0.004006 -0.026241 -0.074095 5.05871 4.09832 13.06604 0.062277 0.153778 0.112920 5.77478 0.87828 17.38745 -0.004006 -0.026241 -0.074095 1.45347 9.04862 13.06604 0.062277 0.153778 0.112920 1.08964 7.68798 16.22723 -0.106097 -0.013496 -0.261221 6.18601 2.10776 13.93662 -0.098261 0.036081 0.215915 4.69487 2.73769 16.22723 -0.106097 -0.013496 -0.261221 2.58077 7.05806 13.93662 -0.098261 0.036081 0.215915 0.20350 7.18165 15.02459 -0.097451 -0.090469 0.093558 7.12962 2.67692 15.08385 0.010746 -0.210833 -0.159893 3.80873 2.23135 15.02459 -0.097451 -0.090469 0.093558 3.52438 7.62721 15.08385 0.010746 -0.210833 -0.159893 0.75273 1.03094 19.76512 -0.044116 0.037353 -0.017248 0.60062 7.17089 22.73195 0.096076 0.012627 0.046593 4.35797 5.98123 19.76512 -0.044116 0.037353 -0.017248 4.20585 2.22059 22.73195 0.096076 0.012627 0.046593 1.87388 9.83462 20.08849 -0.114889 -0.000348 0.004056 1.91716 8.01134 22.43081 -0.014761 -0.036165 0.079240 5.47911 4.88433 20.08849 -0.114889 -0.000348 0.004056 5.52240 3.06105 22.43081 -0.014761 -0.036165 0.079240 0.85269 4.86748 20.07171 -0.105104 -0.014716 0.071397 1.06329 2.90582 22.40496 -0.066066 -0.049093 -0.022042 4.45792 -0.08281 20.07171 -0.105104 -0.014716 0.071397 4.66852 7.85611 22.40496 -0.066066 -0.049093 -0.022042 1.54339 6.16649 20.71022 0.050297 -0.044276 -0.098492 1.61510 1.74856 21.46968 -0.032016 0.014796 0.034684 5.14863 1.21620 20.71022 0.050297 -0.044276 -0.098492 5.22033 6.69885 21.46968 -0.032016 0.014796 0.034684 2.40516 5.12921 23.60278 -0.111858 -0.033991 -0.000029 2.36361 2.66797 18.98889 -0.118373 0.016269 -0.050473 6.01039 0.17891 23.60278 -0.111858 -0.033991 -0.000029 5.96885 7.61826 18.98889 -0.118373 0.016269 -0.050473 0.34947 0.20848 23.60317 0.079187 -0.017671 -0.050132 0.37937 7.70532 18.92438 0.052644 -0.010477 -0.053002 3.95471 5.15878 23.60317 0.079187 -0.017671 -0.050132 3.98460 2.75503 18.92438 0.052644 -0.010477 -0.053002 ----------------------------------------------------------------------------------- total drift: -0.006524 -0.007537 0.005645 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.8957542754 eV energy without entropy= -501.8425771320 energy(sigma->0) = -501.86916570 d Force = 0.7542358E-01[ 0.310E-01, 0.120E+00] d Energy = 0.7606074E-01-0.637E-03 d Force =-0.4570156E+02[-0.446E+02,-0.468E+02] d Ewald =-0.4570215E+02 0.593E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9673618E-02 (-0.6293355E+00) number of electron 320.0000005 magnetization augmentation part 24.3022632 magnetization free energy = -0.496872649535E+03 energy without entropy= -0.496824224898E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.7403384E-01 (-0.1421484E-01) number of electron 320.0000005 magnetization augmentation part 24.1016823 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1159 0.1159 free energy = -0.496946683380E+03 energy without entropy= -0.496889776290E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.5579741E-01 (-0.2195640E-01) number of electron 320.0000005 magnetization augmentation part 24.3523637 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5447 1.0203 0.0691 free energy = -0.496890885965E+03 energy without entropy= -0.496859836069E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.7345074E-02 (-0.6422985E-03) number of electron 320.0000005 magnetization augmentation part 24.3069007 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7139 0.0696 1.2992 0.7728 free energy = -0.496883540891E+03 energy without entropy= -0.496836640477E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.1042757E-01 (-0.4016840E-02) number of electron 320.0000005 magnetization augmentation part 24.2740202 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6740 1.6725 0.8699 0.0698 0.0837 free energy = -0.496893968464E+03 energy without entropy= -0.496846604122E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) : 0.1107882E-01 (-0.2700852E-02) number of electron 320.0000005 magnetization augmentation part 24.2920827 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8031 2.2904 0.8911 0.6838 0.0700 0.0800 free energy = -0.496882889647E+03 energy without entropy= -0.496832313817E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2023698E-04 (-0.9279162E-04) number of electron 320.0000005 magnetization augmentation part 24.2920827 magnetization free energy = -0.496882869410E+03 energy without entropy= -0.496830752891E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2234 2 -41.2235 3 -44.4140 4 -44.4140 5 -99.2695 6 -96.3118 7 -99.2695 8 -96.3110 9 -79.0634 10 -76.1002 11 -79.0634 12 -76.0998 13 -79.1952 14 -75.8572 15 -79.1952 16 -75.8583 17 -78.6049 18 -76.3750 19 -78.6049 20 -76.3742 21 -78.8477 22 -76.3306 23 -78.8477 24 -76.3317 25 -78.1479 26 -76.8355 27 -78.1479 28 -76.8355 29 -78.0763 30 -76.6239 31 -78.0763 32 -76.6239 33 -77.2690 34 -77.3693 35 -77.2693 36 -77.3687 37 -80.0024 38 -81.7118 39 -80.0024 40 -81.7118 41 -80.0161 42 -80.9397 43 -80.0161 44 -80.9397 45 -81.6352 46 -79.5371 47 -81.6352 48 -79.5371 49 -42.0771 50 -39.9679 51 -42.0771 52 -39.9684 53 -41.8495 54 -39.9975 55 -41.8494 56 -39.9975 57 -41.7517 58 -39.9031 59 -41.7517 60 -39.9030 61 -41.8909 62 -39.8829 63 -41.8909 64 -39.8824 65 -41.3061 66 -40.0727 67 -41.3063 68 -40.0722 69 -40.0278 70 -41.2544 71 -40.0280 72 -41.2541 73 -42.8862 74 -45.3593 75 -42.8862 76 -45.3593 77 -42.7918 78 -45.4572 79 -42.7918 80 -45.4572 81 -42.7063 82 -44.9494 83 -42.7063 84 -44.9494 85 -43.9287 86 -43.8164 87 -43.9287 88 -43.8164 89 -45.3920 90 -42.8510 91 -45.3920 92 -42.8510 93 -45.3573 94 -42.6652 95 -45.3573 96 -42.6652 E-fermi : -2.2313 XC(G=0): -4.4053 alpha+bet : -3.1374 Fermi energy: -2.2312846272 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6577 2.00000 2 -27.6440 2.00000 3 -26.4012 2.00000 4 -26.3596 2.00000 5 -26.2588 2.00000 6 -26.2223 2.00000 7 -25.5367 2.00000 8 -25.5327 2.00000 9 -24.8158 2.00000 10 -24.8024 2.00000 11 -24.7376 2.00000 12 -24.6696 2.00000 13 -24.5098 2.00000 14 -24.5066 2.00000 15 -24.1639 2.00000 16 -24.1504 2.00000 17 -23.5662 2.00000 18 -23.5562 2.00000 19 -23.4602 2.00000 20 -23.4326 2.00000 21 -23.3893 2.00000 22 -23.3328 2.00000 23 -22.9012 2.00000 24 -22.8429 2.00000 25 -22.7668 2.00000 26 -22.7544 2.00000 27 -22.0158 2.00000 28 -21.9987 2.00000 29 -21.8535 2.00000 30 -21.8432 2.00000 31 -21.5251 2.00000 32 -21.4172 2.00000 33 -21.2725 2.00000 34 -21.2010 2.00000 35 -20.6538 2.00000 36 -20.6282 2.00000 37 -20.6209 2.00000 38 -20.5863 2.00000 39 -20.4734 2.00000 40 -20.3726 2.00000 41 -14.3687 2.00000 42 -14.3587 2.00000 43 -14.0818 2.00000 44 -14.0472 2.00000 45 -14.0196 2.00000 46 -13.7633 2.00000 47 -13.3841 2.00000 48 -13.3703 2.00000 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-4.0101 2.00000 151 -3.9481 2.00000 152 -3.9413 2.00000 153 -3.5146 2.00000 154 -3.4908 2.00000 155 -2.6664 2.00000 156 -2.5946 2.00000 157 -2.5894 2.00000 158 -2.4344 2.00000 159 -2.3717 1.99993 160 -2.2687 1.71038 161 -2.2473 1.35006 162 -1.3486 0.00000 163 -1.0599 0.00000 164 -0.3005 0.00000 165 0.1340 0.00000 166 0.6165 0.00000 167 0.9399 0.00000 168 1.0363 0.00000 169 1.2652 0.00000 170 1.3790 0.00000 171 1.4632 0.00000 172 2.0181 0.00000 173 2.0532 0.00000 174 2.3269 0.00000 175 2.3651 0.00000 176 2.5900 0.00000 177 2.6218 0.00000 178 2.6608 0.00000 179 3.0226 0.00000 180 3.0565 0.00000 181 3.2476 0.00000 182 3.2739 0.00000 183 3.2907 0.00000 184 3.5330 0.00000 185 3.5681 0.00000 186 3.6472 0.00000 187 3.6605 0.00000 188 3.6803 0.00000 189 3.8714 0.00000 190 3.8865 0.00000 191 4.0004 0.00000 192 4.0216 0.00000 193 4.0603 0.00000 194 4.1820 0.00000 195 4.2757 0.00000 196 4.3098 0.00000 197 4.3271 0.00000 198 4.4245 0.00000 199 4.4292 0.00000 200 4.5300 0.00000 201 4.5591 0.00000 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.9010414761 eV energy without entropy= -501.8489249567 energy(sigma->0) = -501.87498322 d Force = 0.4886238E-02[-0.101E-02, 0.108E-01] d Energy = 0.5287201E-02-0.401E-03 d Force =-0.1539389E+02[-0.153E+02,-0.155E+02] d Ewald =-0.1539377E+02-0.118E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2400019E-01 (-0.4619437E+00) number of electron 319.9999999 magnetization augmentation part 24.2849027 magnetization free energy = -0.496906889837E+03 energy without entropy= -0.496856102809E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1069315E-01 (-0.9611348E-02) number of electron 319.9999999 magnetization augmentation part 24.2480328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5832 0.5832 free energy = -0.496917582988E+03 energy without entropy= -0.496858232656E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) :-0.3333266E-01 (-0.1268321E-02) number of electron 319.9999999 magnetization augmentation part 24.3668009 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6252 1.1272 0.1232 free energy = -0.496950915646E+03 energy without entropy= -0.496929789560E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.3082357E-01 (-0.8609128E-03) number of electron 319.9999999 magnetization augmentation part 24.3334736 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6166 1.2039 0.1565 0.4895 free energy = -0.496920092081E+03 energy without entropy= -0.496885746231E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.4469883E-02 (-0.3377201E-02) number of electron 319.9999999 magnetization augmentation part 24.2615378 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7130 1.7019 0.9309 0.1419 0.0771 free energy = -0.496924561964E+03 energy without entropy= -0.496875583761E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.2242231E-02 (-0.3640409E-02) number of electron 319.9999999 magnetization augmentation part 24.1839509 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7450 2.1619 0.9765 0.3488 0.1624 0.0755 free energy = -0.496926804195E+03 energy without entropy= -0.496861570917E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1139836E-01 (-0.2246543E-03) number of electron 319.9999999 magnetization augmentation part 24.3014114 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7508 2.2994 0.9435 0.6774 0.3454 0.1639 0.0755 free energy = -0.496915405837E+03 energy without entropy= -0.496869593451E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.3178170E-03 (-0.3627084E-04) number of electron 319.9999999 magnetization augmentation part 24.2755005 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8564 2.5678 1.1270 1.1270 0.6355 0.2969 0.1649 0.0755 free energy = -0.496915088020E+03 energy without entropy= -0.496862000800E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1229272E-03 (-0.5188280E-05) number of electron 319.9999999 magnetization augmentation part 24.2709840 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9302 2.6054 1.3844 1.3844 0.9103 0.6065 0.3104 0.1648 0.0755 free energy = -0.496915210947E+03 energy without entropy= -0.496860973965E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.6060591E-04 (-0.1814435E-05) number of electron 319.9999999 magnetization augmentation part 24.2709840 magnetization free energy = -0.496915150342E+03 energy without entropy= -0.496861385405E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2082 2 -41.2082 3 -44.4036 4 -44.4036 5 -99.2583 6 -96.3041 7 -99.2583 8 -96.3052 9 -79.0779 10 -76.0978 11 -79.0779 12 -76.0971 13 -79.1769 14 -75.8612 15 -79.1769 16 -75.8617 17 -78.5703 18 -76.3538 19 -78.5703 20 -76.3548 21 -78.8472 22 -76.3211 23 -78.8472 24 -76.3212 25 -78.1378 26 -76.8137 27 -78.1378 28 -76.8137 29 -78.0608 30 -76.6125 31 -78.0608 32 -76.6126 33 -77.2385 34 -77.3540 35 -77.2384 36 -77.3542 37 -80.0079 38 -81.7052 39 -80.0079 40 -81.7052 41 -80.0062 42 -80.9381 43 -80.0062 44 -80.9381 45 -81.6394 46 -79.5157 47 -81.6394 48 -79.5157 49 -42.0851 50 -39.9071 51 -42.0851 52 -39.9069 53 -41.8218 54 -39.9959 55 -41.8218 56 -39.9960 57 -41.7253 58 -39.8744 59 -41.7253 60 -39.8743 61 -41.8905 62 -39.8834 63 -41.8904 64 -39.8837 65 -41.3254 66 -40.0619 67 -41.3254 68 -40.0622 69 -39.9696 70 -41.2733 71 -39.9694 72 -41.2733 73 -42.8769 74 -45.3403 75 -42.8769 76 -45.3403 77 -42.8038 78 -45.4459 79 -42.8038 80 -45.4459 81 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----------------------------------------------------------------------------------- -0.04157 -0.05578 15.16467 0.029615 0.061821 0.049812 3.56367 4.89452 15.16467 0.029615 0.061821 0.049812 6.76956 8.96326 21.06726 0.092436 0.138330 0.075739 3.16433 4.01296 21.06726 0.092436 0.138330 0.075739 3.21493 8.15463 18.41329 -0.010591 -0.097355 -0.033975 4.01670 1.83029 12.43801 -0.109205 -0.099764 0.057416 6.82016 3.20434 18.41329 -0.010591 -0.097355 -0.033975 0.41147 6.78059 12.43801 -0.109205 -0.099764 0.057416 0.73100 2.24017 18.74068 -0.146510 0.115225 0.081980 6.57816 7.79897 12.20412 0.116990 0.006596 -0.094319 4.33623 7.19046 18.74068 -0.146510 0.115225 0.081980 2.97292 2.84867 12.20412 0.116990 0.006596 -0.094319 3.15203 9.19317 19.52846 0.076472 -0.334364 0.014548 4.04015 0.77906 11.43653 -0.011693 -0.040204 -0.220480 6.75726 4.24288 19.52846 0.076472 -0.334364 0.014548 0.43492 5.72935 11.43653 -0.011693 -0.040204 -0.220480 3.51538 8.79569 17.14108 0.028093 0.175530 -0.211020 3.72337 1.18305 13.81968 0.033878 0.017146 0.012912 7.12062 3.84540 17.14108 0.028093 0.175530 -0.211020 0.11813 6.13335 13.81968 0.033878 0.017146 0.012912 1.93420 7.41148 18.39622 0.125690 0.008496 0.104519 5.36809 2.48800 12.56313 -0.156231 -0.066057 0.057053 5.53944 2.46118 18.39622 0.125690 0.008496 0.104519 1.76286 7.43829 12.56313 -0.156231 -0.066057 0.057053 1.48582 0.66150 16.40518 0.042919 0.021105 -0.037187 5.52577 9.16150 14.20490 -0.215967 -0.075766 0.092792 5.09105 5.61179 16.40518 0.042919 0.021105 -0.037187 1.92053 4.21120 14.20490 -0.215967 -0.075766 0.092792 2.45853 4.96979 17.00854 -0.074360 -0.059265 0.161137 4.93766 4.87430 13.68407 -0.027511 -0.072877 0.099468 6.06377 0.01949 17.00854 -0.074360 -0.059265 0.161137 1.33242 9.82459 13.68407 -0.027511 -0.072877 0.099468 0.20583 7.81173 15.82248 0.145563 0.167904 -0.038967 6.50882 1.94246 14.88862 0.234556 0.019048 -0.273242 3.81106 2.86143 15.82248 0.145563 0.167904 -0.038967 2.90359 6.89276 14.88862 0.234556 0.019048 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0.023534 0.002846 -0.004570 1.22171 4.88351 13.94649 0.051992 -0.046586 0.038796 1.63272 4.46463 16.85160 -0.091831 -0.006471 0.013681 5.80395 5.37075 13.71873 -0.099354 -0.041921 -0.035744 5.23795 9.41493 16.85160 -0.091831 -0.006471 0.013681 2.19872 0.42046 13.71873 -0.099354 -0.041921 -0.035744 2.16950 5.82715 17.38306 -0.014603 0.021741 -0.063097 5.06075 4.09821 13.06940 0.070067 0.193281 0.131397 5.77473 0.87685 17.38306 -0.014603 0.021741 -0.063097 1.45551 9.04851 13.06940 0.070067 0.193281 0.131397 1.09680 7.69357 16.19924 0.042752 -0.042896 -0.179671 6.17137 2.09704 13.93661 -0.050748 0.061249 0.299456 4.70204 2.74327 16.19924 0.042752 -0.042896 -0.179671 2.56614 7.04733 13.93661 -0.050748 0.061249 0.299456 0.19051 7.17786 15.02067 -0.092648 -0.039770 0.152923 7.14709 2.66233 15.05824 0.064562 -0.114647 -0.136038 3.79575 2.22756 15.02067 -0.092648 -0.039770 0.152923 3.54186 7.61262 15.05824 0.064562 -0.114647 -0.136038 0.75260 1.03779 19.76301 -0.025970 0.028435 -0.004496 0.59504 7.18282 22.72957 0.104940 0.005922 0.035011 4.35783 5.98809 19.76301 -0.025970 0.028435 -0.004496 4.20028 2.23252 22.72957 0.104940 0.005922 0.035011 1.86859 9.83768 20.09207 -0.037538 -0.033395 -0.039825 1.91901 8.01079 22.42965 0.018861 -0.023386 0.087574 5.47382 4.88738 20.09207 -0.037538 -0.033395 -0.039825 5.52424 3.06050 22.42965 0.018861 -0.023386 0.087574 0.84251 4.85621 20.08492 -0.048336 0.042187 0.111454 1.07223 2.90161 22.39646 -0.049773 -0.050748 -0.018826 4.44775 -0.09408 20.08492 -0.048336 0.042187 0.111454 4.67746 7.85190 22.39646 -0.049773 -0.050748 -0.018826 1.54677 6.16684 20.69373 0.034577 -0.002852 -0.114406 1.62391 1.74318 21.46499 -0.020851 0.024258 0.026770 5.15201 1.21654 20.69373 0.034577 -0.002852 -0.114406 5.22914 6.69348 21.46499 -0.020851 0.024258 0.026770 2.40643 5.12029 23.60547 -0.105917 -0.028581 -0.020447 2.35980 2.66716 18.98876 0.016824 0.037543 0.019774 6.01167 0.16999 23.60547 -0.105917 -0.028581 -0.020447 5.96503 7.61745 18.98876 0.016824 0.037543 0.019774 0.34950 0.20731 23.60218 0.078927 -0.018838 -0.062190 0.38276 7.70568 18.92319 -0.032291 -0.012884 -0.013647 3.95474 5.15761 23.60218 0.078927 -0.018838 -0.062190 3.98799 2.75538 18.92319 -0.032291 -0.012884 -0.013647 ----------------------------------------------------------------------------------- total drift: -0.009316 0.003698 0.032861 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.9371399042 eV energy without entropy= -501.8833749679 energy(sigma->0) = -501.91025744 d Force = 0.3580736E-01[ 0.288E-01, 0.428E-01] d Energy = 0.3609843E-01-0.291E-03 d Force =-0.9009101E+01[-0.893E+01,-0.908E+01] d Ewald =-0.9009414E+01 0.313E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.036098 1 .order -0.035807 -0.042794 -0.028820 (g-gl).g = 0.201E+00 g.g = 0.219E+00 gl.gl = 0.441E+00 g(Force) = 0.219E+00 g(Stress)= 0.000E+00 ortho =-0.879E-02 gamma = 0.45471 trial = 0.19898 opt step = 0.60936 (harmonic = 0.60936) maximal distance =0.02302462 next E = -501.966568 (d E = -0.06553) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1160206E-01 (-0.1961249E+01) number of electron 319.9999988 magnetization augmentation part 24.2716733 magnetization free energy = -0.496903608890E+03 energy without entropy= -0.496853603045E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.3780577E-01 (-0.4070047E-01) number of electron 319.9999988 magnetization augmentation part 24.2636986 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0589 1.0589 free energy = -0.496941414659E+03 energy without entropy= -0.496887345947E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.4211465E-01 (-0.4406986E-02) number of electron 319.9999988 magnetization augmentation part 24.3517131 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6690 1.1338 0.2043 free energy = -0.496983529311E+03 energy without entropy= -0.496964647320E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.4458507E-01 (-0.4501326E-02) number of electron 319.9999988 magnetization augmentation part 24.2828368 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6784 1.2455 0.6015 0.1880 free energy = -0.496938944244E+03 energy without entropy= -0.496892830021E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.4168084E-01 (-0.1639726E-01) number of electron 319.9999988 magnetization augmentation part 24.1503593 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7954 1.9786 0.9605 0.1754 0.0672 free energy = -0.496980625081E+03 energy without entropy= -0.496935813552E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.4280191E-01 (-0.8046191E-02) number of electron 319.9999988 magnetization augmentation part 24.2810391 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8135 2.1805 0.9659 0.6819 0.1725 0.0668 free energy = -0.496937823172E+03 energy without entropy= -0.496891321748E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.5042335E-03 (-0.2338198E-03) number of electron 319.9999988 magnetization augmentation part 24.2528783 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8378 2.4164 0.8872 0.8872 0.5990 0.1703 0.0668 free energy = -0.496938327406E+03 energy without entropy= -0.496883970415E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3968423E-03 (-0.1945139E-03) number of electron 319.9999988 magnetization augmentation part 24.2914375 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8882 2.5199 1.1342 1.1342 0.5963 0.5963 0.1698 0.0668 free energy = -0.496938724248E+03 energy without entropy= -0.496895049887E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2970130E-03 (-0.1467460E-03) number of electron 319.9999988 magnetization augmentation part 24.2420936 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8938 2.6458 1.2184 1.2184 0.8754 0.6885 0.0668 0.1692 0.2678 free energy = -0.496939021261E+03 energy without entropy= -0.496882114911E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.5565891E-03 (-0.7512339E-05) number of electron 319.9999988 magnetization augmentation part 24.2508862 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9723 2.5944 1.5258 1.5258 1.0459 0.8533 0.6168 0.3524 0.1694 0.0668 free energy = -0.496938464672E+03 energy without entropy= -0.496883349807E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5633930E-03 (-0.1618495E-04) number of electron 319.9999988 magnetization augmentation part 24.2705083 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9847 2.5936 1.9769 1.0509 1.0509 1.1038 0.8605 0.6270 0.1694 0.0668 0.3477 free energy = -0.496937901279E+03 energy without entropy= -0.496887667020E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1680302E-04 (-0.2513338E-05) number of electron 319.9999988 magnetization augmentation part 24.2705083 magnetization free energy = -0.496937918082E+03 energy without entropy= -0.496887515036E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1819 2 -41.1819 3 -44.3816 4 -44.3816 5 -99.2402 6 -96.3095 7 -99.2402 8 -96.3093 9 -79.1099 10 -76.1133 11 -79.1099 12 -76.1133 13 -79.1419 14 -75.8786 15 -79.1419 16 -75.8787 17 -78.5040 18 -76.3212 19 -78.5040 20 -76.3212 21 -78.8518 22 -76.3021 23 -78.8518 24 -76.3020 25 -78.1185 26 -76.7740 27 -78.1185 28 -76.7740 29 -78.0316 30 -76.5965 31 -78.0316 32 -76.5965 33 -77.1795 34 -77.3276 35 -77.1795 36 -77.3276 37 -80.0163 38 -81.6870 39 -80.0163 40 -81.6870 41 -79.9840 42 -80.9290 43 -79.9840 44 -80.9290 45 -81.6418 46 -79.4748 47 -81.6418 48 -79.4748 49 -42.1031 50 -39.7921 51 -42.1032 52 -39.7922 53 -41.7681 54 -40.0004 55 -41.7681 56 -40.0003 57 -41.6754 58 -39.8201 59 -41.6754 60 -39.8201 61 -41.8945 62 -39.8942 63 -41.8945 64 -39.8940 65 -41.3678 66 -40.0455 67 -41.3678 68 -40.0454 69 -39.8538 70 -41.3101 71 -39.8537 72 -41.3102 73 -42.8561 74 -45.2981 75 -42.8561 76 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----------------------------------------------------------------------------------- -0.04417 -0.05680 15.16431 -0.002935 0.045584 0.047516 3.56106 4.89349 15.16431 -0.002935 0.045584 0.047516 6.77119 8.96946 21.06483 0.078988 0.112506 0.050598 3.16595 4.01916 21.06483 0.078988 0.112506 0.050598 3.21491 8.15074 18.41848 0.042787 0.338590 -0.312644 4.01717 1.83192 12.43629 0.008580 -0.126087 0.226576 6.82014 3.20045 18.41848 0.042787 0.338590 -0.312644 0.41194 6.78221 12.43629 0.008580 -0.126087 0.226576 0.73351 2.24740 18.74502 0.006454 -0.050650 0.088949 6.58177 7.80577 12.20842 0.147159 -0.065380 -0.086108 4.33875 7.19769 18.74502 0.006454 -0.050650 0.088949 2.97654 2.85548 12.20842 0.147159 -0.065380 -0.086108 3.14946 9.18682 19.53717 0.083739 -0.296500 0.042602 4.03880 0.77561 11.43881 -0.019256 0.097637 -0.085007 6.75469 4.23653 19.53717 0.083739 -0.296500 0.042602 0.43357 5.72591 11.43881 -0.019256 0.097637 -0.085007 3.51366 8.80329 17.14336 -0.049701 -0.030531 0.108555 3.72707 1.18522 13.83006 0.014013 0.104087 -0.239853 7.11889 3.85299 17.14336 -0.049701 -0.030531 0.108555 0.12184 6.13551 13.83006 0.014013 0.104087 -0.239853 1.94001 7.40612 18.40739 0.011028 -0.083264 0.059179 5.37359 2.49132 12.56465 -0.357426 -0.190331 0.016707 5.54525 2.45582 18.40739 0.011028 -0.083264 0.059179 1.76835 7.44161 12.56465 -0.357426 -0.190331 0.016707 1.48111 0.66067 16.40534 0.140272 -0.059028 -0.104765 5.51529 9.16072 14.21037 0.023172 -0.375070 -0.103358 5.08634 5.61097 16.40534 0.140272 -0.059028 -0.104765 1.91005 4.21043 14.21037 0.023172 -0.375070 -0.103358 2.46030 4.97107 17.00507 -0.094480 -0.171562 0.142410 4.93720 4.87517 13.68593 0.073169 0.080533 0.175801 6.06553 0.02077 17.00507 -0.094480 -0.171562 0.142410 1.33196 9.82547 13.68593 0.073169 0.080533 0.175801 0.20627 7.81081 15.82477 -0.221864 0.138250 -0.291333 6.50593 1.94593 14.88881 0.067016 -0.254652 -0.248456 3.81151 2.86051 15.82477 -0.221864 0.138250 -0.291333 2.90070 6.89622 14.88881 0.067016 -0.254652 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7.19352 22.72823 0.136514 0.062929 -0.070699 4.35723 5.99492 19.76067 0.009004 -0.023209 0.063405 4.19622 2.24323 22.72823 0.136514 0.062929 -0.070699 1.86295 9.84027 20.09506 0.038391 -0.066944 -0.071883 1.92113 8.01004 22.42979 -0.073715 -0.038396 0.014306 5.46819 4.88997 20.09506 0.038391 -0.066944 -0.071883 5.52637 3.05974 22.42979 -0.073715 -0.038396 0.014306 0.83244 4.84624 20.09800 0.004585 0.081830 0.141476 1.07908 2.89746 22.38875 0.114749 -0.109689 -0.079538 4.43768 -0.10405 20.09800 0.004585 0.081830 0.141476 4.68431 7.84775 22.38875 0.114749 -0.109689 -0.079538 1.55028 6.16707 20.67754 0.024333 -0.022080 -0.127033 1.63158 1.73866 21.46119 -0.004212 0.006454 -0.003678 5.15552 1.21678 20.67754 0.024333 -0.022080 -0.127033 5.23681 6.68896 21.46119 -0.004212 0.006454 -0.003678 2.40623 5.11183 23.60785 -0.028104 -0.020456 -0.075991 2.35528 2.66664 18.98820 0.239382 0.072857 0.141223 6.01146 0.16154 23.60785 -0.028104 -0.020456 -0.075991 5.96051 7.61694 18.98820 0.239382 0.072857 0.141223 0.35030 0.20605 23.60049 0.068226 -0.019280 -0.064008 0.38564 7.70587 18.92200 -0.064288 -0.014819 -0.019589 3.95554 5.15635 23.60049 0.068226 -0.019280 -0.064008 3.99088 2.75557 18.92200 -0.064288 -0.014819 -0.019589 ----------------------------------------------------------------------------------- total drift: -0.009505 -0.001809 0.009394 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.9673784244 eV energy without entropy= -501.9169753783 energy(sigma->0) = -501.94217690 d Force = 0.3063733E-01[ 0.184E-02, 0.594E-01] d Energy = 0.3023852E-01 0.399E-03 d Force =-0.1809691E+02[-0.178E+02,-0.184E+02] d Ewald =-0.1809940E+02 0.249E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.3022597E-01 (-0.7688800E+00) number of electron 319.9999974 magnetization augmentation part 24.2795370 magnetization free energy = -0.496968127244E+03 energy without entropy= -0.496920063634E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.3086079E-01 (-0.1446962E-01) number of electron 319.9999974 magnetization augmentation part 24.1522666 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1266 0.1266 free energy = -0.496998988032E+03 energy without entropy= -0.496933285661E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1191201E-01 (-0.2169357E-02) number of electron 319.9999974 magnetization augmentation part 24.3263095 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5058 0.9486 0.0630 free energy = -0.496987076025E+03 energy without entropy= -0.496955974378E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.6090444E-02 (-0.1681059E-03) number of electron 319.9999974 magnetization augmentation part 24.2884142 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0620 0.0636 0.9791 2.1433 free energy = -0.496980985581E+03 energy without entropy= -0.496936024382E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.3117247E-04 (-0.2293419E-03) number of electron 319.9999974 magnetization augmentation part 24.2524872 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0031 2.1967 0.0636 0.9643 0.7876 free energy = -0.496980954409E+03 energy without entropy= -0.496926404634E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1998124E-04 (-0.2602029E-03) number of electron 319.9999974 magnetization augmentation part 24.2671035 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8406 2.2179 0.9250 0.9250 0.0636 0.0716 free energy = -0.496980974390E+03 energy without entropy= -0.496930210227E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.4696164E-03 (-0.1856397E-03) number of electron 319.9999974 magnetization augmentation part 24.2698689 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8291 2.3238 0.8360 0.8414 0.8414 0.0636 0.0683 free energy = -0.496980504773E+03 energy without entropy= -0.496930079657E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.7013146E-05 (-0.3889106E-05) number of electron 319.9999974 magnetization augmentation part 24.2698689 magnetization free energy = -0.496980511787E+03 energy without entropy= -0.496929944968E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1943 2 -41.1943 3 -44.3771 4 -44.3771 5 -99.2413 6 -96.3011 7 -99.2413 8 -96.3016 9 -79.0978 10 -76.1002 11 -79.0978 12 -76.1003 13 -79.1366 14 -75.8656 15 -79.1366 16 -75.8652 17 -78.5422 18 -76.3264 19 -78.5422 20 -76.3269 21 -78.8432 22 -76.2857 23 -78.8432 24 -76.2856 25 -78.1371 26 -76.7797 27 -78.1371 28 -76.7796 29 -78.0437 30 -76.6149 31 -78.0437 32 -76.6149 33 -77.1822 34 -77.3561 35 -77.1821 36 -77.3562 37 -80.0275 38 -81.6786 39 -80.0275 40 -81.6786 41 -79.9821 42 -80.9165 43 -79.9821 44 -80.9165 45 -81.6371 46 -79.4632 47 -81.6371 48 -79.4632 49 -42.1021 50 -39.8040 51 -42.1021 52 -39.8038 53 -41.7998 54 -39.9926 55 -41.7998 56 -39.9926 57 -41.6966 58 -39.8551 59 -41.6966 60 -39.8551 61 -41.8968 62 -39.9160 63 -41.8968 64 -39.9161 65 -41.3203 66 -40.1069 67 -41.3203 68 -40.1070 69 -39.8602 70 -41.3079 71 -39.8600 72 -41.3079 73 -42.8558 74 -45.2902 75 -42.8558 76 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0.069228 0.100041 0.35153 0.20511 23.59879 0.061114 -0.019572 -0.046628 0.38659 7.70581 18.92109 -0.053022 -0.017442 -0.049236 3.95677 5.15540 23.59879 0.061114 -0.019572 -0.046628 3.99183 2.75552 18.92109 -0.053022 -0.017442 -0.049236 ----------------------------------------------------------------------------------- total drift: -0.009697 -0.000995 0.005634 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.0131702720 eV energy without entropy= -501.9626034533 energy(sigma->0) = -501.98788686 d Force = 0.4556448E-01[ 0.386E-01, 0.526E-01] d Energy = 0.4579185E-01-0.227E-03 d Force =-0.9560731E+01[-0.938E+01,-0.974E+01] d Ewald =-0.9560547E+01-0.184E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.045792 1 .order -0.045564 -0.052555 -0.038574 (g-gl).g = 0.223E+00 g.g = 0.220E+00 gl.gl = 0.219E+00 g(Force) = 0.220E+00 g(Stress)= 0.000E+00 ortho = 0.447E-02 gamma = 1.01812 trial = 0.23408 opt step = 0.87991 (harmonic = 0.87991) maximal distance =0.04450281 next E = -502.066154 (d E = -0.09878) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5359536E-01 (-0.5853670E+01) number of electron 319.9999954 magnetization augmentation part 24.2905938 magnetization free energy = -0.496926909413E+03 energy without entropy= -0.496882564789E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1883106E+00 (-0.1126930E+00) number of electron 319.9999955 magnetization augmentation part 24.0762851 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2265 0.2265 free energy = -0.497115219990E+03 energy without entropy= -0.497059453184E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.4243577E-01 (-0.5452489E-01) number of electron 319.9999954 magnetization augmentation part 24.3545196 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5312 0.9476 0.1149 free energy = -0.497072784216E+03 energy without entropy= -0.497051398311E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2870687E-01 (-0.1674699E-02) number of electron 319.9999954 magnetization augmentation part 24.3391889 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8580 0.1208 0.9651 1.4880 free energy = -0.497044077348E+03 energy without entropy= -0.497022245186E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) :-0.3861296E-01 (-0.1224976E-01) number of electron 319.9999954 magnetization augmentation part 24.1463947 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8262 2.1186 0.9631 0.1116 0.1116 free energy = -0.497082690313E+03 energy without entropy= -0.497040197393E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.4675397E-01 (-0.7357829E-02) number of electron 319.9999954 magnetization augmentation part 24.1703144 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7947 2.2396 0.9293 0.5879 0.1200 0.0969 free energy = -0.497035936342E+03 energy without entropy= -0.496971104060E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1039432E-01 (-0.7983647E-03) number of electron 319.9999954 magnetization augmentation part 24.3051591 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8331 2.3342 0.8408 0.8408 0.7660 0.1201 0.0965 free energy = -0.497025542021E+03 energy without entropy= -0.496988659318E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1206286E-03 (-0.1289127E-03) number of electron 319.9999954 magnetization augmentation part 24.2322208 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9124 2.4379 1.2299 1.2299 0.8510 0.4215 0.1202 0.0964 free energy = -0.497025662650E+03 energy without entropy= -0.496967654193E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1475511E-02 (-0.4127125E-04) number of electron 319.9999954 magnetization augmentation part 24.2515052 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9875 2.5666 1.4814 1.4814 0.8882 0.7698 0.4958 0.1202 0.0964 free energy = -0.497024187138E+03 energy without entropy= -0.496970054973E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5448747E-03 (-0.9648847E-04) number of electron 319.9999954 magnetization augmentation part 24.2630494 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0038 2.5828 1.6311 1.2743 1.0393 1.0393 0.7787 0.4722 0.1202 0.0964 free energy = -0.497023642264E+03 energy without entropy= -0.496972306501E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1027672E-03 (-0.3776904E-04) number of electron 319.9999954 magnetization augmentation part 24.2693422 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9855 2.5598 1.7572 1.2486 1.2486 1.0111 0.6658 0.6658 0.4816 0.1202 0.0964 free energy = -0.497023539496E+03 energy without entropy= -0.496973931241E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.1668335E-04 (-0.6541969E-05) number of electron 319.9999954 magnetization augmentation part 24.2693422 magnetization free energy = -0.497023522813E+03 energy without entropy= -0.496975194133E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2413 2 -41.2413 3 -44.3653 4 -44.3653 5 -99.2551 6 -96.2890 7 -99.2551 8 -96.2898 9 -79.0734 10 -76.0716 11 -79.0734 12 -76.0712 13 -79.1271 14 -75.8398 15 -79.1271 16 -75.8401 17 -78.6583 18 -76.3533 19 -78.6583 20 -76.3535 21 -78.8269 22 -76.2510 23 -78.8270 24 -76.2510 25 -78.2017 26 -76.8039 27 -78.2017 28 -76.8039 29 -78.0872 30 -76.6759 31 -78.0872 32 -76.6759 33 -77.1948 34 -77.4429 35 -77.1950 36 -77.4427 37 -80.0610 38 -81.6539 39 -80.0610 40 -81.6539 41 -79.9721 42 -80.8807 43 -79.9721 44 -80.8807 45 -81.6202 46 -79.4339 47 -81.6202 48 -79.4339 49 -42.1116 50 -39.8404 51 -42.1116 52 -39.8406 53 -41.9012 54 -39.9780 55 -41.9012 56 -39.9780 57 -41.7665 58 -39.9621 59 -41.7665 60 -39.9620 61 -41.9120 62 -39.9828 63 -41.9120 64 -39.9826 65 -41.1833 66 -40.2932 67 -41.1834 68 -40.2929 69 -39.8877 70 -41.2859 71 -39.8879 72 -41.2858 73 -42.8605 74 -45.2630 75 -42.8605 76 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7.61891 18.99296 0.105284 0.058938 -0.011605 0.35494 0.20249 23.59410 0.028547 -0.021173 -0.009617 0.38921 7.70565 18.91858 -0.021482 -0.025700 -0.130336 3.96018 5.15278 23.59410 0.028547 -0.021173 -0.009617 3.99445 2.75536 18.91858 -0.021482 -0.025700 -0.130336 ----------------------------------------------------------------------------------- total drift: -0.017279 -0.005198 0.008154 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.0642128912 eV energy without entropy= -502.0158842112 energy(sigma->0) = -502.04004855 d Force = 0.4961720E-01[-0.719E-02, 0.106E+00] d Energy = 0.5104262E-01-0.143E-02 d Force =-0.2453880E+02[-0.232E+02,-0.259E+02] d Ewald =-0.2453306E+02-0.574E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2340744E-01 (-0.1062095E+01) number of electron 319.9999948 magnetization augmentation part 24.3144664 magnetization free energy = -0.497046946941E+03 energy without entropy= -0.497008719064E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2370571E+00 (-0.2445203E-01) number of electron 319.9999948 magnetization augmentation part 24.0608631 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1572 0.1572 free energy = -0.497284004062E+03 energy without entropy= -0.497229290645E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2198471E+00 (-0.2287186E-01) number of electron 319.9999948 magnetization augmentation part 24.3106492 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5749 1.0236 0.1262 free energy = -0.497064156930E+03 energy without entropy= -0.497025798834E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.5492703E-02 (-0.2307197E-02) number of electron 319.9999948 magnetization augmentation part 24.2373951 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4448 1.0588 0.1647 0.1108 free energy = -0.497069649633E+03 energy without entropy= -0.497015032300E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) : 0.9154163E-03 (-0.1495311E-01) number of electron 319.9999948 magnetization augmentation part 24.2489368 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7028 1.6713 0.9528 0.1229 0.0643 free energy = -0.497068734217E+03 energy without entropy= -0.497016140420E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4175331E-02 (-0.8945788E-03) number of electron 319.9999948 magnetization augmentation part 24.3396209 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8343 2.3972 0.8645 0.7240 0.1217 0.0643 free energy = -0.497072909547E+03 energy without entropy= -0.497047528674E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.9751850E-02 (-0.1775390E-03) number of electron 319.9999948 magnetization augmentation part 24.2908269 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8677 2.4065 0.8962 0.8588 0.8588 0.1217 0.0643 free energy = -0.497063157697E+03 energy without entropy= -0.497018051799E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.5341943E-04 (-0.3646460E-04) number of electron 319.9999948 magnetization augmentation part 24.2908269 magnetization free energy = -0.497063104277E+03 energy without entropy= -0.497016663203E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2462 2 -41.2462 3 -44.3718 4 -44.3718 5 -99.2552 6 -96.2783 7 -99.2552 8 -96.2783 9 -79.0684 10 -76.0512 11 -79.0684 12 -76.0512 13 -79.1403 14 -75.8277 15 -79.1403 16 -75.8273 17 -78.6480 18 -76.3586 19 -78.6480 20 -76.3583 21 -78.8272 22 -76.2493 23 -78.8271 24 -76.2493 25 -78.2001 26 -76.8199 27 -78.2001 28 -76.8199 29 -78.0880 30 -76.6932 31 -78.0880 32 -76.6933 33 -77.2037 34 -77.4422 35 -77.2036 36 -77.4424 37 -80.0822 38 -81.6493 39 -80.0822 40 -81.6493 41 -79.9811 42 -80.8750 43 -79.9811 44 -80.8750 45 -81.6164 46 -79.4285 47 -81.6164 48 -79.4285 49 -42.1294 50 -39.8783 51 -42.1294 52 -39.8783 53 -41.8876 54 -39.9712 55 -41.8876 56 -39.9712 57 -41.7677 58 -39.9978 59 -41.7677 60 -39.9978 61 -41.9063 62 -39.9835 63 -41.9063 64 -39.9835 65 -41.2174 66 -40.2300 67 -41.2172 68 -40.2301 69 -39.9006 70 -41.2973 71 -39.9004 72 -41.2974 73 -42.8726 74 -45.2778 75 -42.8727 76 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0.059538 0.056000 -0.046518 0.35666 0.20117 23.59204 -0.001085 -0.021936 -0.004227 0.39008 7.70532 18.91617 -0.035454 -0.024087 -0.122345 3.96189 5.15147 23.59204 -0.001085 -0.021936 -0.004227 3.99532 2.75503 18.91617 -0.035454 -0.024087 -0.122345 ----------------------------------------------------------------------------------- total drift: -0.020068 -0.012641 -0.017510 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.1063546318 eV energy without entropy= -502.0599135572 energy(sigma->0) = -502.08313409 d Force = 0.4230373E-01[ 0.329E-01, 0.517E-01] d Energy = 0.4214174E-01 0.162E-03 d Force =-0.1655248E+02[-0.163E+02,-0.168E+02] d Ewald =-0.1655302E+02 0.541E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.042142 1 .order -0.042304 -0.051729 -0.032878 (g-gl).g = 0.273E+00 g.g = 0.252E+00 gl.gl = 0.220E+00 g(Force) = 0.252E+00 g(Stress)= 0.000E+00 ortho =-0.111E-01 gamma = 1.24137 trial = 0.21685 opt step = 0.59507 (harmonic = 0.59507) maximal distance =0.03604174 next E = -502.135188 (d E = -0.07097) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2584124E-01 (-0.3228296E+01) number of electron 319.9999972 magnetization augmentation part 24.3424940 magnetization free energy = -0.497037316461E+03 energy without entropy= -0.497005515474E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4013092E+00 (-0.7099541E-01) number of electron 319.9999971 magnetization augmentation part 24.0211315 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1957 0.1957 free energy = -0.497438625703E+03 energy without entropy= -0.497370997998E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3417318E+00 (-0.4044014E-01) number of electron 319.9999972 magnetization augmentation part 24.3514559 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5888 1.0336 0.1439 free energy = -0.497096893945E+03 energy without entropy= -0.497070953594E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.4383444E-03 (-0.2969212E-02) number of electron 319.9999972 magnetization augmentation part 24.2308816 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5112 1.0643 0.1343 0.3348 free energy = -0.497096455600E+03 energy without entropy= -0.497038383530E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) :-0.2289907E-01 (-0.4120315E-01) number of electron 319.9999972 magnetization augmentation part 24.2281436 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7286 1.7125 0.9804 0.1375 0.0839 free energy = -0.497119354667E+03 energy without entropy= -0.497072614336E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1913733E-02 (-0.8752786E-03) number of electron 319.9999972 magnetization augmentation part 24.3583827 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8623 2.4109 0.8395 0.8395 0.1353 0.0863 free energy = -0.497117440934E+03 energy without entropy= -0.497096685727E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1894448E-01 (-0.5517713E-03) number of electron 319.9999972 magnetization augmentation part 24.3485973 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8893 2.4066 0.9441 0.8816 0.8816 0.1355 0.0862 free energy = -0.497098496456E+03 energy without entropy= -0.497074025886E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.9808905E-02 (-0.1307647E-03) number of electron 319.9999972 magnetization augmentation part 24.3096199 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9196 2.4607 1.0335 1.0335 0.8438 0.8438 0.1355 0.0862 free energy = -0.497088687551E+03 energy without entropy= -0.497046638804E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.4221709E-03 (-0.7901904E-04) number of electron 319.9999972 magnetization augmentation part 24.2982395 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9299 2.3904 1.0543 1.0543 0.9765 0.9765 0.7656 0.1355 0.0862 free energy = -0.497088265380E+03 energy without entropy= -0.497041927705E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.7390627E-06 (-0.4675049E-05) number of electron 319.9999972 magnetization augmentation part 24.2982395 magnetization free energy = -0.497088266119E+03 energy without entropy= -0.497041806036E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2503 2 -41.2502 3 -44.3869 4 -44.3869 5 -99.2553 6 -96.2586 7 -99.2552 8 -96.2594 9 -79.0600 10 -76.0151 11 -79.0600 12 -76.0152 13 -79.1626 14 -75.8133 15 -79.1626 16 -75.8131 17 -78.6301 18 -76.3633 19 -78.6300 20 -76.3642 21 -78.8277 22 -76.2449 23 -78.8276 24 -76.2448 25 -78.1945 26 -76.8388 27 -78.1947 28 -76.8387 29 -78.0856 30 -76.7198 31 -78.0855 32 -76.7198 33 -77.2091 34 -77.4323 35 -77.2085 36 -77.4331 37 -80.1195 38 -81.6445 39 -80.1195 40 -81.6445 41 -79.9936 42 -80.8663 43 -79.9936 44 -80.8664 45 -81.6116 46 -79.4191 47 -81.6116 48 -79.4191 49 -42.1576 50 -39.9380 51 -42.1577 52 -39.9373 53 -41.8580 54 -39.9525 55 -41.8581 56 -39.9527 57 -41.7668 58 -40.0589 59 -41.7668 60 -40.0587 61 -41.8919 62 -39.9767 63 -41.8919 64 -39.9774 65 -41.2638 66 -40.1102 67 -41.2631 68 -40.1115 69 -39.9139 70 -41.2948 71 -39.9128 72 -41.2956 73 -42.8970 74 -45.3071 75 -42.8970 76 -45.3071 77 -42.8809 78 -45.4731 79 -42.8809 80 -45.4731 81 -42.6043 82 -44.9273 83 -42.6043 84 -44.9273 85 -43.8886 86 -43.7142 87 -43.8886 88 -43.7142 89 -45.3781 90 -42.7328 91 -45.3781 92 -42.7329 93 -45.3493 94 -42.6000 95 -45.3493 96 -42.6000 E-fermi : -2.1682 XC(G=0): -4.4039 alpha+bet : -3.1374 Fermi energy: 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----------------------------------------------------------------------------------- total drift: -0.017885 -0.011095 -0.007069 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.1356506692 eV energy without entropy= -502.0891905858 energy(sigma->0) = -502.11242063 d Force = 0.2968229E-01[ 0.202E-02, 0.573E-01] d Energy = 0.2929604E-01 0.386E-03 d Force =-0.2768767E+02[-0.269E+02,-0.284E+02] d Ewald =-0.2768963E+02 0.196E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2993308E-01 (-0.7384509E+00) number of electron 319.9999986 magnetization augmentation part 24.3042370 magnetization free energy = -0.497118198456E+03 energy without entropy= -0.497075745751E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.7440007E-01 (-0.1617775E-01) number of electron 319.9999984 magnetization augmentation part 24.0915074 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1242 0.1242 free energy = -0.497192598523E+03 energy without entropy= -0.497133896203E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.5163942E-01 (-0.2407125E-01) number of electron 319.9999986 magnetization augmentation part 24.3474213 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5581 1.0439 0.0723 free energy = -0.497140959107E+03 energy without entropy= -0.497116855175E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4264231E-02 (-0.3306495E-02) number of electron 319.9999986 magnetization augmentation part 24.3274116 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4354 1.0688 0.0741 0.1633 free energy = -0.497136694876E+03 energy without entropy= -0.497105483236E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) : 0.2969039E-02 (-0.5881568E-02) number of electron 319.9999986 magnetization augmentation part 24.3190253 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8001 2.0420 0.9887 0.0733 0.0965 free energy = -0.497133725837E+03 energy without entropy= -0.497098200700E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.3019822E-02 (-0.1123259E-02) number of electron 319.9999986 magnetization augmentation part 24.2778214 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8747 2.2730 0.9655 0.9655 0.0732 0.0960 free energy = -0.497130706015E+03 energy without entropy= -0.497080352267E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2734509E-03 (-0.1098814E-03) number of electron 319.9999986 magnetization augmentation part 24.2896645 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8971 2.2417 1.0510 1.0510 0.8697 0.0733 0.0959 free energy = -0.497130432564E+03 energy without entropy= -0.497083262689E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1364303E-04 (-0.1664468E-04) number of electron 319.9999986 magnetization augmentation part 24.2896645 magnetization free energy = -0.497130418921E+03 energy without entropy= -0.497083622896E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2535 2 -41.2535 3 -44.3817 4 -44.3817 5 -99.2610 6 -96.2532 7 -99.2610 8 -96.2542 9 -79.0919 10 -76.0308 11 -79.0919 12 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3.96550 5.14791 23.58716 -0.055907 -0.025629 0.007783 3.99659 2.75391 18.90872 -0.041920 -0.009456 -0.081954 ----------------------------------------------------------------------------------- total drift: -0.012591 -0.009748 0.002470 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.1795679946 eV energy without entropy= -502.1327719698 energy(sigma->0) = -502.15616998 d Force = 0.4384339E-01[ 0.344E-01, 0.533E-01] d Energy = 0.4391733E-01-0.739E-04 d Force =-0.3813171E+01[-0.366E+01,-0.397E+01] d Ewald =-0.3813217E+01 0.464E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.043917 1 .order -0.043843 -0.053302 -0.034385 (g-gl).g = 0.132E+00 g.g = 0.179E+00 gl.gl = 0.252E+00 g(Force) = 0.179E+00 g(Stress)= 0.000E+00 ortho = 0.535E-02 gamma = 0.52302 trial = 0.29250 opt step = 0.82415 (harmonic = 0.82415) maximal distance =0.02931090 next E = -502.210744 (d E = -0.07509) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1224888E-01 (-0.2434413E+01) number of electron 320.0000005 magnetization augmentation part 24.2992657 magnetization free energy = -0.497118183689E+03 energy without entropy= -0.497078000310E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1424149E+00 (-0.5246336E-01) number of electron 320.0000003 magnetization augmentation part 24.0667240 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2123 0.2123 free energy = -0.497260598562E+03 energy without entropy= -0.497206669977E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) : 0.6048235E-01 (-0.5018584E-01) number of electron 320.0000006 magnetization augmentation part 24.3486394 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5599 1.0090 0.1108 free energy = -0.497200116209E+03 energy without entropy= -0.497181109595E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.4374933E-02 (-0.2677980E-01) number of electron 320.0000006 magnetization augmentation part 24.3411984 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4864 1.0842 0.1187 0.2564 free energy = -0.497204491142E+03 energy without entropy= -0.497186654616E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) : 0.2595615E-01 (-0.7542003E-02) number of electron 320.0000006 magnetization augmentation part 24.3370972 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8291 1.9933 0.9698 0.1153 0.2379 free energy = -0.497178534995E+03 energy without entropy= -0.497157861895E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1924111E-01 (-0.9919358E-03) number of electron 320.0000005 magnetization augmentation part 24.2652273 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9186 2.3152 0.9590 0.9590 0.1152 0.2447 free energy = -0.497159293886E+03 energy without entropy= -0.497109233835E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3298851E-03 (-0.6205777E-03) number of electron 320.0000005 magnetization augmentation part 24.2853271 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8704 2.2702 0.9251 0.9251 0.7395 0.1152 0.2477 free energy = -0.497159623771E+03 energy without entropy= -0.497115378391E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.5835914E-03 (-0.2252097E-02) number of electron 320.0000005 magnetization augmentation part 24.2716846 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8121 2.2778 0.6907 0.6907 0.9408 0.7193 0.1152 0.2502 free energy = -0.497160207363E+03 energy without entropy= -0.497112203207E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1603679E-02 (-0.5331829E-02) number of electron 320.0000005 magnetization augmentation part 24.2934582 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9665 2.3761 1.3933 1.3933 0.9513 0.9513 0.1152 0.2631 0.2880 free energy = -0.497161811042E+03 energy without entropy= -0.497122082197E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2656351E-02 (-0.2186052E-03) number of electron 320.0000005 magnetization augmentation part 24.2899021 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9802 2.4980 1.7024 1.0230 1.0230 1.1139 0.7938 0.1152 0.2625 0.2900 free energy = -0.497159154691E+03 energy without entropy= -0.497116137698E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.9236176E-04 (-0.1363848E-04) number of electron 320.0000005 magnetization augmentation part 24.2899021 magnetization free energy = -0.497159062329E+03 energy without entropy= 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5.28317 6.66919 21.43808 0.065857 -0.013280 -0.074553 2.40017 5.06301 23.61490 0.118434 0.009898 -0.035479 2.36037 2.67640 18.99496 0.340338 0.115676 0.190275 6.00540 0.11271 23.61490 0.118434 0.009898 -0.035479 5.96560 7.62669 18.99496 0.340338 0.115676 0.190275 0.36138 0.19530 23.58480 -0.086670 -0.027103 -0.003092 0.39093 7.70323 18.90282 -0.014470 0.012928 -0.027587 3.96661 5.14559 23.58480 -0.086670 -0.027103 -0.003092 3.99617 2.75293 18.90282 -0.014470 0.012928 -0.027587 ----------------------------------------------------------------------------------- total drift: -0.010824 -0.003276 0.000154 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.2112928803 eV energy without entropy= -502.1652526645 energy(sigma->0) = -502.18827277 d Force = 0.3153448E-01[ 0.570E-03, 0.625E-01] d Energy = 0.3172489E-01-0.190E-03 d Force =-0.6145462E+01[-0.564E+01,-0.665E+01] d Ewald =-0.6145333E+01-0.129E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2637891E-01 (-0.4741522E+00) number of electron 320.0000013 magnetization augmentation part 24.2769640 magnetization free energy = -0.497185533603E+03 energy without entropy= -0.497140081222E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1150313E-01 (-0.1050793E-01) number of electron 320.0000013 magnetization augmentation part 24.2880295 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3599 0.3599 free energy = -0.497197036737E+03 energy without entropy= -0.497157196694E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) :-0.1877949E-01 (-0.2614094E-01) number of electron 320.0000013 magnetization augmentation part 24.2230262 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4828 0.8831 0.0825 free energy = -0.497215816226E+03 energy without entropy= -0.497169137147E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) : 0.6105942E-02 (-0.5994225E-03) number of electron 320.0000014 magnetization augmentation part 24.3338652 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3972 0.9848 0.1271 0.0798 free energy = -0.497209710284E+03 energy without entropy= -0.497189088637E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.1617294E-01 (-0.7220921E-03) number of electron 320.0000013 magnetization augmentation part 24.2971112 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7381 1.7981 0.9215 0.1506 0.0820 free energy = -0.497193537340E+03 energy without entropy= -0.497155167947E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.2877110E-02 (-0.2730176E-03) number of electron 320.0000013 magnetization augmentation part 24.2282075 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8095 2.2813 0.9461 0.5749 0.0821 0.1633 free energy = -0.497196414450E+03 energy without entropy= -0.497138765682E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1548014E-02 (-0.9212629E-03) number of electron 320.0000014 magnetization augmentation part 24.3070826 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7950 2.3305 0.8874 0.8874 0.4165 0.0821 0.1662 free energy = -0.497194866436E+03 energy without entropy= -0.497160767584E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1943491E-02 (-0.6139187E-04) number of electron 320.0000013 magnetization augmentation part 24.2825007 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8908 2.4969 1.1761 1.1761 0.7581 0.3799 0.0821 0.1663 free energy = -0.497192922945E+03 energy without entropy= -0.497149202011E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2285033E-03 (-0.5148517E-04) number of electron 320.0000013 magnetization augmentation part 24.2664422 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9467 2.6431 1.3678 1.3678 0.7552 0.7552 0.4365 0.0821 0.1662 free energy = -0.497193151448E+03 energy without entropy= -0.497144354414E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.2294672E-03 (-0.1021793E-04) number of electron 320.0000013 magnetization augmentation part 24.2747335 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0815 3.0317 1.9474 1.3950 0.9013 0.9013 0.8882 0.4203 0.0821 0.1662 free energy = -0.497192921981E+03 energy without entropy= -0.497146594129E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1494504E-05 (-0.1394754E-05) number of electron 320.0000013 magnetization augmentation part 24.2747335 magnetization free energy = -0.497192923476E+03 energy without entropy= -0.497146697633E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2630 2 -41.2630 3 -44.3737 4 -44.3737 5 -99.2814 6 -96.2400 7 -99.2814 8 -96.2407 9 -79.1531 10 -76.0450 11 -79.1531 12 -76.0441 13 -79.1461 14 -75.7604 15 -79.1462 16 -75.7612 17 -78.6498 18 -76.3485 19 -78.6498 20 -76.3489 21 -78.8413 22 -76.1902 23 -78.8413 24 -76.1909 25 -78.1889 26 -76.9001 27 -78.1889 28 -76.9001 29 -78.1189 30 -76.6986 31 -78.1189 32 -76.6987 33 -77.2754 34 -77.4061 35 -77.2754 36 -77.4062 37 -80.1322 38 -81.5863 39 -80.1322 40 -81.5863 41 -79.9915 42 -80.8518 43 -79.9915 44 -80.8518 45 -81.5907 46 -79.4219 47 -81.5907 48 -79.4219 49 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1.71779 21.43557 0.061879 0.009150 -0.052928 5.17882 1.19335 20.55546 0.007389 -0.085228 -0.117495 5.28748 6.66809 21.43557 0.061879 0.009150 -0.052928 2.40060 5.05965 23.61540 0.101856 0.009481 -0.023599 2.36307 2.67838 18.99579 0.293792 0.112020 0.173674 6.00584 0.10935 23.61540 0.101856 0.009481 -0.023599 5.96831 7.62867 18.99579 0.293792 0.112020 0.173674 0.36126 0.19414 23.58379 -0.085445 -0.027799 -0.001958 0.39066 7.70290 18.90016 -0.023149 0.021496 0.002351 3.96649 5.14444 23.58379 -0.085445 -0.027799 -0.001958 3.99589 2.75261 18.90016 -0.023149 0.021496 0.002351 ----------------------------------------------------------------------------------- total drift: -0.010319 -0.001605 0.015524 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.2460544870 eV energy without entropy= -502.1998286441 energy(sigma->0) = -502.22294157 d Force = 0.3475834E-01[ 0.309E-01, 0.386E-01] d Energy = 0.3476161E-01-0.326E-05 d Force = 0.3760732E+01[ 0.389E+01, 0.363E+01] d Ewald = 0.3760812E+01-0.795E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.034762 1 .order -0.034758 -0.038631 -0.030885 (g-gl).g = 0.288E+00 g.g = 0.275E+00 gl.gl = 0.179E+00 g(Force) = 0.275E+00 g(Stress)= 0.000E+00 ortho = 0.107E-02 gamma = 1.60234 trial = 0.13945 opt step = 0.55781 (harmonic = 0.69548) maximal distance =0.03287305 next E = -502.307625 (d E = -0.09633) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1353567E-01 (-0.4256951E+01) number of electron 320.0000054 magnetization augmentation part 24.2578158 magnetization free energy = -0.497179386306E+03 energy without entropy= -0.497134315478E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.7398390E-01 (-0.8413389E-01) number of electron 320.0000054 magnetization augmentation part 24.2969615 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8922 0.8922 free energy = -0.497253370205E+03 energy without entropy= -0.497218688587E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.1297548E+00 (-0.4573216E-02) number of electron 320.0000051 magnetization augmentation part 24.0381835 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5313 0.9649 0.0976 free energy = -0.497383125023E+03 energy without entropy= -0.497332431208E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) : 0.1326430E+00 (-0.2311673E-01) number of electron 320.0000054 magnetization augmentation part 24.2801482 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5505 1.0217 0.5488 0.0809 free energy = -0.497250482047E+03 energy without entropy= -0.497214657203E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.1921683E-01 (-0.3012295E-01) number of electron 320.0000054 magnetization augmentation part 24.2833742 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7938 2.0303 0.9070 0.0818 0.1562 free energy = -0.497269698873E+03 energy without entropy= -0.497238093704E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1950260E-01 (-0.8825067E-03) number of electron 320.0000054 magnetization augmentation part 24.2849312 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8667 2.2858 0.8946 0.8946 0.1771 0.0817 free energy = -0.497250196268E+03 energy without entropy= -0.497217084685E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.5921339E-04 (-0.7024839E-02) number of electron 320.0000053 magnetization augmentation part 24.2368224 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8267 2.3042 0.9404 0.9404 0.5085 0.0817 0.1848 free energy = -0.497250255482E+03 energy without entropy= -0.497201748526E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2838313E-02 (-0.4082843E-02) number of electron 320.0000054 magnetization augmentation part 24.2765916 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8227 2.3304 1.0690 1.0690 0.6498 0.3719 0.0817 0.1874 free energy = -0.497247417169E+03 energy without entropy= -0.497209001016E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.8494017E-03 (-0.2069665E-03) number of electron 320.0000054 magnetization augmentation part 24.2635749 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9180 2.5265 1.2241 1.2241 0.8767 0.8767 0.3469 0.0817 0.1876 free energy = -0.497246567767E+03 energy without entropy= -0.497202945152E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3315625E-03 (-0.9910536E-04) number of electron 320.0000054 magnetization augmentation part 24.2540515 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9761 2.6010 1.3771 1.2173 1.2173 1.0353 0.6976 0.0817 0.3701 0.1874 free energy = -0.497246899329E+03 energy without entropy= -0.497200304214E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.2961768E-03 (-0.4288598E-04) number of electron 320.0000054 magnetization augmentation part 24.2601815 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0307 2.6692 1.8365 1.2684 1.2684 0.9996 0.8143 0.8143 0.0817 0.3668 0.1875 free energy = -0.497246603152E+03 energy without entropy= -0.497201797263E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.2375116E-04 (-0.2464974E-04) number of electron 320.0000054 magnetization augmentation part 24.2601815 magnetization free energy = -0.497246579401E+03 energy without entropy= -0.497202423078E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2723 2 -41.2723 3 -44.3891 4 -44.3891 5 -99.3114 6 -96.2338 7 -99.3114 8 -96.2345 9 -79.1629 10 -76.0113 11 -79.1630 12 -76.0107 13 -79.2440 14 -75.7365 15 -79.2439 16 -75.7375 17 -78.6087 18 -76.3423 19 -78.6087 20 -76.3424 21 -78.9072 22 -76.1940 23 -78.9072 24 -76.1945 25 -78.1683 26 -76.9309 27 -78.1683 28 -76.9308 29 -78.1465 30 -76.6738 31 -78.1465 32 -76.6740 33 -77.3155 34 -77.4092 35 -77.3155 36 -77.4094 37 -80.1507 38 -81.5612 39 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0.068055 4.73318 7.81054 22.33610 -0.086788 0.020266 0.072503 1.57795 6.13481 20.52540 0.020086 -0.190610 -0.053164 1.69517 1.71449 21.42805 0.048213 0.076633 0.011434 5.18318 1.18451 20.52540 0.020086 -0.190610 -0.053164 5.30041 6.66479 21.42805 0.048213 0.076633 0.011434 2.40190 5.04956 23.61691 0.071247 0.009795 -0.001128 2.37118 2.68432 18.99827 0.151377 0.100439 0.123709 6.00714 0.09927 23.61691 0.071247 0.009795 -0.001128 5.97641 7.63461 18.99827 0.151377 0.100439 0.123709 0.36091 0.19068 23.58075 -0.094188 -0.028462 -0.007501 0.38983 7.70193 18.89217 -0.051772 0.048808 0.095686 3.96615 5.14097 23.58075 -0.094188 -0.028462 -0.007501 3.99507 2.75164 18.89217 -0.051772 0.048808 0.095686 ----------------------------------------------------------------------------------- total drift: -0.007108 0.001314 0.007329 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.3023444752 eV energy without entropy= -502.2581881523 energy(sigma->0) = -502.28026631 d Force = 0.5602150E-01[ 0.194E-01, 0.927E-01] d Energy = 0.5628999E-01-0.268E-03 d Force = 0.1278327E+02[ 0.139E+02, 0.117E+02] d Ewald = 0.1278635E+02-0.309E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2922178E-02 (-0.2977605E+00) number of electron 320.0000062 magnetization augmentation part 24.2553604 magnetization free energy = -0.497243680975E+03 energy without entropy= -0.497199390679E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.5826884E-02 (-0.6094517E-02) number of electron 320.0000062 magnetization augmentation part 24.2715680 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5790 0.5790 free energy = -0.497249507858E+03 energy without entropy= -0.497210678268E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) :-0.2531155E-01 (-0.8185187E-02) number of electron 320.0000060 magnetization augmentation part 24.1500579 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5110 0.9616 0.0603 free energy = -0.497274819408E+03 energy without entropy= -0.497222574559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) : 0.2506735E-01 (-0.1417559E-02) number of electron 320.0000062 magnetization augmentation part 24.2821912 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3960 0.9796 0.1518 0.0565 free energy = -0.497249752055E+03 energy without entropy= -0.497215446126E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.8582081E-03 (-0.1293763E-02) number of electron 320.0000062 magnetization augmentation part 24.2531425 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7430 1.9032 0.9303 0.0573 0.0811 free energy = -0.497248893847E+03 energy without entropy= -0.497204227202E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.5686106E-03 (-0.4620114E-03) number of electron 320.0000062 magnetization augmentation part 24.2603233 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8468 2.2827 0.9067 0.9067 0.0574 0.0805 free energy = -0.497248325236E+03 energy without entropy= -0.497205595337E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.1174028E-04 (-0.1980931E-04) number of electron 320.0000062 magnetization augmentation part 24.2603233 magnetization free energy = -0.497248313496E+03 energy without entropy= -0.497203953291E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 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0.097105 0.110552 0.36082 0.18976 23.57995 -0.094541 -0.028570 -0.007784 0.38961 7.70168 18.89006 -0.059801 0.056366 0.121127 3.96605 5.14006 23.57995 -0.094541 -0.028570 -0.007784 3.99485 2.75138 18.89006 -0.059801 0.056366 0.121127 ----------------------------------------------------------------------------------- total drift: -0.005697 -0.001583 -0.010559 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.3047592168 eV energy without entropy= -502.2603990116 energy(sigma->0) = -502.28257911 d Force = 0.2355646E-02[-0.419E-03, 0.513E-02] d Energy = 0.2414742E-02-0.591E-04 d Force = 0.3757374E+01[ 0.384E+01, 0.368E+01] d Ewald = 0.3757447E+01-0.728E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2025598E-01 (-0.6049805E+00) number of electron 320.0000067 magnetization augmentation part 24.2785205 magnetization free energy = -0.497268581214E+03 energy without entropy= -0.497227579720E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.3026589E-01 (-0.1275334E-01) number of electron 320.0000066 magnetization augmentation part 24.1423499 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1375 0.1375 free energy = -0.497298847106E+03 energy without entropy= -0.497233144190E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1307341E-01 (-0.7541078E-03) number of electron 320.0000068 magnetization augmentation part 24.3137578 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5661 1.0599 0.0722 free energy = -0.497285773693E+03 energy without entropy= -0.497260817533E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.5430095E-02 (-0.2744889E-03) number of electron 320.0000067 magnetization augmentation part 24.2966843 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9274 0.0736 0.9728 1.7359 free energy = -0.497280343599E+03 energy without entropy= -0.497247637980E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3815109E-02 (-0.1620184E-02) number of electron 320.0000067 magnetization augmentation part 24.2517783 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7762 1.9621 0.9853 0.0740 0.0835 free energy = -0.497284158708E+03 energy without entropy= -0.497239740850E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.5461671E-02 (-0.1880240E-02) number of electron 320.0000067 magnetization augmentation part 24.2576379 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8105 2.1754 0.8624 0.8624 0.0739 0.0784 free energy = -0.497278697037E+03 energy without entropy= -0.497231325245E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2282669E-03 (-0.4316613E-04) number of electron 320.0000067 magnetization augmentation part 24.2658561 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8539 2.2523 0.8843 0.9174 0.9174 0.0739 0.0783 free energy = -0.497278468770E+03 energy without entropy= -0.497233703327E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1715270E-04 (-0.3186776E-05) number of electron 320.0000067 magnetization augmentation part 24.2658561 magnetization free energy = -0.497278451617E+03 energy without entropy= -0.497234378793E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2850 2 -41.2850 3 -44.4065 4 -44.4065 5 -99.3164 6 -96.2247 7 -99.3164 8 -96.2249 9 -79.1722 10 -75.9929 11 -79.1722 12 -75.9926 13 -79.2856 14 -75.7194 15 -79.2856 16 -75.7197 17 -78.6131 18 -76.3210 19 -78.6131 20 -76.3209 21 -78.8876 22 -76.1994 23 -78.8876 24 -76.1995 25 -78.1614 26 -76.9499 27 -78.1614 28 -76.9500 29 -78.1605 30 -76.6594 31 -78.1605 32 -76.6593 33 -77.3317 34 -77.4147 35 -77.3318 36 -77.4146 37 -80.1507 38 -81.5504 39 -80.1507 40 -81.5504 41 -80.0411 42 -80.8660 43 -80.0411 44 -80.8660 45 -81.5763 46 -79.4982 47 -81.5763 48 -79.4982 49 -42.1088 50 -39.9622 51 -42.1088 52 -39.9623 53 -41.8563 54 -40.0533 55 -41.8563 56 -40.0534 57 -41.8285 58 -39.9083 59 -41.8285 60 -39.9082 61 -41.9368 62 -39.9849 63 -41.9368 64 -39.9849 65 -41.2827 66 -40.0253 67 -41.2827 68 -40.0252 69 -40.1015 70 -41.2052 71 -40.1016 72 -41.2052 73 -42.9121 74 -45.2065 75 -42.9121 76 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(eV/Angst) ----------------------------------------------------------------------------------- -0.08556 -0.07260 15.17422 0.062631 -0.012294 0.022629 3.51967 4.87769 15.17422 0.062631 -0.012294 0.022629 6.78361 9.01983 21.05221 -0.017596 -0.019524 0.082347 3.17837 4.06954 21.05221 -0.017596 -0.019524 0.082347 3.21964 8.14807 18.46179 -0.003515 -0.128490 -0.147331 4.01392 1.83131 12.45096 -0.117210 -0.015668 -0.038069 6.82487 3.19778 18.46179 -0.003515 -0.128490 -0.147331 0.40869 6.78160 12.45096 -0.117210 -0.015668 -0.038069 0.78012 2.26788 18.74083 -0.182359 0.060247 0.103255 6.60737 7.83438 12.21746 0.088391 -0.100134 0.073744 4.38536 7.21818 18.74083 -0.182359 0.060247 0.103255 3.00213 2.88409 12.21746 0.088391 -0.100134 0.073744 3.12768 9.12927 19.63217 -0.004481 -0.286966 -0.052343 4.01292 0.77985 11.45157 0.023031 0.074080 -0.096264 6.73291 4.17897 19.63217 -0.004481 -0.286966 -0.052343 0.40768 5.73015 11.45157 0.023031 0.074080 -0.096264 3.47553 8.83657 17.20706 0.033249 0.196103 -0.015545 3.71914 1.17875 13.83832 -0.154845 -0.005022 0.054825 7.08076 3.88628 17.20706 0.033249 0.196103 -0.015545 0.11391 6.12904 13.83832 -0.154845 -0.005022 0.054825 1.97757 7.34697 18.44834 0.013117 -0.023392 0.146047 5.37537 2.46598 12.60244 -0.177867 -0.069856 0.090964 5.58281 2.39667 18.44834 0.013117 -0.023392 0.146047 1.77014 7.41627 12.60244 -0.177867 -0.069856 0.090964 1.47176 0.67446 16.39009 0.002824 0.094146 -0.066043 5.43555 9.08734 14.24793 0.023138 0.051982 -0.052185 5.07699 5.62475 16.39009 0.002824 0.094146 -0.066043 1.83031 4.13705 14.24793 0.023138 0.051982 -0.052185 2.44614 4.94916 17.03534 -0.041166 0.007668 0.014056 4.94261 4.88111 13.74747 0.003342 -0.120815 -0.002934 6.05137 -0.00114 17.03534 -0.041166 0.007668 0.014056 1.33738 9.83140 13.74747 0.003342 -0.120815 -0.002934 0.24043 7.83400 15.80103 0.218488 -0.047285 0.069317 6.55704 1.92440 14.86759 0.025220 0.086489 -0.047561 3.84567 2.88371 15.80103 0.218488 -0.047285 0.069317 2.95180 6.87469 14.86759 0.025220 0.086489 -0.047561 1.02872 0.45040 20.50140 -0.045468 -0.074509 0.024183 1.04530 7.85974 22.07128 0.011730 0.029842 0.087674 4.63396 5.40069 20.50140 -0.045468 -0.074509 0.024183 4.65053 2.90944 22.07128 0.011730 0.029842 0.087674 1.52967 5.18970 20.77993 -0.048854 0.047144 -0.094649 1.97163 2.50847 21.99165 -0.008913 0.023540 0.017897 5.13490 0.23940 20.77993 -0.048854 0.047144 -0.094649 5.57686 7.45876 21.99165 -0.008913 0.023540 0.017897 3.16224 5.21516 23.02572 -0.002888 0.048676 -0.031833 3.22146 2.81699 19.51162 0.057752 0.022924 -0.110766 6.76747 0.26486 23.02572 -0.002888 0.048676 -0.031833 6.82670 7.76729 19.51162 0.057752 0.022924 -0.110766 1.32652 1.24135 17.16886 0.023012 0.008221 0.026320 5.73899 8.62925 13.40503 0.008331 -0.075354 -0.014883 4.93176 6.19164 17.16886 0.023012 0.008221 0.026320 2.13375 3.67895 13.40503 0.008331 -0.075354 -0.014883 2.34344 0.23872 16.48103 -0.093704 -0.005674 0.063804 4.79872 9.81897 13.97980 -0.102281 -0.095173 0.069990 5.94867 5.18902 16.48103 -0.093704 -0.005674 0.063804 1.19349 4.86868 13.97980 -0.102281 -0.095173 0.069990 1.62473 4.42906 16.90315 -0.106414 0.060190 0.010085 5.81087 5.37191 13.79222 -0.034374 0.084178 -0.040522 5.22996 9.37936 16.90315 -0.106414 0.060190 0.010085 2.20563 0.42162 13.79222 -0.034374 0.084178 -0.040522 2.15171 5.83579 17.33264 -0.039565 -0.039372 0.008774 5.08850 4.12857 13.11821 -0.050625 -0.011364 0.017950 5.75694 0.88549 17.33264 -0.039565 -0.039372 0.008774 1.48327 9.07886 13.11821 -0.050625 -0.011364 0.017950 1.20340 7.71603 15.93526 0.023561 -0.018750 -0.086415 6.05218 2.07561 13.98847 0.174356 0.051776 -0.037006 4.80864 2.76574 15.93526 0.023561 -0.018750 -0.086415 2.44695 7.02591 13.98847 0.174356 0.051776 -0.037006 0.05894 7.16614 15.05011 0.078515 0.055455 -0.029490 0.10803 2.53865 14.80734 0.017197 -0.029075 -0.007579 3.66417 2.21584 15.05011 0.078515 0.055455 -0.029490 3.71327 7.48895 14.80734 0.017197 -0.029075 -0.007579 0.75466 1.10674 19.76380 0.104940 0.058795 -0.048580 0.57674 7.26818 22.69266 0.077495 -0.069321 -0.067442 4.35989 6.05703 19.76380 0.104940 0.058795 -0.048580 4.18198 2.31788 22.69266 0.077495 -0.069321 -0.067442 1.82783 9.85217 20.10527 0.034672 0.033323 -0.022949 1.94185 8.01103 22.41965 0.057225 0.007733 -0.035481 5.43307 4.90187 20.10527 0.034672 0.033323 -0.022949 5.54709 3.06074 22.41965 0.057225 0.007733 -0.035481 0.75579 4.79681 20.22650 0.066486 0.000263 0.081282 1.13019 2.85767 22.33346 -0.091747 0.008678 0.071116 4.36102 -0.15349 20.22650 0.066486 0.000263 0.081282 4.73542 7.80796 22.33346 -0.091747 0.008678 0.071116 1.58071 6.12695 20.50778 0.032991 -0.041548 -0.080876 1.70313 1.71371 21.42407 0.021597 0.077731 0.025997 5.18594 1.17665 20.50778 0.032991 -0.041548 -0.080876 5.30836 6.66401 21.42407 0.021597 0.077731 0.025997 2.40337 5.04388 23.61784 0.038455 0.009062 0.014430 2.37717 2.68888 19.00101 -0.007437 0.073339 0.014775 6.00861 0.09359 23.61784 0.038455 0.009062 0.014430 5.98241 7.63918 19.00101 -0.007437 0.073339 0.014775 0.35959 0.18835 23.57892 -0.050768 -0.031360 0.012657 0.38865 7.70204 18.88901 0.060331 0.049361 0.022631 3.96483 5.13864 23.57892 -0.050768 -0.031360 0.012657 3.99388 2.75175 18.88901 0.060331 0.049361 0.022631 ----------------------------------------------------------------------------------- total drift: -0.001983 0.003342 0.008506 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.3351132016 eV energy without entropy= -502.2910403779 energy(sigma->0) = -502.31307679 d Force = 0.3018990E-01[ 0.202E-01, 0.402E-01] d Energy = 0.3035398E-01-0.164E-03 d Force =-0.3469957E+01[-0.338E+01,-0.356E+01] d Ewald =-0.3470316E+01 0.358E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.030354 1 .order -0.030190 -0.040213 -0.020167 (g-gl).g = 0.146E+00 g.g = 0.166E+00 gl.gl = 0.275E+00 g(Force) = 0.166E+00 g(Stress)= 0.000E+00 ortho =-0.378E-02 gamma = 0.52938 trial = 0.24526 opt step = 0.49199 (harmonic = 0.49199) maximal distance =0.01556073 next E = -502.345093 (d E = -0.04033) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3254019E-03 (-0.6119920E+00) number of electron 320.0000069 magnetization augmentation part 24.2904439 magnetization free energy = -0.497278794172E+03 energy without entropy= -0.497238163995E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.3038829E-01 (-0.1288344E-01) number of electron 320.0000067 magnetization augmentation part 24.1542798 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1379 0.1379 free energy = -0.497309182463E+03 energy without entropy= -0.497243521177E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1310180E-01 (-0.7442380E-03) number of electron 320.0000069 magnetization augmentation part 24.3252184 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5635 1.0544 0.0727 free energy = -0.497296080662E+03 energy without entropy= -0.497271327516E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.5382415E-02 (-0.2615479E-03) number of electron 320.0000069 magnetization augmentation part 24.3087535 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9813 0.0741 0.9832 1.8865 free energy = -0.497290698247E+03 energy without entropy= -0.497258477823E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1682606E-04 (-0.7722078E-03) number of electron 320.0000068 magnetization augmentation part 24.2660888 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7769 1.9598 0.9851 0.0743 0.0884 free energy = -0.497290681421E+03 energy without entropy= -0.497244261451E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1575633E-02 (-0.1434338E-02) number of electron 320.0000068 magnetization augmentation part 24.2686828 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8124 2.1677 0.8745 0.8745 0.0741 0.0714 free energy = -0.497289105788E+03 energy without entropy= -0.497241831376E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.3343057E-03 (-0.6053398E-04) number of electron 320.0000068 magnetization augmentation part 24.2778641 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8670 2.2568 0.8873 0.9561 0.9561 0.0740 0.0714 free energy = -0.497288771482E+03 energy without entropy= -0.497244362965E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations 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-.345E+02 0.409E+01 -.151E+02 0.408E+02 -.461E+01 0.102E+02 -.606E+01 0.551E+00 0.481E+01 -.900E-03 -.388E-04 -.111E-01 ----------------------------------------------------------------------------------------------- -.432E+02 -.322E+02 -.706E+01 -.142E-13 -.471E-13 0.634E-12 0.431E+02 0.322E+02 0.100E+02 0.405E-01 -.478E-02 -.297E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.08809 -0.07437 15.17540 0.082931 -0.003273 0.016802 3.51715 4.87593 15.17540 0.082931 -0.003273 0.016802 6.78318 9.02119 21.05254 -0.011074 -0.018665 0.073874 3.17794 4.07089 21.05254 -0.011074 -0.018665 0.073874 3.22143 8.14781 18.46411 -0.214445 -0.308423 -0.086447 4.01401 1.83209 12.45086 -0.215323 -0.093632 -0.004635 6.82666 3.19752 18.46411 -0.214445 -0.308423 -0.086447 0.40878 6.78239 12.45086 -0.215323 -0.093632 -0.004635 0.78123 2.26822 18.73894 -0.130542 0.040674 0.132051 6.60671 7.83510 12.21819 0.122196 -0.108568 0.067902 4.38646 7.21851 18.73894 -0.130542 0.040674 0.132051 3.00148 2.88480 12.21819 0.122196 -0.108568 0.067902 3.12577 9.12404 19.63571 0.006667 -0.223956 0.025850 4.01121 0.78065 11.45070 0.033479 0.096889 -0.085550 6.73100 4.17375 19.63571 0.006667 -0.223956 0.025850 0.40598 5.73095 11.45070 0.033479 0.096889 -0.085550 3.47277 8.83812 17.21362 0.076595 0.290024 -0.170597 3.71416 1.17576 13.83845 -0.110395 0.031501 0.032688 7.07800 3.88782 17.21362 0.076595 0.290024 -0.170597 0.10893 6.12605 13.83845 -0.110395 0.031501 0.032688 1.97834 7.34317 18.44911 0.103589 0.032504 0.158409 5.37458 2.46272 12.60692 -0.149850 -0.032610 0.072470 5.58357 2.39288 18.44911 0.103589 0.032504 0.158409 1.76934 7.41301 12.60692 -0.149850 -0.032610 0.072470 1.47135 0.67764 16.38838 0.035276 0.076041 -0.066515 5.43371 9.08180 14.24844 -0.076934 0.202066 0.038939 5.07659 5.62794 16.38838 0.035276 0.076041 -0.066515 1.82848 4.13151 14.24844 -0.076934 0.202066 0.038939 2.44469 4.94898 17.03913 -0.085774 -0.139581 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4.81342 2.76611 15.92257 0.235097 -0.046135 -0.055817 2.44548 7.02768 13.99191 0.145635 0.053024 -0.111698 0.05373 7.16729 15.05150 0.109443 0.077401 0.004102 0.11472 2.53238 14.79588 0.118481 0.055217 -0.012347 3.65897 2.21699 15.05150 0.109443 0.077401 0.004102 3.71996 7.48268 14.79588 0.118481 0.055217 -0.012347 0.75655 1.11114 19.76381 0.095699 0.042108 -0.034577 0.57670 7.27045 22.68889 0.052233 -0.136458 0.010313 4.36178 6.06143 19.76381 0.095699 0.042108 -0.034577 4.18194 2.32015 22.68889 0.052233 -0.136458 0.010313 1.82854 9.85238 20.10449 -0.064957 0.080759 0.029778 1.94422 8.01204 22.41780 0.099791 -0.000993 -0.004798 5.43378 4.90209 20.10449 -0.064957 0.080759 0.029778 5.54945 3.06174 22.41780 0.099791 -0.000993 -0.004798 0.75268 4.79503 20.23360 0.069957 0.004260 0.079510 1.13072 2.85644 22.33251 -0.056837 -0.014772 0.053614 4.35791 -0.15527 20.23360 0.069957 0.004260 0.079510 4.73595 7.80674 22.33251 -0.056837 -0.014772 0.053614 1.58233 6.12139 20.49805 0.045983 0.144884 -0.136720 1.70769 1.71380 21.42207 -0.001264 0.060760 0.022835 5.18756 1.17110 20.49805 0.045983 0.144884 -0.136720 5.31292 6.66410 21.42207 -0.001264 0.060760 0.022835 2.40451 5.04085 23.61838 0.016781 0.008568 0.022325 2.38105 2.69189 19.00310 -0.133673 0.048562 -0.083108 6.00974 0.09055 23.61838 0.016781 0.008568 0.022325 5.98628 7.64219 19.00310 -0.133673 0.048562 -0.083108 0.35836 0.18693 23.57788 -0.007123 -0.034426 0.032714 0.38768 7.70241 18.88796 0.183944 0.041225 -0.078596 3.96359 5.13722 23.57788 -0.007123 -0.034426 0.032714 3.99291 2.75211 18.88796 0.183944 0.041225 -0.078596 ----------------------------------------------------------------------------------- total drift: 0.000483 0.005356 0.011209 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.3456007534 eV energy without entropy= -502.3018769421 energy(sigma->0) = -502.32373885 d Force = 0.1037188E-01[ 0.457E-03, 0.203E-01] d Energy = 0.1048755E-01-0.116E-03 d Force =-0.3302888E+01[-0.321E+01,-0.340E+01] d Ewald =-0.3303251E+01 0.363E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2189438E-01 (-0.5833593E+00) number of electron 320.0000062 magnetization augmentation part 24.2980230 magnetization free energy = -0.497310665862E+03 energy without entropy= -0.497272108079E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.6722426E-01 (-0.1302926E-01) number of electron 320.0000060 magnetization augmentation part 24.0823745 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1065 0.1065 free energy = -0.497377890124E+03 energy without entropy= -0.497316736618E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.5183584E-01 (-0.2184042E-01) number of electron 320.0000062 magnetization augmentation part 24.3265808 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5001 0.9314 0.0687 free energy = -0.497326054281E+03 energy without entropy= -0.497300468661E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.4281948E-02 (-0.3214648E-03) number of electron 320.0000062 magnetization augmentation part 24.3086838 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9286 0.0694 1.0634 1.6531 free energy = -0.497321772333E+03 energy without entropy= -0.497287631612E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.6921327E-05 (-0.5831797E-03) number of electron 320.0000061 magnetization augmentation part 24.2717055 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7577 1.7646 1.0545 0.0694 0.1421 free energy = -0.497321779254E+03 energy without entropy= -0.497274928401E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1891417E-03 (-0.2913164E-02) number of electron 320.0000061 magnetization augmentation part 24.2722009 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8472 2.2707 0.9630 0.8623 0.0694 0.0703 free energy = -0.497321590113E+03 energy without entropy= -0.497274497506E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.1044058E-02 (-0.3341600E-03) number of electron 320.0000062 magnetization augmentation part 24.2809953 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9501 2.3911 1.1669 1.1669 0.8358 0.0694 0.0703 free energy = -0.497320546055E+03 energy without entropy= -0.497275553418E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6028347E-04 (-0.1068663E-04) number of electron 320.0000062 magnetization augmentation part 24.2809953 magnetization free energy = -0.497320485772E+03 energy without entropy= -0.497277619675E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2989 2 -41.2989 3 -44.4245 4 -44.4245 5 -99.3095 6 -96.2119 7 -99.3095 8 -96.2119 9 -79.1956 10 -75.9939 11 -79.1956 12 -75.9943 13 -79.2657 14 -75.7098 15 -79.2657 16 -75.7094 17 -78.6074 18 -76.2838 19 -78.6074 20 -76.2839 21 -78.8764 22 -76.1972 23 -78.8764 24 -76.1969 25 -78.1566 26 -76.9669 27 -78.1566 28 -76.9669 29 -78.1691 30 -76.6399 31 -78.1691 32 -76.6398 33 -77.3400 34 -77.4170 35 -77.3400 36 -77.4172 37 -80.1349 38 -81.5371 39 -80.1349 40 -81.5371 41 -80.0673 42 -80.8838 43 -80.0673 44 -80.8838 45 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7.21938 18.73914 -0.037555 -0.046503 0.121279 3.00264 2.88389 12.21981 0.019751 -0.012135 0.044545 3.12418 9.11626 19.63919 -0.007267 -0.195832 0.054934 4.01019 0.78273 11.44871 0.028506 0.072854 -0.090205 6.72941 4.16596 19.63919 -0.007267 -0.195832 0.054934 0.40495 5.73303 11.44871 0.028506 0.072854 -0.090205 3.47143 8.84360 17.21698 0.035026 0.178934 -0.071942 3.70821 1.17357 13.83903 -0.106475 0.040605 -0.003985 7.07666 3.89331 17.21698 0.035026 0.178934 -0.071942 0.10298 6.12387 13.83903 -0.106475 0.040605 -0.003985 1.98048 7.34030 18.45205 -0.029233 -0.074645 0.112218 5.37175 2.45938 12.61190 -0.134772 -0.024471 0.054510 5.58572 2.39000 18.45205 -0.029233 -0.074645 0.112218 1.76651 7.40968 12.61190 -0.134772 -0.024471 0.054510 1.47149 0.68153 16.38592 -0.006810 0.115329 -0.039859 5.43100 9.07980 14.24945 -0.023982 0.136932 0.014114 5.07673 5.63182 16.38592 -0.006810 0.115329 -0.039859 1.82577 4.12950 14.24945 -0.023982 0.136932 0.014114 2.44220 4.94684 17.04166 -0.057428 -0.059740 -0.050705 4.94530 4.87723 13.75454 -0.098318 -0.096538 0.038468 6.04743 -0.00346 17.04166 -0.057428 -0.059740 -0.050705 1.34006 9.82753 13.75454 -0.098318 -0.096538 0.038468 0.25473 7.83543 15.80129 -0.059293 -0.051715 -0.006918 6.56613 1.92581 14.86092 -0.013446 -0.024706 0.108713 3.85997 2.88513 15.80129 -0.059293 -0.051715 -0.006918 2.96090 6.87611 14.86092 -0.013446 -0.024706 0.108713 1.02553 0.45361 20.50294 0.090445 -0.069076 -0.106635 1.04740 7.86999 22.07712 -0.014090 0.115108 -0.029107 4.63077 5.40391 20.50294 0.090445 -0.069076 -0.106635 4.65264 2.91970 22.07712 -0.014090 0.115108 -0.029107 1.52259 5.19282 20.78649 0.020535 -0.059631 -0.020394 1.97492 2.50845 21.99073 -0.044723 0.093404 0.055038 5.12783 0.24253 20.78649 0.020535 -0.059631 -0.020394 5.58016 7.45874 21.99073 -0.044723 0.093404 0.055038 3.16049 5.22127 23.02599 -0.019343 0.046520 -0.032374 3.22635 2.82298 19.50645 0.029579 0.062663 0.118716 6.76572 0.27098 23.02599 -0.019343 0.046520 -0.032374 6.83159 7.77328 19.50645 0.029579 0.062663 0.118716 1.32391 1.24275 17.16878 0.020424 -0.000380 0.012321 5.73503 8.62952 13.40530 0.036215 -0.115717 -0.077413 4.92915 6.19304 17.16878 0.020424 -0.000380 0.012321 2.12980 3.67922 13.40530 0.036215 -0.115717 -0.077413 2.34043 0.24169 16.48177 -0.089238 -0.019629 0.057968 4.79182 9.81277 13.98502 -0.086443 -0.112509 0.075001 5.94566 5.19199 16.48177 -0.089238 -0.019629 0.057968 1.18658 4.86247 13.98502 -0.086443 -0.112509 0.075001 1.61805 4.42955 16.90699 -0.068783 0.075399 0.018307 5.80817 5.37710 13.79594 0.019686 0.078382 -0.053723 5.22328 9.37984 16.90699 -0.068783 0.075399 0.018307 2.20294 0.42681 13.79594 0.019686 0.078382 -0.053723 2.14768 5.83566 17.32858 -0.048785 0.013307 0.038757 5.08790 4.12931 13.12202 -0.022373 -0.042599 -0.011476 5.75291 0.88537 17.32858 -0.048785 0.013307 0.038757 1.48266 9.07960 13.12202 -0.022373 -0.042599 -0.011476 1.21573 7.71608 15.91061 0.258637 -0.048062 -0.058511 6.05149 2.07970 13.99335 0.106022 0.042398 -0.165225 4.82096 2.76579 15.91061 0.258637 -0.048062 -0.058511 2.44625 7.02999 13.99335 0.106022 0.042398 -0.165225 0.05071 7.16939 15.05278 0.118873 0.064457 0.004519 0.12230 2.52764 14.78562 0.117571 0.056039 0.002311 3.65595 2.21910 15.05278 0.118873 0.064457 0.004519 3.72753 7.47794 14.78562 0.117571 0.056039 0.002311 0.75957 1.11561 19.76334 0.090920 0.001203 0.003712 0.57741 7.27051 22.68572 0.069676 -0.139291 0.017084 4.36481 6.06590 19.76334 0.090920 0.001203 0.003712 4.18264 2.32021 22.68572 0.069676 -0.139291 0.017084 1.82825 9.85372 20.10422 -0.070167 0.062433 0.037982 1.94772 8.01291 22.41610 0.076522 -0.015809 -0.007600 5.43348 4.90342 20.10422 -0.070167 0.062433 0.037982 5.55295 3.06262 22.41610 0.076522 -0.015809 -0.007600 0.75094 4.79352 20.24099 0.002550 -0.035352 0.021501 1.13037 2.85516 22.33244 -0.020939 -0.034379 0.035289 4.35617 -0.15677 20.24099 0.002550 -0.035352 0.021501 4.73561 7.80545 22.33244 -0.020939 -0.034379 0.035289 1.58440 6.11856 20.48754 0.039653 0.094075 -0.120364 1.71169 1.71475 21.42063 -0.015299 0.050899 0.025074 5.18964 1.16827 20.48754 0.039653 0.094075 -0.120364 5.31692 6.66505 21.42063 -0.015299 0.050899 0.025074 2.40575 5.03830 23.61917 0.005171 0.011567 0.013241 2.38256 2.69523 19.00376 -0.123684 0.047240 -0.093127 6.01098 0.08801 23.61917 0.005171 0.011567 0.013241 5.98779 7.64553 19.00376 -0.123684 0.047240 -0.093127 0.35717 0.18519 23.57742 -0.003763 -0.031976 0.015249 0.38944 7.70332 18.88591 0.182443 0.043344 -0.084764 3.96240 5.13548 23.57742 -0.003763 -0.031976 0.015249 3.99467 2.75302 18.88591 0.182443 0.043344 -0.084764 ----------------------------------------------------------------------------------- total drift: 0.001602 0.011663 -0.002967 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.3771114282 eV energy without entropy= -502.3342453315 energy(sigma->0) = -502.35567838 d Force = 0.3147802E-01[ 0.263E-01, 0.367E-01] d Energy = 0.3151067E-01-0.327E-04 d Force =-0.4506946E+01[-0.441E+01,-0.460E+01] d Ewald =-0.4506889E+01-0.566E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.031511 1 .order -0.031478 -0.036676 -0.026280 (g-gl).g = 0.122E+00 g.g = 0.123E+00 gl.gl = 0.166E+00 g(Force) = 0.123E+00 g(Stress)= 0.000E+00 ortho = 0.185E-02 gamma = 0.73729 trial = 0.29461 opt step = 1.03940 (harmonic = 1.03940) maximal distance =0.02672152 next E = -502.410298 (d E = -0.06470) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3062994E-01 (-0.3723931E+01) number of electron 320.0000005 magnetization augmentation part 24.3214536 magnetization free energy = -0.497289916114E+03 energy without entropy= -0.497257734511E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.2646048E+00 (-0.8165835E-01) number of electron 320.0000005 magnetization augmentation part 24.0596808 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2501 0.2501 free energy = -0.497554520872E+03 energy without entropy= -0.497499852256E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.1641619E+00 (-0.6518280E-01) number of electron 320.0000006 magnetization augmentation part 24.3518495 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5585 0.9664 0.1506 free energy = -0.497390358993E+03 energy without entropy= -0.497368966770E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1927597E-01 (-0.2153850E-02) number of electron 320.0000006 magnetization augmentation part 24.3435135 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8437 0.1570 1.1871 1.1871 free energy = -0.497371083027E+03 energy without entropy= -0.497349852393E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) :-0.1908656E-01 (-0.1098552E-01) number of electron 320.0000005 magnetization augmentation part 24.2149779 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7888 1.8213 1.0500 0.1484 0.1356 free energy = -0.497390169591E+03 energy without entropy= -0.497343546874E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.3397893E-01 (-0.9618145E-02) number of electron 320.0000005 magnetization augmentation part 24.2549344 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8432 2.1831 0.9782 0.7901 0.1564 0.1085 free energy = -0.497356190658E+03 energy without entropy= -0.497302623415E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.5147451E-03 (-0.2909259E-02) number of electron 320.0000006 magnetization augmentation part 24.3332829 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9018 2.3836 1.0031 1.0031 0.7573 0.1567 0.1073 free energy = -0.497356705403E+03 energy without entropy= -0.497329482310E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2366567E-02 (-0.2417342E-03) number of electron 320.0000005 magnetization augmentation part 24.2651255 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9156 2.4621 1.2413 1.2413 0.8332 0.3673 0.1568 0.1072 free energy = -0.497354338836E+03 energy without entropy= -0.497302125072E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1022524E-02 (-0.1135150E-03) number of electron 320.0000005 magnetization augmentation part 24.2809727 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9839 2.4815 1.4719 1.4719 0.8331 0.8331 0.5153 0.1568 0.1072 free energy = -0.497353316312E+03 energy without entropy= -0.497305592027E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.5447600E-03 (-0.3574704E-03) number of electron 320.0000005 magnetization augmentation part 24.2962917 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0096 2.5352 1.8312 1.3841 0.9732 0.8361 0.7671 0.4951 0.1568 0.1072 free energy = -0.497352771552E+03 energy without entropy= -0.497309823123E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2883979E-05 (-0.8521261E-04) number of electron 320.0000005 magnetization augmentation part 24.2962917 magnetization free energy = -0.497352768668E+03 energy without entropy= -0.497308672456E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3058 2 -41.3059 3 -44.4371 4 -44.4371 5 -99.2971 6 -96.1964 7 -99.2970 8 -96.1959 9 -79.2360 10 -76.0108 11 -79.2360 12 -76.0119 13 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-.186E-02 0.191E-02 0.359E+02 0.639E+01 -.258E+02 -.426E+02 -.734E+01 0.219E+02 0.663E+01 0.994E+00 0.382E+01 0.189E-03 -.638E-04 -.365E-01 -.695E+02 0.281E+01 -.228E+03 0.764E+02 -.355E+01 0.233E+03 -.686E+01 0.737E+00 -.445E+01 0.564E-02 -.278E-03 0.796E-03 -.341E+02 0.466E+01 -.143E+02 0.404E+02 -.524E+01 0.934E+01 -.607E+01 0.618E+00 0.485E+01 -.131E-03 -.162E-03 -.369E-01 -.695E+02 0.281E+01 -.228E+03 0.764E+02 -.355E+01 0.233E+03 -.686E+01 0.737E+00 -.445E+01 0.564E-02 -.251E-03 0.792E-03 -.341E+02 0.466E+01 -.143E+02 0.404E+02 -.524E+01 0.934E+01 -.607E+01 0.618E+00 0.485E+01 -.167E-03 0.433E-04 -.360E-01 ----------------------------------------------------------------------------------------------- -.403E+02 -.232E+02 0.133E+02 0.213E-13 -.317E-12 -.383E-11 0.402E+02 0.233E+02 -.392E+01 0.459E-01 -.801E-01 -.942E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09177 -0.08001 15.17990 0.083321 0.020507 -0.001238 3.51346 4.87029 15.17990 0.083321 0.020507 -0.001238 6.78128 9.02447 21.05729 0.020244 0.003595 0.039131 3.17604 4.07418 21.05729 0.020244 0.003595 0.039131 3.21623 8.13154 18.46701 0.143444 0.759508 -0.242959 4.00350 1.82984 12.45031 0.100114 -0.368162 0.345291 6.82146 3.18124 18.46701 0.143444 0.759508 -0.242959 0.39826 6.78013 12.45031 0.100114 -0.368162 0.345291 0.77810 2.27129 18.73967 0.206655 -0.272285 0.094930 6.61081 7.83188 12.22388 -0.266159 0.264558 -0.035114 4.38333 7.22159 18.73967 0.206655 -0.272285 0.094930 3.00557 2.88158 12.22388 -0.266159 0.264558 -0.035114 3.12016 9.09658 19.64798 -0.042572 -0.120942 0.128002 4.00760 0.78799 11.44369 0.017636 -0.028893 -0.154936 6.72540 4.14629 19.64798 -0.042572 -0.120942 0.128002 0.40236 5.73829 11.44369 0.017636 -0.028893 -0.154936 3.46804 8.85746 17.22547 -0.069829 -0.108168 0.171974 3.69316 1.16805 13.84050 -0.095488 0.062054 -0.087766 7.07327 3.90716 17.22547 -0.069829 -0.108168 0.171974 0.08793 6.11834 13.84050 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4.62845 5.40542 20.50373 0.132968 0.058765 -0.238988 4.65485 2.93382 22.08360 -0.014614 0.135013 -0.035155 1.51311 5.19368 20.79328 0.236730 0.207623 0.037012 1.97839 2.50973 21.99041 -0.099365 0.151402 0.090106 5.11834 0.24338 20.79328 0.236730 0.207623 0.037012 5.58363 7.46002 21.99041 -0.099365 0.151402 0.090106 3.15792 5.22949 23.02519 -0.002076 0.030611 0.036173 3.23323 2.83128 19.50222 -0.041063 0.060361 0.168999 6.76315 0.27919 23.02519 -0.002076 0.030611 0.036173 6.83847 7.78157 19.50222 -0.041063 0.060361 0.168999 1.32122 1.24466 17.16936 0.019792 -0.035535 -0.049194 5.73129 8.62711 13.40332 0.000618 -0.048540 0.030701 4.92645 6.19495 17.16936 0.019792 -0.035535 -0.049194 2.12606 3.67682 13.40332 0.000618 -0.048540 0.030701 2.33441 0.24536 16.48376 0.005814 -0.088403 0.058052 4.78255 9.80250 13.99299 -0.160521 -0.010326 0.026519 5.93964 5.19565 16.48376 0.005814 -0.088403 0.058052 1.17731 4.85221 13.99299 -0.160521 -0.010326 0.026519 1.60958 4.43218 16.91198 -0.167761 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22.67770 0.117556 -0.145779 0.033335 1.82750 9.85710 20.10354 -0.085532 0.017441 0.060130 1.95657 8.01512 22.41181 0.024502 -0.049473 -0.010463 5.43273 4.90680 20.10354 -0.085532 0.017441 0.060130 5.56181 3.06482 22.41181 0.024502 -0.049473 -0.010463 0.74654 4.78971 20.25965 -0.175040 -0.139001 -0.127051 1.12950 2.85191 22.33225 0.058619 -0.077150 -0.002706 4.35178 -0.16058 20.25965 -0.175040 -0.139001 -0.127051 4.73473 7.80220 22.33225 0.058619 -0.077150 -0.002706 1.58966 6.11141 20.46097 0.016331 -0.070559 -0.059318 1.72180 1.71714 21.41700 -0.049484 0.028080 0.033177 5.19489 1.16111 20.46097 0.016331 -0.070559 -0.059318 5.32703 6.66744 21.41700 -0.049484 0.028080 0.033177 2.40887 5.03186 23.62117 -0.034063 0.019408 -0.005682 2.38638 2.70368 19.00543 -0.098495 0.044068 -0.118745 6.01411 0.08157 23.62117 -0.034063 0.019408 -0.005682 5.99161 7.65397 19.00543 -0.098495 0.044068 -0.118745 0.35417 0.18079 23.57628 0.013133 -0.024403 -0.024720 0.39389 7.70562 18.88075 0.177873 0.048352 -0.100368 3.95940 5.13108 23.57628 0.013133 -0.024403 -0.024720 3.99912 2.75532 18.88075 0.177873 0.048352 -0.100368 ----------------------------------------------------------------------------------- total drift: 0.003090 0.003159 0.001720 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.4086838662 eV energy without entropy= -502.3645876548 energy(sigma->0) = -502.38663576 d Force = 0.3102083E-01[-0.440E-02, 0.664E-01] d Energy = 0.3157244E-01-0.552E-03 d Force =-0.1054788E+02[-0.994E+01,-0.112E+02] d Ewald =-0.1054656E+02-0.132E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1472351E-01 (-0.2318629E+00) number of electron 319.9999992 magnetization augmentation part 24.2937432 magnetization free energy = -0.497367495064E+03 energy without entropy= -0.497324882162E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.4319282E-02 (-0.4508253E-02) number of electron 319.9999992 magnetization augmentation part 24.3069277 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7416 0.7416 free energy = -0.497371814346E+03 energy without entropy= -0.497333787053E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1384204E-01 (-0.5305966E-03) number of electron 319.9999992 magnetization augmentation part 24.1891146 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4895 0.9163 0.0626 free energy = -0.497385656386E+03 energy without entropy= -0.497321922847E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1450442E-01 (-0.7803871E-03) number of electron 319.9999992 magnetization augmentation part 24.3018814 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7413 1.0828 1.0828 0.0584 free energy = -0.497371151967E+03 energy without entropy= -0.497331360950E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.2192071E-02 (-0.1207238E-02) number of electron 319.9999992 magnetization augmentation part 24.3008274 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7079 1.6979 0.9834 0.0582 0.0923 free energy = -0.497373344037E+03 energy without entropy= -0.497334710565E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2115274E-02 (-0.9314647E-03) number of electron 319.9999992 magnetization augmentation part 24.2948209 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8060 2.0750 0.9056 0.9056 0.0583 0.0853 free energy = -0.497371228764E+03 energy without entropy= -0.497328812359E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.8120987E-06 (-0.2562967E-04) number of electron 319.9999992 magnetization augmentation part 24.2948209 magnetization free energy = -0.497371229576E+03 energy without entropy= -0.497329659152E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3099 2 -41.3099 3 -44.4340 4 -44.4340 5 -99.2993 6 -96.1989 7 -99.2993 8 -96.1976 9 -79.2289 10 -76.0060 11 -79.2289 12 -76.0056 13 -79.1729 14 -75.7060 15 -79.1729 16 -75.7063 17 -78.5759 18 -76.2514 19 -78.5759 20 -76.2508 21 -78.9364 22 -76.1716 23 -78.9364 24 -76.1719 25 -78.1470 26 -76.9869 27 -78.1471 28 -76.9870 29 -78.1772 30 -76.6023 31 -78.1772 32 -76.6023 33 -77.3528 34 -77.4087 35 -77.3528 36 -77.4085 37 -80.1067 38 -81.5103 39 -80.1067 40 -81.5103 41 -80.0972 42 -80.9072 43 -80.0972 44 -80.9072 45 -81.5809 46 -79.5366 47 -81.5809 48 -79.5366 49 -42.0845 50 -39.9749 51 -42.0845 52 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0.626E+00 0.483E+01 0.414E-03 -.120E-03 0.102E-01 ----------------------------------------------------------------------------------------------- -.391E+02 -.213E+02 0.287E+01 0.426E-13 -.115E-12 0.434E-11 0.391E+02 0.212E+02 -.569E+01 -.364E-01 0.561E-01 0.281E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09209 -0.08091 15.18067 0.078077 0.024680 -0.001782 3.51314 4.86939 15.18067 0.078077 0.024680 -0.001782 6.78103 9.02505 21.05825 0.025028 0.010488 0.027974 3.17579 4.07476 21.05825 0.025028 0.010488 0.027974 3.21587 8.13158 18.46660 0.108001 0.649286 -0.127059 4.00206 1.82807 12.45151 0.068644 -0.326242 0.269699 6.82110 3.18129 18.46660 0.108001 0.649286 -0.127059 0.39682 6.77836 12.45151 0.068644 -0.326242 0.269699 0.77834 2.27080 18.74016 0.199435 -0.246661 0.056808 6.61052 7.83232 12.22473 -0.240374 0.225806 -0.016046 4.38357 7.22109 18.74016 0.199435 -0.246661 0.056808 3.00528 2.88202 12.22473 -0.240374 0.225806 -0.016046 3.11904 9.09139 19.65058 -0.039063 -0.078244 0.143793 4.00704 0.78915 11.44190 0.010986 -0.005284 -0.096037 6.72427 4.14110 19.65058 -0.039063 -0.078244 0.143793 0.40180 5.73945 11.44190 0.010986 -0.005284 -0.096037 3.46696 8.86039 17.22816 -0.072480 -0.098581 0.123618 3.68918 1.16695 13.84052 -0.087469 0.046590 -0.082110 7.07219 3.91010 17.22816 -0.072480 -0.098581 0.123618 0.08394 6.11725 13.84052 -0.087469 0.046590 -0.082110 1.98577 7.32994 18.46122 -0.335559 -0.319051 -0.040077 5.36257 2.44893 12.62748 -0.069404 0.002081 0.008264 5.59100 2.37964 18.46122 -0.335559 -0.319051 -0.040077 1.75734 7.39922 12.62748 -0.069404 0.002081 0.008264 1.47153 0.69451 16.37834 -0.081603 0.185736 0.022225 5.42292 9.07343 14.25243 0.116769 -0.031057 -0.048307 5.07677 5.64481 16.37834 -0.081603 0.185736 0.022225 1.81768 4.12313 14.25243 0.116769 -0.031057 -0.048307 2.43443 4.94066 17.04947 0.001270 0.130120 -0.053158 4.94605 4.86727 13.76511 -0.005578 0.186888 0.172714 6.03966 -0.00964 17.04947 0.001270 0.130120 -0.053158 1.34081 9.81756 13.76511 -0.005578 0.186888 0.172714 0.27464 7.83598 15.80152 -0.056762 -0.057162 -0.010640 6.57870 1.92732 14.85331 0.087573 -0.006554 0.223310 3.87987 2.88568 15.80152 -0.056762 -0.057162 -0.010640 2.97347 6.87762 14.85331 0.087573 -0.006554 0.223310 1.02315 0.45571 20.50302 0.132498 0.069100 -0.221760 1.05009 7.88803 22.08502 -0.015790 0.119302 -0.004509 4.62839 5.40600 20.50302 0.132498 0.069100 -0.221760 4.65532 2.93773 22.08502 -0.015790 0.119302 -0.004509 1.51171 5.19466 20.79506 0.231814 0.210471 0.026767 1.97886 2.51061 21.99067 -0.085283 0.136596 0.077445 5.11695 0.24437 20.79506 0.231814 0.210471 0.026767 5.58409 7.46090 21.99067 -0.085283 0.136596 0.077445 3.15729 5.23158 23.02513 -0.000914 0.025508 0.056954 3.23474 2.83350 19.50184 -0.044835 0.051919 0.134239 6.76253 0.28128 23.02513 -0.000914 0.025508 0.056954 6.83997 7.78380 19.50184 -0.044835 0.051919 0.134239 1.32064 1.24499 17.16931 0.010304 -0.018284 -0.026991 5.73039 8.62635 13.40296 0.002355 -0.043011 0.037184 4.92588 6.19528 17.16931 0.010304 -0.018284 -0.026991 2.12516 3.67605 13.40296 0.002355 -0.043011 0.037184 2.33298 0.24591 16.48446 -0.013959 -0.079624 0.049916 4.77971 9.79999 13.99501 -0.157053 -0.007859 0.021264 5.93822 5.19620 16.48446 -0.013959 -0.079624 0.049916 1.17447 4.84969 13.99501 -0.157053 -0.007859 0.021264 1.60691 4.43279 16.91320 -0.148619 -0.000511 0.003068 5.80553 5.38760 13.80005 -0.121496 -0.069485 -0.072996 5.21215 9.38309 16.91320 -0.148619 -0.000511 0.003068 2.20029 0.43730 13.80005 -0.121496 -0.069485 -0.072996 2.14016 5.83652 17.32384 0.004000 -0.100507 0.017694 5.08611 4.13013 13.12801 0.023642 -0.183034 -0.131889 5.74539 0.88622 17.32384 0.004000 -0.100507 0.017694 1.48088 9.08042 13.12801 0.023642 -0.183034 -0.131889 1.24049 7.71488 15.87283 0.217881 -0.039777 -0.075635 6.05395 2.08702 13.99676 0.009522 0.003983 -0.282489 4.84572 2.76459 15.87283 0.217881 -0.039777 -0.075635 2.44871 7.03731 13.99676 0.009522 0.003983 -0.282489 0.04178 7.17616 15.05684 0.146908 0.033713 0.017148 0.14643 2.51296 14.75357 0.081759 0.032723 0.052800 3.64701 2.22587 15.05684 0.146908 0.033713 0.017148 3.75166 7.46325 14.75357 0.081759 0.032723 0.052800 0.76934 1.12925 19.76221 0.063508 -0.101539 0.091384 0.58006 7.27014 22.67589 0.140765 -0.122970 0.009220 4.37458 6.07954 19.76221 0.063508 -0.101539 0.091384 4.18529 2.31985 22.67589 0.140765 -0.122970 0.009220 1.82700 9.85797 20.10361 -0.078621 0.003823 0.056608 1.95879 8.01546 22.41074 -0.004261 -0.059686 -0.023541 5.43223 4.90768 20.10361 -0.078621 0.003823 0.056608 5.56403 3.06517 22.41074 -0.004261 -0.059686 -0.023541 0.74483 4.78827 20.26367 -0.169227 -0.137301 -0.128243 1.12951 2.85084 22.33219 0.051424 -0.076009 -0.003424 4.35006 -0.16202 20.26367 -0.169227 -0.137301 -0.128243 4.73474 7.80113 22.33219 0.051424 -0.076009 -0.003424 1.59098 6.10942 20.45435 0.014238 -0.076432 -0.057057 1.72405 1.71783 21.41625 -0.052367 0.035645 0.040920 5.19622 1.15912 20.45435 0.014238 -0.076432 -0.057057 5.32928 6.66812 21.41625 -0.052367 0.035645 0.040920 2.40950 5.03038 23.62163 -0.028625 0.023871 -0.019082 2.38693 2.70587 19.00538 -0.076127 0.045948 -0.106971 6.01474 0.08009 23.62163 -0.028625 0.023871 -0.019082 5.99217 7.65617 19.00538 -0.076127 0.045948 -0.106971 0.35349 0.17963 23.57592 0.008147 -0.022071 -0.038797 0.39563 7.70635 18.87913 0.150920 0.052661 -0.072414 3.95873 5.12993 23.57592 0.008147 -0.022071 -0.038797 4.00086 2.75606 18.87913 0.150920 0.052661 -0.072414 ----------------------------------------------------------------------------------- total drift: 0.003983 0.003316 -0.007278 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.4269229765 eV energy without entropy= -502.3853525528 energy(sigma->0) = -502.40613776 d Force = 0.1824700E-01[ 0.168E-01, 0.196E-01] d Energy = 0.1823911E-01 0.789E-05 d Force =-0.8931447E+00[-0.846E+00,-0.940E+00] d Ewald =-0.8931272E+00-0.175E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.018239 1 .order -0.018247 -0.019644 -0.016850 (g-gl).g = 0.284E+00 g.g = 0.266E+00 gl.gl = 0.123E+00 g(Force) = 0.266E+00 g(Stress)= 0.000E+00 ortho =-0.590E-02 gamma = 2.30718 trial = 0.07778 opt step = 0.31112 (harmonic = 0.54683) maximal distance =0.02268756 next E = -502.477738 (d E = -0.06905) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4925756E-02 (-0.2085235E+01) number of electron 319.9999967 magnetization augmentation part 24.2841906 magnetization free energy = -0.497376154519E+03 energy without entropy= -0.497334321501E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.3660887E-01 (-0.4068370E-01) number of electron 319.9999967 magnetization augmentation part 24.2874040 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9063 0.9063 free energy = -0.497412763394E+03 energy without entropy= -0.497370680881E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1567551E-03 (-0.1806097E-02) number of electron 319.9999967 magnetization augmentation part 24.2994998 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6047 0.8926 0.3167 free energy = -0.497412606639E+03 energy without entropy= -0.497377150982E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.6667738E-02 (-0.1076933E-01) number of electron 319.9999967 magnetization augmentation part 24.2475937 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8853 1.5254 1.0530 0.0777 free energy = -0.497419274377E+03 energy without entropy= -0.497372275029E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1605557E-02 (-0.6172193E-03) number of electron 319.9999967 magnetization augmentation part 24.3282903 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7419 1.7134 1.0269 0.0761 0.1514 free energy = -0.497417668820E+03 energy without entropy= -0.497394780372E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.7549125E-02 (-0.1517289E-02) number of electron 319.9999967 magnetization augmentation part 24.2924174 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8948 2.2312 1.0168 1.0168 0.0775 0.1315 free energy = -0.497410119695E+03 energy without entropy= -0.497371236874E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2782185E-03 (-0.2895140E-03) number of electron 319.9999967 magnetization augmentation part 24.2872254 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9098 2.3459 1.0105 1.0105 0.8832 0.0775 0.1312 free energy = -0.497409841476E+03 energy without entropy= -0.497368438401E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.6686732E-05 (-0.1545660E-04) number of electron 319.9999967 magnetization augmentation part 24.2872254 magnetization free energy = -0.497409848163E+03 energy without entropy= -0.497367726647E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3222 2 -41.3222 3 -44.4285 4 -44.4285 5 -99.3082 6 -96.2002 7 -99.3083 8 -96.1995 9 -79.2097 10 -75.9812 11 -79.2097 12 -75.9812 13 -79.1596 14 -75.7000 15 -79.1596 16 -75.6996 17 -78.6529 18 -76.2798 19 -78.6529 20 -76.2792 21 -78.9185 22 -76.1717 23 -78.9185 24 -76.1722 25 -78.1558 26 -77.0057 27 -78.1558 28 -77.0058 29 -78.1855 30 -76.5914 31 -78.1855 32 -76.5912 33 -77.3709 34 -77.4058 35 -77.3709 36 -77.4056 37 -80.0915 38 -81.4910 39 -80.0915 40 -81.4910 41 -80.0964 42 -80.9165 43 -80.0964 44 -80.9165 45 -81.5789 46 -79.5111 47 -81.5789 48 -79.5111 49 -42.1027 50 -39.9637 51 -42.1027 52 -39.9636 53 -41.8519 54 -40.1266 55 -41.8520 56 -40.1266 57 -41.8475 58 -39.7137 59 -41.8475 60 -39.7135 61 -41.9388 62 -40.0212 63 -41.9388 64 -40.0211 65 -41.2656 66 -40.0464 67 -41.2657 68 -40.0465 69 -40.1653 70 -41.1663 71 -40.1654 72 -41.1661 73 -42.7915 74 -45.1611 75 -42.7915 76 -45.1611 77 -42.8967 78 -45.3251 79 -42.8967 80 -45.3251 81 -42.7761 82 -44.9401 83 -42.7761 84 -44.9401 85 -43.8602 86 -43.7224 87 -43.8602 88 -43.7224 89 -45.3562 90 -42.8257 91 -45.3562 92 -42.8257 93 -45.3058 94 -42.6895 95 -45.3058 96 -42.6895 E-fermi : -2.0909 XC(G=0): -4.3873 alpha+bet : -3.1374 Fermi energy: -2.0908589836 k-point 1 : 0.0000 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1289546 Edisp (eV): -5.05499 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78597.10692 78224.88774-84895.29395 -99.04137 776.81063 282.89328 Hartree 83274.31732 83408.06105-77440.00432 -94.30821 427.62650 186.20409 E(xc) -1467.93345 -1471.41746 -1472.31992 -0.15653 2.00086 0.53363 Local ************************158000.48134 201.71446 -1129.14183 -449.84125 n-local -843.14582 -841.85148 -851.14394 1.18015 3.74805 0.03035 augment 202.40932 215.27956 218.16533 -0.66059 -4.90927 -1.13721 Kinetic 5997.67014 6179.25247 6230.15981 -9.79994 -73.82239 -15.19064 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.32290 -6.93299 -5.97133 -0.01498 0.20074 0.04020 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-.694E+02 0.370E+01 -.228E+03 0.762E+02 -.454E+01 0.232E+03 -.684E+01 0.844E+00 -.444E+01 0.261E-02 0.309E-03 0.154E-02 -.330E+02 0.483E+01 -.141E+02 0.390E+02 -.543E+01 0.927E+01 -.594E+01 0.649E+00 0.478E+01 -.649E-04 0.271E-03 -.137E-01 -.694E+02 0.370E+01 -.228E+03 0.762E+02 -.454E+01 0.232E+03 -.684E+01 0.844E+00 -.444E+01 0.261E-02 0.310E-03 0.154E-02 -.330E+02 0.483E+01 -.141E+02 0.390E+02 -.543E+01 0.927E+01 -.594E+01 0.649E+00 0.478E+01 -.683E-04 0.287E-03 -.136E-01 ----------------------------------------------------------------------------------------------- -.356E+02 -.149E+02 0.150E+02 -.526E-12 -.256E-12 0.163E-11 0.357E+02 0.149E+02 -.118E+02 -.250E-01 0.491E-01 -.326E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09306 -0.08360 15.18299 0.061600 0.037636 -0.002612 3.51217 4.86670 15.18299 0.061600 0.037636 -0.002612 6.78027 9.02679 21.06115 0.038969 0.030333 0.003428 3.17504 4.07650 21.06115 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----------------------------------------------------------------------------------- total drift: 0.003802 -0.002561 -0.010538 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.4648335816 eV energy without entropy= -502.4227120655 energy(sigma->0) = -502.44377282 d Force = 0.3758695E-01[ 0.246E-01, 0.505E-01] d Energy = 0.3791061E-01-0.324E-03 d Force =-0.2119460E+01[-0.170E+01,-0.254E+01] d Ewald =-0.2118858E+01-0.602E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1395521E+00 (-0.8320358E+01) number of electron 319.9999941 magnetization augmentation part 24.2533859 magnetization free energy = -0.497270289425E+03 energy without entropy= -0.497227819137E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1515085E+00 (-0.1648104E+00) number of electron 319.9999941 magnetization augmentation part 24.3094085 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8376 0.8376 free energy = -0.497421797930E+03 energy without entropy= -0.497396064925E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.1796557E+00 (-0.1214462E-01) number of electron 319.9999941 magnetization augmentation part 24.0270417 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4954 0.8891 0.1018 free energy = -0.497601453639E+03 energy without entropy= -0.497567935816E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.1814197E+00 (-0.5412344E-01) number of electron 319.9999941 magnetization augmentation part 24.2519838 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4395 0.8657 0.3677 0.0851 free energy = -0.497420033936E+03 energy without entropy= -0.497381829080E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.6482606E-02 (-0.3221365E-01) number of electron 319.9999941 magnetization augmentation part 24.3079475 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7201 1.5938 1.0611 0.0921 0.1336 free energy = -0.497426516542E+03 energy without entropy= -0.497407698701E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1295197E-01 (-0.1281582E-02) number of electron 319.9999941 magnetization augmentation part 24.3003767 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8769 2.2331 0.9585 0.9585 0.1435 0.0912 free energy = -0.497413564569E+03 energy without entropy= -0.497391365450E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.5635820E-02 (-0.3809296E-02) number of electron 319.9999941 magnetization augmentation part 24.2709618 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9362 2.2979 1.1282 1.1282 0.8278 0.0912 0.1437 free energy = -0.497407928749E+03 energy without entropy= -0.497372722577E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1637788E-02 (-0.2415632E-02) number of electron 319.9999941 magnetization augmentation part 24.2684395 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9508 2.3950 1.0465 1.0465 0.9663 0.9663 0.0912 0.1437 free energy = -0.497406290961E+03 energy without entropy= -0.497368049150E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1800427E-03 (-0.1058440E-02) number of electron 319.9999941 magnetization augmentation part 24.2551007 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9362 2.3872 1.0583 1.0583 1.1193 1.1193 0.0912 0.1438 0.5120 free energy = -0.497406471004E+03 energy without entropy= -0.497363537080E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.5023561E-03 (-0.1386939E-03) number of electron 319.9999941 magnetization augmentation part 24.2651445 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0459 2.5335 1.7691 1.1606 1.1606 1.1333 0.8841 0.0912 0.1438 0.5365 free energy = -0.497405968648E+03 energy without entropy= -0.497366269989E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2667014E-04 (-0.4253791E-05) number of electron 319.9999941 magnetization augmentation part 24.2651445 magnetization free energy = -0.497405995318E+03 energy without entropy= -0.497364873042E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3479 2 -41.3479 3 -44.4158 4 -44.4159 5 -99.3283 6 -96.2087 7 -99.3284 8 -96.2093 9 -79.1745 10 -75.9408 11 -79.1745 12 -75.9399 13 -79.1315 14 -75.6978 15 -79.1315 16 -75.6991 17 -78.8070 18 -76.3398 19 -78.8070 20 -76.3401 21 -78.8833 22 -76.1798 23 -78.8833 24 -76.1809 25 -78.1710 26 -77.0407 27 -78.1710 28 -77.0408 29 -78.2049 30 -76.5682 31 -78.2049 32 -76.5682 33 -77.4046 34 -77.4031 35 -77.4046 36 -77.4032 37 -80.0611 38 -81.4516 39 -80.0611 40 -81.4516 41 -80.0868 42 -80.9317 43 -80.0868 44 -80.9317 45 -81.5718 46 -79.4595 47 -81.5718 48 -79.4595 49 -42.1371 50 -39.9421 51 -42.1372 52 -39.9417 53 -41.8447 54 -40.1917 55 -41.8447 56 -40.1919 57 -41.8608 58 -39.6408 59 -41.8608 60 -39.6406 61 -41.9478 62 -39.9798 63 -41.9478 64 -39.9802 65 -41.1461 66 -39.9861 67 -41.1461 68 -39.9865 69 -40.2469 70 -41.1031 71 -40.2468 72 -41.1031 73 -42.7443 74 -45.0690 75 -42.7443 76 -45.0690 77 -42.9262 78 -45.2631 79 -42.9262 80 -45.2631 81 -42.7766 82 -44.9824 83 -42.7766 84 -44.9824 85 -43.7687 86 -43.7178 87 -43.7687 88 -43.7178 89 -45.3398 90 -42.7456 91 -45.3398 92 -42.7456 93 -45.2807 94 -42.5691 95 -45.2807 96 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0.00000 0.00000 0.00000 0.00000 vdW -6.33414 -6.93663 -5.97281 -0.00308 0.18129 0.04635 ------------------------------------------------------------------------------------- Total 0.12075 -0.93147 -3.65609 -1.55962 2.89390 3.31180 in kB 0.10423 -0.80405 -3.15595 -1.34627 2.49802 2.85876 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 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-0.004610 3.51023 4.86131 15.18762 0.030722 0.062834 -0.004610 6.77876 9.03028 21.06694 0.065176 0.070312 -0.049195 3.17353 4.07998 21.06694 0.065176 0.070312 -0.049195 3.21264 8.13195 18.46289 -0.188246 -0.335878 0.919590 3.98910 1.81213 12.46232 -0.185135 0.099902 -0.072476 6.81787 3.18165 18.46289 -0.188246 -0.335878 0.919590 0.38387 6.76242 12.46232 -0.185135 0.099902 -0.072476 0.78046 2.26638 18.74451 0.142689 -0.018419 -0.292895 6.60790 7.83625 12.23237 -0.148639 0.039027 0.032941 4.38569 7.21668 18.74451 0.142689 -0.018419 -0.292895 3.00266 2.88595 12.23237 -0.148639 0.039027 0.032941 3.10889 9.04464 19.67396 -0.012132 0.297907 0.269848 4.00201 0.79958 11.42579 -0.035217 -0.062867 0.080754 6.71413 4.09435 19.67396 -0.012132 0.297907 0.269848 0.39678 5.74987 11.42579 -0.035217 -0.062867 0.080754 3.45725 8.88679 17.25237 -0.094833 0.007187 -0.311464 3.65331 1.15707 13.84074 -0.028355 -0.090150 -0.021676 7.06248 3.93649 17.25237 -0.094833 0.007187 -0.311464 0.04808 6.10737 13.84074 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22.65963 0.355774 0.083539 -0.174773 1.82248 9.86589 20.10417 -0.007328 -0.121656 0.024614 1.97882 8.01857 22.40108 -0.200134 -0.119008 -0.096166 5.42772 4.91559 20.10417 -0.007328 -0.121656 0.024614 5.58405 3.06828 22.40108 -0.200134 -0.119008 -0.096166 0.72938 4.77532 20.29986 -0.107486 -0.109764 -0.130669 1.12960 2.84118 22.33170 -0.091251 -0.029996 0.047279 4.33461 -0.17498 20.29986 -0.107486 -0.109764 -0.130669 4.73483 7.79148 22.33170 -0.091251 -0.029996 0.047279 1.60293 6.09152 20.39474 -0.026453 -0.271961 0.036316 1.74430 1.72396 21.40948 -0.073111 0.107681 0.122522 5.20816 1.14122 20.39474 -0.026453 -0.271961 0.036316 5.34953 6.67426 21.40948 -0.073111 0.107681 0.122522 2.41513 5.01707 23.62578 -0.060694 0.057339 -0.094096 2.39189 2.72567 19.00499 0.123326 0.063646 -0.007390 6.02037 0.06678 23.62578 -0.060694 0.057339 -0.094096 5.99713 7.67597 19.00499 0.123326 0.063646 -0.007390 0.34742 0.16927 23.57261 0.025232 0.000940 -0.125827 0.41129 7.71298 18.86453 -0.079058 0.092386 0.172136 3.95266 5.11956 23.57261 0.025232 0.000940 -0.125827 4.01652 2.76268 18.86453 -0.079058 0.092386 0.172136 ----------------------------------------------------------------------------------- total drift: 0.004182 -0.004194 -0.002560 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.4595411494 eV energy without entropy= -502.4184188734 energy(sigma->0) = -502.43898001 d Force =-0.6763123E-02[-0.628E-01, 0.492E-01] d Energy =-0.5292432E-02-0.147E-02 d Force =-0.1749430E+01[-0.988E-01,-0.340E+01] d Ewald =-0.1742474E+01-0.696E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2634599E-01 (-0.2611143E+01) number of electron 319.9999954 magnetization augmentation part 24.2843453 magnetization free energy = -0.497379622657E+03 energy without entropy= -0.497340359981E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4814158E-01 (-0.5121717E-01) number of electron 319.9999953 magnetization augmentation part 24.2485621 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7344 0.7344 free energy = -0.497427764235E+03 energy without entropy= -0.497376721859E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.3897044E-01 (-0.1233293E-01) number of electron 319.9999953 magnetization augmentation part 24.3324258 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5833 0.9276 0.2389 free energy = -0.497466734677E+03 energy without entropy= -0.497448975522E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.3147017E-01 (-0.1035918E-01) number of electron 319.9999953 magnetization augmentation part 24.3196541 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4699 0.9440 0.2329 0.2329 free energy = -0.497435264509E+03 energy without entropy= -0.497414929647E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.8642568E-02 (-0.7455225E-02) number of electron 319.9999954 magnetization augmentation part 24.2936343 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6649 1.3020 0.8985 0.3365 0.1227 free energy = -0.497426621941E+03 energy without entropy= -0.497395143503E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.3611375E-01 (-0.9226175E-02) number of electron 319.9999954 magnetization augmentation part 24.1069789 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7075 1.9265 0.9343 0.2794 0.2794 0.1181 free energy = -0.497462735692E+03 energy without entropy= -0.497402879611E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.3332710E-01 (-0.1590161E-01) number of electron 319.9999953 magnetization augmentation part 24.3171251 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7865 2.2662 0.9129 0.9129 0.2545 0.2545 0.1178 free energy = -0.497429408592E+03 energy without entropy= -0.497406955876E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2086287E-02 (-0.1718346E-03) number of electron 319.9999954 magnetization augmentation part 24.3122582 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8188 2.3011 1.0277 1.0277 0.7485 0.2543 0.2543 0.1179 free energy = -0.497427322305E+03 energy without entropy= -0.497402730717E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.3966259E-02 (-0.3712284E-04) number of electron 319.9999954 magnetization augmentation part 24.2988445 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9355 2.4232 1.5802 1.1365 0.8583 0.8583 0.2550 0.2550 0.1179 free energy = -0.497423356046E+03 energy without entropy= -0.497391595191E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.1235801E-02 (-0.1114967E-03) number of electron 319.9999954 magnetization augmentation part 24.2687547 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9727 2.5510 1.7710 1.0789 0.8997 0.8997 0.9264 0.2551 0.2551 0.1179 free energy = -0.497422120245E+03 energy without entropy= -0.497378184000E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.7324159E-04 (-0.3900591E-04) number of electron 319.9999954 magnetization augmentation part 24.2687547 magnetization free energy = -0.497422047003E+03 energy without entropy= -0.497380582706E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3349 2 -41.3351 3 -44.4214 4 -44.4214 5 -99.3165 6 -96.2045 7 -99.3164 8 -96.2009 9 -79.1937 10 -75.9611 11 -79.1938 12 -75.9663 13 -79.1479 14 -75.7017 15 -79.1479 16 -75.6954 17 -78.7201 18 -76.3063 19 -78.7200 20 -76.3053 21 -78.9020 22 -76.1767 23 -78.9020 24 -76.1724 25 -78.1628 26 -77.0221 27 -78.1630 28 -77.0224 29 -78.1951 30 -76.5821 31 -78.1951 32 -76.5813 33 -77.3883 34 -77.4063 35 -77.3882 36 -77.4063 37 -80.0781 38 -81.4731 39 -80.0782 40 -81.4731 41 -80.0926 42 -80.9233 43 -80.0926 44 -80.9233 45 -81.5760 46 -79.4878 47 -81.5760 48 -79.4878 49 -42.1196 50 -39.9552 51 -42.1198 52 -39.9555 53 -41.8496 54 -40.1568 55 -41.8497 56 -40.1567 57 -41.8545 58 -39.6824 59 -41.8545 60 -39.6823 61 -41.9441 62 -40.0037 63 -41.9441 64 -40.0029 65 -41.2178 66 -40.0207 67 -41.2174 68 -40.0206 69 -40.2037 70 -41.1426 71 -40.2034 72 -41.1430 73 -42.7699 74 -45.1198 75 -42.7699 76 -45.1198 77 -42.9084 78 -45.2980 79 -42.9084 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----------------------------------------------------------------------------------- -0.09392 -0.08596 15.18503 0.048014 0.048701 -0.003790 3.51132 4.86433 15.18503 0.048014 0.048701 -0.003790 6.77961 9.02832 21.06369 0.051076 0.047749 -0.020377 3.17437 4.07803 21.06369 0.051076 0.047749 -0.020377 3.21384 8.13181 18.46427 -0.082109 0.029838 0.526557 3.99394 1.81808 12.45828 -0.092207 -0.056312 0.062490 6.81908 3.18152 18.46427 -0.082109 0.029838 0.526557 0.38871 6.76838 12.45828 -0.092207 -0.056312 0.062490 0.77966 2.26803 18.74288 0.162112 -0.103049 -0.162427 6.60887 7.83478 12.22952 -0.184745 0.111620 0.014205 4.38490 7.21833 18.74288 0.162112 -0.103049 -0.162427 3.00364 2.88448 12.22952 -0.184745 0.111620 0.014205 3.11268 9.06211 19.66523 -0.020995 0.157968 0.224621 4.00389 0.79568 11.43181 -0.018084 -0.049335 0.006275 6.71792 4.11181 19.66523 -0.020995 0.157968 0.224621 0.39866 5.74598 11.43181 -0.018084 -0.049335 0.006275 3.46088 8.87693 17.24333 -0.086619 -0.035322 -0.150707 3.66671 1.16076 13.84066 -0.051159 -0.041140 -0.040915 7.06611 3.92663 17.24333 -0.086619 -0.035322 -0.150707 0.06148 6.11106 13.84066 -0.051159 -0.041140 -0.040915 1.98498 7.31250 18.47116 -0.068923 -0.106567 -0.236246 5.35116 2.43750 12.64445 0.075236 0.034396 0.041680 5.59022 2.36220 18.47116 -0.068923 -0.106567 -0.236246 1.74593 7.38780 12.64445 0.075236 0.034396 0.041680 1.46971 0.71234 16.37058 0.087462 0.036904 -0.023390 5.41598 9.06607 14.25489 0.142469 -0.073478 -0.055649 5.07494 5.66264 16.37058 0.087462 0.036904 -0.023390 1.81074 4.11577 14.25489 0.142469 -0.073478 -0.055649 2.42616 4.93634 17.05737 -0.072782 0.059007 -0.135687 4.94647 4.85965 13.78003 0.093028 0.147500 0.041268 6.03139 -0.01395 17.05737 -0.072782 0.059007 -0.135687 1.34124 9.80995 13.78003 0.093028 0.147500 0.041268 0.29432 7.83570 15.80146 0.345079 -0.096922 0.003357 6.59389 1.92846 14.84919 0.138425 0.137470 0.091322 3.89955 2.88540 15.80146 0.345079 -0.096922 0.003357 2.98866 6.87876 14.84919 0.138425 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0.053753 0.58497 7.26726 22.66570 0.273230 -0.002912 -0.101427 4.38658 6.09274 19.76267 -0.008832 -0.101840 0.053753 4.19020 2.31697 22.66570 0.273230 -0.002912 -0.101427 1.82417 9.86293 20.10396 -0.036227 -0.073851 0.037066 1.97134 8.01741 22.40469 -0.118830 -0.098390 -0.065338 5.42940 4.91264 20.10396 -0.036227 -0.073851 0.037066 5.57657 3.06712 22.40469 -0.118830 -0.098390 -0.065338 0.73515 4.78016 20.28634 -0.132423 -0.122550 -0.130469 1.12956 2.84479 22.33188 -0.039164 -0.046032 0.029151 4.34038 -0.17014 20.28634 -0.132423 -0.122550 -0.130469 4.73480 7.79508 22.33188 -0.039164 -0.046032 0.029151 1.59846 6.09820 20.41701 -0.005842 -0.170956 -0.015048 1.73673 1.72167 21.41201 -0.065257 0.079911 0.091112 5.20370 1.14791 20.41701 -0.005842 -0.170956 -0.015048 5.34197 6.67196 21.41201 -0.065257 0.079911 0.091112 2.41303 5.02205 23.62423 -0.052746 0.042413 -0.062179 2.39004 2.71828 19.00514 0.049141 0.057200 -0.043884 6.01826 0.07175 23.62423 -0.052746 0.042413 -0.062179 5.99527 7.66857 19.00514 0.049141 0.057200 -0.043884 0.34969 0.17314 23.57385 0.021807 -0.009663 -0.090709 0.40544 7.71050 18.86998 0.003814 0.077742 0.082242 3.95493 5.12344 23.57385 0.021807 -0.009663 -0.090709 4.01067 2.76021 18.86998 0.003814 0.077742 0.082242 ----------------------------------------------------------------------------------- total drift: 0.004290 -0.002534 0.008253 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.4763880378 eV energy without entropy= -502.4349237410 energy(sigma->0) = -502.45565589 d Force = 0.1699823E-01[-0.118E-02, 0.352E-01] d Energy = 0.1684689E-01 0.151E-03 d Force = 0.5708341E+00[ 0.109E+01, 0.554E-01] d Ewald = 0.5695021E+00 0.133E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1871266E-01 (-0.2578899E+00) number of electron 319.9999950 magnetization augmentation part 24.2692323 magnetization free energy = -0.497440832907E+03 energy without entropy= -0.497397312202E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1697408E-01 (-0.7751329E-02) number of electron 319.9999950 magnetization augmentation part 24.3223133 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2796 0.2796 free energy = -0.497457806983E+03 energy without entropy= -0.497437345802E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.7711970E-02 (-0.6987155E-02) number of electron 319.9999950 magnetization augmentation part 24.2404822 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4824 0.8568 0.1080 free energy = -0.497450095014E+03 energy without entropy= -0.497400639864E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1665354E-02 (-0.1581849E-01) number of electron 319.9999950 magnetization augmentation part 24.2561576 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4092 0.9860 0.1564 0.0853 free energy = -0.497451760368E+03 energy without entropy= -0.497409195708E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.3896733E-02 (-0.1079441E-02) number of electron 319.9999950 magnetization augmentation part 24.3076988 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7245 1.7365 0.9733 0.1069 0.0815 free energy = -0.497447863635E+03 energy without entropy= -0.497420299141E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2026000E-02 (-0.3468860E-03) number of electron 319.9999950 magnetization augmentation part 24.2558858 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8407 2.2858 0.9405 0.7909 0.1041 0.0821 free energy = -0.497445837635E+03 energy without entropy= -0.497398479182E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.9114873E-03 (-0.2201622E-03) number of electron 319.9999950 magnetization augmentation part 24.2815975 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8584 2.3792 0.9454 0.8197 0.8197 0.1041 0.0820 free energy = -0.497444926148E+03 energy without entropy= -0.497405763298E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.3256129E-05 (-0.1121765E-04) number of electron 319.9999950 magnetization augmentation part 24.2815975 magnetization free energy = -0.497444929404E+03 energy without entropy= -0.497402619339E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3325 2 -41.3326 3 -44.4317 4 -44.4317 5 -99.3273 6 -96.2070 7 -99.3273 8 -96.2050 9 -79.1910 10 -75.9525 11 -79.1910 12 -75.9545 13 -79.1915 14 -75.7022 15 -79.1914 16 -75.6995 17 -78.7074 18 -76.3162 19 -78.7074 20 -76.3156 21 -78.9049 22 -76.1772 23 -78.9048 24 -76.1756 25 -78.1531 26 -77.0171 27 -78.1532 28 -77.0172 29 -78.1900 30 -76.5790 31 -78.1900 32 -76.5788 33 -77.3896 34 -77.3862 35 -77.3895 36 -77.3864 37 -80.0884 38 -81.4794 39 -80.0884 40 -81.4794 41 -80.0953 42 -80.9326 43 -80.0953 44 -80.9326 45 -81.5789 46 -79.4877 47 -81.5789 48 -79.4877 49 -42.1007 50 -39.9563 51 -42.1008 52 -39.9564 53 -41.8490 54 -40.1413 55 -41.8491 56 -40.1411 57 -41.8461 58 -39.7066 59 -41.8461 60 -39.7067 61 -41.9449 62 -39.9790 63 -41.9449 64 -39.9789 65 -41.2410 66 -39.9768 67 -41.2408 68 -39.9770 69 -40.2166 70 -41.1400 71 -40.2165 72 -41.1402 73 -42.7906 74 -45.1446 75 -42.7906 76 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3.75100 -0.07745 augment 202.26616 215.24057 218.09051 -0.65565 -4.63057 -0.95527 Kinetic 5996.28901 6179.18305 6228.17365 -10.11861 -69.77392 -12.26813 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.32980 -6.93455 -5.97250 -0.00839 0.19059 0.04499 ------------------------------------------------------------------------------------- Total 1.91410 -0.55245 -3.77544 -1.13526 2.64332 3.18039 in kB 1.65225 -0.47688 -3.25897 -0.97996 2.28172 2.74532 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 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----------------------------------------------------------------------------------- -0.09381 -0.08636 15.18567 0.041350 0.055670 0.000793 3.51142 4.86394 15.18567 0.041350 0.055670 0.000793 6.77980 9.02921 21.06437 0.051597 0.054034 -0.025169 3.17456 4.07892 21.06437 0.051597 0.054034 -0.025169 3.21287 8.13208 18.46812 -0.043953 -0.047533 0.289525 3.99195 1.81609 12.45983 -0.116816 0.035533 0.019774 6.81811 3.18179 18.46812 -0.043953 -0.047533 0.289525 0.38672 6.76638 12.45983 -0.116816 0.035533 0.019774 0.78116 2.26678 18.74201 0.097929 -0.036890 -0.159345 6.60715 7.83605 12.23037 -0.121606 0.041148 0.019485 4.38640 7.21708 18.74201 0.097929 -0.036890 -0.159345 3.00191 2.88576 12.23037 -0.121606 0.041148 0.019485 3.11153 9.05883 19.66929 -0.012619 0.180145 0.267242 4.00326 0.79630 11.43029 -0.024354 -0.043076 0.023497 6.71676 4.10853 19.66929 -0.012619 0.180145 0.267242 0.39802 5.74660 11.43029 -0.024354 -0.043076 0.023497 3.45924 8.87921 17.24447 -0.117014 -0.102912 0.005522 3.66282 1.15948 13.84035 -0.032724 -0.051266 -0.033448 7.06448 3.92891 17.24447 -0.117014 -0.102912 0.005522 0.05759 6.10977 13.84035 -0.032724 -0.051266 -0.033448 1.98431 7.30894 18.47081 -0.004102 -0.040110 -0.203369 5.34999 2.43601 12.64741 0.053289 0.025593 0.041769 5.58955 2.35865 18.47081 -0.004102 -0.040110 -0.203369 1.74476 7.38630 12.64741 0.053289 0.025593 0.041769 1.47012 0.71540 16.36919 0.049718 0.069574 0.002867 5.41604 9.06434 14.25483 0.086079 -0.004447 -0.024960 5.07536 5.66570 16.36919 0.049718 0.069574 0.002867 1.81080 4.11404 14.25483 0.086079 -0.004447 -0.024960 2.42430 4.93614 17.05751 -0.062452 0.027845 -0.150255 4.94728 4.85965 13.78267 0.019512 0.025557 -0.032181 6.02953 -0.01415 17.05751 -0.062452 0.027845 -0.150255 1.34205 9.80994 13.78267 0.019512 0.025557 -0.032181 0.30012 7.83488 15.80148 0.213970 -0.072303 -0.009698 6.59735 1.92974 14.84928 0.039301 0.105614 0.023657 3.90536 2.88459 15.80148 0.213970 -0.072303 -0.009698 2.99212 6.88003 14.84928 0.039301 0.105614 0.023657 1.02378 0.46056 20.49738 0.108736 0.094306 -0.054096 1.05291 7.91357 22.09563 -0.043838 0.055853 0.112299 4.62902 5.41085 20.49738 0.108736 0.094306 -0.054096 4.65815 2.96328 22.09563 -0.043838 0.055853 0.112299 1.50429 5.20336 20.80608 0.101890 0.099418 -0.079796 1.98193 2.51665 21.99231 0.013054 0.041050 -0.010950 5.10952 0.25306 20.80608 0.101890 0.099418 -0.079796 5.58716 7.46695 21.99231 0.013054 0.041050 -0.010950 3.15330 5.24519 23.02605 0.002541 0.008120 0.112240 3.24395 2.84803 19.49886 -0.046144 0.010013 -0.052525 6.75853 0.29489 23.02605 0.002541 0.008120 0.112240 6.84919 7.79833 19.49886 -0.046144 0.010013 -0.052525 1.31656 1.24771 17.16974 -0.041711 0.059386 0.063923 5.72454 8.62132 13.40123 0.011660 -0.024058 0.043678 4.92179 6.19801 17.16974 -0.041711 0.059386 0.063923 2.11930 3.67102 13.40123 0.011660 -0.024058 0.043678 2.32264 0.24930 16.48898 -0.095286 -0.044859 0.002977 4.76015 9.78366 14.00810 -0.088145 -0.040315 0.003109 5.92788 5.19960 16.48898 -0.095286 -0.044859 0.002977 1.15491 4.83337 14.00810 -0.088145 -0.040315 0.003109 1.58922 4.43697 16.92111 -0.038338 0.014956 -0.003638 5.79842 5.39846 13.80323 -0.144838 -0.135414 -0.065250 5.19445 9.38726 16.92111 -0.038338 0.014956 -0.003638 2.19318 0.44817 13.80323 -0.144838 -0.135414 -0.065250 2.13086 5.83506 17.31852 0.023691 -0.015102 0.066989 5.08440 4.12665 13.13240 -0.009659 -0.013673 0.030794 5.73610 0.88477 17.31852 0.023691 -0.015102 0.066989 1.47916 9.07695 13.13240 -0.009659 -0.013673 0.030794 1.27583 7.71251 15.82293 -0.073905 -0.001706 -0.084412 6.05740 2.09603 13.99361 0.060674 -0.084881 -0.145674 4.88106 2.76222 15.82293 -0.073905 -0.001706 -0.084412 2.45216 7.04633 13.99361 0.060674 -0.084881 -0.145674 0.03460 7.18552 15.06253 0.151693 -0.002773 0.036538 0.17856 2.49482 14.71486 0.008942 -0.023415 0.127456 3.63983 2.23522 15.06253 0.151693 -0.002773 0.036538 3.78379 7.44511 14.71486 0.008942 -0.023415 0.127456 0.78313 1.14367 19.76317 -0.020317 -0.068766 0.005938 0.58791 7.26679 22.66331 0.239208 -0.052425 -0.059013 4.38837 6.09397 19.76317 -0.020317 -0.068766 0.005938 4.19315 2.31650 22.66331 0.239208 -0.052425 -0.059013 1.82344 9.86311 20.10431 -0.020665 -0.076527 0.026857 1.97233 8.01693 22.40323 -0.075932 -0.094595 -0.053594 5.42867 4.91281 20.10431 -0.020665 -0.076527 0.026857 5.57757 3.06663 22.40323 -0.075932 -0.094595 -0.053594 0.73259 4.77792 20.28881 -0.040753 -0.066770 -0.071311 1.12926 2.84348 22.33207 -0.047902 -0.038082 0.038573 4.33783 -0.17237 20.28881 -0.040753 -0.066770 -0.071311 4.73450 7.79378 22.33207 -0.047902 -0.038082 0.038573 1.59958 6.09510 20.41110 0.006273 -0.045876 -0.069959 1.73818 1.72290 21.41208 -0.062269 0.074193 0.085734 5.20481 1.14481 20.41110 0.006273 -0.045876 -0.069959 5.34341 6.67320 21.41208 -0.062269 0.074193 0.085734 2.41316 5.02109 23.62413 -0.076245 0.035753 -0.038781 2.39091 2.72066 19.00475 0.037750 0.053334 -0.055319 6.01839 0.07080 23.62413 -0.076245 0.035753 -0.038781 5.99615 7.67095 19.00475 0.037750 0.053334 -0.055319 0.34928 0.17206 23.57280 0.055477 -0.015585 -0.061835 0.40699 7.71177 18.86922 -0.012744 0.076261 0.093342 3.95451 5.12235 23.57280 0.055477 -0.015585 -0.061835 4.01222 2.76147 18.86922 -0.012744 0.076261 0.093342 ----------------------------------------------------------------------------------- total drift: 0.000089 0.003425 -0.014117 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.4992964980 eV energy without entropy= -502.4569864329 energy(sigma->0) = -502.47814147 d Force = 0.2296024E-01[ 0.183E-01, 0.276E-01] d Energy = 0.2290846E-01 0.518E-04 d Force = 0.3986933E+01[ 0.401E+01, 0.396E+01] d Ewald = 0.3986881E+01 0.519E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.022908 1 .order -0.022960 -0.027615 -0.018305 (g-gl).g = 0.109E+00 g.g = 0.165E+00 gl.gl = 0.266E+00 g(Force) = 0.165E+00 g(Stress)= 0.000E+00 ortho = 0.451E-02 gamma = 0.41066 trial = 0.16548 opt step = 0.49085 (harmonic = 0.49085) maximal distance =0.01721943 next E = -502.517344 (d E = -0.04096) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1890977E-02 (-0.9969028E+00) number of electron 319.9999950 magnetization augmentation part 24.2703295 magnetization free energy = -0.497446817125E+03 energy without entropy= -0.497404534790E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.2237953E-01 (-0.2221289E-01) number of electron 319.9999950 magnetization augmentation part 24.3141129 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6688 0.6688 free energy = -0.497469196652E+03 energy without entropy= -0.497443018152E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) :-0.7634684E-01 (-0.2706724E-02) number of electron 319.9999950 magnetization augmentation part 24.0527754 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5098 0.9457 0.0740 free energy = -0.497545543491E+03 energy without entropy= -0.497490595426E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) : 0.7999593E-01 (-0.2024364E-01) number of electron 319.9999950 magnetization augmentation part 24.2952459 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5618 0.9194 0.6985 0.0675 free energy = -0.497465547560E+03 energy without entropy= -0.497434210896E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) :-0.1464315E-01 (-0.1805652E-01) number of electron 319.9999950 magnetization augmentation part 24.2891447 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7752 1.8417 1.0425 0.0676 0.1490 free energy = -0.497480190710E+03 energy without entropy= -0.497449941178E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1584208E-01 (-0.6030352E-03) number of electron 319.9999950 magnetization augmentation part 24.2827702 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8867 2.2443 0.9783 0.9783 0.0676 0.1648 free energy = -0.497464348625E+03 energy without entropy= -0.497427710130E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.9293901E-03 (-0.4064427E-02) number of electron 319.9999950 magnetization augmentation part 24.2588080 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8369 2.2826 0.9578 0.9578 0.5859 0.0676 0.1696 free energy = -0.497465278015E+03 energy without entropy= -0.497420785924E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1806588E-02 (-0.2026026E-02) number of electron 319.9999950 magnetization augmentation part 24.2816610 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8351 2.3519 1.0219 1.0219 0.7185 0.4937 0.0676 0.1704 free energy = -0.497463471428E+03 energy without entropy= -0.497425428269E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.2450550E-03 (-0.1850663E-03) number of electron 319.9999950 magnetization augmentation part 24.2750243 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9481 2.5611 1.3725 1.0776 0.9697 0.9697 0.3961 0.0676 0.1705 free energy = -0.497463226372E+03 energy without entropy= -0.497422586013E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1159759E-03 (-0.2694810E-04) number of electron 319.9999950 magnetization augmentation part 24.2706279 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9799 2.5568 1.4653 1.1835 1.1835 0.9932 0.7625 0.4363 0.0676 0.1705 free energy = -0.497463342348E+03 energy without entropy= -0.497421186735E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1143023E-03 (-0.2718946E-04) number of electron 319.9999950 magnetization augmentation part 24.2732896 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0563 2.2820 2.2820 1.2725 1.2725 0.9873 0.9873 0.8130 0.4287 0.0676 0.1705 free energy = -0.497463228046E+03 energy without entropy= -0.497421921657E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.9450156E-05 (-0.1634767E-04) number of electron 319.9999950 magnetization augmentation part 24.2732896 magnetization free energy = -0.497463218596E+03 energy without entropy= -0.497422520564E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3279 2 -41.3279 3 -44.4518 4 -44.4518 5 -99.3469 6 -96.2161 7 -99.3469 8 -96.2150 9 -79.1865 10 -75.9393 11 -79.1865 12 -75.9406 13 -79.2781 14 -75.7101 15 -79.2781 16 -75.7085 17 -78.6825 18 -76.3407 19 -78.6825 20 -76.3404 21 -78.9111 22 -76.1829 23 -78.9111 24 -76.1816 25 -78.1338 26 -77.0098 27 -78.1337 28 -77.0098 29 -78.1804 30 -76.5769 31 -78.1804 32 -76.5768 33 -77.3930 34 -77.3488 35 -77.3931 36 -77.3487 37 -80.1103 38 -81.4916 39 -80.1103 40 -81.4916 41 -80.1018 42 -80.9516 43 -80.1018 44 -80.9516 45 -81.5833 46 -79.4888 47 -81.5833 48 -79.4887 49 -42.0632 50 -39.9641 51 -42.0632 52 -39.9640 53 -41.8456 54 -40.1110 55 -41.8455 56 -40.1110 57 -41.8311 58 -39.7609 59 -41.8311 60 -39.7610 61 -41.9479 62 -39.9328 63 -41.9479 64 -39.9328 65 -41.2917 66 -39.8922 67 -41.2918 68 -39.8922 69 -40.2401 70 -41.1383 71 -40.2402 72 -41.1382 73 -42.8353 74 -45.1893 75 -42.8353 76 -45.1893 77 -43.0037 78 -45.3445 79 -43.0037 80 -45.3445 81 -42.7159 82 -44.9881 83 -42.7159 84 -44.9881 85 -43.9270 86 -43.7596 87 -43.9270 88 -43.7596 89 -45.3807 90 -42.8009 91 -45.3807 92 -42.8009 93 -45.3320 94 -42.6124 95 -45.3320 96 -42.6124 E-fermi : -2.0811 XC(G=0): -4.3867 alpha+bet : -3.1374 Fermi energy: -2.0811428887 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7440 2.00000 2 -27.7289 2.00000 3 -26.3098 2.00000 4 -26.2732 2.00000 5 -26.1274 2.00000 6 -26.0976 2.00000 7 -25.5780 2.00000 8 -25.5711 2.00000 9 -24.8323 2.00000 10 -24.7400 2.00000 11 -24.6592 2.00000 12 -24.6448 2.00000 13 -24.6204 2.00000 14 -24.6154 2.00000 15 -24.1067 2.00000 16 -24.1003 2.00000 17 -23.6530 2.00000 18 -23.6513 2.00000 19 -23.5219 2.00000 20 -23.5024 2.00000 21 -23.4699 2.00000 22 -23.4166 2.00000 23 -22.9480 2.00000 24 -22.8876 2.00000 25 -22.8263 2.00000 26 -22.8153 2.00000 27 -22.1395 2.00000 28 -22.1262 2.00000 29 -21.8961 2.00000 30 -21.8923 2.00000 31 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(eV/Angst) ----------------------------------------------------------------------------------- -0.09362 -0.08714 15.18694 0.028868 0.069635 0.009099 3.51162 4.86316 15.18694 0.028868 0.069635 0.009099 6.78017 9.03096 21.06571 0.052569 0.066448 -0.038131 3.17493 4.08066 21.06571 0.052569 0.066448 -0.038131 3.21097 8.13262 18.47567 0.029575 -0.201646 -0.172186 3.98803 1.81216 12.46287 -0.163213 0.208724 -0.115613 6.81620 3.18233 18.47567 0.029575 -0.201646 -0.172186 0.38280 6.76246 12.46287 -0.163213 0.208724 -0.115613 0.78411 2.26432 18.74029 -0.025749 0.090132 -0.146869 6.60375 7.83855 12.23206 0.014544 -0.115766 0.048631 4.38935 7.21462 18.74029 -0.025749 0.090132 -0.146869 2.99851 2.88826 12.23206 0.014544 -0.115766 0.048631 3.10926 9.05239 19.67728 0.002557 0.223985 0.355138 4.00202 0.79752 11.42732 -0.037200 -0.000650 0.106377 6.71450 4.10209 19.67728 0.002557 0.223985 0.355138 0.39678 5.74781 11.42732 -0.037200 -0.000650 0.106377 3.45603 8.88369 17.24673 -0.173974 -0.228176 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14.84946 -0.147251 0.046148 -0.101120 1.02569 0.46363 20.49413 0.071273 0.019499 0.097580 1.05317 7.92046 22.10064 -0.051076 0.142159 0.024817 4.63093 5.41392 20.49413 0.071273 0.019499 0.097580 4.65840 2.97017 22.10064 -0.051076 0.142159 0.024817 1.50517 5.20954 20.80807 -0.103647 -0.258469 -0.093241 1.98283 2.51881 21.99263 0.015890 0.041826 -0.013956 5.11040 0.25924 20.80807 -0.103647 -0.258469 -0.093241 5.58807 7.46911 21.99263 0.015890 0.041826 -0.013956 3.15239 5.24872 23.02849 -0.016283 0.028338 0.022393 3.24539 2.85192 19.49728 0.006656 0.020742 -0.038150 6.75763 0.29843 23.02849 -0.016283 0.028338 0.022393 6.85062 7.80222 19.49728 0.006656 0.020742 -0.038150 1.31489 1.24944 17.17109 -0.038526 0.030564 0.008335 5.72300 8.61986 13.40183 0.036868 -0.053050 -0.026254 4.92013 6.19973 17.17109 -0.038526 0.030564 0.008335 2.11777 3.66956 13.40183 0.036868 -0.053050 -0.026254 2.31814 0.24987 16.49015 -0.027711 -0.084900 0.011735 4.75312 9.77942 14.01145 0.008748 -0.127278 0.024626 5.92338 5.20016 16.49015 -0.027711 -0.084900 0.011735 1.14788 4.82912 14.01145 0.008748 -0.127278 0.024626 1.58402 4.43832 16.92316 -0.036191 0.008565 -0.005855 5.79362 5.39891 13.80308 -0.006074 -0.049728 -0.052103 5.18925 9.38861 16.92316 -0.036191 0.008565 -0.005855 2.18838 0.44862 13.80308 -0.006074 -0.049728 -0.052103 2.12877 5.83407 17.31794 0.017007 0.042995 0.079428 5.08397 4.12472 13.13319 -0.031316 0.098271 0.142161 5.73401 0.88378 17.31794 0.017007 0.042995 0.079428 1.47874 9.07501 13.13319 -0.031316 0.098271 0.142161 1.28244 7.71206 15.80849 0.170492 -0.029202 -0.071169 6.05862 2.09745 13.98992 0.129999 -0.109610 -0.029890 4.88767 2.76176 15.80849 0.170492 -0.029202 -0.071169 2.45338 7.04774 13.98992 0.129999 -0.109610 -0.029890 0.03477 7.18802 15.06444 0.151237 -0.010949 0.050678 0.18650 2.48921 14.70639 0.100580 0.045849 0.125156 3.64000 2.23772 15.06444 0.151237 -0.010949 0.050678 3.79173 7.43950 14.70639 0.100580 0.045849 0.125156 0.78665 1.14610 19.76415 -0.042891 -0.001476 -0.090260 0.59369 7.26587 22.65862 0.175796 -0.142842 0.010850 4.39189 6.09639 19.76415 -0.042891 -0.001476 -0.090260 4.19893 2.31557 22.65862 0.175796 -0.142842 0.010850 1.82201 9.86346 20.10500 0.010710 -0.082167 0.005253 1.97429 8.01598 22.40036 -0.010138 -0.091264 -0.042837 5.42724 4.91316 20.10500 0.010710 -0.082167 0.005253 5.57952 3.06568 22.40036 -0.010138 -0.091264 -0.042837 0.72756 4.77352 20.29367 0.132335 0.041847 0.036852 1.12866 2.84092 22.33243 -0.051797 -0.029103 0.047263 4.33280 -0.17677 20.29367 0.132335 0.041847 0.036852 4.73390 7.79121 22.33243 -0.051797 -0.029103 0.047263 1.60177 6.08900 20.39949 0.029914 0.193156 -0.183214 1.74102 1.72533 21.41222 -0.057016 0.063700 0.073833 5.20700 1.13871 20.39949 0.029914 0.193156 -0.183214 5.34625 6.67562 21.41222 -0.057016 0.063700 0.073833 2.41340 5.01922 23.62395 -0.107216 0.025667 -0.004037 2.39263 2.72533 19.00398 0.014826 0.045928 -0.078334 6.01864 0.06892 23.62395 -0.107216 0.025667 -0.004037 5.99787 7.67563 19.00398 0.014826 0.045928 -0.078334 0.34846 0.16993 23.57075 0.109896 -0.026894 -0.014831 0.41004 7.71425 18.86773 -0.045075 0.073303 0.114635 3.95369 5.12022 23.57075 0.109896 -0.026894 -0.014831 4.01527 2.76395 18.86773 -0.045075 0.073303 0.114635 ----------------------------------------------------------------------------------- total drift: 0.006179 -0.000802 -0.000630 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.5176435794 eV energy without entropy= -502.4769455477 energy(sigma->0) = -502.49729456 d Force = 0.1850112E-01[ 0.101E-02, 0.360E-01] d Energy = 0.1834708E-01 0.154E-03 d Force = 0.8000850E+01[ 0.811E+01, 0.789E+01] d Ewald = 0.8000477E+01 0.372E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2153596E-01 (-0.4267186E+00) number of electron 319.9999938 magnetization augmentation part 24.2792860 magnetization free energy = -0.497484764004E+03 energy without entropy= -0.497445893927E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1423113E-01 (-0.8917388E-02) number of electron 319.9999938 magnetization augmentation part 24.2043445 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3090 0.3090 free energy = -0.497498995129E+03 energy without entropy= -0.497440040622E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.7418463E-02 (-0.8853581E-03) number of electron 319.9999938 magnetization augmentation part 24.3203479 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5868 1.0522 0.1213 free energy = -0.497506413593E+03 energy without entropy= -0.497485048305E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.8833604E-02 (-0.4735861E-03) number of electron 319.9999938 magnetization augmentation part 24.3114520 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5999 1.0882 0.1339 0.5776 free energy = -0.497497579989E+03 energy without entropy= -0.497473837672E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.4947961E-03 (-0.2635061E-02) number of electron 319.9999938 magnetization augmentation part 24.2917572 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6821 1.5145 0.9746 0.1301 0.1091 free energy = -0.497497085193E+03 energy without entropy= -0.497466564164E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.4646317E-02 (-0.1153569E-02) number of electron 319.9999938 magnetization augmentation part 24.2533080 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7783 2.0562 0.9362 0.6579 0.1349 0.1063 free energy = -0.497492438876E+03 energy without entropy= -0.497444874951E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.7220547E-03 (-0.5933903E-04) number of electron 319.9999938 magnetization augmentation part 24.2759201 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8691 2.1515 0.9509 0.9509 0.9202 0.1347 0.1062 free energy = -0.497491716821E+03 energy without entropy= -0.497451433659E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3195902E-03 (-0.7082266E-05) number of electron 319.9999938 magnetization augmentation part 24.2615540 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9184 2.2316 1.2583 1.2583 0.9140 0.5259 0.1348 0.1062 free energy = -0.497492036411E+03 energy without entropy= -0.497446868435E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) : 0.3226629E-03 (-0.4341242E-05) number of electron 319.9999938 magnetization augmentation part 24.2745859 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9864 2.4874 1.7206 1.1514 0.8487 0.8487 0.5937 0.1348 0.1062 free energy = -0.497491713748E+03 energy without entropy= -0.497451048980E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.7744013E-05 (-0.3073980E-05) number of electron 319.9999938 magnetization augmentation part 24.2745859 magnetization free energy = -0.497491721492E+03 energy without entropy= -0.497450871141E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -41.3316 3 -44.4602 4 -44.4602 5 -99.3607 6 -96.2116 7 -99.3607 8 -96.2104 9 -79.2038 10 -75.9478 11 -79.2038 12 -75.9471 13 -79.2781 14 -75.7034 15 -79.2781 16 -75.7040 17 -78.6973 18 -76.3284 19 -78.6973 20 -76.3275 21 -78.9344 22 -76.1682 23 -78.9344 24 -76.1686 25 -78.1373 26 -77.0055 27 -78.1373 28 -77.0056 29 -78.1880 30 -76.5790 31 -78.1880 32 -76.5791 33 -77.3944 34 -77.3359 35 -77.3945 36 -77.3356 37 -80.1108 38 -81.4991 39 -80.1108 40 -81.4991 41 -80.0989 42 -80.9559 43 -80.0989 44 -80.9559 45 -81.5821 46 -79.4996 47 -81.5821 48 -79.4996 49 -42.0691 50 -39.9544 51 -42.0691 52 -39.9545 53 -41.8470 54 -40.1099 55 -41.8470 56 -40.1097 57 -41.8443 58 -39.7670 59 -41.8443 60 -39.7672 61 -41.9482 62 -39.9565 63 -41.9482 64 -39.9563 65 -41.2944 66 -39.8661 67 -41.2945 68 -39.8658 69 -40.2609 70 -41.1234 71 -40.2611 72 -41.1234 73 -42.8463 74 -45.2038 75 -42.8463 76 -45.2038 77 -43.0135 78 -45.3608 79 -43.0135 80 -45.3608 81 -42.7097 82 -44.9858 83 -42.7097 84 -44.9858 85 -43.9033 86 -43.7729 87 -43.9033 88 -43.7729 89 -45.3831 90 -42.8157 91 -45.3831 92 -42.8157 93 -45.3311 94 -42.6330 95 -45.3311 96 -42.6330 E-fermi : -2.0785 XC(G=0): -4.3939 alpha+bet : -3.1374 Fermi energy: -2.0785060081 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7443 2.00000 2 -27.7291 2.00000 3 -26.3131 2.00000 4 -26.2746 2.00000 5 -26.1400 2.00000 6 -26.1082 2.00000 7 -25.5850 2.00000 8 -25.5782 2.00000 9 -24.8312 2.00000 10 -24.7350 2.00000 11 -24.6491 2.00000 12 -24.6345 2.00000 13 -24.6247 2.00000 14 -24.6144 2.00000 15 -24.1200 2.00000 16 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-91.91956 751.34847 249.94102 Hartree 83272.77413 83396.35011-77442.73792 -89.95979 419.37922 174.08860 E(xc) -1467.66239 -1471.19901 -1472.09162 -0.14687 1.89456 0.47762 Local ************************158002.60134 190.42021 -1101.81418 -410.92747 n-local -844.11220 -842.28357 -850.45620 1.13371 3.93759 -0.06146 augment 202.16421 215.23970 218.13399 -0.63511 -4.49570 -0.80040 Kinetic 5995.42339 6179.44914 6228.50330 -9.65062 -68.33509 -10.21664 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.33822 -6.93094 -5.97742 -0.00697 0.19112 0.04842 ------------------------------------------------------------------------------------- Total 2.43945 -0.59407 -4.03157 -0.76501 2.10599 2.54968 in kB 2.10574 -0.51281 -3.48006 -0.66036 1.81790 2.20089 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 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0.681E+00 0.469E+01 -.203E-03 0.782E-04 -.605E-02 ----------------------------------------------------------------------------------------------- -.313E+02 -.243E+01 0.218E+02 -.227E-12 0.125E-12 0.143E-11 0.314E+02 0.243E+01 -.201E+02 0.188E-02 -.204E-02 -.162E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09318 -0.08682 15.18779 0.015451 0.068803 0.003822 3.51206 4.86347 15.18779 0.015451 0.068803 0.003822 6.78097 9.03274 21.06608 0.047277 0.070269 -0.037785 3.17574 4.08244 21.06608 0.047277 0.070269 -0.037785 3.21016 8.13070 18.47825 0.038787 -0.127487 -0.074876 3.98388 1.81215 12.46340 -0.041965 0.157409 -0.072855 6.81540 3.18040 18.47825 0.038787 -0.127487 -0.074876 0.37865 6.76244 12.46340 -0.041965 0.157409 -0.072855 0.78558 2.26386 18.73763 -0.048593 0.105913 -0.115914 6.60189 7.83875 12.23360 -0.018323 -0.079416 0.032511 4.39082 7.21415 18.73763 -0.048593 0.105913 -0.115914 2.99665 2.88846 12.23360 -0.018323 -0.079416 0.032511 3.10794 9.05105 19.68598 0.010498 0.079350 0.207929 4.00086 0.79823 11.42673 -0.045119 0.013903 0.104925 6.71318 4.10075 19.68598 0.010498 0.079350 0.207929 0.39563 5.74853 11.42673 -0.045119 0.013903 0.104925 3.45218 8.88382 17.25144 -0.161469 -0.175439 0.269205 3.65067 1.15464 13.83923 0.003684 -0.057745 -0.020298 7.05742 3.93353 17.25144 -0.161469 -0.175439 0.269205 0.04543 6.10494 13.83923 0.003684 -0.057745 -0.020298 1.98353 7.29879 18.46824 0.109251 0.092823 -0.080339 5.34632 2.43136 12.65727 -0.064148 -0.012345 0.026623 5.58876 2.34850 18.46824 0.109251 0.092823 -0.080339 1.74109 7.38166 12.65727 -0.064148 -0.012345 0.026623 1.47116 0.72648 16.36547 -0.016620 0.112436 0.044454 5.41593 9.06038 14.25504 -0.018345 0.111224 0.039390 5.07640 5.67677 16.36547 -0.016620 0.112436 0.044454 1.81069 4.11008 14.25504 -0.018345 0.111224 0.039390 2.41797 4.93515 17.05599 -0.034548 -0.003770 -0.160561 4.94841 4.85730 13.78905 -0.177876 -0.160114 -0.114806 6.02321 -0.01515 17.05599 -0.034548 -0.003770 -0.160561 1.34317 9.80760 13.78905 -0.177876 -0.160114 -0.114806 0.31789 7.83202 15.80121 -0.064412 0.017454 -0.000873 6.60656 1.93424 14.84844 -0.131790 0.039365 -0.105071 3.92313 2.88173 15.80121 -0.064412 0.017454 -0.000873 3.00133 6.88454 14.84844 -0.131790 0.039365 -0.105071 1.02762 0.46567 20.49328 0.008993 0.024667 0.139774 1.05275 7.92614 22.10390 -0.066442 0.149192 0.015619 4.63285 5.41596 20.49328 0.008993 0.024667 0.139774 4.65798 2.97585 22.10390 -0.066442 0.149192 0.015619 1.50454 5.21034 20.80822 -0.076193 -0.169822 -0.124187 1.98355 2.52056 21.99267 -0.010234 0.062793 0.007649 5.10978 0.26004 20.80822 -0.076193 -0.169822 -0.124187 5.58878 7.47086 21.99267 -0.010234 0.062793 0.007649 3.15167 5.25114 23.03019 -0.011701 0.035163 -0.001428 3.24632 2.85447 19.49592 -0.002788 0.033422 -0.001139 6.75691 0.30085 23.03019 -0.011701 0.035163 -0.001428 6.85155 7.80477 19.49592 -0.002788 0.033422 -0.001139 1.31347 1.25080 17.17199 -0.036556 0.035459 0.014989 5.72250 8.61840 13.40190 0.030212 -0.037238 -0.013736 4.91871 6.20110 17.17199 -0.036556 0.035459 0.014989 2.11726 3.66810 13.40190 0.030212 -0.037238 -0.013736 2.31516 0.24926 16.49098 -0.034764 -0.075569 0.013523 4.74904 9.77548 14.01371 0.014069 -0.113962 0.012339 5.92039 5.19955 16.49098 -0.034764 -0.075569 0.013523 1.14380 4.82518 14.01371 0.014069 -0.113962 0.012339 1.58052 4.43922 16.92432 -0.048203 -0.002532 -0.015619 5.79069 5.39862 13.80241 0.033623 -0.028365 -0.048182 5.18575 9.38951 16.92432 -0.048203 -0.002532 -0.015619 2.18546 0.44833 13.80241 0.033623 -0.028365 -0.048182 2.12772 5.83396 17.31848 0.027485 0.020135 0.067449 5.08337 4.12466 13.13524 -0.021770 0.028057 0.083388 5.73296 0.88367 17.31848 0.027485 0.020135 0.067449 1.47814 9.07496 13.13524 -0.021770 0.028057 0.083388 1.28827 7.71146 15.79911 0.212127 -0.030478 -0.066993 6.06079 2.09707 13.98740 0.128771 -0.106082 -0.023613 4.89350 2.76117 15.79911 0.212127 -0.030478 -0.066993 2.45555 7.04736 13.98740 0.128771 -0.106082 -0.023613 0.03655 7.18938 15.06614 0.127889 -0.047434 0.018708 0.19234 2.48638 14.70274 0.078598 0.041866 0.126128 3.64179 2.23908 15.06614 0.127889 -0.047434 0.018708 3.79758 7.43668 14.70274 0.078598 0.041866 0.126128 0.78827 1.14752 19.76373 -0.035817 0.001607 -0.100500 0.59909 7.26373 22.65595 0.143802 -0.167884 0.021198 4.39350 6.09781 19.76373 -0.035817 0.001607 -0.100500 4.20432 2.31343 22.65595 0.143802 -0.167884 0.021198 1.82128 9.86275 20.10547 0.054290 -0.094426 -0.011078 1.97534 8.01440 22.39817 0.041165 -0.078189 -0.046361 5.42651 4.91246 20.10547 0.054290 -0.094426 -0.011078 5.58057 3.06410 22.39817 0.041165 -0.078189 -0.046361 0.72605 4.77138 20.29697 0.126151 0.044002 0.034104 1.12773 2.83907 22.33317 -0.028564 -0.025429 0.044748 4.33128 -0.17892 20.29697 0.126151 0.044002 0.034104 4.73297 7.78936 22.33317 -0.028564 -0.025429 0.044748 1.60340 6.08752 20.39054 0.018148 0.110838 -0.149454 1.74207 1.72748 21.41312 -0.050802 0.038266 0.051282 5.20863 1.13723 20.39054 0.018148 0.110838 -0.149454 5.34731 6.67777 21.41312 -0.050802 0.038266 0.051282 2.41236 5.01839 23.62379 -0.100621 0.022675 0.008050 2.39382 2.72862 19.00266 0.012458 0.041727 -0.087380 6.01759 0.06809 23.62379 -0.100621 0.022675 0.008050 5.99905 7.67892 19.00266 0.012458 0.041727 -0.087380 0.34920 0.16836 23.56936 0.098728 -0.030436 -0.005478 0.41135 7.71654 18.86812 -0.033794 0.065341 0.090717 3.95443 5.11866 23.56936 0.098728 -0.030436 -0.005478 4.01658 2.76625 18.86812 -0.033794 0.065341 0.090717 ----------------------------------------------------------------------------------- total drift: 0.006395 -0.000288 0.013653 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.5460982098 eV energy without entropy= -502.5052478582 energy(sigma->0) = -502.52567303 d Force = 0.2846267E-01[ 0.252E-01, 0.317E-01] d Energy = 0.2845463E-01 0.804E-05 d Force = 0.4559010E+01[ 0.464E+01, 0.448E+01] d Ewald = 0.4558999E+01 0.110E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.028455 1 .order -0.028463 -0.031712 -0.025214 (g-gl).g = 0.138E+00 g.g = 0.135E+00 gl.gl = 0.165E+00 g(Force) = 0.135E+00 g(Stress)= 0.000E+00 ortho = 0.311E-02 gamma = 0.83909 trial = 0.23055 opt step = 0.92222 (harmonic = 1.12512) maximal distance =0.03480289 next E = -502.595021 (d E = -0.07738) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1641156E-01 (-0.3833136E+01) number of electron 319.9999924 magnetization augmentation part 24.2829524 magnetization free energy = -0.497475302190E+03 energy without entropy= -0.497439385091E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1079849E+00 (-0.8026972E-01) number of electron 319.9999925 magnetization augmentation part 24.1009721 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3605 0.3605 free energy = -0.497583287136E+03 energy without entropy= -0.497518405950E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.1789051E-01 (-0.3424975E-01) number of electron 319.9999924 magnetization augmentation part 24.3359292 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6076 1.0438 0.1713 free energy = -0.497601177650E+03 energy without entropy= -0.497579628607E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1628367E-01 (-0.2606952E-02) number of electron 319.9999924 magnetization augmentation part 24.3167573 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8732 0.1871 0.9396 1.4929 free energy = -0.497584893976E+03 energy without entropy= -0.497563731190E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1449226E-01 (-0.4255513E-02) number of electron 319.9999924 magnetization augmentation part 24.3107251 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7342 1.5912 0.9359 0.1818 0.2279 free energy = -0.497570401714E+03 energy without entropy= -0.497552273633E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1008063E-01 (-0.4314845E-02) number of electron 319.9999924 magnetization augmentation part 24.3117154 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8341 1.9692 0.9304 0.9304 0.1854 0.1553 free energy = -0.497560321088E+03 energy without entropy= -0.497539447302E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1529188E-01 (-0.8144825E-03) number of electron 319.9999924 magnetization augmentation part 24.3080497 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8973 2.1394 0.9977 0.9977 0.9126 0.1859 0.1508 free energy = -0.497545029205E+03 energy without entropy= -0.497522149310E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.3001837E-02 (-0.4871787E-03) number of electron 319.9999924 magnetization augmentation part 24.2247046 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8917 2.2335 0.9634 0.9634 0.8728 0.8728 0.1863 0.1498 free energy = -0.497542027369E+03 energy without entropy= -0.497488188467E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.7961577E-02 (-0.1437492E-02) number of electron 319.9999924 magnetization augmentation part 24.3122008 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9764 2.3018 1.4210 1.4210 0.9296 0.7009 0.7009 0.1863 0.1496 free energy = -0.497549988946E+03 energy without entropy= -0.497528767024E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1423486E-02 (-0.1541305E-03) number of electron 319.9999924 magnetization augmentation part 24.3117992 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9551 2.2515 1.1012 1.1012 1.1361 1.1361 0.7672 0.7672 0.1863 0.1496 free energy = -0.497548565460E+03 energy without entropy= -0.497526907148E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.8112397E-02 (-0.2870829E-04) number of electron 319.9999924 magnetization augmentation part 24.2988671 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0450 2.2890 2.2890 0.9161 0.9161 1.2056 0.8968 0.8968 0.7047 0.1863 0.1496 free energy = -0.497540453063E+03 energy without entropy= -0.497511726096E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1971471E-02 (-0.4562227E-04) number of electron 319.9999924 magnetization augmentation part 24.2730968 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0426 2.6470 1.9302 1.4910 0.9015 0.9015 0.9554 0.8550 0.8550 0.5963 0.1863 0.1496 free energy = -0.497538481592E+03 energy without entropy= -0.497498542944E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.4566470E-04 (-0.2662389E-04) number of electron 319.9999924 magnetization augmentation part 24.2730968 magnetization free energy = -0.497538527256E+03 energy without entropy= -0.497499616597E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3450 2 -41.3449 3 -44.4808 4 -44.4808 5 -99.4015 6 -96.1980 7 -99.4016 8 -96.1997 9 -79.2535 10 -75.9719 11 -79.2534 12 -75.9701 13 -79.2776 14 -75.6846 15 -79.2776 16 -75.6870 17 -78.7419 18 -76.2946 19 -78.7419 20 -76.2951 21 -79.0037 22 -76.1255 23 -79.0037 24 -76.1274 25 -78.1473 26 -76.9951 27 -78.1472 28 -76.9949 29 -78.2135 30 -76.5861 31 -78.2135 32 -76.5865 33 -77.4047 34 -77.3008 35 -77.4047 36 -77.3009 37 -80.1129 38 -81.5177 39 -80.1129 40 -81.5177 41 -80.0886 42 -80.9654 43 -80.0886 44 -80.9654 45 -81.5750 46 -79.5319 47 -81.5750 48 -79.5319 49 -42.0865 50 -39.9286 51 -42.0864 52 -39.9285 53 -41.8495 54 -40.1071 55 -41.8495 56 -40.1071 57 -41.8847 58 -39.7883 59 -41.8847 60 -39.7884 61 -41.9500 62 -40.0321 63 -41.9500 64 -40.0324 65 -41.2987 66 -39.7910 67 -41.2988 68 -39.7912 69 -40.3258 70 -41.0790 71 -40.3260 72 -41.0790 73 -42.8771 74 -45.2315 75 -42.8771 76 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3.42306 -0.12464 augment 202.07016 215.26946 218.18996 -0.57794 -4.46729 -0.61744 Kinetic 5993.96126 6179.90047 6230.06396 -8.20850 -66.94246 -8.00703 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.35308 -6.92379 -5.99076 -0.00752 0.19617 0.04713 ------------------------------------------------------------------------------------- Total 3.10909 -0.51731 -3.87434 -0.68444 1.31471 2.25260 in kB 2.68377 -0.44655 -3.34434 -0.59081 1.13486 1.94445 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 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----------------------------------------------------------------------------------- -0.09186 -0.08589 15.19036 -0.023940 0.066492 -0.011950 3.51338 4.86441 15.19036 -0.023940 0.066492 -0.011950 6.78338 9.03807 21.06720 0.030503 0.081951 -0.038501 3.17815 4.08777 21.06720 0.030503 0.081951 -0.038501 3.20775 8.12493 18.48599 0.071008 0.068981 0.197463 3.97145 1.81211 12.46497 0.318691 -0.008288 0.016001 6.81299 3.17464 18.48599 0.071008 0.068981 0.197463 0.36621 6.76240 12.46497 0.318691 -0.008288 0.016001 0.78998 2.26248 18.72967 -0.118628 0.154290 -0.024416 6.59631 7.83935 12.23822 -0.108336 0.017568 -0.005219 4.39522 7.21277 18.72967 -0.118628 0.154290 -0.024416 2.99107 2.88906 12.23822 -0.108336 0.017568 -0.005219 3.10399 9.04703 19.71208 0.032909 -0.329551 -0.212399 3.99741 0.80038 11.42497 -0.070721 0.081148 0.135813 6.70922 4.09673 19.71208 0.032909 -0.329551 -0.212399 0.39217 5.75068 11.42497 -0.070721 0.081148 0.135813 3.44065 8.88420 17.26558 -0.124726 -0.016068 0.167730 3.63715 1.14773 13.83765 0.005086 -0.012179 -0.040691 7.04588 3.93391 17.26558 -0.124726 -0.016068 0.167730 0.03191 6.09803 13.83765 0.005086 -0.012179 -0.040691 1.98513 7.28929 18.46255 0.080723 0.102054 0.079755 5.34220 2.42626 12.66939 -0.258224 -0.061437 -0.044771 5.59037 2.33900 18.46255 0.080723 0.102054 0.079755 1.73697 7.37655 12.66939 -0.258224 -0.061437 -0.044771 1.47184 0.74167 16.36250 0.013536 0.044979 0.015311 5.41523 9.05868 14.25604 0.004671 0.057437 0.046400 5.07707 5.69197 16.36250 0.013536 0.044979 0.015311 1.81000 4.10839 14.25604 0.004671 0.057437 0.046400 2.41000 4.93332 17.05062 -0.013102 0.087013 -0.113388 4.94701 4.85029 13.79262 -0.331953 -0.004152 0.063232 6.01523 -0.01698 17.05062 -0.013102 0.087013 -0.113388 1.34177 9.80059 13.79262 -0.331953 -0.004152 0.063232 0.33696 7.82827 15.80028 -0.115517 0.143036 0.086012 6.61378 1.94025 14.84538 -0.074732 0.024600 -0.119007 3.94219 2.87798 15.80028 -0.115517 0.143036 0.086012 3.00855 6.89055 14.84538 -0.074732 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-0.064922 -0.041788 0.016979 1.13156 4.81336 14.02050 0.033791 -0.079066 -0.021777 1.57003 4.44192 16.92778 -0.082065 -0.034519 -0.043084 5.78193 5.39776 13.80041 0.149443 0.035340 -0.036567 5.17527 9.39221 16.92778 -0.082065 -0.034519 -0.043084 2.17669 0.44747 13.80041 0.149443 0.035340 -0.036567 2.12457 5.83363 17.32008 0.059183 -0.049660 0.031452 5.08157 4.12450 13.14139 0.008804 -0.193002 -0.098992 5.72980 0.88334 17.32008 0.059183 -0.049660 0.031452 1.47633 9.07479 13.14139 0.008804 -0.193002 -0.098992 1.30575 7.70968 15.77098 0.313002 -0.031003 -0.056552 6.06730 2.09593 13.97983 0.122143 -0.096127 -0.006778 4.91099 2.75938 15.77098 0.313002 -0.031003 -0.056552 2.46206 7.04623 13.97983 0.122143 -0.096127 -0.006778 0.04191 7.19347 15.07124 0.056106 -0.155063 -0.074641 0.20986 2.47791 14.69181 0.003311 0.024973 0.133517 3.64715 2.24317 15.07124 0.056106 -0.155063 -0.074641 3.81510 7.42820 14.69181 0.003311 0.024973 0.133517 0.79311 1.15179 19.76247 -0.014236 0.009768 -0.129819 0.61527 7.25732 22.64793 0.060576 -0.215309 0.024128 4.39835 6.10208 19.76247 -0.014236 0.009768 -0.129819 4.22051 2.30702 22.64793 0.060576 -0.215309 0.024128 1.81908 9.86064 20.10688 0.182073 -0.131095 -0.057746 1.97849 8.00966 22.39163 0.165550 -0.040305 -0.074214 5.42432 4.91034 20.10688 0.182073 -0.131095 -0.057746 5.58372 3.05936 22.39163 0.165550 -0.040305 -0.074214 0.72150 4.76493 20.30687 0.111459 0.053945 0.028171 1.12494 2.83352 22.33540 0.054139 -0.018890 0.029473 4.32673 -0.18536 20.30687 0.111459 0.053945 0.028171 4.73017 7.78382 22.33540 0.054139 -0.018890 0.029473 1.60830 6.08308 20.36371 -0.022201 -0.146804 -0.030740 1.74524 1.73393 21.41583 -0.032199 -0.037726 -0.016414 5.21353 1.13279 20.36371 -0.022201 -0.146804 -0.030740 5.35047 6.68423 21.41583 -0.032199 -0.037726 -0.016414 2.40922 5.01590 23.62333 -0.067781 0.016467 0.034241 2.39738 2.73850 18.99868 0.005650 0.029137 -0.113537 6.01446 0.06561 23.62333 -0.067781 0.016467 0.034241 6.00261 7.68879 18.99868 0.005650 0.029137 -0.113537 0.35141 0.16366 23.56520 0.051815 -0.039470 0.012472 0.41528 7.72342 18.86927 -0.000407 0.041464 0.020604 3.95664 5.11396 23.56520 0.051815 -0.039470 0.012472 4.02052 2.77312 18.86927 -0.000407 0.041464 0.020604 ----------------------------------------------------------------------------------- total drift: 0.002038 0.002659 -0.005456 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.5928842225 eV energy without entropy= -502.5539735635 energy(sigma->0) = -502.57342889 d Force = 0.4685016E-01[ 0.181E-01, 0.756E-01] d Energy = 0.4678601E-01 0.641E-04 d Force = 0.1464376E+02[ 0.154E+02, 0.139E+02] d Ewald = 0.1464374E+02 0.187E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2959953E-01 (-0.9297439E+00) number of electron 319.9999934 magnetization augmentation part 24.2805988 magnetization free energy = -0.497568081119E+03 energy without entropy= -0.497533210169E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.6820325E-01 (-0.1978819E-01) number of electron 319.9999935 magnetization augmentation part 24.0650389 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1201 0.1201 free energy = -0.497636284373E+03 energy without entropy= -0.497574099198E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.4564033E-01 (-0.1943562E-01) number of electron 319.9999934 magnetization augmentation part 24.3057611 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4427 0.8095 0.0760 free energy = -0.497590644041E+03 energy without entropy= -0.497568417684E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3819154E-02 (-0.2015221E-02) number of electron 319.9999934 magnetization augmentation part 24.2972927 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3925 0.7879 0.0775 0.3121 free energy = -0.497586824888E+03 energy without entropy= -0.497560586913E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) :-0.1227327E-02 (-0.7640577E-02) number of electron 319.9999934 magnetization augmentation part 24.2852831 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8048 2.0619 0.9719 0.0774 0.1079 free energy = -0.497588052215E+03 energy without entropy= -0.497557726303E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.4951029E-02 (-0.1119717E-02) number of electron 319.9999934 magnetization augmentation part 24.2465745 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8627 2.2812 1.0154 0.8303 0.0773 0.1091 free energy = -0.497583101187E+03 energy without entropy= -0.497535565975E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.8263359E-03 (-0.1217802E-03) number of electron 319.9999934 magnetization augmentation part 24.2646233 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8947 2.4153 0.9750 0.9750 0.8167 0.0773 0.1091 free energy = -0.497582274851E+03 energy without entropy= -0.497540299713E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8344139E-04 (-0.4243734E-04) number of electron 319.9999934 magnetization augmentation part 24.2646233 magnetization free energy = -0.497582191409E+03 energy without entropy= -0.497541706153E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3347 2 -41.3347 3 -44.4867 4 -44.4867 5 -99.4076 6 -96.1920 7 -99.4077 8 -96.1918 9 -79.2813 10 -75.9503 11 -79.2813 12 -75.9509 13 -79.3108 14 -75.6823 15 -79.3108 16 -75.6811 17 -78.7362 18 -76.2762 19 -78.7362 20 -76.2760 21 -79.0002 22 -76.1482 23 -79.0002 24 -76.1475 25 -78.1454 26 -76.9849 27 -78.1454 28 -76.9850 29 -78.2172 30 -76.5688 31 -78.2172 32 -76.5688 33 -77.3786 34 -77.3074 35 -77.3789 36 -77.3072 37 -80.1148 38 -81.5209 39 -80.1148 40 -81.5209 41 -80.1069 42 -80.9613 43 -80.1069 44 -80.9613 45 -81.5683 46 -79.5462 47 -81.5683 48 -79.5461 49 -42.0851 50 -39.8991 51 -42.0850 52 -39.8995 53 -41.8456 54 -40.1182 55 -41.8456 56 -40.1182 57 -41.8735 58 -39.7148 59 -41.8735 60 -39.7148 61 -41.9595 62 -40.0091 63 -41.9596 64 -40.0085 65 -41.1941 66 -39.8176 67 -41.1943 68 -39.8168 69 -40.2936 70 -41.0682 71 -40.2940 72 -41.0681 73 -42.8650 74 -45.2023 75 -42.8649 76 -45.2023 77 -42.9951 78 -45.3667 79 -42.9951 80 -45.3667 81 -42.7307 82 -44.9983 83 -42.7307 84 -44.9983 85 -43.8550 86 -43.7928 87 -43.8550 88 -43.7927 89 -45.3598 90 -42.8668 91 -45.3598 92 -42.8668 93 -45.2963 94 -42.7024 95 -45.2963 96 -42.7024 E-fermi : -2.0687 XC(G=0): -4.4019 alpha+bet : -3.1374 Fermi energy: -2.0687262626 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7905 2.00000 2 -27.7755 2.00000 3 -26.3020 2.00000 4 -26.2582 2.00000 5 -26.1449 2.00000 6 -26.1078 2.00000 7 -25.6035 2.00000 8 -25.5970 2.00000 9 -24.8339 2.00000 10 -24.7378 2.00000 11 -24.6314 2.00000 12 -24.6241 2.00000 13 -24.6166 2.00000 14 -24.6136 2.00000 15 -24.1690 2.00000 16 -24.1595 2.00000 17 -23.7238 2.00000 18 -23.7102 2.00000 19 -23.6099 2.00000 20 -23.5744 2.00000 21 -23.5055 2.00000 22 -23.4173 2.00000 23 -22.9726 2.00000 24 -22.9174 2.00000 25 -22.8440 2.00000 26 -22.8332 2.00000 27 -22.1234 2.00000 28 -22.1111 2.00000 29 -21.8398 2.00000 30 -21.8383 2.00000 31 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3.59976 -0.06662 augment 202.01615 215.21669 218.17399 -0.50574 -4.44804 -0.55298 Kinetic 5992.66178 6179.47197 6230.12443 -7.35981 -66.99520 -7.07461 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.36719 -6.92362 -5.99871 -0.00776 0.19777 0.04496 ------------------------------------------------------------------------------------- Total 1.59590 -1.06835 -4.05201 -0.58435 1.25434 2.37727 in kB 1.37759 -0.92220 -3.49770 -0.50441 1.08275 2.05207 external pressure = -1.01 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 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----------------------------------------------------------------------------------- -0.09166 -0.08448 15.19127 -0.048154 0.047722 -0.002057 3.51358 4.86581 15.19127 -0.048154 0.047722 -0.002057 6.78488 9.04159 21.06710 0.005272 0.077260 -0.018612 3.17964 4.09129 21.06710 0.005272 0.077260 -0.018612 3.20779 8.12351 18.49228 -0.033520 0.049345 0.099210 3.97094 1.81197 12.46588 0.075144 0.024503 0.096442 6.81303 3.17321 18.49228 -0.033520 0.049345 0.099210 0.36570 6.76226 12.46588 0.075144 0.024503 0.096442 0.79007 2.26422 18.72589 -0.019712 0.071465 0.054977 6.59228 7.83988 12.24012 -0.042201 -0.027527 -0.011469 4.39531 7.21451 18.72589 -0.019712 0.071465 0.054977 2.98705 2.88958 12.24012 -0.042201 -0.027527 -0.011469 3.10279 9.04033 19.72004 0.015560 -0.304590 -0.157265 3.99486 0.80252 11.42627 -0.062255 0.001462 0.021628 6.70803 4.09004 19.72004 0.015560 -0.304590 -0.157265 0.38962 5.75282 11.42627 -0.062255 0.001462 0.021628 3.43383 8.88413 17.27415 -0.077482 0.094979 0.073995 3.63144 1.14460 13.83636 0.006689 -0.003082 -0.016523 7.03906 3.93383 17.27415 -0.077482 0.094979 0.073995 0.02621 6.09489 13.83636 0.006689 -0.003082 -0.016523 1.98704 7.28677 18.46133 0.026938 0.064239 0.153519 5.33654 2.42314 12.67390 -0.105804 0.018459 -0.059612 5.59227 2.33648 18.46133 0.026938 0.064239 0.153519 1.73131 7.37344 12.67390 -0.105804 0.018459 -0.059612 1.47233 0.74885 16.36146 0.006707 0.036274 0.014968 5.41501 9.05883 14.25717 0.041007 -0.005601 0.037116 5.07756 5.69915 16.36146 0.006707 0.036274 0.014968 1.80977 4.10853 14.25717 0.041007 -0.005601 0.037116 2.40639 4.93385 17.04661 -0.047724 0.022149 -0.113631 4.94140 4.84723 13.79510 -0.127327 0.048230 -0.019295 6.01163 -0.01645 17.04661 -0.047724 0.022149 -0.113631 1.33617 9.79752 13.79510 -0.127327 0.048230 -0.019295 0.34337 7.82883 15.80119 0.150964 0.057431 0.016810 6.61574 1.94319 14.84228 -0.001547 0.021598 -0.072710 3.94860 2.87853 15.80119 0.150964 0.057431 0.016810 3.01050 6.89349 14.84228 -0.001547 0.021598 -0.072710 1.03325 0.47504 20.49359 -0.038150 0.004191 0.107652 1.04943 7.95269 22.11829 -0.011078 0.038433 0.169633 4.63848 5.42533 20.49359 -0.038150 0.004191 0.107652 4.65467 3.00239 22.11829 -0.011078 0.038433 0.169633 1.50196 5.21532 20.80527 0.054248 0.049444 -0.162279 1.98515 2.52999 21.99398 -0.023777 0.046576 0.002028 5.10719 0.26502 20.80527 0.054248 0.049444 -0.162279 5.59038 7.48028 21.99398 -0.023777 0.046576 0.002028 3.14866 5.26230 23.03661 -0.003290 0.036186 0.002672 3.24983 2.86646 19.49167 -0.057627 0.064207 0.070622 6.75389 0.31200 23.03661 -0.003290 0.036186 0.002672 6.85507 7.81676 19.49167 -0.057627 0.064207 0.070622 1.30692 1.25737 17.17631 -0.021181 0.040008 0.020178 5.72053 8.61229 13.40252 0.009261 0.024232 0.049053 4.91215 6.20767 17.17631 -0.021181 0.040008 0.020178 2.11530 3.66200 13.40252 0.009261 0.024232 0.049053 2.30139 0.24601 16.49478 -0.068121 -0.030973 0.024173 4.73207 9.75741 14.02307 0.010329 -0.031663 -0.038599 5.90663 5.19631 16.49478 -0.068121 -0.030973 0.024173 1.12684 4.80711 14.02307 0.010329 -0.031663 -0.038599 1.56431 4.44255 16.92862 -0.036195 -0.004439 -0.045726 5.78043 5.39793 13.79900 0.018018 -0.038497 -0.023219 5.16954 9.39284 16.92862 -0.036195 -0.004439 -0.045726 2.17520 0.44763 13.79900 0.018018 -0.038497 -0.023219 2.12411 5.83274 17.32125 0.046417 -0.012537 0.035096 5.08093 4.12151 13.14253 -0.028222 -0.147531 -0.045696 5.72935 0.88244 17.32125 0.046417 -0.012537 0.035096 1.47570 9.07181 13.14253 -0.028222 -0.147531 -0.045696 1.31796 7.70845 15.75809 0.046428 0.017059 -0.032983 6.07192 2.09399 13.97649 0.104683 -0.077696 -0.027697 4.92319 2.75815 15.75809 0.046428 0.017059 -0.032983 2.46669 7.04429 13.97649 0.104683 -0.077696 -0.027697 0.04505 7.19287 15.07229 0.045892 -0.120600 -0.033925 0.21741 2.47466 14.68914 -0.049967 0.011180 0.130975 3.65028 2.24258 15.07229 0.045892 -0.120600 -0.033925 3.82264 7.42496 14.68914 -0.049967 0.011180 0.130975 0.79497 1.15376 19.75997 0.001638 -0.029462 -0.067962 0.62311 7.25132 22.64487 0.077643 -0.130414 -0.053471 4.40020 6.10406 19.75997 0.001638 -0.029462 -0.067962 4.22834 2.30103 22.64487 0.077643 -0.130414 -0.053471 1.82090 9.85775 20.10660 0.057339 -0.043086 0.023553 1.98234 8.00702 22.38771 0.073780 -0.026525 -0.130891 5.42613 4.90746 20.10660 0.057339 -0.043086 0.023553 5.58757 3.05673 22.38771 0.073780 -0.026525 -0.130891 0.72123 4.76299 20.31153 0.080066 0.050135 0.002269 1.12456 2.83087 22.33680 -0.040170 0.028856 0.077661 4.32647 -0.18731 20.31153 0.080066 0.050135 0.002269 4.72979 7.78116 22.33680 -0.040170 0.028856 0.077661 1.61006 6.07897 20.35177 -0.021464 -0.070725 -0.078628 1.74610 1.73612 21.41675 -0.014072 -0.006032 0.003837 5.21530 1.12868 20.35177 -0.021464 -0.070725 -0.078628 5.35134 6.68642 21.41675 -0.014072 -0.006032 0.003837 2.40686 5.01509 23.62365 -0.001164 0.030824 0.001972 2.39898 2.74316 18.99527 0.040092 0.034724 -0.086227 6.01209 0.06479 23.62365 -0.001164 0.030824 0.001972 6.00422 7.69346 18.99527 0.040092 0.034724 -0.086227 0.35314 0.16106 23.56361 -0.013998 -0.035065 -0.012782 0.41696 7.72699 18.87008 0.000085 0.034875 0.021217 3.95837 5.11135 23.56361 -0.013998 -0.035065 -0.012782 4.02219 2.77669 18.87008 0.000085 0.034875 0.021217 ----------------------------------------------------------------------------------- total drift: -0.000644 0.009173 0.000001 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.6351377505 eV energy without entropy= -502.5946524945 energy(sigma->0) = -502.61489512 d Force = 0.4217962E-01[ 0.309E-01, 0.535E-01] d Energy = 0.4225353E-01-0.739E-04 d Force =-0.1923746E+01[-0.176E+01,-0.209E+01] d Ewald =-0.1923535E+01-0.211E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.042254 1 .order -0.042180 -0.053463 -0.030896 (g-gl).g = 0.128E+00 g.g = 0.146E+00 gl.gl = 0.135E+00 g(Force) = 0.146E+00 g(Stress)= 0.000E+00 ortho = 0.261E-01 gamma = 0.94512 trial = 0.31296 opt step = 0.74144 (harmonic = 0.74144) maximal distance =0.02891085 next E = -502.656214 (d E = -0.06333) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4061099E-02 (-0.1742739E+01) number of electron 319.9999963 magnetization augmentation part 24.2754147 magnetization free energy = -0.497578213752E+03 energy without entropy= -0.497544119368E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.9469390E-01 (-0.3713894E-01) number of electron 319.9999964 magnetization augmentation part 24.0449990 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1501 0.1501 free energy = -0.497672907647E+03 energy without entropy= -0.497613953761E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.5025357E-01 (-0.2962083E-01) number of electron 319.9999963 magnetization augmentation part 24.3030601 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4426 0.7955 0.0896 free energy = -0.497622654080E+03 energy without entropy= -0.497602385836E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1600695E-03 (-0.1118633E-01) number of electron 319.9999963 magnetization augmentation part 24.3004576 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3896 0.8195 0.0928 0.2565 free energy = -0.497622814150E+03 energy without entropy= -0.497603274963E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.9907846E-02 (-0.1048637E-01) number of electron 319.9999963 magnetization augmentation part 24.2952420 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8278 2.1064 0.9516 0.0917 0.1614 free energy = -0.497612906304E+03 energy without entropy= -0.497589558196E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.5042045E-02 (-0.2375598E-02) number of electron 319.9999963 magnetization augmentation part 24.2221200 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8707 2.2699 1.0368 0.7925 0.0915 0.1628 free energy = -0.497607864260E+03 energy without entropy= -0.497555768109E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2806970E-02 (-0.3028230E-03) number of electron 319.9999963 magnetization augmentation part 24.2650967 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9253 2.4046 1.0390 1.0390 0.8146 0.0915 0.1627 free energy = -0.497605057289E+03 energy without entropy= -0.497565583766E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.7879307E-04 (-0.4261989E-04) number of electron 319.9999963 magnetization augmentation part 24.2650967 magnetization free energy = -0.497605136083E+03 energy without entropy= -0.497563718784E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3217 2 -41.3219 3 -44.4938 4 -44.4938 5 -99.4175 6 -96.1850 7 -99.4176 8 -96.1842 9 -79.3198 10 -75.9238 11 -79.3198 12 -75.9239 13 -79.3578 14 -75.6785 15 -79.3578 16 -75.6774 17 -78.7288 18 -76.2541 19 -78.7289 20 -76.2537 21 -78.9959 22 -76.1799 23 -78.9959 24 -76.1787 25 -78.1429 26 -76.9724 27 -78.1428 28 -76.9727 29 -78.2225 30 -76.5459 31 -78.2225 32 -76.5458 33 -77.3441 34 -77.3190 35 -77.3444 36 -77.3186 37 -80.1182 38 -81.5240 39 -80.1182 40 -81.5240 41 -80.1320 42 -80.9553 43 -80.1320 44 -80.9553 45 -81.5579 46 -79.5657 47 -81.5579 48 -79.5657 49 -42.0838 50 -39.8601 51 -42.0838 52 -39.8608 53 -41.8375 54 -40.1343 55 -41.8375 56 -40.1343 57 -41.8587 58 -39.6170 59 -41.8587 60 -39.6172 61 -41.9723 62 -39.9782 63 -41.9724 64 -39.9779 65 -41.0537 66 -39.8561 67 -41.0542 68 -39.8555 69 -40.2494 70 -41.0557 71 -40.2497 72 -41.0550 73 -42.8479 74 -45.1528 75 -42.8479 76 -45.1528 77 -42.9360 78 -45.3188 79 -42.9360 80 -45.3188 81 -42.7905 82 -45.0328 83 -42.7905 84 -45.0328 85 -43.8957 86 -43.7700 87 -43.8957 88 -43.7700 89 -45.3249 90 -42.8771 91 -45.3249 92 -42.8770 93 -45.2597 94 -42.7138 95 -45.2597 96 -42.7138 E-fermi : -2.0676 XC(G=0): -4.4053 alpha+bet : -3.1374 Fermi energy: -2.0675867355 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.8489 2.00000 2 -27.8343 2.00000 3 -26.2736 2.00000 4 -26.2286 2.00000 5 -26.1141 2.00000 6 -26.0762 2.00000 7 -25.6057 2.00000 8 -25.5988 2.00000 9 -24.8498 2.00000 10 -24.7689 2.00000 11 -24.6482 2.00000 12 -24.6338 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7.21689 18.72072 0.116590 -0.041280 0.162793 2.98154 2.89030 12.24272 0.053516 -0.095571 -0.015599 3.10115 9.03117 19.73093 -0.007752 -0.272529 -0.082199 3.99137 0.80546 11.42804 -0.052340 -0.094124 -0.117810 6.70639 4.08087 19.73093 -0.007752 -0.272529 -0.082199 0.38614 5.75575 11.42804 -0.052340 -0.094124 -0.117810 3.42450 8.88402 17.28590 -0.013948 0.249212 -0.053133 3.62363 1.14030 13.83460 0.009210 0.010172 0.014700 7.02973 3.93373 17.28590 -0.013948 0.249212 -0.053133 0.01840 6.09059 13.83460 0.009210 0.010172 0.014700 1.98964 7.28332 18.45965 -0.044563 0.013037 0.255008 5.32879 2.41888 12.68007 0.104470 0.128501 -0.073052 5.59488 2.33303 18.45965 -0.044563 0.013037 0.255008 1.72356 7.36918 12.68007 0.104470 0.128501 -0.073052 1.47300 0.75868 16.36004 0.003885 0.020295 0.019304 5.41470 9.05902 14.25872 0.088981 -0.088804 0.023917 5.07824 5.70897 16.36004 0.003885 0.020295 0.019304 1.80946 4.10873 14.25872 0.088981 -0.088804 0.023917 2.40145 4.93458 17.04112 -0.096589 -0.064969 -0.112583 4.93372 4.84304 13.79849 0.144601 0.114051 -0.135962 6.00669 -0.01572 17.04112 -0.096589 -0.064969 -0.112583 1.32849 9.79333 13.79849 0.144601 0.114051 -0.135962 0.35214 7.82959 15.80242 0.502928 -0.058479 -0.087144 6.61842 1.94722 14.83803 0.101937 0.020746 -0.009863 3.95738 2.87929 15.80242 0.502928 -0.058479 -0.087144 3.01319 6.89751 14.83803 0.101937 0.020746 -0.009863 1.03304 0.47948 20.49749 0.137597 -0.043513 -0.097904 1.04661 7.96571 22.12461 0.126902 -0.143802 0.372910 4.63828 5.42978 20.49749 0.137597 -0.043513 -0.097904 4.65184 3.01541 22.12461 0.126902 -0.143802 0.372910 1.50100 5.21885 20.80063 0.117284 -0.016925 -0.061613 1.98440 2.53570 21.99563 0.075176 -0.060889 -0.097173 5.10623 0.26855 20.80063 0.117284 -0.016925 -0.061613 5.58963 7.48600 21.99563 0.075176 -0.060889 -0.097173 3.14748 5.26763 23.03841 -0.011779 0.010895 0.088267 3.25082 2.87242 19.49148 -0.093708 0.053879 0.020733 6.75272 0.31734 23.03841 -0.011779 0.010895 0.088267 6.85606 7.82272 19.49148 -0.093708 0.053879 0.020733 1.30378 1.26076 17.17855 -0.007426 0.027902 0.001176 5.71991 8.60992 13.40310 0.005603 0.044429 0.084161 4.90901 6.21105 17.17855 -0.007426 0.027902 0.001176 2.11468 3.65963 13.40310 0.005603 0.044429 0.084161 2.29481 0.24408 16.49658 -0.078830 -0.012391 0.032124 4.72560 9.74885 14.02659 -0.021484 0.030646 -0.060456 5.90004 5.19437 16.49658 -0.078830 -0.012391 0.032124 1.12037 4.79856 14.02659 -0.021484 0.030646 -0.060456 1.55647 4.44341 16.92975 0.027698 0.037179 -0.050057 5.77839 5.39815 13.79707 -0.151626 -0.133453 -0.003188 5.16170 9.39371 16.92975 0.027698 0.037179 -0.050057 2.17316 0.44786 13.79707 -0.151626 -0.133453 -0.003188 2.12349 5.83152 17.32284 0.029852 0.036075 0.039980 5.08006 4.11742 13.14409 -0.079568 -0.086341 0.028448 5.72872 0.88122 17.32284 0.029852 0.036075 0.039980 1.47482 9.06772 13.14409 -0.079568 -0.086341 0.028448 1.33466 7.70676 15.74045 -0.308022 0.081623 0.010619 6.07826 2.09134 13.97192 0.081100 -0.053254 -0.058545 4.93990 2.75647 15.74045 -0.308022 0.081623 0.010619 2.47302 7.04163 13.97192 0.081100 -0.053254 -0.058545 0.04934 7.19206 15.07374 0.033457 -0.073210 0.023206 0.22774 2.47022 14.68550 -0.126238 -0.008653 0.128517 3.65458 2.24177 15.07374 0.033457 -0.073210 0.023206 3.83297 7.42051 14.68550 -0.126238 -0.008653 0.128517 0.79751 1.15646 19.75655 0.022925 -0.082126 0.016869 0.63384 7.24312 22.64067 0.103647 0.011850 -0.171283 4.40275 6.10676 19.75655 0.022925 -0.082126 0.016869 4.23907 2.29282 22.64067 0.103647 0.011850 -0.171283 1.82337 9.85381 20.10623 -0.102607 0.072639 0.130810 1.98760 8.00341 22.38234 -0.071747 -0.000523 -0.212008 5.42861 4.90351 20.10623 -0.102607 0.072639 0.130810 5.59284 3.05312 22.38234 -0.071747 -0.000523 -0.212008 0.72087 4.76033 20.31790 0.038507 0.045643 -0.031788 1.12404 2.82723 22.33871 -0.164656 0.089703 0.140676 4.32611 -0.18997 20.31790 0.038507 0.045643 -0.031788 4.72928 7.77752 22.33871 -0.164656 0.089703 0.140676 1.61247 6.07334 20.33543 -0.021606 0.024697 -0.143540 1.74729 1.73912 21.41799 0.010397 0.037540 0.030961 5.21771 1.12304 20.33543 -0.021606 0.024697 -0.143540 5.35253 6.68941 21.41799 0.010397 0.037540 0.030961 2.40362 5.01397 23.62408 0.094659 0.052764 -0.045727 2.40118 2.74955 18.99059 0.087366 0.042325 -0.048584 6.00885 0.06368 23.62408 0.094659 0.052764 -0.045727 6.00642 7.69984 18.99059 0.087366 0.042325 -0.048584 0.35550 0.15749 23.56143 -0.110182 -0.026715 -0.051133 0.41925 7.73187 18.87119 -0.000243 0.025906 0.022285 3.96074 5.10779 23.56143 -0.110182 -0.026715 -0.051133 4.02449 2.78157 18.87119 -0.000243 0.025906 0.022285 ----------------------------------------------------------------------------------- total drift: 0.007056 0.013217 0.010878 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.6562447905 eV energy without entropy= -502.6148274918 energy(sigma->0) = -502.63553614 d Force = 0.2068015E-01[-0.939E-03, 0.423E-01] d Energy = 0.2110704E-01-0.427E-03 d Force =-0.2090782E+01[-0.178E+01,-0.240E+01] d Ewald =-0.2090146E+01-0.636E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1611509E-01 (-0.8350735E+00) number of electron 319.9999977 magnetization augmentation part 24.2726639 magnetization free energy = -0.497621172382E+03 energy without entropy= -0.497583473884E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2021917E-01 (-0.1635798E-01) number of electron 319.9999977 magnetization augmentation part 24.2025136 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2654 0.2654 free energy = -0.497641391553E+03 energy without entropy= -0.497584372333E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.3225115E-02 (-0.6974019E-03) number of electron 319.9999977 magnetization augmentation part 24.3078083 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4525 0.7903 0.1147 free energy = -0.497644616668E+03 energy without entropy= -0.497622932230E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.8401158E-02 (-0.2878449E-03) number of electron 319.9999977 magnetization augmentation part 24.2915524 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8463 0.1215 1.1771 1.2402 free energy = -0.497636215510E+03 energy without entropy= -0.497606802261E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1402314E-01 (-0.2908017E-02) number of electron 319.9999977 magnetization augmentation part 24.1966636 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7823 1.9342 0.9977 0.1181 0.0793 free energy = -0.497650238654E+03 energy without entropy= -0.497600191791E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.7882274E-02 (-0.5881244E-02) number of electron 319.9999977 magnetization augmentation part 24.1943510 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7814 2.1304 1.0100 0.5731 0.1229 0.0703 free energy = -0.497642356380E+03 energy without entropy= -0.497583305083E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.7591940E-02 (-0.3320038E-03) number of electron 319.9999977 magnetization augmentation part 24.2853341 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8393 2.3733 0.9386 0.9386 0.5921 0.1230 0.0703 free energy = -0.497634764439E+03 energy without entropy= -0.497601506043E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.2888544E-03 (-0.3733057E-04) number of electron 319.9999977 magnetization augmentation part 24.2641290 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8879 2.4499 1.1464 1.1464 0.7378 0.5417 0.1230 0.0703 free energy = -0.497634475585E+03 energy without entropy= -0.497593279252E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.5550699E-04 (-0.4844573E-05) number of electron 319.9999977 magnetization augmentation part 24.2641290 magnetization free energy = -0.497634420078E+03 energy without entropy= -0.497594771661E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3248 2 -41.3248 3 -44.5068 4 -44.5068 5 -99.4307 6 -96.1883 7 -99.4307 8 -96.1890 9 -79.3276 10 -75.9301 11 -79.3275 12 -75.9298 13 -79.3924 14 -75.6646 15 -79.3924 16 -75.6648 17 -78.7291 18 -76.2672 19 -78.7291 20 -76.2673 21 -79.0167 22 -76.1875 23 -79.0167 24 -76.1876 25 -78.1456 26 -76.9780 27 -78.1456 28 -76.9780 29 -78.2370 30 -76.5412 31 -78.2370 32 -76.5414 33 -77.3370 34 -77.3252 35 -77.3370 36 -77.3253 37 -80.1308 38 -81.5286 39 -80.1308 40 -81.5286 41 -80.1598 42 -80.9532 43 -80.1598 44 -80.9532 45 -81.5535 46 -79.5844 47 -81.5535 48 -79.5844 49 -42.0848 50 -39.8632 51 -42.0848 52 -39.8634 53 -41.8405 54 -40.1384 55 -41.8405 56 -40.1385 57 -41.8783 58 -39.6057 59 -41.8783 60 -39.6057 61 -41.9808 62 -39.9598 63 -41.9808 64 -39.9597 65 -41.0659 66 -39.8734 67 -41.0659 68 -39.8732 69 -40.2297 70 -41.0740 71 -40.2297 72 -41.0739 73 -42.8468 74 -45.1640 75 -42.8467 76 -45.1640 77 -42.9410 78 -45.3263 79 -42.9410 80 -45.3263 81 -42.8385 82 -45.0101 83 -42.8385 84 -45.0101 85 -43.9251 86 -43.7719 87 -43.9251 88 -43.7719 89 -45.3232 90 -42.8977 91 -45.3232 92 -42.8977 93 -45.2537 94 -42.7239 95 -45.2537 96 -42.7239 E-fermi : -2.0642 XC(G=0): -4.4044 alpha+bet : -3.1374 Fermi energy: -2.0642407266 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.8849 2.00000 2 -27.8705 2.00000 3 -26.2764 2.00000 4 -26.2312 2.00000 5 -26.1172 2.00000 6 -26.0789 2.00000 7 -25.5984 2.00000 8 -25.5919 2.00000 9 -24.8751 2.00000 10 -24.8005 2.00000 11 -24.6573 2.00000 12 -24.6429 2.00000 13 -24.6338 2.00000 14 -24.6147 2.00000 15 -24.1985 2.00000 16 -24.1909 2.00000 17 -23.7709 2.00000 18 -23.7537 2.00000 19 -23.6746 2.00000 20 -23.6179 2.00000 21 -23.5926 2.00000 22 -23.5083 2.00000 23 -22.9862 2.00000 24 -22.9309 2.00000 25 -22.8460 2.00000 26 -22.8353 2.00000 27 -22.0719 2.00000 28 -22.0527 2.00000 29 -21.8394 2.00000 30 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2.00000 81 -9.3950 2.00000 82 -9.3569 2.00000 83 -9.1975 2.00000 84 -9.1433 2.00000 85 -9.0488 2.00000 86 -8.7071 2.00000 87 -8.6571 2.00000 88 -8.6483 2.00000 89 -8.3377 2.00000 90 -8.3346 2.00000 91 -8.1837 2.00000 92 -8.1436 2.00000 93 -8.0986 2.00000 94 -8.0737 2.00000 95 -8.0736 2.00000 96 -8.0080 2.00000 97 -7.8775 2.00000 98 -7.7949 2.00000 99 -7.7800 2.00000 100 -7.7602 2.00000 101 -7.6422 2.00000 102 -7.5726 2.00000 103 -7.5709 2.00000 104 -7.5260 2.00000 105 -7.4960 2.00000 106 -7.4540 2.00000 107 -7.4203 2.00000 108 -7.3171 2.00000 109 -7.2286 2.00000 110 -7.2205 2.00000 111 -7.1689 2.00000 112 -7.1067 2.00000 113 -7.0743 2.00000 114 -7.0587 2.00000 115 -6.9546 2.00000 116 -6.8960 2.00000 117 -6.7506 2.00000 118 -6.7241 2.00000 119 -6.6529 2.00000 120 -6.6164 2.00000 121 -6.5662 2.00000 122 -6.5300 2.00000 123 -6.4781 2.00000 124 -6.4341 2.00000 125 -6.2226 2.00000 126 -6.0249 2.00000 127 -5.6513 2.00000 128 -5.6141 2.00000 129 -5.4515 2.00000 130 -5.4091 2.00000 131 -5.3638 2.00000 132 -5.3333 2.00000 133 -5.2293 2.00000 134 -5.1647 2.00000 135 -5.0798 2.00000 136 -5.0414 2.00000 137 -4.8699 2.00000 138 -4.7679 2.00000 139 -4.7644 2.00000 140 -4.5728 2.00000 141 -4.5480 2.00000 142 -4.4582 2.00000 143 -4.4081 2.00000 144 -4.3309 2.00000 145 -4.2463 2.00000 146 -4.1242 2.00000 147 -4.0890 2.00000 148 -4.0181 2.00000 149 -3.9638 2.00000 150 -3.9366 2.00000 151 -3.8634 2.00000 152 -3.8525 2.00000 153 -3.4615 2.00000 154 -3.3921 2.00000 155 -2.5848 2.00000 156 -2.5003 2.00000 157 -2.4154 2.00000 158 -2.3360 2.00000 159 -2.2730 2.00000 160 -2.1134 1.83602 161 -2.0875 1.48911 162 -1.1795 0.00000 163 -0.8429 0.00000 164 -0.2437 0.00000 165 0.3358 0.00000 166 0.6519 0.00000 167 0.8907 0.00000 168 1.2073 0.00000 169 1.2804 0.00000 170 1.5167 0.00000 171 1.5787 0.00000 172 1.9641 0.00000 173 2.2094 0.00000 174 2.4140 0.00000 175 2.4141 0.00000 176 2.5202 0.00000 177 2.6218 0.00000 178 2.8712 0.00000 179 2.9634 0.00000 180 3.0375 0.00000 181 3.1121 0.00000 182 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26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.592E+01 -.285E+01 0.145E+03 -.538E+01 0.271E+01 -.146E+03 -.632E+00 0.145E+00 0.102E+01 -.284E-03 -.476E-03 -.128E-01 0.592E+01 -.285E+01 0.145E+03 -.538E+01 0.271E+01 -.146E+03 -.632E+00 0.145E+00 0.102E+01 -.269E-03 -.442E-03 -.128E-01 0.251E+01 -.532E+01 -.271E+03 -.260E+01 0.533E+01 0.270E+03 0.601E-01 0.540E-01 0.181E+01 -.238E-03 0.404E-03 -.166E-01 0.251E+01 -.532E+01 -.271E+03 -.260E+01 0.533E+01 0.270E+03 0.601E-01 0.540E-01 0.181E+01 -.236E-03 0.412E-03 -.166E-01 0.879E+01 -.202E+02 -.279E+03 -.102E+02 0.210E+02 0.273E+03 0.127E+01 -.708E+00 0.531E+01 0.269E-03 0.387E-03 -.449E-01 0.103E+02 0.961E+01 0.100E+04 -.112E+02 -.108E+02 -.101E+04 0.597E+00 0.110E+01 0.570E+01 0.201E-02 0.323E-02 -.335E-01 0.879E+01 -.202E+02 -.279E+03 -.102E+02 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(eV/Angst) ----------------------------------------------------------------------------------- -0.09203 -0.08111 15.19345 -0.080501 0.009114 0.012793 3.51321 4.86919 15.19345 -0.080501 0.009114 0.012793 6.78793 9.05021 21.06693 -0.037055 0.054128 0.027889 3.18269 4.09991 21.06693 -0.037055 0.054128 0.027889 3.20608 8.12053 18.50606 -0.101847 -0.004548 -0.144953 3.96714 1.81227 12.46983 -0.288298 -0.039370 0.044297 6.81131 3.17023 18.50606 -0.101847 -0.004548 -0.144953 0.36190 6.76256 12.46983 -0.288298 -0.039370 0.044297 0.79146 2.26770 18.71905 0.112986 -0.061226 0.179071 6.58379 7.84008 12.24423 0.050734 -0.086720 -0.000361 4.39669 7.21800 18.71905 0.112986 -0.061226 0.179071 2.97856 2.88979 12.24423 0.050734 -0.086720 -0.000361 3.10003 9.02254 19.73708 -0.024269 -0.195407 0.015321 3.98861 0.80639 11.42799 -0.050983 -0.026091 -0.040821 6.70526 4.07225 19.73708 -0.024269 -0.195407 0.015321 0.38338 5.75668 11.42799 -0.050983 -0.026091 -0.040821 3.41838 8.88647 17.29288 -0.000392 0.276101 -0.065319 3.61872 1.13765 13.83362 0.012058 0.015488 0.063430 7.02361 3.93617 17.29288 -0.000392 0.276101 -0.065319 0.01349 6.08795 13.83362 0.012058 0.015488 0.063430 1.99086 7.28124 18.46114 -0.124304 -0.053816 0.279953 5.32488 2.41745 12.68328 0.134346 0.149126 -0.065321 5.59610 2.33095 18.46114 -0.124304 -0.053816 0.279953 1.71965 7.36775 12.68328 0.134346 0.149126 -0.065321 1.47347 0.76518 16.35933 -0.016331 0.017049 0.012747 5.41540 9.05825 14.25995 0.057669 -0.071683 0.027320 5.07871 5.71547 16.35933 -0.016331 0.017049 0.012747 1.81016 4.10796 14.25995 0.057669 -0.071683 0.027320 2.39731 4.93439 17.03647 -0.071237 -0.038434 -0.087485 4.93026 4.84150 13.79929 0.187492 0.090280 -0.187306 6.00255 -0.01591 17.03647 -0.071237 -0.038434 -0.087485 1.32503 9.79180 13.79929 0.187492 0.090280 -0.187306 0.36284 7.82948 15.80234 0.355699 -0.094777 -0.151332 6.62117 1.95001 14.83521 0.084804 -0.036400 0.038264 3.96808 2.87919 15.80234 0.355699 -0.094777 -0.151332 3.01593 6.90030 14.83521 0.084804 -0.036400 0.038264 1.03430 0.48189 20.49901 0.175571 -0.064832 -0.159608 1.04608 7.97259 22.13242 0.124747 -0.126033 0.351803 4.63953 5.43219 20.49901 0.175571 -0.064832 -0.159608 4.65131 3.02230 22.13242 0.124747 -0.126033 0.351803 1.50157 5.22094 20.79704 0.132611 -0.029096 -0.024711 1.98467 2.53875 21.99570 0.000837 -0.040100 -0.068596 5.10680 0.27064 20.79704 0.132611 -0.029096 -0.024711 5.58991 7.48904 21.99570 0.000837 -0.040100 -0.068596 3.14661 5.27116 23.04045 -0.011935 0.017501 0.063100 3.25051 2.87678 19.49156 -0.037161 0.050074 -0.011256 6.75184 0.32087 23.04045 -0.011935 0.017501 0.063100 6.85575 7.82708 19.49156 -0.037161 0.050074 -0.011256 1.30169 1.26321 17.17999 -0.000203 0.024357 -0.003245 5.71957 8.60885 13.40433 0.014609 0.039898 0.072975 4.90693 6.21351 17.17999 -0.000203 0.024357 -0.003245 2.11434 3.65856 13.40433 0.014609 0.039898 0.072975 2.28979 0.24271 16.49806 -0.069661 -0.010692 0.040912 4.72124 9.74368 14.02824 0.004659 0.024558 -0.055196 5.89503 5.19301 16.49806 -0.069661 -0.010692 0.040912 1.11601 4.79338 14.02824 0.004659 0.024558 -0.055196 1.55173 4.44434 16.92998 0.005177 0.030811 -0.058548 5.77555 5.39695 13.79580 -0.171797 -0.139944 0.003077 5.15696 9.39464 16.92998 0.005177 0.030811 -0.058548 2.17032 0.44666 13.79580 -0.171797 -0.139944 0.003077 2.12339 5.83110 17.32426 0.028793 0.018960 0.027346 5.07870 4.11393 13.14537 -0.096527 -0.051723 0.068479 5.72863 0.88081 17.32426 0.028793 0.018960 0.027346 1.47346 9.06423 13.14537 -0.096527 -0.051723 0.068479 1.34226 7.70651 15.72926 -0.200198 0.077190 0.015848 6.08314 2.08910 13.96840 0.066369 -0.032203 -0.080578 4.94749 2.75621 15.72926 -0.200198 0.077190 0.015848 2.47790 7.03940 13.96840 0.066369 -0.032203 -0.080578 0.05243 7.19080 15.07490 0.051398 -0.024867 0.082153 0.23308 2.46728 14.68446 -0.095106 0.025742 0.109645 3.65767 2.24051 15.07490 0.051398 -0.024867 0.082153 3.83831 7.41758 14.68446 -0.095106 0.025742 0.109645 0.79937 1.15737 19.75453 0.035415 -0.089172 0.043298 0.64175 7.23798 22.63626 0.070457 -0.009147 -0.158368 4.40461 6.10766 19.75453 0.035415 -0.089172 0.043298 4.24699 2.28768 22.63626 0.070457 -0.009147 -0.158368 1.82393 9.85201 20.10732 -0.142037 0.108325 0.161247 1.99025 8.00109 22.37676 -0.042474 0.006458 -0.219012 5.42916 4.90172 20.10732 -0.142037 0.108325 0.161247 5.59549 3.05080 22.37676 -0.042474 0.006458 -0.219012 0.72103 4.75909 20.32167 0.022394 0.037230 -0.047458 1.12205 2.82580 22.34135 -0.088393 0.070874 0.114774 4.32626 -0.19121 20.32167 0.022394 0.037230 -0.047458 4.72728 7.77610 22.34135 -0.088393 0.070874 0.114774 1.61380 6.06998 20.32351 -0.019296 0.059698 -0.168712 1.74816 1.74142 21.41911 0.016571 0.037433 0.022647 5.21903 1.11969 20.32351 -0.019296 0.059698 -0.168712 5.35339 6.69171 21.41911 0.016571 0.037433 0.022647 2.40250 5.01379 23.62390 0.107312 0.050243 -0.037012 2.40348 2.75406 18.98711 0.066129 0.041501 -0.043603 6.00774 0.06349 23.62390 0.107312 0.050243 -0.037012 6.00871 7.70436 18.98711 0.066129 0.041501 -0.043603 0.35590 0.15494 23.55952 -0.124112 -0.030248 -0.045567 0.42072 7.73526 18.87212 -0.024719 0.024388 0.045980 3.96114 5.10523 23.55952 -0.124112 -0.030248 -0.045567 4.02595 2.78496 18.87212 -0.024719 0.024388 0.045980 ----------------------------------------------------------------------------------- total drift: -0.002701 0.008194 0.014231 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.6845973842 eV energy without entropy= -502.6449489671 energy(sigma->0) = -502.66477318 d Force = 0.2837219E-01[ 0.248E-01, 0.320E-01] d Energy = 0.2835259E-01 0.196E-04 d Force = 0.5583702E+01[ 0.576E+01, 0.541E+01] d Ewald = 0.5583557E+01 0.145E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.028353 1 .order -0.028372 -0.031953 -0.024791 (g-gl).g = 0.192E+00 g.g = 0.156E+00 gl.gl = 0.146E+00 g(Force) = 0.156E+00 g(Stress)= 0.000E+00 ortho =-0.219E-02 gamma = 1.31112 trial = 0.20932 opt step = 0.83727 (harmonic = 0.93383) maximal distance =0.04279541 next E = -502.727521 (d E = -0.07128) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7298404E-01 (-0.7509062E+01) number of electron 320.0000058 magnetization augmentation part 24.2708424 magnetization free energy = -0.497561491543E+03 energy without entropy= -0.497521095489E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1319555E+00 (-0.1452469E+00) number of electron 320.0000058 magnetization augmentation part 24.2973961 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8215 0.8215 free energy = -0.497693447056E+03 energy without entropy= -0.497660726284E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4161593E-01 (-0.3109693E-02) number of electron 320.0000059 magnetization augmentation part 24.0788799 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4657 0.8318 0.0997 free energy = -0.497735062991E+03 energy without entropy= -0.497672596512E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.4749851E-01 (-0.1599162E-01) number of electron 320.0000058 magnetization augmentation part 24.3128418 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9406 1.6697 1.0829 0.0693 free energy = -0.497687564476E+03 energy without entropy= -0.497663568029E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1944577E-03 (-0.3346962E-02) number of electron 320.0000058 magnetization augmentation part 24.3096055 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8386 1.8589 1.0519 0.0696 0.3738 free energy = -0.497687370019E+03 energy without entropy= -0.497663898260E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.5620955E-02 (-0.1560967E-01) number of electron 320.0000058 magnetization augmentation part 24.2948528 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8797 2.2799 0.9559 0.9559 0.0696 0.1371 free energy = -0.497692990974E+03 energy without entropy= -0.497664834213E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1025947E-01 (-0.9921402E-03) number of electron 320.0000058 magnetization augmentation part 24.3039357 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9437 2.4581 1.0907 1.0907 0.8121 0.0696 0.1408 free energy = -0.497682731503E+03 energy without entropy= -0.497654654611E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1904554E-02 (-0.3289042E-03) number of electron 320.0000058 magnetization augmentation part 24.2864428 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9612 2.5548 1.1504 1.1504 0.8310 0.8310 0.0696 0.1412 free energy = -0.497680826949E+03 energy without entropy= -0.497645012146E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1511706E-03 (-0.1616844E-03) number of electron 320.0000058 magnetization augmentation part 24.2782922 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0167 2.4967 1.4694 1.1080 1.1080 0.9849 0.7554 0.0696 0.1413 free energy = -0.497680675778E+03 energy without entropy= -0.497641561112E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.4719884E-04 (-0.2241775E-03) number of electron 320.0000058 magnetization augmentation part 24.2750271 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0191 2.6216 1.8268 1.0645 1.0645 1.0169 0.6832 0.6832 0.0696 0.1413 free energy = -0.497680722977E+03 energy without entropy= -0.497640411848E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.8045384E-04 (-0.1131721E-03) number of electron 320.0000058 magnetization augmentation part 24.2756270 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0702 2.5959 1.9004 1.1766 1.1766 1.1174 1.1174 0.8399 0.5671 0.0696 0.1413 free energy = -0.497680642523E+03 energy without entropy= -0.497640453925E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1432207E-04 (-0.1637995E-04) number of electron 320.0000058 magnetization augmentation part 24.2756270 magnetization free energy = -0.497680628201E+03 energy without entropy= -0.497641294694E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3403 2 -41.3403 3 -44.5463 4 -44.5463 5 -99.4680 6 -96.1923 7 -99.4680 8 -96.1931 9 -79.3499 10 -75.9379 11 -79.3499 12 -75.9372 13 -79.4937 14 -75.6215 15 -79.4937 16 -75.6225 17 -78.7343 18 -76.2959 19 -78.7343 20 -76.2963 21 -79.0783 22 -76.2162 23 -79.0783 24 -76.2168 25 -78.1551 26 -76.9943 27 -78.1551 28 -76.9943 29 -78.2853 30 -76.5278 31 -78.2853 32 -76.5279 33 -77.3214 34 -77.3489 35 -77.3213 36 -77.3489 37 -80.1705 38 -81.5439 39 -80.1705 40 -81.5439 41 -80.2408 42 -80.9472 43 -80.2408 44 -80.9472 45 -81.5442 46 -79.6405 47 -81.5442 48 -79.6405 49 -42.0890 50 -39.8735 51 -42.0890 52 -39.8732 53 -41.8468 54 -40.1512 55 -41.8467 56 -40.1513 57 -41.9377 58 -39.5788 59 -41.9377 60 -39.5788 61 -42.0053 62 -39.9085 63 -42.0053 64 -39.9088 65 -41.1035 66 -39.9282 67 -41.1035 68 -39.9285 69 -40.1733 70 -41.1326 71 -40.1732 72 -41.1326 73 -42.8424 74 -45.1755 75 -42.8424 76 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2.00000 82 -9.3457 2.00000 83 -9.2667 2.00000 84 -9.2158 2.00000 85 -9.0461 2.00000 86 -8.7072 2.00000 87 -8.6523 2.00000 88 -8.6291 2.00000 89 -8.3752 2.00000 90 -8.3660 2.00000 91 -8.2108 2.00000 92 -8.1673 2.00000 93 -8.1226 2.00000 94 -8.1131 2.00000 95 -8.0918 2.00000 96 -8.0076 2.00000 97 -7.8946 2.00000 98 -7.8032 2.00000 99 -7.8024 2.00000 100 -7.7951 2.00000 101 -7.6983 2.00000 102 -7.6367 2.00000 103 -7.6343 2.00000 104 -7.5631 2.00000 105 -7.5602 2.00000 106 -7.4965 2.00000 107 -7.4643 2.00000 108 -7.3572 2.00000 109 -7.2949 2.00000 110 -7.2392 2.00000 111 -7.2342 2.00000 112 -7.1761 2.00000 113 -7.1065 2.00000 114 -7.1053 2.00000 115 -6.9775 2.00000 116 -6.9248 2.00000 117 -6.7671 2.00000 118 -6.7067 2.00000 119 -6.6488 2.00000 120 -6.6366 2.00000 121 -6.6072 2.00000 122 -6.5714 2.00000 123 -6.4990 2.00000 124 -6.4595 2.00000 125 -6.2497 2.00000 126 -6.0416 2.00000 127 -5.6997 2.00000 128 -5.6657 2.00000 129 -5.4822 2.00000 130 -5.4390 2.00000 131 -5.3923 2.00000 132 -5.3692 2.00000 133 -5.2681 2.00000 134 -5.1951 2.00000 135 -5.0978 2.00000 136 -5.0643 2.00000 137 -4.8718 2.00000 138 -4.7912 2.00000 139 -4.7742 2.00000 140 -4.5960 2.00000 141 -4.5638 2.00000 142 -4.4824 2.00000 143 -4.4155 2.00000 144 -4.3572 2.00000 145 -4.2635 2.00000 146 -4.1264 2.00000 147 -4.0922 2.00000 148 -4.0112 2.00000 149 -3.9699 2.00000 150 -3.9393 2.00000 151 -3.8733 2.00000 152 -3.8559 2.00000 153 -3.4481 2.00000 154 -3.3810 2.00000 155 -2.6019 2.00000 156 -2.5191 2.00000 157 -2.4059 2.00000 158 -2.3118 2.00000 159 -2.2538 2.00000 160 -2.1030 1.84497 161 -2.0758 1.48551 162 -1.1652 0.00000 163 -0.8361 0.00000 164 -0.2406 0.00000 165 0.3676 0.00000 166 0.6836 0.00000 167 0.8626 0.00000 168 1.1908 0.00000 169 1.3107 0.00000 170 1.5240 0.00000 171 1.6100 0.00000 172 1.9510 0.00000 173 2.2098 0.00000 174 2.4019 0.00000 175 2.4192 0.00000 176 2.5085 0.00000 177 2.6251 0.00000 178 2.8914 0.00000 179 2.9437 0.00000 180 3.0691 0.00000 181 3.0945 0.00000 182 3.0959 0.00000 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26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.611E+01 -.255E+01 0.144E+03 -.555E+01 0.241E+01 -.145E+03 -.645E+00 0.106E+00 0.108E+01 -.114E-02 0.441E-02 -.205E-02 0.611E+01 -.254E+01 0.144E+03 -.555E+01 0.241E+01 -.145E+03 -.645E+00 0.106E+00 0.108E+01 0.743E-03 -.465E-02 -.356E-02 0.248E+01 -.499E+01 -.271E+03 -.258E+01 0.500E+01 0.270E+03 0.492E-01 0.136E-01 0.186E+01 -.175E-03 0.266E-03 -.795E-02 0.248E+01 -.499E+01 -.271E+03 -.258E+01 0.500E+01 0.270E+03 0.492E-01 0.136E-01 0.186E+01 -.156E-03 0.728E-04 -.805E-02 0.691E+01 -.195E+02 -.281E+03 -.836E+01 0.203E+02 0.275E+03 0.159E+01 -.895E+00 0.505E+01 0.531E-03 0.722E-03 -.127E-01 0.103E+02 0.105E+02 0.100E+04 -.112E+02 -.117E+02 -.101E+04 0.546E+00 0.774E+00 0.537E+01 0.316E-02 0.181E-02 -.384E-01 0.691E+01 -.195E+02 -.281E+03 -.836E+01 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(eV/Angst) ----------------------------------------------------------------------------------- -0.09397 -0.07676 15.19624 -0.078093 -0.026610 0.014538 3.51126 4.87353 15.19624 -0.078093 -0.026610 0.014538 6.79095 9.06161 21.06687 -0.061777 0.005094 0.093349 3.18572 4.11132 21.06687 -0.061777 0.005094 0.093349 3.20078 8.11746 18.52156 0.135656 -0.087653 -0.491893 3.95782 1.81374 12.47792 -0.358674 -0.329216 -0.303611 6.80602 3.16716 18.52156 0.135656 -0.087653 -0.491893 0.35259 6.76404 12.47792 -0.358674 -0.329216 -0.303611 0.79523 2.27103 18.71405 0.099760 -0.117136 0.225402 6.57483 7.83856 12.24875 0.018373 -0.028257 0.019475 4.40046 7.22132 18.71405 0.099760 -0.117136 0.225402 2.96960 2.88827 12.24875 0.018373 -0.028257 0.019475 3.09665 8.99668 19.75552 -0.073204 0.038109 0.317435 3.98033 0.80918 11.42783 -0.045390 0.117943 0.107241 6.70188 4.04638 19.75552 -0.073204 0.038109 0.317435 0.37509 5.75947 11.42783 -0.045390 0.117943 0.107241 3.40002 8.89381 17.31384 0.038487 0.358872 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0.040256 -0.193440 0.174831 1.03807 0.48912 20.50355 0.290001 -0.130268 -0.348143 1.04450 7.99325 22.15586 0.151406 -0.151548 0.361906 4.64330 5.43942 20.50355 0.290001 -0.130268 -0.348143 4.64973 3.04296 22.15586 0.151406 -0.151548 0.361906 1.50327 5.22721 20.78625 0.177004 -0.043571 0.065812 1.98551 2.54788 21.99592 -0.217162 0.015958 0.012898 5.10851 0.27692 20.78625 0.177004 -0.043571 0.065812 5.59074 7.49818 21.99592 -0.217162 0.015958 0.012898 3.14399 5.28174 23.04658 -0.000978 0.038727 -0.011155 3.24958 2.88987 19.49180 0.126438 0.038400 -0.110804 6.74922 0.33145 23.04658 -0.000978 0.038727 -0.011155 6.85481 7.84016 19.49180 0.126438 0.038400 -0.110804 1.29543 1.27057 17.18432 0.019946 0.012521 -0.021314 5.71855 8.60564 13.40799 0.036073 0.027201 0.041928 4.90067 6.22086 17.18432 0.019946 0.012521 -0.021314 2.11332 3.65535 13.40799 0.036073 0.027201 0.041928 2.27475 0.23862 16.50251 -0.063488 0.006674 0.061671 4.70816 9.72817 14.03318 0.087756 0.003586 -0.037898 5.87999 5.18892 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7.22257 22.62301 -0.004096 -0.010783 -0.160746 4.41018 6.11037 19.74847 0.071730 -0.109157 0.123023 4.27074 2.27228 22.62301 -0.004096 -0.010783 -0.160746 1.82558 9.84662 20.11057 -0.259702 0.217071 0.253670 1.99820 7.99414 22.36002 0.000067 0.042355 -0.252261 5.43082 4.89633 20.11057 -0.259702 0.217071 0.253670 5.60344 3.04385 22.36002 0.000067 0.042355 -0.252261 0.72150 4.75536 20.33296 -0.022199 0.014861 -0.088961 1.11607 2.82153 22.34929 0.122709 0.027547 0.047712 4.32674 -0.19493 20.33296 -0.022199 0.014861 -0.088961 4.72130 7.77183 22.34929 0.122709 0.027547 0.047712 1.61777 6.05991 20.28776 -0.016251 0.139847 -0.234625 1.75075 1.74832 21.42244 0.035926 0.037378 -0.000029 5.22301 1.10961 20.28776 -0.016251 0.139847 -0.234625 5.35599 6.69861 21.42244 0.035926 0.037378 -0.000029 2.39915 5.01324 23.62335 0.124667 0.038084 -0.001038 2.41035 2.76761 18.97665 0.005964 0.039459 -0.027286 6.00438 0.06295 23.62335 0.124667 0.038084 -0.001038 6.01559 7.71791 18.97665 0.005964 0.039459 -0.027286 0.35711 0.14728 23.55378 -0.160913 -0.039418 -0.025751 0.42512 7.74543 18.87492 -0.099337 0.020051 0.116875 3.96235 5.09757 23.55378 -0.160913 -0.039418 -0.025751 4.03036 2.79513 18.87492 -0.099337 0.020051 0.116875 ----------------------------------------------------------------------------------- total drift: 0.002038 0.009081 0.007477 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.7283243911 eV energy without entropy= -502.6889908843 energy(sigma->0) = -502.70865764 d Force = 0.4363007E-01[ 0.129E-01, 0.744E-01] d Energy = 0.4372701E-01-0.969E-04 d Force = 0.1884867E+02[ 0.204E+02, 0.173E+02] d Ewald = 0.1884678E+02 0.189E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3174035E-01 (-0.9436882E+00) number of electron 320.0000077 magnetization augmentation part 24.2960577 magnetization free energy = -0.497712382870E+03 energy without entropy= -0.497678805186E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.7494413E-01 (-0.1887769E-01) number of electron 320.0000078 magnetization augmentation part 24.0712623 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0987 0.0987 free energy = -0.497787326995E+03 energy without entropy= -0.497726213694E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.5623988E-01 (-0.1952596E-01) number of electron 320.0000077 magnetization augmentation part 24.3157005 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5380 1.0063 0.0697 free energy = -0.497731087117E+03 energy without entropy= -0.497706507339E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2795723E-02 (-0.5631561E-03) number of electron 320.0000077 magnetization augmentation part 24.3032613 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6615 0.0701 1.0704 0.8439 free energy = -0.497728291394E+03 energy without entropy= -0.497698203751E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.8158314E-02 (-0.5172891E-02) number of electron 320.0000077 magnetization augmentation part 24.2764812 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7357 1.7704 0.9915 0.0702 0.1106 free energy = -0.497736449708E+03 energy without entropy= -0.497700596481E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.9722535E-02 (-0.1783363E-02) number of electron 320.0000077 magnetization augmentation part 24.2861642 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8453 2.2644 0.8905 0.8905 0.0702 0.1110 free energy = -0.497726727173E+03 energy without entropy= -0.497688920127E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5303163E-04 (-0.5001973E-04) number of electron 320.0000077 magnetization augmentation part 24.2861642 magnetization free energy = -0.497726780205E+03 energy without entropy= -0.497686738851E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3489 2 -41.3490 3 -44.5652 4 -44.5652 5 -99.4882 6 -96.1791 7 -99.4882 8 -96.1790 9 -79.3684 10 -75.9304 11 -79.3684 12 -75.9288 13 -79.4868 14 -75.6171 15 -79.4868 16 -75.6196 17 -78.7775 18 -76.2786 19 -78.7775 20 -76.2777 21 -79.0944 22 -76.1832 23 -79.0944 24 -76.1846 25 -78.1631 26 -76.9962 27 -78.1630 28 -76.9963 29 -78.3054 30 -76.5214 31 -78.3054 32 -76.5216 33 -77.3224 34 -77.3462 35 -77.3227 36 -77.3457 37 -80.1923 38 -81.5529 39 -80.1923 40 -81.5529 41 -80.2553 42 -80.9544 43 -80.2553 44 -80.9544 45 -81.5509 46 -79.6586 47 -81.5509 48 -79.6586 49 -42.0967 50 -39.8728 51 -42.0967 52 -39.8735 53 -41.8561 54 -40.1518 55 -41.8560 56 -40.1518 57 -41.9579 58 -39.6037 59 -41.9579 60 -39.6037 61 -42.0220 62 -39.9133 63 -42.0220 64 -39.9129 65 -41.1073 66 -39.9058 67 -41.1076 68 -39.9050 69 -40.1962 70 -41.1309 71 -40.1967 72 -41.1307 73 -42.8651 74 -45.2013 75 -42.8651 76 -45.2013 77 -43.0096 78 -45.3521 79 -43.0096 80 -45.3521 81 -42.9898 82 -44.9541 83 -42.9898 84 -44.9541 85 -43.9863 86 -43.7974 87 -43.9863 88 -43.7974 89 -45.3389 90 -42.9737 91 -45.3389 92 -42.9737 93 -45.2497 94 -42.7816 95 -45.2497 96 -42.7816 E-fermi : -2.0460 XC(G=0): -4.4052 alpha+bet : -3.1374 Fermi energy: -2.0460379515 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9988 2.00000 2 -27.9847 2.00000 3 -26.3003 2.00000 4 -26.2563 2.00000 5 -26.1335 2.00000 6 -26.0958 2.00000 7 -25.5886 2.00000 8 -25.5832 2.00000 9 -24.9640 2.00000 10 -24.8993 2.00000 11 -24.6941 2.00000 12 -24.6639 2.00000 13 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4.40245 7.22160 18.71399 0.057871 -0.094344 0.175284 2.96671 2.88755 12.25041 -0.023903 0.012552 0.006803 3.09499 8.98825 19.76401 -0.048544 0.030711 0.262493 3.97721 0.81096 11.42855 -0.043295 0.020167 0.006382 6.70022 4.03795 19.76401 -0.048544 0.030711 0.262493 0.37198 5.76126 11.42855 -0.043295 0.020167 0.006382 3.39412 8.89887 17.32019 0.052210 0.349111 -0.126704 3.59920 1.12724 13.83124 0.039452 0.037306 0.193615 6.99936 3.94857 17.32019 0.052210 0.349111 -0.126704 -0.00604 6.07753 13.83124 0.039452 0.037306 0.193615 1.99311 7.27104 18.46967 -0.291130 -0.240420 0.319874 5.31099 2.41330 12.69578 0.135858 0.161994 -0.079148 5.59835 2.32074 18.46967 -0.291130 -0.240420 0.319874 1.70576 7.36360 12.69578 0.135858 0.161994 -0.079148 1.47497 0.79120 16.35648 -0.053974 -0.028672 -0.000859 5.41790 9.05503 14.26515 -0.061712 -0.011956 0.039542 5.08021 5.74150 16.35648 -0.053974 -0.028672 -0.000859 1.81267 4.10473 14.26515 -0.061712 -0.011956 0.039542 2.38065 4.93399 17.01775 -0.000532 0.037408 0.011041 4.91866 4.83549 13.80007 0.183297 0.024336 -0.258488 5.98588 -0.01630 17.01775 -0.000532 0.037408 0.011041 1.31342 9.78578 13.80007 0.183297 0.024336 -0.258488 0.40532 7.82756 15.79960 -0.122374 -0.138897 -0.266369 6.63247 1.95979 14.82515 0.039949 -0.201097 0.166880 4.01056 2.87727 15.79960 -0.122374 -0.138897 -0.266369 3.02724 6.91009 14.82515 0.039949 -0.201097 0.166880 1.04142 0.49062 20.50257 0.185280 -0.096120 -0.280998 1.04506 7.99911 22.16636 0.099317 -0.091478 0.301865 4.64666 5.44091 20.50257 0.185280 -0.096120 -0.280998 4.65029 3.04882 22.16636 0.099317 -0.091478 0.301865 1.50512 5.22901 20.78310 0.167883 0.031851 0.024728 1.98423 2.55107 21.99609 -0.190140 0.017007 0.013203 5.11036 0.27871 20.78310 0.167883 0.031851 0.024728 5.58946 7.50137 21.99609 -0.190140 0.017007 0.013203 3.14310 5.28558 23.04856 -0.000954 0.053678 -0.064269 3.25018 2.89455 19.49109 0.085380 0.043894 -0.084214 6.74833 0.33529 23.04856 -0.000954 0.053678 -0.064269 6.85541 7.84484 19.49109 0.085380 0.043894 -0.084214 1.29347 1.27313 17.18563 0.023650 0.010986 -0.021430 5.71847 8.60476 13.40953 0.042470 0.019614 0.032917 4.89870 6.22343 17.18563 0.023650 0.010986 -0.021430 2.11323 3.65446 13.40953 0.042470 0.019614 0.032917 2.26923 0.23729 16.50444 -0.069862 0.021707 0.060638 4.70439 9.72297 14.03457 0.099724 0.013001 -0.033199 5.87447 5.18759 16.50444 -0.069862 0.021707 0.060638 1.09915 4.77268 14.03457 0.099724 0.013001 -0.033199 1.53231 4.44817 16.93029 -0.049488 0.024712 -0.088880 5.76251 5.39099 13.79087 -0.140525 -0.105808 0.016152 5.13755 9.39846 16.93029 -0.049488 0.024712 -0.088880 2.15728 0.44070 13.79087 -0.140525 -0.105808 0.016152 2.12321 5.82911 17.32986 0.020014 -0.039854 -0.019190 5.07216 4.10035 13.15185 -0.129245 -0.001743 0.128079 5.72845 0.87881 17.32986 0.020014 -0.039854 -0.019190 1.46692 9.05064 13.15185 -0.129245 -0.001743 0.128079 1.37339 7.70597 15.68453 0.157680 0.057420 0.012652 6.10289 2.08032 13.95327 0.015625 0.035552 -0.133427 4.97863 2.75567 15.68453 0.157680 0.057420 0.012652 2.49765 7.03062 13.95327 0.015625 0.035552 -0.133427 0.06563 7.18662 15.08140 0.094711 0.080569 0.210042 0.25445 2.45639 14.68071 -0.010140 0.123905 0.050321 3.67087 2.23632 15.08140 0.094711 0.080569 0.210042 3.85968 7.40668 14.68071 -0.010140 0.123905 0.050321 0.80734 1.16019 19.74731 0.079790 -0.098560 0.114769 0.67347 7.21731 22.61739 -0.037232 -0.065475 -0.125303 4.41258 6.11049 19.74731 0.079790 -0.098560 0.114769 4.27871 2.26701 22.61739 -0.037232 -0.065475 -0.125303 1.82427 9.84637 20.11349 -0.173255 0.170223 0.208066 2.00088 7.99211 22.35257 0.073980 0.042945 -0.244875 5.42950 4.89608 20.11349 -0.173255 0.170223 0.208066 5.60611 3.04182 22.35257 0.073980 0.042945 -0.244875 0.72150 4.75421 20.33612 -0.025738 0.004808 -0.089194 1.11494 2.82029 22.35230 0.106587 0.036250 0.054208 4.32674 -0.19608 20.33612 -0.025738 0.004808 -0.089194 4.72017 7.77059 22.35230 0.106587 0.036250 0.054208 1.61899 6.05752 20.27403 -0.017121 0.084258 -0.204021 1.75188 1.75091 21.42356 0.033562 0.032472 -0.010246 5.22423 1.10723 20.27403 -0.017121 0.084258 -0.204021 5.35712 6.70120 21.42356 0.033562 0.032472 -0.010246 2.39892 5.01333 23.62316 0.097693 0.027267 0.024981 2.41271 2.77246 18.97294 0.006078 0.040581 -0.012256 6.00415 0.06304 23.62316 0.097693 0.027267 0.024981 6.01794 7.72275 18.97294 0.006078 0.040581 -0.012256 0.35636 0.14441 23.55167 -0.133342 -0.047279 -0.001998 0.42589 7.74899 18.87670 -0.058816 0.012362 0.087519 3.96159 5.09471 23.55167 -0.133342 -0.047279 -0.001998 4.03112 2.79870 18.87670 -0.058816 0.012362 0.087519 ----------------------------------------------------------------------------------- total drift: 0.006136 -0.012263 -0.002675 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.7744735880 eV energy without entropy= -502.7344322343 energy(sigma->0) = -502.75445291 d Force = 0.4569388E-01[ 0.408E-01, 0.506E-01] d Energy = 0.4614920E-01-0.455E-03 d Force = 0.1774870E+02[ 0.179E+02, 0.176E+02] d Ewald = 0.1774857E+02 0.130E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.046149 1 .order -0.045694 -0.050629 -0.040759 (g-gl).g = 0.220E+00 g.g = 0.310E+00 gl.gl = 0.156E+00 g(Force) = 0.310E+00 g(Stress)= 0.000E+00 ortho = 0.205E-01 gamma = 1.41563 trial = 0.14928 opt step = 0.47656 (harmonic = 0.76572) maximal distance =0.03350022 next E = -502.823949 (d E = -0.09562) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1396506E-03 (-0.4534919E+01) number of electron 320.0000064 magnetization augmentation part 24.3119598 magnetization free energy = -0.497726587522E+03 energy without entropy= -0.497697993983E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2243235E+00 (-0.8976779E-01) number of electron 320.0000065 magnetization augmentation part 24.0470368 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1900 0.1900 free energy = -0.497950910994E+03 energy without entropy= -0.497896907676E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1297091E+00 (-0.5164439E-01) number of electron 320.0000064 magnetization augmentation part 24.3356887 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5606 0.9993 0.1219 free energy = -0.497821201934E+03 energy without entropy= -0.497800300751E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.5188891E-02 (-0.5740642E-02) number of electron 320.0000064 magnetization augmentation part 24.3273384 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5334 1.0497 0.1257 0.4246 free energy = -0.497816013043E+03 energy without entropy= -0.497797558171E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) :-0.1642467E-02 (-0.2180336E-01) number of electron 320.0000064 magnetization augmentation part 24.3224412 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7960 1.9148 0.9558 0.1246 0.1889 free energy = -0.497817655509E+03 energy without entropy= -0.497797628208E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1853037E-01 (-0.9169288E-03) number of electron 320.0000064 magnetization augmentation part 24.3029728 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8782 2.2736 0.8932 0.8932 0.1247 0.2061 free energy = -0.497799125137E+03 energy without entropy= -0.497767853821E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.2538263E-03 (-0.5312512E-02) number of electron 320.0000064 magnetization augmentation part 24.2749690 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7832 2.2724 0.8830 0.8830 0.1248 0.2193 0.3169 free energy = -0.497799378963E+03 energy without entropy= -0.497757498160E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2190624E-02 (-0.2154370E-02) number of electron 320.0000064 magnetization augmentation part 24.2907142 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8347 2.2585 0.9566 0.8412 0.8412 0.6060 0.1248 0.2147 free energy = -0.497797188339E+03 energy without entropy= -0.497759142549E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.1322124E-02 (-0.1747908E-02) number of electron 320.0000064 magnetization augmentation part 24.2864764 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9840 2.3943 1.4545 1.4545 1.0029 0.8713 0.1248 0.2170 0.3529 free energy = -0.497798510463E+03 energy without entropy= -0.497760072242E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.9575241E-03 (-0.1265374E-03) number of electron 320.0000064 magnetization augmentation part 24.2788817 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0081 2.5024 1.6018 1.6018 1.1409 0.8021 0.7041 0.1248 0.2168 0.3785 free energy = -0.497797552939E+03 energy without entropy= -0.497755301088E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.4225751E-03 (-0.2324537E-04) number of electron 320.0000064 magnetization augmentation part 24.2916370 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9865 2.3955 1.7126 1.2629 1.2629 0.9605 0.9605 0.1248 0.5996 0.2168 0.3690 free energy = -0.497797130364E+03 energy without entropy= -0.497759237931E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.1137274E-03 (-0.5101786E-04) number of electron 320.0000064 magnetization augmentation part 24.2909063 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0105 2.3642 1.9733 1.3996 1.3996 0.9177 0.9177 0.8500 0.1248 0.2168 0.5807 0.3706 free energy = -0.497797016636E+03 energy without entropy= -0.497758831898E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2055745E-05 (-0.4390838E-05) number of electron 320.0000064 magnetization augmentation part 24.2909063 magnetization free energy = -0.497797018692E+03 energy without entropy= -0.497758841140E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3683 2 -41.3682 3 -44.6090 4 -44.6090 5 -99.5383 6 -96.1555 7 -99.5383 8 -96.1554 9 -79.4172 10 -75.9242 11 -79.4172 12 -75.9250 13 -79.4776 14 -75.6251 15 -79.4776 16 -75.6234 17 -78.8782 18 -76.2394 19 -78.8782 20 -76.2398 21 -79.1383 22 -76.1197 23 -79.1382 24 -76.1186 25 -78.1870 26 -76.9996 27 -78.1871 28 -76.9995 29 -78.3533 30 -76.5101 31 -78.3533 32 -76.5101 33 -77.3190 34 -77.3375 35 -77.3188 36 -77.3377 37 -80.2426 38 -81.5665 39 -80.2426 40 -81.5665 41 -80.2855 42 -80.9679 43 -80.2855 44 -80.9679 45 -81.5607 46 -79.7039 47 -81.5607 48 -79.7040 49 -42.1214 50 -39.8708 51 -42.1214 52 -39.8704 53 -41.8751 54 -40.1478 55 -41.8751 56 -40.1479 57 -42.0131 58 -39.6575 59 -42.0131 60 -39.6574 61 -42.0644 62 -39.9227 63 -42.0644 64 -39.9230 65 -41.1214 66 -39.8539 67 -41.1213 68 -39.8545 69 -40.2447 70 -41.1272 71 -40.2443 72 -41.1274 73 -42.9216 74 -45.2328 75 -42.9216 76 -45.2328 77 -43.1322 78 -45.3775 79 -43.1322 80 -45.3775 81 -43.0175 82 -44.9744 83 -43.0175 84 -44.9744 85 -43.9525 86 -43.8334 87 -43.9525 88 -43.8334 89 -45.3697 90 -43.0161 91 -45.3697 92 -43.0161 93 -45.2700 94 -42.8552 95 -45.2700 96 -42.8552 E-fermi : -2.0349 XC(G=0): -4.4082 alpha+bet : -3.1374 Fermi energy: -2.0348823362 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0187 2.00000 2 -28.0044 2.00000 3 -26.3276 2.00000 4 -26.2837 2.00000 5 -26.1583 2.00000 6 -26.1206 2.00000 7 -25.6126 2.00000 8 -25.6075 2.00000 9 -24.9871 2.00000 10 -24.9136 2.00000 11 -24.7527 2.00000 12 -24.7356 2.00000 13 -24.6341 2.00000 14 -24.6191 2.00000 15 -24.3292 2.00000 16 -24.3192 2.00000 17 -23.8995 2.00000 18 -23.8917 2.00000 19 -23.7990 2.00000 20 -23.7491 2.00000 21 -23.7112 2.00000 22 -23.6073 2.00000 23 -23.0817 2.00000 24 -23.0333 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2.00000 126 -6.0427 2.00000 127 -5.7357 2.00000 128 -5.7037 2.00000 129 -5.5701 2.00000 130 -5.5322 2.00000 131 -5.4686 2.00000 132 -5.4519 2.00000 133 -5.3231 2.00000 134 -5.2408 2.00000 135 -5.1356 2.00000 136 -5.1017 2.00000 137 -4.8625 2.00000 138 -4.8075 2.00000 139 -4.7658 2.00000 140 -4.5629 2.00000 141 -4.5483 2.00000 142 -4.4423 2.00000 143 -4.3863 2.00000 144 -4.3506 2.00000 145 -4.2396 2.00000 146 -4.1182 2.00000 147 -4.0569 2.00000 148 -3.9802 2.00000 149 -3.9417 2.00000 150 -3.9314 2.00000 151 -3.8344 2.00000 152 -3.8334 2.00000 153 -3.4364 2.00000 154 -3.3693 2.00000 155 -2.5531 2.00000 156 -2.4780 2.00000 157 -2.3891 2.00000 158 -2.3006 2.00000 159 -2.2394 2.00000 160 -2.0863 1.85398 161 -2.0577 1.48084 162 -1.1366 0.00000 163 -0.8145 0.00000 164 -0.2329 0.00000 165 0.4120 0.00000 166 0.7121 0.00000 167 0.8282 0.00000 168 1.1856 0.00000 169 1.3461 0.00000 170 1.5267 0.00000 171 1.6518 0.00000 172 1.9378 0.00000 173 2.2133 0.00000 174 2.3626 0.00000 175 2.4199 0.00000 176 2.4771 0.00000 177 2.6167 0.00000 178 2.8914 0.00000 179 2.9112 0.00000 180 3.0380 0.00000 181 3.0473 0.00000 182 3.1127 0.00000 183 3.1846 0.00000 184 3.3312 0.00000 185 3.4686 0.00000 186 3.6634 0.00000 187 3.6898 0.00000 188 3.7763 0.00000 189 3.8124 0.00000 190 3.8348 0.00000 191 3.9066 0.00000 192 4.0549 0.00000 193 4.0816 0.00000 194 4.1296 0.00000 195 4.1390 0.00000 196 4.2787 0.00000 197 4.3249 0.00000 198 4.3763 0.00000 199 4.4193 0.00000 200 4.4830 0.00000 201 4.5398 0.00000 202 4.5993 0.00000 203 4.7033 0.00000 204 4.8740 0.00000 205 4.9277 0.00000 206 4.9654 0.00000 207 4.9771 0.00000 208 5.1639 0.00000 209 5.1670 0.00000 210 5.2086 0.00000 211 5.2521 0.00000 212 5.2924 0.00000 213 5.3934 0.00000 214 5.5432 0.00000 215 5.5655 0.00000 216 5.5747 0.00000 217 5.6069 0.00000 218 5.6249 0.00000 219 5.7006 0.00000 220 5.7562 0.00000 221 5.7683 0.00000 222 5.8369 0.00000 223 5.9583 0.00000 224 6.0110 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 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0.321E+02 -.853E-13 0.684E-13 -.525E-11 0.297E+02 -.503E+02 -.316E+02 -.183E-02 -.922E-02 -.501E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09786 -0.07270 15.19957 -0.021486 -0.060719 -0.061810 3.50738 4.87759 15.19957 -0.021486 -0.060719 -0.061810 6.79278 9.07398 21.06894 -0.046651 -0.057472 0.131953 3.18754 4.12369 21.06894 -0.046651 -0.057472 0.131953 3.19821 8.11214 18.52692 -0.020454 -0.176259 0.047608 3.93957 1.80776 12.47964 0.178050 -0.023087 0.118860 6.80344 3.16184 18.52692 -0.020454 -0.176259 0.047608 0.33433 6.75805 12.47964 0.178050 -0.023087 0.118860 0.80158 2.27191 18.71386 -0.033116 -0.043307 0.065866 6.56563 7.83628 12.25405 -0.100953 0.075099 0.002217 4.40681 7.22220 18.71386 -0.033116 -0.043307 0.065866 2.96039 2.88598 12.25405 -0.100953 0.075099 0.002217 3.09134 8.96976 19.78263 0.001522 0.001921 0.146438 3.97038 0.81488 11.43013 -0.044454 -0.151442 -0.157626 6.69657 4.01947 19.78263 0.001522 0.001921 0.146438 0.36515 5.76518 11.43013 -0.044454 -0.151442 -0.157626 3.38119 8.90995 17.33413 0.070735 0.330992 -0.177059 3.58867 1.12183 13.83246 0.068512 0.051815 0.146543 6.98642 3.95966 17.33413 0.070735 0.330992 -0.177059 -0.01656 6.07212 13.83246 0.068512 0.051815 0.146543 1.99002 7.26232 18.47852 -0.129485 -0.202023 0.256193 5.30624 2.41361 12.70203 -0.112016 0.037655 -0.116846 5.59526 2.31203 18.47852 -0.129485 -0.202023 0.256193 1.70101 7.36391 12.70203 -0.112016 0.037655 -0.116846 1.47516 0.80552 16.35493 -0.040348 -0.077089 0.000901 5.41880 9.05303 14.26845 -0.108242 0.002384 0.047512 5.08040 5.75581 16.35493 -0.040348 -0.077089 0.000901 1.81356 4.10274 14.26845 -0.108242 0.002384 0.047512 2.37134 4.93437 17.00731 0.006912 0.013952 0.047675 4.91597 4.83238 13.79650 -0.109896 0.031107 -0.092240 5.97657 -0.01592 17.00731 0.006912 0.013952 0.047675 1.31074 9.78267 13.79650 -0.109896 0.031107 -0.092240 0.42808 7.82404 15.79418 -0.237120 0.011283 -0.122530 6.63919 1.96291 14.82167 0.045468 -0.216933 0.146260 4.03332 2.87374 15.79418 -0.237120 0.011283 -0.122530 3.03395 6.91321 14.82167 0.045468 -0.216933 0.146260 1.04878 0.49389 20.50042 -0.044359 -0.011398 -0.135639 1.04628 8.01196 22.18936 0.034444 -0.011683 0.250854 4.65402 5.44419 20.50042 -0.044359 -0.011398 -0.135639 4.65151 3.06167 22.18936 0.034444 -0.011683 0.250854 1.50918 5.23295 20.77618 0.149929 0.201579 -0.082137 1.98141 2.55806 21.99645 -0.143861 0.028258 0.018692 5.11441 0.28265 20.77618 0.149929 0.201579 -0.082137 5.58665 7.50836 21.99645 -0.143861 0.028258 0.018692 3.14115 5.29400 23.05290 0.001516 0.085835 -0.164054 3.25148 2.90480 19.48952 -0.004605 0.062561 -0.032429 6.74639 0.34370 23.05290 0.001516 0.085835 -0.164054 6.85672 7.85510 19.48952 -0.004605 0.062561 -0.032429 1.28916 1.27876 17.18849 0.032152 0.005248 -0.028337 5.71829 8.60282 13.41290 0.060483 0.001815 0.011490 4.89440 6.22905 17.18849 0.032152 0.005248 -0.028337 2.11305 3.65252 13.41290 0.060483 0.001815 0.011490 2.25713 0.23438 16.50869 -0.094882 0.063231 0.052870 4.69612 9.71159 14.03761 0.129538 0.030056 -0.022274 5.86237 5.18467 16.50869 -0.094882 0.063231 0.052870 1.09089 4.76129 14.03761 0.129538 0.030056 -0.022274 1.52092 4.45044 16.92949 -0.030120 0.049349 -0.106204 5.75261 5.38583 13.78841 0.059861 0.012096 0.002688 5.12615 9.40074 16.92949 -0.030120 0.049349 -0.106204 2.14738 0.43554 13.78841 0.059861 0.012096 0.002688 2.12346 5.82748 17.33277 0.000615 -0.036810 -0.031117 5.06679 4.09352 13.15760 -0.086615 -0.133799 0.008483 5.72870 0.87719 17.33277 0.000615 -0.036810 -0.031117 1.46156 9.04381 13.15760 -0.086615 -0.133799 0.008483 1.39173 7.70646 15.66010 0.278163 0.036736 -0.011067 6.11411 2.07578 13.94326 -0.012008 0.056160 -0.119888 4.99696 2.75616 15.66010 0.278163 0.036736 -0.011067 2.50888 7.02607 13.94326 -0.012008 0.056160 -0.119888 0.07425 7.18572 15.08803 0.054839 -0.007501 0.104245 0.26617 2.45180 14.67930 -0.019432 0.128990 0.037166 3.67948 2.23542 15.08803 0.054839 -0.007501 0.104245 3.87141 7.40209 14.67930 -0.019432 0.128990 0.037166 0.81259 1.16047 19.74478 0.098597 -0.077795 0.098168 0.69093 7.20577 22.60508 -0.090629 -0.127952 -0.092690 4.41783 6.11076 19.74478 0.098597 -0.077795 0.098168 4.29617 2.25547 22.60508 -0.090629 -0.127952 -0.092690 1.82139 9.84583 20.11989 0.023853 0.059159 0.105040 2.00674 7.98765 22.33624 0.165031 0.049465 -0.257446 5.42662 4.89553 20.11989 0.023853 0.059159 0.105040 5.61198 3.03736 22.33624 0.165031 0.049465 -0.257446 0.72150 4.75170 20.34304 -0.029045 -0.013732 -0.088313 1.11246 2.81757 22.35891 0.088054 0.046863 0.058063 4.32673 -0.19859 20.34304 -0.029045 -0.013732 -0.088313 4.71769 7.76787 22.35891 0.088054 0.046863 0.058063 1.62167 6.05230 20.24395 -0.020950 -0.046400 -0.125422 1.75437 1.75659 21.42603 0.028100 0.021429 -0.033207 5.22691 1.10201 20.24395 -0.020950 -0.046400 -0.125422 5.35960 6.70688 21.42603 0.028100 0.021429 -0.033207 2.39841 5.01353 23.62274 0.055813 0.006944 0.070441 2.41788 2.78307 18.96479 0.008258 0.042904 0.020842 6.00365 0.06324 23.62274 0.055813 0.006944 0.070441 6.02311 7.73337 18.96479 0.008258 0.042904 0.020842 0.35471 0.13814 23.54703 -0.089809 -0.063913 0.037818 0.42757 7.75681 18.88061 0.030089 -0.005571 0.023449 3.95995 5.08843 23.54703 -0.089809 -0.063913 0.037818 4.03280 2.80652 18.88061 0.030089 -0.005571 0.023449 ----------------------------------------------------------------------------------- total drift: 0.000513 0.004601 0.007393 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.8449323846 eV energy without entropy= -502.8067548327 energy(sigma->0) = -502.82584361 d Force = 0.6964115E-01[ 0.499E-01, 0.894E-01] d Energy = 0.7045880E-01-0.818E-03 d Force = 0.4027056E+02[ 0.412E+02, 0.393E+02] d Ewald = 0.4027021E+02 0.357E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2782109E+00 (-0.1807658E+02) number of electron 320.0000031 magnetization augmentation part 24.3183404 magnetization free energy = -0.497518805725E+03 energy without entropy= -0.497495203122E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5302303E+00 (-0.3648913E+00) number of electron 320.0000029 magnetization augmentation part 24.0608108 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3771 0.3771 free energy = -0.498049036031E+03 energy without entropy= -0.497995407432E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1433615E+00 (-0.1261302E+00) number of electron 320.0000031 magnetization augmentation part 24.3992232 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5892 0.9745 0.2040 free energy = -0.497905674576E+03 energy without entropy= -0.497888974021E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.4507376E-01 (-0.1531441E-01) number of electron 320.0000030 magnetization augmentation part 24.3331816 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6827 0.2171 1.0869 0.7441 free energy = -0.497860600812E+03 energy without entropy= -0.497842435140E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) :-0.1484909E-01 (-0.5789723E-01) number of electron 320.0000030 magnetization augmentation part 24.3243087 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8718 1.9982 0.9375 0.2135 0.3379 free energy = -0.497875449906E+03 energy without entropy= -0.497857769738E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3793212E-01 (-0.2314998E-02) number of electron 320.0000030 magnetization augmentation part 24.3173188 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9130 2.2173 0.9504 0.2143 0.6991 0.4841 free energy = -0.497837517784E+03 energy without entropy= -0.497816820752E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.2332204E-01 (-0.1094082E-01) number of electron 320.0000030 magnetization augmentation part 24.3063099 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8508 2.2212 0.8615 0.8615 0.2143 0.4730 0.4730 free energy = -0.497814195746E+03 energy without entropy= -0.497785692207E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1178144E-02 (-0.6187417E-02) number of electron 320.0000030 magnetization augmentation part 24.2937875 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7719 2.2042 0.8278 0.7618 0.7618 0.4367 0.2148 0.1965 free energy = -0.497813017601E+03 energy without entropy= -0.497778372667E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1992431E-02 (-0.4916039E-03) number of electron 320.0000030 magnetization augmentation part 24.3001175 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9587 2.2256 1.4366 1.4366 0.9031 0.7884 0.2142 0.3328 0.3328 free energy = -0.497811025170E+03 energy without entropy= -0.497777342066E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.5640527E-02 (-0.1079179E-02) number of electron 320.0000030 magnetization augmentation part 24.2706189 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0020 2.3107 1.5561 1.5561 0.9686 0.9686 0.7764 0.2142 0.3795 0.2878 free energy = -0.497816665697E+03 energy without entropy= -0.497775740975E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.3763918E-02 (-0.1322676E-02) number of electron 320.0000030 magnetization augmentation part 24.3189917 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9758 2.3949 1.5240 1.2586 1.2586 1.0510 0.7804 0.5998 0.2142 0.3940 0.2830 free energy = -0.497812901779E+03 energy without entropy= -0.497787320566E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1146052E-02 (-0.4412507E-03) number of electron 320.0000030 magnetization augmentation part 24.2898797 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9428 2.4416 1.5279 1.5279 1.2246 1.0175 0.6627 0.6627 0.2142 0.4521 0.3478 0.2915 free energy = -0.497811755727E+03 energy without entropy= -0.497774349631E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.9066399E-03 (-0.2134025E-03) number of electron 320.0000030 magnetization augmentation part 24.2994317 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9648 2.4697 1.6090 1.6090 1.1946 0.9034 0.9034 0.8637 0.7345 0.2142 0.4213 0.3668 0.2877 free energy = -0.497810849087E+03 energy without entropy= -0.497776318254E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.6404441E-04 (-0.8984623E-04) number of electron 320.0000030 magnetization augmentation part 24.2994317 magnetization free energy = -0.497810785043E+03 energy without entropy= -0.497775063813E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4123 2 -41.4123 3 -44.6868 4 -44.6868 5 -99.6358 6 -96.1085 7 -99.6357 8 -96.1126 9 -79.5106 10 -75.9130 11 -79.5107 12 -75.9106 13 -79.4516 14 -75.6320 15 -79.4515 16 -75.6351 17 -79.0720 18 -76.1712 19 -79.0720 20 -76.1721 21 -79.2249 22 -75.9917 23 -79.2248 24 -75.9949 25 -78.2301 26 -77.0093 27 -78.2302 28 -77.0090 29 -78.4454 30 -76.4914 31 -78.4454 32 -76.4920 33 -77.3144 34 -77.3273 35 -77.3143 36 -77.3276 37 -80.3357 38 -81.5792 39 -80.3357 40 -81.5792 41 -80.3309 42 -80.9869 43 -80.3309 44 -80.9869 45 -81.5764 46 -79.7877 47 -81.5764 48 -79.7878 49 -42.1602 50 -39.8700 51 -42.1603 52 -39.8699 53 -41.8956 54 -40.1422 55 -41.8957 56 -40.1419 57 -42.1107 58 -39.7843 59 -42.1107 60 -39.7844 61 -42.1341 62 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----------------------------------------------------------------------------------------------- -.329E+02 0.713E+02 0.345E+02 0.703E-12 0.275E-12 0.212E-11 0.329E+02 -.713E+02 -.382E+02 -.505E-01 0.160E-01 0.365E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.10319 -0.06713 15.20414 0.054299 -0.103239 -0.170100 3.50204 4.88317 15.20414 0.054299 -0.103239 -0.170100 6.79529 9.09097 21.07179 -0.035514 -0.134230 0.179554 3.19005 4.14068 21.07179 -0.035514 -0.134230 0.179554 3.19467 8.10484 18.53427 -0.208378 -0.281649 0.771579 3.91450 1.79954 12.48199 0.840691 0.386409 0.701405 6.79991 3.15454 18.53427 -0.208378 -0.281649 0.771579 0.30926 6.74983 12.48199 0.840691 0.386409 0.701405 0.81029 2.27311 18.71360 -0.221383 0.064866 -0.148020 6.55299 7.83314 12.26134 -0.259825 0.211956 -0.015651 4.41553 7.22341 18.71360 -0.221383 0.064866 -0.148020 2.94775 2.88284 12.26134 -0.259825 0.211956 -0.015651 3.08404 8.93280 19.81986 0.102089 -0.048367 -0.108178 3.95672 0.82272 11.43329 -0.036784 -0.533439 -0.537244 6.68927 3.98250 19.81986 0.102089 -0.048367 -0.108178 0.35149 5.77302 11.43329 -0.036784 -0.533439 -0.537244 3.35532 8.93212 17.36200 0.109092 0.275451 -0.251055 3.56762 1.11100 13.83490 0.134050 0.087813 0.054494 6.96055 3.98183 17.36200 0.109092 0.275451 -0.251055 -0.03761 6.06130 13.83490 0.134050 0.087813 0.054494 1.98384 7.24490 18.49620 0.176576 -0.128702 0.119341 5.29675 2.41424 12.71455 -0.539454 -0.187502 -0.193058 5.58907 2.29461 18.49620 0.176576 -0.128702 0.119341 1.69151 7.36453 12.71455 -0.539454 -0.187502 -0.193058 1.47554 0.83415 16.35185 0.032687 -0.221157 0.035328 5.42059 9.04903 14.27505 -0.216838 0.042704 0.055109 5.08078 5.78445 16.35185 0.032687 -0.221157 0.035328 1.81535 4.09874 14.27505 -0.216838 0.042704 0.055109 2.35272 4.93513 16.98644 0.002915 0.000351 0.142365 4.91059 4.82616 13.78937 -0.729596 0.030138 0.235394 5.95795 -0.01516 16.98644 0.002915 0.000351 0.142365 1.30536 9.77645 13.78937 -0.729596 0.030138 0.235394 0.47361 7.81698 15.78334 -0.420475 0.292251 0.155860 6.65262 1.96915 14.81470 0.062235 -0.241835 0.086593 4.07884 2.86669 15.78334 -0.420475 0.292251 0.155860 3.04739 6.91944 14.81470 0.062235 -0.241835 0.086593 1.06350 0.50044 20.49613 -0.536215 0.199472 0.167003 1.04873 8.03766 22.23537 0.095835 -0.155276 0.299693 4.66874 5.45074 20.49613 -0.536215 0.199472 0.167003 4.65396 3.08736 22.23537 0.095835 -0.155276 0.299693 1.51728 5.24083 20.76234 0.094434 0.543811 -0.348519 1.97579 2.57205 21.99718 -0.070607 0.053130 0.035830 5.12252 0.29053 20.76234 0.094434 0.543811 -0.348519 5.58103 7.52234 21.99718 -0.070607 0.053130 0.035830 3.13726 5.31083 23.06159 0.034417 0.138696 -0.330141 3.25410 2.92532 19.48638 -0.193931 0.099260 0.066369 6.74249 0.36054 23.06159 0.034417 0.138696 -0.330141 6.85933 7.87562 19.48638 -0.193931 0.099260 0.066369 1.28056 1.29000 17.19421 0.047650 -0.007948 -0.054264 5.71792 8.59893 13.41964 0.095038 -0.032442 -0.030759 4.88579 6.24030 17.19421 0.047650 -0.007948 -0.054264 2.11268 3.64864 13.41964 0.095038 -0.032442 -0.030759 2.23293 0.22855 16.51719 -0.187631 0.185170 0.021793 4.67959 9.68881 14.04370 0.203599 0.053788 0.004925 5.83817 5.17884 16.51719 -0.187631 0.185170 0.021793 1.07436 4.73851 14.04370 0.203599 0.053788 0.004925 1.49814 4.45499 16.92789 0.019068 0.100710 -0.139325 5.73281 5.37552 13.78348 0.494166 0.272581 -0.023024 5.10337 9.40529 16.92789 0.019068 0.100710 -0.139325 2.12757 0.42523 13.78348 0.494166 0.272581 -0.023024 2.12396 5.82424 17.33859 -0.027417 -0.062891 -0.065385 5.05606 4.07986 13.16910 -0.001593 -0.403559 -0.226651 5.72920 0.87394 17.33859 -0.027417 -0.062891 -0.065385 1.45082 9.03015 13.16910 -0.001593 -0.403559 -0.226651 1.42840 7.70744 15.61123 0.463789 0.001566 -0.062741 6.13657 2.06670 13.92323 -0.065744 0.095613 -0.078607 5.03364 2.75715 15.61123 0.463789 0.001566 -0.062741 2.53133 7.01699 13.92323 -0.065744 0.095613 -0.078607 0.09148 7.18392 15.10129 -0.025673 -0.174447 -0.088653 0.28962 2.44262 14.67647 -0.047500 0.133535 0.016761 3.69672 2.23362 15.10129 -0.025673 -0.174447 -0.088653 3.89486 7.39292 14.67647 -0.047500 0.133535 0.016761 0.82309 1.16101 19.73972 0.135935 -0.040206 0.067093 0.72585 7.18269 22.58046 -0.138826 -0.012665 -0.143387 4.42832 6.11130 19.73972 0.135935 -0.040206 0.067093 4.33109 2.23240 22.58046 -0.138826 -0.012665 -0.143387 1.81563 9.84473 20.13270 0.452555 -0.201433 -0.112976 2.01847 7.97873 22.30358 0.108919 0.117213 -0.325355 5.42087 4.89444 20.13270 0.452555 -0.201433 -0.112976 5.62370 3.02844 22.30358 0.108919 0.117213 -0.325355 0.72150 4.74667 20.35690 -0.014829 -0.032158 -0.075923 1.10751 2.81214 22.37212 0.061678 0.065189 0.062221 4.32673 -0.20362 20.35690 -0.014829 -0.032158 -0.075923 4.71274 7.76243 22.37212 0.061678 0.065189 0.062221 1.62703 6.04185 20.18378 -0.034221 -0.329422 0.084075 1.75933 1.76794 21.43095 0.019153 -0.000461 -0.076351 5.23226 1.09156 20.18378 -0.034221 -0.329422 0.084075 5.36457 6.71824 21.43095 0.019153 -0.000461 -0.076351 2.39740 5.01393 23.62190 -0.029369 -0.033865 0.154787 2.42821 2.80431 18.94851 0.018826 0.049191 0.090726 6.00264 0.06363 23.62190 -0.029369 -0.033865 0.154787 6.03344 7.75461 18.94851 0.018826 0.049191 0.090726 0.35141 0.12559 23.53775 -0.027381 -0.090211 0.098353 0.43092 7.77245 18.88843 0.209490 -0.043759 -0.101285 3.95665 5.07588 23.53775 -0.027381 -0.090211 0.098353 4.03616 2.82215 18.88843 0.209490 -0.043759 -0.101285 ----------------------------------------------------------------------------------- total drift: 0.006115 -0.002253 -0.007895 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.8601132281 eV energy without entropy= -502.8243919986 energy(sigma->0) = -502.84225261 d Force = 0.1349371E-01[-0.729E-01, 0.999E-01] d Energy = 0.1518084E-01-0.169E-02 d Force = 0.8612214E+02[ 0.898E+02, 0.824E+02] d Ewald = 0.8613595E+02-0.138E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3456605E-01 (-0.3215272E+01) number of electron 320.0000037 magnetization augmentation part 24.2730075 magnetization free energy = -0.497776283041E+03 energy without entropy= -0.497730345146E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.9320763E-01 (-0.6629343E-01) number of electron 320.0000037 magnetization augmentation part 24.3513546 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6343 0.6343 free energy = -0.497869490672E+03 energy without entropy= -0.497849044319E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.3237162E-01 (-0.1109872E-01) number of electron 320.0000037 magnetization augmentation part 24.2824091 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5221 0.7681 0.2761 free energy = -0.497837119052E+03 energy without entropy= -0.497800782103E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1377443E-01 (-0.4764882E-01) number of electron 320.0000037 magnetization augmentation part 24.2636224 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5732 1.1482 0.4314 0.1400 free energy = -0.497850893485E+03 energy without entropy= -0.497811635575E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1071076E-01 (-0.2027734E-02) number of electron 320.0000037 magnetization augmentation part 24.3300020 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7271 1.5856 0.9043 0.2684 0.1499 free energy = -0.497840182722E+03 energy without entropy= -0.497819313039E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1250051E-01 (-0.6560074E-03) number of electron 320.0000037 magnetization augmentation part 24.2625650 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8445 2.1845 0.8970 0.7660 0.2239 0.1513 free energy = -0.497827682216E+03 energy without entropy= -0.497780435833E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.9104566E-03 (-0.9509766E-03) number of electron 320.0000037 magnetization augmentation part 24.3187177 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8766 2.2569 1.0036 1.0036 0.6249 0.2197 0.1509 free energy = -0.497828592673E+03 energy without entropy= -0.497802211645E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2270717E-02 (-0.4819082E-03) number of electron 320.0000037 magnetization augmentation part 24.2908627 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9217 2.3039 1.2062 1.2062 0.8429 0.5233 0.2185 0.1508 free energy = -0.497826321956E+03 energy without entropy= -0.497787679874E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.2838307E-04 (-0.8240062E-04) number of electron 320.0000037 magnetization augmentation part 24.2908627 magnetization free energy = -0.497826293573E+03 energy without entropy= -0.497787713197E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3935 2 -41.3935 3 -44.6588 4 -44.6588 5 -99.6009 6 -96.1223 7 -99.6009 8 -96.1249 9 -79.4775 10 -75.9130 11 -79.4775 12 -75.9106 13 -79.4695 14 -75.6208 15 -79.4695 16 -75.6236 17 -78.9960 18 -76.1965 19 -78.9960 20 -76.1977 21 -79.1946 22 -76.0378 23 -79.1946 24 -76.0403 25 -78.2160 26 -77.0026 27 -78.2160 28 -77.0025 29 -78.4128 30 -76.4962 31 -78.4128 32 -76.4965 33 -77.3184 34 -77.3307 35 -77.3183 36 -77.3310 37 -80.3030 38 -81.5761 39 -80.3030 40 -81.5761 41 -80.3194 42 -80.9822 43 -80.3194 44 -80.9822 45 -81.5697 46 -79.7598 47 -81.5697 48 -79.7598 49 -42.1505 50 -39.8672 51 -42.1504 52 -39.8668 53 -41.8932 54 -40.1419 55 -41.8932 56 -40.1423 57 -42.0774 58 -39.7254 59 -42.0774 60 -39.7251 61 -42.1131 62 -39.9331 63 -42.1131 64 -39.9339 65 -41.1303 66 -39.7957 67 -41.1303 68 -39.7962 69 -40.2999 70 -41.1230 71 -40.2996 72 -41.1229 73 -42.9883 74 -45.2304 75 -42.9883 76 -45.2304 77 -43.2802 78 -45.3692 79 -43.2802 80 -45.3693 81 -43.0463 82 -44.9939 83 -43.0463 84 -44.9939 85 -43.9034 86 -43.8732 87 -43.9034 88 -43.8732 89 -45.4014 90 -43.0675 91 -45.4014 92 -43.0675 93 -45.2855 94 -42.9440 95 -45.2855 96 -42.9440 E-fermi : -2.0176 XC(G=0): -4.3751 alpha+bet : -3.1374 Fermi energy: -2.0175696334 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0441 2.00000 2 -28.0295 2.00000 3 -26.3427 2.00000 4 -26.2975 2.00000 5 -26.1746 2.00000 6 -26.1355 2.00000 7 -25.6382 2.00000 8 -25.6331 2.00000 9 -25.0195 2.00000 10 -24.9309 2.00000 11 -24.8171 2.00000 12 -24.8112 2.00000 13 -24.6014 2.00000 14 -24.5860 2.00000 15 -24.3996 2.00000 16 -24.3850 2.00000 17 -23.9824 2.00000 18 -23.9422 2.00000 19 -23.8404 2.00000 20 -23.8315 2.00000 21 -23.6972 2.00000 22 -23.6018 2.00000 23 -23.1306 2.00000 24 -23.0860 2.00000 25 -22.9227 2.00000 26 -22.9070 2.00000 27 -22.1242 2.00000 28 -22.1068 2.00000 29 -21.8368 2.00000 30 -21.8320 2.00000 31 -21.5818 2.00000 32 -21.4987 2.00000 33 -21.2688 2.00000 34 -21.1931 2.00000 35 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2.00000 86 -8.7218 2.00000 87 -8.6445 2.00000 88 -8.6442 2.00000 89 -8.4993 2.00000 90 -8.4342 2.00000 91 -8.2688 2.00000 92 -8.2343 2.00000 93 -8.1739 2.00000 94 -8.1224 2.00000 95 -8.0758 2.00000 96 -8.0422 2.00000 97 -7.9655 2.00000 98 -7.8839 2.00000 99 -7.8517 2.00000 100 -7.7902 2.00000 101 -7.7540 2.00000 102 -7.7024 2.00000 103 -7.6879 2.00000 104 -7.6426 2.00000 105 -7.6301 2.00000 106 -7.5630 2.00000 107 -7.5346 2.00000 108 -7.4302 2.00000 109 -7.3929 2.00000 110 -7.3162 2.00000 111 -7.2894 2.00000 112 -7.2386 2.00000 113 -7.1918 2.00000 114 -7.0565 2.00000 115 -6.9930 2.00000 116 -6.9375 2.00000 117 -6.8279 2.00000 118 -6.7028 2.00000 119 -6.6764 2.00000 120 -6.6603 2.00000 121 -6.6169 2.00000 122 -6.6085 2.00000 123 -6.4864 2.00000 124 -6.4388 2.00000 125 -6.2664 2.00000 126 -6.0443 2.00000 127 -5.7678 2.00000 128 -5.7393 2.00000 129 -5.6444 2.00000 130 -5.6129 2.00000 131 -5.5370 2.00000 132 -5.5184 2.00000 133 -5.3657 2.00000 134 -5.2827 2.00000 135 -5.1686 2.00000 136 -5.1383 2.00000 137 -4.8529 2.00000 138 -4.8192 2.00000 139 -4.7593 2.00000 140 -4.5402 2.00000 141 -4.5381 2.00000 142 -4.4177 2.00000 143 -4.3543 2.00000 144 -4.3482 2.00000 145 -4.2158 2.00000 146 -4.1108 2.00000 147 -4.0263 2.00000 148 -3.9543 2.00000 149 -3.9241 2.00000 150 -3.9204 2.00000 151 -3.8116 2.00000 152 -3.7990 2.00000 153 -3.4270 2.00000 154 -3.3600 2.00000 155 -2.5123 2.00000 156 -2.4436 2.00000 157 -2.3751 2.00000 158 -2.2894 2.00000 159 -2.2257 2.00000 160 -2.0692 1.85553 161 -2.0394 1.46291 162 -1.1124 0.00000 163 -0.7968 0.00000 164 -0.2251 0.00000 165 0.4458 0.00000 166 0.7374 0.00000 167 0.7963 0.00000 168 1.1791 0.00000 169 1.3768 0.00000 170 1.5303 0.00000 171 1.7001 0.00000 172 1.9291 0.00000 173 2.2153 0.00000 174 2.3135 0.00000 175 2.4296 0.00000 176 2.4509 0.00000 177 2.6316 0.00000 178 2.8833 0.00000 179 2.8867 0.00000 180 2.9834 0.00000 181 3.0072 0.00000 182 3.1405 0.00000 183 3.1967 0.00000 184 3.2676 0.00000 185 3.4099 0.00000 186 3.6728 0.00000 187 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0.39439 Kinetic 5994.11771 6175.82847 6238.69752 -3.14487 -61.46792 5.28178 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.44071 -6.87481 -6.05664 0.00283 0.22123 0.02062 ------------------------------------------------------------------------------------- Total 2.38327 -0.11840 -1.98823 -0.18837 2.58028 0.64403 in kB 2.05725 -0.10220 -1.71624 -0.16260 2.22730 0.55593 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) 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----------------------------------------------------------------------------------- -0.10094 -0.06948 15.20221 0.022236 -0.086148 -0.127212 3.50429 4.88082 15.20221 0.022236 -0.086148 -0.127212 6.79423 9.08381 21.07059 -0.038726 -0.103564 0.167114 3.18899 4.13351 21.07059 -0.038726 -0.103564 0.167114 3.19616 8.10792 18.53117 -0.132311 -0.237346 0.467739 3.92507 1.80301 12.48100 0.570712 0.219774 0.478957 6.80140 3.15762 18.53117 -0.132311 -0.237346 0.467739 0.31984 6.75330 12.48100 0.570712 0.219774 0.478957 0.80661 2.27260 18.71371 -0.141395 0.018592 -0.059105 6.55832 7.83446 12.25827 -0.204465 0.168153 -0.017722 4.41185 7.22290 18.71371 -0.141395 0.018592 -0.059105 2.95308 2.88417 12.25827 -0.204465 0.168153 -0.017722 3.08712 8.94839 19.80415 0.059268 -0.029089 0.000832 3.96249 0.81941 11.43196 -0.038985 -0.392320 -0.405061 6.69235 3.99810 19.80415 0.059268 -0.029089 0.000832 0.35725 5.76971 11.43196 -0.038985 -0.392320 -0.405061 3.36623 8.92277 17.35024 0.093193 0.300833 -0.223215 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0.081235 0.71112 7.19243 22.59085 -0.127274 -0.107317 -0.102796 4.42390 6.11107 19.74186 0.120572 -0.056330 0.081235 4.31636 2.24213 22.59085 -0.127274 -0.107317 -0.102796 1.81806 9.84519 20.12730 0.265163 -0.084341 -0.017935 2.01352 7.98250 22.31736 0.180399 0.079020 -0.289282 5.42330 4.89490 20.12730 0.265163 -0.084341 -0.017935 5.61876 3.03220 22.31736 0.180399 0.079020 -0.289282 0.72150 4.74879 20.35105 -0.023479 -0.026866 -0.081009 1.10960 2.81443 22.36655 0.063343 0.061412 0.067651 4.32673 -0.20150 20.35105 -0.023479 -0.026866 -0.081009 4.71483 7.76473 22.36655 0.063343 0.061412 0.067651 1.62477 6.04626 20.20916 -0.028004 -0.208101 -0.011272 1.75724 1.76315 21.42887 0.023482 0.010148 -0.055589 5.23000 1.09596 20.20916 -0.028004 -0.208101 -0.011272 5.36247 6.71345 21.42887 0.023482 0.010148 -0.055589 2.39783 5.01376 23.62225 -0.002098 -0.018683 0.125814 2.42385 2.79535 18.95538 0.013658 0.046420 0.060879 6.00306 0.06347 23.62225 -0.002098 -0.018683 0.125814 6.02908 7.74565 18.95538 0.013658 0.046420 0.060879 0.35280 0.13088 23.54167 -0.044349 -0.080839 0.079853 0.42951 7.76585 18.88513 0.133100 -0.027098 -0.048984 3.95804 5.08118 23.54167 -0.044349 -0.080839 0.079853 4.03474 2.81556 18.88513 0.133100 -0.027098 -0.048984 ----------------------------------------------------------------------------------- total drift: 0.005592 0.001418 -0.027641 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.8748691200 eV energy without entropy= -502.8362887441 energy(sigma->0) = -502.85557893 d Force = 0.1486109E-01[-0.102E-02, 0.307E-01] d Energy = 0.1475589E-01 0.105E-03 d Force =-0.3724231E+02[-0.366E+02,-0.379E+02] d Ewald =-0.3724383E+02 0.152E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1736395E-01 (-0.1667589E+01) number of electron 320.0000018 magnetization augmentation part 24.2780833 magnetization free energy = -0.497843685907E+03 energy without entropy= -0.497805777782E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3164750E-01 (-0.3323666E-01) number of electron 320.0000018 magnetization augmentation part 24.3037117 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7103 0.7103 free energy = -0.497875333405E+03 energy without entropy= -0.497846261078E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) :-0.8446540E-01 (-0.3562806E-01) number of electron 320.0000017 magnetization augmentation part 24.0895445 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5345 0.9920 0.0769 free energy = -0.497959798809E+03 energy without entropy= -0.497924414654E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.7179399E-01 (-0.2682791E-01) number of electron 320.0000018 magnetization augmentation part 24.3219383 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4677 1.0886 0.2441 0.0705 free energy = -0.497888004823E+03 energy without entropy= -0.497869816721E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.1644434E-01 (-0.6279147E-02) number of electron 320.0000018 magnetization augmentation part 24.2985908 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7494 1.7930 0.9404 0.0721 0.1921 free energy = -0.497871560479E+03 energy without entropy= -0.497841867999E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1361097E-02 (-0.9155882E-03) number of electron 320.0000018 magnetization augmentation part 24.2990964 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8593 2.1399 0.9481 0.9481 0.1885 0.0721 free energy = -0.497870199382E+03 energy without entropy= -0.497839463669E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1428394E-03 (-0.2162621E-03) number of electron 320.0000018 magnetization augmentation part 24.2727696 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8779 2.3154 0.9420 0.9420 0.8092 0.1869 0.0721 free energy = -0.497870056542E+03 energy without entropy= -0.497828945041E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1041206E-04 (-0.6789477E-03) number of electron 320.0000018 magnetization augmentation part 24.2941065 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9516 2.5188 1.2672 1.2672 0.0721 0.1865 0.7285 0.6210 free energy = -0.497870066955E+03 energy without entropy= -0.497837052369E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3309193E-03 (-0.2989808E-03) number of electron 320.0000018 magnetization augmentation part 24.2791362 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0193 2.4442 1.9554 1.0897 1.0897 0.8754 0.0721 0.1864 0.4416 free energy = -0.497869736035E+03 energy without entropy= -0.497830600758E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.8567348E-04 (-0.1064268E-04) number of electron 320.0000018 magnetization augmentation part 24.2791362 magnetization free energy = -0.497869650362E+03 energy without entropy= -0.497832043458E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3998 2 -41.3998 3 -44.6800 4 -44.6800 5 -99.6276 6 -96.1289 7 -99.6276 8 -96.1306 9 -79.5068 10 -75.9087 11 -79.5068 12 -75.9072 13 -79.4855 14 -75.6081 15 -79.4855 16 -75.6101 17 -79.0039 18 -76.2077 19 -79.0039 20 -76.2084 21 -79.2320 22 -76.0586 23 -79.2321 24 -76.0601 25 -78.2205 26 -77.0117 27 -78.2205 28 -77.0116 29 -78.4270 30 -76.4895 31 -78.4270 32 -76.4898 33 -77.3118 34 -77.3412 35 -77.3118 36 -77.3415 37 -80.3271 38 -81.5781 39 -80.3271 40 -81.5781 41 -80.3297 42 -80.9900 43 -80.3297 44 -80.9900 45 -81.5731 46 -79.7814 47 -81.5731 48 -79.7814 49 -42.1525 50 -39.8595 51 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0.7834 0.00000 168 1.1641 0.00000 169 1.3790 0.00000 170 1.5292 0.00000 171 1.6949 0.00000 172 1.9279 0.00000 173 2.2065 0.00000 174 2.2894 0.00000 175 2.4209 0.00000 176 2.4336 0.00000 177 2.6234 0.00000 178 2.8558 0.00000 179 2.8587 0.00000 180 2.9602 0.00000 181 2.9906 0.00000 182 3.1115 0.00000 183 3.1950 0.00000 184 3.2408 0.00000 185 3.3703 0.00000 186 3.6552 0.00000 187 3.6619 0.00000 188 3.7104 0.00000 189 3.7638 0.00000 190 3.7958 0.00000 191 3.8958 0.00000 192 3.9358 0.00000 193 4.0299 0.00000 194 4.1083 0.00000 195 4.1315 0.00000 196 4.2728 0.00000 197 4.3018 0.00000 198 4.3188 0.00000 199 4.3825 0.00000 200 4.4763 0.00000 201 4.4978 0.00000 202 4.6142 0.00000 203 4.6836 0.00000 204 4.8645 0.00000 205 4.9086 0.00000 206 4.9600 0.00000 207 4.9638 0.00000 208 5.1129 0.00000 209 5.1599 0.00000 210 5.1791 0.00000 211 5.2609 0.00000 212 5.2706 0.00000 213 5.4038 0.00000 214 5.5211 0.00000 215 5.5288 0.00000 216 5.5594 0.00000 217 5.5790 0.00000 218 5.6470 0.00000 219 5.6801 0.00000 220 5.7525 0.00000 221 5.7557 0.00000 222 5.8699 0.00000 223 5.9777 0.00000 224 5.9988 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.0344 2.00000 2 -28.0268 2.00000 3 -26.3258 2.00000 4 -26.3028 2.00000 5 -26.1573 2.00000 6 -26.1374 2.00000 7 -25.6529 2.00000 8 -25.6500 2.00000 9 -24.9977 2.00000 10 -24.9328 2.00000 11 -24.8862 2.00000 12 -24.8680 2.00000 13 -24.5837 2.00000 14 -24.5757 2.00000 15 -24.4640 2.00000 16 -24.4611 2.00000 17 -23.9632 2.00000 18 -23.9527 2.00000 19 -23.8059 2.00000 20 -23.7673 2.00000 21 -23.6908 2.00000 22 -23.6240 2.00000 23 -23.1434 2.00000 24 -23.1217 2.00000 25 -22.9181 2.00000 26 -22.9090 2.00000 27 -22.1064 2.00000 28 -22.0964 2.00000 29 -21.8447 2.00000 30 -21.8408 2.00000 31 -21.5555 2.00000 32 -21.5119 2.00000 33 -21.2433 2.00000 34 -21.2061 2.00000 35 -20.5009 2.00000 36 -20.4955 2.00000 37 -20.3845 2.00000 38 -20.3834 2.00000 39 -20.2126 2.00000 40 -20.1482 2.00000 41 -14.4851 2.00000 42 -14.3112 2.00000 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0.823E+00 0.462E+01 -.239E-03 -.341E-04 -.113E-01 ----------------------------------------------------------------------------------------------- -.314E+02 0.685E+02 0.430E+02 0.533E-12 0.275E-13 0.380E-11 0.313E+02 -.685E+02 -.402E+02 0.369E-01 -.239E-01 -.279E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.10239 -0.06839 15.20273 0.032991 -0.099098 -0.131305 3.50285 4.88191 15.20273 0.032991 -0.099098 -0.131305 6.79472 9.08819 21.07256 -0.039789 -0.115410 0.173452 3.18949 4.13789 21.07256 -0.039789 -0.115410 0.173452 3.19422 8.10414 18.53650 -0.107948 -0.069192 0.324150 3.92141 1.80202 12.48491 0.469200 0.139450 0.270850 6.79946 3.15385 18.53650 -0.107948 -0.069192 0.324150 0.31617 6.75232 12.48491 0.469200 0.139450 0.270850 0.80827 2.27309 18.71324 -0.172973 0.030968 -0.098541 6.55317 7.83465 12.26033 -0.141544 0.097694 0.012419 4.41351 7.22338 18.71324 -0.172973 0.030968 -0.098541 2.94794 2.88436 12.26033 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-0.01525 16.98969 0.023435 -0.013100 0.115061 1.30291 9.77743 13.79091 -0.440359 0.028599 0.084095 0.46568 7.81904 15.78496 -0.177947 0.210132 0.070302 6.65134 1.96683 14.81634 0.034890 -0.196567 0.014011 4.07092 2.86875 15.78496 -0.177947 0.210132 0.070302 3.04610 6.91712 14.81634 0.034890 -0.196567 0.014011 1.05952 0.50033 20.49688 -0.341623 0.070040 0.105203 1.04865 8.03423 22.23142 0.090407 -0.093332 0.272311 4.66476 5.45062 20.49688 -0.341623 0.070040 0.105203 4.65388 3.08394 22.23142 0.090407 -0.093332 0.272311 1.51709 5.24254 20.76249 0.034236 0.314388 -0.231146 1.97584 2.57059 21.99724 -0.036181 0.035717 0.008419 5.12232 0.29225 20.76249 0.034236 0.314388 -0.231146 5.58108 7.52089 21.99724 -0.036181 0.035717 0.008419 3.13785 5.30956 23.05871 0.005802 0.087065 -0.220724 3.25302 2.92336 19.48692 -0.091155 0.087876 0.032643 6.74308 0.35927 23.05871 0.005802 0.087065 -0.220724 6.85826 7.87365 19.48692 -0.091155 0.087876 0.032643 1.28189 1.28860 17.19322 0.044202 -0.008001 -0.058814 5.71849 8.59929 13.41873 0.081343 -0.021549 -0.009949 4.88713 6.23890 17.19322 0.044202 -0.008001 -0.058814 2.11326 3.64900 13.41873 0.081343 -0.021549 -0.009949 2.23496 0.23012 16.51640 -0.105791 0.109578 0.043329 4.68276 9.69192 14.04290 0.161016 0.070591 -0.007800 5.84020 5.18041 16.51640 -0.105791 0.109578 0.043329 1.07753 4.74162 14.04290 0.161016 0.070591 -0.007800 1.50092 4.45496 16.92725 -0.003098 0.085679 -0.129379 5.73730 5.37786 13.78400 0.287674 0.146680 -0.015013 5.10615 9.40526 16.92725 -0.003098 0.085679 -0.129379 2.13206 0.42756 13.78400 0.287674 0.146680 -0.015013 2.12378 5.82432 17.33754 -0.029171 -0.040995 -0.054317 5.05712 4.07962 13.16682 -0.041397 -0.259119 -0.110787 5.72902 0.87403 17.33754 -0.029171 -0.040995 -0.054317 1.45189 9.02991 13.16682 -0.041397 -0.259119 -0.110787 1.42653 7.70743 15.61696 0.226803 0.033491 -0.014241 6.13351 2.06834 13.92504 -0.018850 0.075614 -0.018310 5.03176 2.75713 15.61696 0.226803 0.033491 -0.014241 2.52828 7.01864 13.92504 -0.018850 0.075614 -0.018310 0.08942 7.18342 15.09958 -0.015568 -0.137280 -0.046575 0.28651 2.44464 14.67698 -0.065628 0.116508 0.030107 3.69465 2.23313 15.09958 -0.015568 -0.137280 -0.046575 3.89174 7.39493 14.67698 -0.065628 0.116508 0.030107 0.82261 1.16056 19.74089 0.111899 -0.026321 0.047219 0.72070 7.18481 22.58280 -0.120937 -0.054750 -0.123476 4.42784 6.11086 19.74089 0.111899 -0.026321 0.047219 4.32594 2.23452 22.58280 -0.120937 -0.054750 -0.123476 1.81812 9.84430 20.13100 0.297847 -0.100716 -0.037077 2.01824 7.98036 22.30566 0.101989 0.091427 -0.308036 5.42335 4.89401 20.13100 0.297847 -0.100716 -0.037077 5.62347 3.03006 22.30566 0.101989 0.091427 -0.308036 0.72134 4.74711 20.35465 0.030062 0.005053 -0.056607 1.10854 2.81322 22.37095 0.023966 0.069266 0.079582 4.32657 -0.20318 20.35465 0.030062 0.005053 -0.056607 4.71378 7.76351 22.37095 0.023966 0.069266 0.079582 1.62618 6.04174 20.19111 -0.012986 -0.155043 -0.044402 1.75888 1.76661 21.42997 0.013314 0.011862 -0.060010 5.23142 1.09145 20.19111 -0.012986 -0.155043 -0.044402 5.36411 6.71691 21.42997 0.013314 0.011862 -0.060010 2.39751 5.01375 23.62285 0.027450 -0.000656 0.092049 2.42703 2.80201 18.95092 -0.003302 0.047545 0.062932 6.00275 0.06346 23.62285 0.027450 -0.000656 0.092049 6.03226 7.75231 18.95092 -0.003302 0.047545 0.062932 0.35152 0.12659 23.53943 -0.059154 -0.071851 0.061619 0.43140 7.77034 18.88714 0.131998 -0.032987 -0.047067 3.95676 5.07688 23.53943 -0.059154 -0.071851 0.061619 4.03664 2.82005 18.88714 0.131998 -0.032987 -0.047067 ----------------------------------------------------------------------------------- total drift: 0.006149 -0.009635 -0.006260 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.9189553130 eV energy without entropy= -502.8813484093 energy(sigma->0) = -502.90015186 d Force = 0.4415042E-01[ 0.374E-01, 0.509E-01] d Energy = 0.4408619E-01 0.642E-04 d Force = 0.3114491E+02[ 0.315E+02, 0.308E+02] d Ewald = 0.3114573E+02-0.816E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.044086 1 .order -0.044150 -0.050887 -0.037414 (g-gl).g = 0.437E+00 g.g = 0.361E+00 gl.gl = 0.310E+00 g(Force) = 0.361E+00 g(Stress)= 0.000E+00 ortho = 0.369E-02 gamma = 1.40830 trial = 0.13889 opt step = 0.52455 (harmonic = 0.52455) maximal distance =0.05838949 next E = -502.970964 (d E = -0.09609) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1631313E+00 (-0.1284193E+02) number of electron 320.0000003 magnetization augmentation part 24.1965150 magnetization free energy = -0.497706604747E+03 energy without entropy= -0.497657562090E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2821410E+00 (-0.2606633E+00) number of electron 320.0000004 magnetization augmentation part 24.3327926 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7805 0.7805 free energy = -0.497988745795E+03 energy without entropy= -0.497967546239E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.5711542E-01 (-0.2907972E-01) number of electron 320.0000003 magnetization augmentation part 24.2069925 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6824 0.9666 0.3981 free energy = -0.497931630378E+03 energy without entropy= -0.497889370557E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.4326532E-01 (-0.1349232E+00) number of electron 320.0000004 magnetization augmentation part 24.2650362 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8117 1.4552 0.7319 0.2479 free energy = -0.497974895697E+03 energy without entropy= -0.497948882025E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.3317993E-01 (-0.3444565E-02) number of electron 320.0000004 magnetization augmentation part 24.2806606 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9435 2.0371 0.9116 0.5256 0.2998 free energy = -0.497941715765E+03 energy without entropy= -0.497924025556E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2862469E-01 (-0.2147054E-02) number of electron 320.0000003 magnetization augmentation part 24.2314927 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9483 2.2495 0.9099 0.9099 0.3230 0.3489 free energy = -0.497913091079E+03 energy without entropy= -0.497873371264E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1116506E-01 (-0.1318297E-01) number of electron 320.0000004 magnetization augmentation part 24.2556868 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8852 2.3553 0.8648 0.8648 0.6429 0.3174 0.2660 free energy = -0.497924256135E+03 energy without entropy= -0.497895278371E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1174237E-01 (-0.2291397E-02) number of electron 320.0000004 magnetization augmentation part 24.2594496 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9113 2.3385 1.0115 1.0115 0.8726 0.5546 0.3304 0.2596 free energy = -0.497912513765E+03 energy without entropy= -0.497880808241E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.3033010E-02 (-0.5271255E-03) number of electron 320.0000003 magnetization augmentation part 24.2057955 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8388 2.3320 1.0993 1.0993 0.9261 0.5543 0.3127 0.2468 0.1396 free energy = -0.497915546775E+03 energy without entropy= -0.497866315901E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.3138079E-02 (-0.1442141E-02) number of electron 320.0000003 magnetization augmentation part 24.2397951 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9855 2.6527 1.8863 0.9790 0.9523 0.9523 0.6445 0.2788 0.2617 0.2617 free energy = -0.497912408696E+03 energy without entropy= -0.497873124083E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4367675E-02 (-0.3326590E-02) number of electron 320.0000003 magnetization augmentation part 24.2213090 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9520 2.6600 1.7759 1.0753 1.0237 1.0237 0.5869 0.5869 0.2853 0.2511 0.2511 free energy = -0.497916776372E+03 energy without entropy= -0.497874252314E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4287208E-02 (-0.2945296E-02) number of electron 320.0000003 magnetization augmentation part 24.2365127 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9115 2.6254 1.6560 1.0793 1.0793 1.0103 0.8010 0.4936 0.4936 0.2726 0.2578 0.2578 free energy = -0.497912489164E+03 energy without entropy= -0.497871750360E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.3194959E-03 (-0.3029826E-03) number of electron 320.0000004 magnetization augmentation part 24.2483784 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8828 2.5686 1.5775 1.1615 1.1615 1.0234 0.6786 0.6256 0.6256 0.3793 0.2707 0.2609 0.2609 free energy = -0.497912169668E+03 energy without entropy= -0.497875679976E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2000493E-04 (-0.3351147E-05) number of electron 320.0000004 magnetization augmentation part 24.2483784 magnetization free energy = -0.497912189673E+03 energy without entropy= -0.497875467121E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4261 2 -41.4258 3 -44.7444 4 -44.7444 5 -99.7173 6 -96.1465 7 -99.7173 8 -96.1503 9 -79.6020 10 -75.8954 11 -79.6019 12 -75.8922 13 -79.5442 14 -75.5666 15 -79.5443 16 -75.5713 17 -79.0375 18 -76.2404 19 -79.0376 20 -76.2424 21 -79.3530 22 -76.1140 23 -79.3532 24 -76.1178 25 -78.2439 26 -77.0376 27 -78.2437 28 -77.0371 29 -78.4832 30 -76.4732 31 -78.4833 32 -76.4739 33 -77.3010 34 -77.3786 35 -77.3007 36 -77.3792 37 -80.4064 38 -81.5727 39 -80.4064 40 -81.5727 41 -80.3641 42 -81.0127 43 -80.3641 44 -81.0127 45 -81.5786 46 -79.8567 47 -81.5786 48 -79.8566 49 -42.1717 50 -39.8406 51 -42.1714 52 -39.8391 53 -41.9407 54 -40.2354 55 -41.9405 56 -40.2354 57 -42.1333 58 -39.6986 59 -42.1334 60 -39.6990 61 -42.1943 62 -39.8763 63 -42.1944 64 -39.8780 65 -40.9039 66 -39.7457 67 -40.9040 68 -39.7471 69 -40.4010 70 -41.1216 71 -40.4007 72 -41.1217 73 -43.1679 74 -45.1098 75 -43.1679 76 -45.1098 77 -43.4359 78 -45.2025 79 -43.4359 80 -45.2025 81 -43.0406 82 -45.0603 83 -43.0406 84 -45.0603 85 -43.9373 86 -43.9426 87 -43.9373 88 -43.9426 89 -45.3571 90 -43.1929 91 -45.3571 92 -43.1928 93 -45.2391 94 -43.0439 95 -45.2391 96 -43.0440 E-fermi : -2.0027 XC(G=0): -4.3886 alpha+bet : -3.1374 Fermi energy: 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-3.9363 2.00000 149 -3.9019 2.00000 150 -3.8979 2.00000 151 -3.8113 2.00000 152 -3.7993 2.00000 153 -3.4056 2.00000 154 -3.3459 2.00000 155 -2.5427 2.00000 156 -2.4695 2.00000 157 -2.3625 2.00000 158 -2.2562 2.00000 159 -2.1990 2.00000 160 -2.0567 1.87354 161 -2.0247 1.46640 162 -1.0828 0.00000 163 -0.7772 0.00000 164 -0.2271 0.00000 165 0.4912 0.00000 166 0.7380 0.00000 167 0.7614 0.00000 168 1.1241 0.00000 169 1.3867 0.00000 170 1.5318 0.00000 171 1.7257 0.00000 172 1.9198 0.00000 173 2.1819 0.00000 174 2.1927 0.00000 175 2.3918 0.00000 176 2.4150 0.00000 177 2.6431 0.00000 178 2.7751 0.00000 179 2.7911 0.00000 180 2.8777 0.00000 181 2.9319 0.00000 182 3.0482 0.00000 183 3.1473 0.00000 184 3.2359 0.00000 185 3.2404 0.00000 186 3.5263 0.00000 187 3.6239 0.00000 188 3.6487 0.00000 189 3.7114 0.00000 190 3.7444 0.00000 191 3.8189 0.00000 192 3.8517 0.00000 193 4.0111 0.00000 194 4.0823 0.00000 195 4.1279 0.00000 196 4.2187 0.00000 197 4.2349 0.00000 198 4.2975 0.00000 199 4.3416 0.00000 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because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289674 Edisp (eV): -5.05202 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78358.55769 77983.02409-84693.51571 -110.74741 682.56546 152.73689 Hartree 82988.66475 83103.07295-77166.07938 -85.25196 383.90375 151.01957 E(xc) -1467.32497 -1470.42884 -1471.89599 -0.28939 1.66865 0.14650 Local ************************157513.65444 197.37519 -1004.52074 -316.30335 n-local -843.25637 -842.70936 -849.49236 0.61112 2.71982 -0.34040 augment 201.97552 214.39324 218.62814 -0.17502 -4.00717 0.91342 Kinetic 5992.15357 6167.32820 6236.51625 -2.22365 -59.32810 12.43019 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.44883 -6.82130 -6.05132 -0.00053 0.24837 0.01878 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-.360E-02 -.696E+02 0.133E+02 -.223E+03 0.765E+02 -.155E+02 0.227E+03 -.696E+01 0.209E+01 -.376E+01 0.520E-03 0.780E-04 -.216E-02 -.334E+02 0.475E+01 -.158E+02 0.397E+02 -.568E+01 0.111E+02 -.612E+01 0.868E+00 0.456E+01 -.227E-03 0.346E-03 -.328E-02 -.696E+02 0.133E+02 -.223E+03 0.765E+02 -.155E+02 0.227E+03 -.696E+01 0.209E+01 -.376E+01 0.519E-03 0.385E-05 -.216E-02 -.334E+02 0.475E+01 -.158E+02 0.397E+02 -.568E+01 0.111E+02 -.612E+01 0.868E+00 0.456E+01 -.161E-03 -.251E-03 -.564E-02 ----------------------------------------------------------------------------------------------- -.297E+02 0.840E+02 0.544E+02 -.291E-12 -.417E-13 0.554E-11 0.297E+02 -.840E+02 -.533E+02 0.386E-02 -.573E-02 -.111E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.10640 -0.06536 15.20415 0.062155 -0.136205 -0.149986 3.49883 4.88493 15.20415 0.062155 -0.136205 -0.149986 6.79608 9.10036 21.07804 -0.047612 -0.144507 0.201401 3.19085 4.15007 21.07804 -0.047612 -0.144507 0.201401 3.18883 8.09367 18.55130 -0.044577 0.397950 -0.038383 3.91122 1.79929 12.49577 0.187750 -0.066156 -0.272939 6.79406 3.14337 18.55130 -0.044577 0.397950 -0.038383 0.30599 6.74959 12.49577 0.187750 -0.066156 -0.272939 0.81287 2.27443 18.71192 -0.266973 0.070238 -0.204527 6.53888 7.83518 12.26604 0.013054 -0.075215 0.084515 4.41811 7.22473 18.71192 -0.266973 0.070238 -0.204527 2.93364 2.88488 12.26604 0.013054 -0.075215 0.084515 3.08038 8.90593 19.84619 0.102136 0.022674 -0.034799 3.94608 0.81833 11.42527 -0.040709 0.074094 0.179751 6.68562 3.95564 19.84619 0.102136 0.022674 -0.034799 0.34085 5.76863 11.42527 -0.040709 0.074094 0.179751 3.33939 8.95540 17.37605 -0.028468 -0.414984 0.609771 3.55541 1.10514 13.83911 0.170812 0.081034 0.068368 6.94463 4.00511 17.37605 -0.028468 -0.414984 0.609771 -0.04982 6.05543 13.83911 0.170812 0.081034 0.068368 1.98073 7.22855 18.51323 0.225523 -0.106553 0.061672 5.28108 2.41238 12.71917 -0.169008 -0.091952 -0.067903 5.58596 2.27826 18.51323 0.225523 -0.106553 0.061672 1.67585 7.36267 12.71917 -0.169008 -0.091952 -0.067903 1.47566 0.85054 16.35015 -0.129610 -0.126540 0.054975 5.41760 9.04681 14.28112 -0.132394 -0.070328 0.021483 5.08089 5.80084 16.35015 -0.129610 -0.126540 0.054975 1.81236 4.09651 14.28112 -0.132394 -0.070328 0.021483 2.33971 4.93569 16.97427 0.051116 -0.035684 0.165081 4.89505 4.82257 13.78685 -0.377298 0.010529 0.039415 5.94494 -0.01461 16.97427 0.051116 -0.035684 0.165081 1.28981 9.77287 13.78685 -0.377298 0.010529 0.039415 0.49700 7.81649 15.77676 0.300237 0.302194 0.125019 6.66352 1.96769 14.81275 -0.008962 -0.098969 -0.265490 4.10223 2.86620 15.77676 0.300237 0.302194 0.125019 3.05828 6.91798 14.81275 -0.008962 -0.098969 -0.265490 1.06572 0.50768 20.49393 -0.383974 -0.026020 0.294551 1.05130 8.05482 22.27435 0.404811 -0.475912 0.324131 4.67095 5.45797 20.49393 -0.383974 -0.026020 0.294551 4.65653 3.10452 22.27435 0.404811 -0.475912 0.324131 1.52604 5.25653 20.74668 -0.211180 0.105072 -0.259090 1.96940 2.58294 21.99825 0.115588 0.027980 -0.038823 5.13128 0.30624 20.74668 -0.211180 0.105072 -0.259090 5.57463 7.53324 21.99825 0.115588 0.027980 -0.038823 3.13492 5.32575 23.06088 -0.006901 -0.018193 -0.078825 3.25310 2.94193 19.48474 -0.030407 0.101234 0.046349 6.74016 0.37546 23.06088 -0.006901 -0.018193 -0.078825 6.85834 7.89223 19.48474 -0.030407 0.101234 0.046349 1.27552 1.29789 17.19720 0.052309 -0.024374 -0.114017 5.71966 8.59573 13.42409 0.086768 -0.032375 -0.005116 4.88076 6.24819 17.19720 0.052309 -0.024374 -0.114017 2.11443 3.64544 13.42409 0.086768 -0.032375 -0.005116 2.21224 0.22765 16.52415 -0.032338 0.077484 0.052140 4.67219 9.67388 14.04782 0.138908 0.135201 -0.007664 5.81747 5.17794 16.52415 -0.032338 0.077484 0.052140 1.06696 4.72358 14.04782 0.138908 0.135201 -0.007664 1.48196 4.46020 16.92358 0.002208 0.105583 -0.139326 5.72657 5.37227 13.77969 0.236738 0.112217 -0.022277 5.08719 9.41050 16.92358 0.002208 0.105583 -0.139326 2.12133 0.42197 13.77969 0.236738 0.112217 -0.022277 2.12388 5.82075 17.34145 -0.057230 -0.041787 -0.074218 5.04752 4.06294 13.17397 -0.054095 -0.174661 -0.058717 5.72911 0.87046 17.34145 -0.057230 -0.041787 -0.074218 1.44228 9.01324 13.17397 -0.054095 -0.174661 -0.058717 1.46428 7.70853 15.57564 -0.234926 0.075725 0.081316 6.15134 2.06227 13.90660 0.042101 0.067520 0.197266 5.06952 2.75824 15.57564 -0.234926 0.075725 0.081316 2.54610 7.01257 13.90660 0.042101 0.067520 0.197266 0.10386 7.17995 15.11036 -0.076587 -0.222476 -0.138810 0.30532 2.43949 14.67508 -0.153075 0.072998 0.045866 3.70910 2.22965 15.11036 -0.076587 -0.222476 -0.138810 3.91056 7.38978 14.67508 -0.153075 0.072998 0.045866 0.83356 1.15997 19.73820 0.088876 0.056386 -0.049137 0.74731 7.16366 22.56046 -0.080239 0.265321 -0.211519 4.43879 6.11026 19.73820 0.088876 0.056386 -0.049137 4.35255 2.21337 22.56046 -0.080239 0.265321 -0.211519 1.81827 9.84183 20.14130 0.382618 -0.143390 -0.084689 2.03132 7.97443 22.27318 -0.281959 0.180942 -0.332523 5.42351 4.89153 20.14130 0.382618 -0.143390 -0.084689 5.63656 3.02413 22.27318 -0.281959 0.180942 -0.332523 0.72090 4.74244 20.36463 0.193992 0.108105 0.012132 1.10561 2.80985 22.38318 -0.083187 0.088746 0.117047 4.32614 -0.20786 20.36463 0.193992 0.108105 0.012132 4.71085 7.76015 22.38318 -0.083187 0.088746 0.117047 1.63010 6.02920 20.14097 0.020574 -0.053840 -0.104955 1.76344 1.77623 21.43302 -0.012445 0.019965 -0.065606 5.23534 1.07891 20.14097 0.020574 -0.053840 -0.104955 5.36867 6.72652 21.43302 -0.012445 0.019965 -0.065606 2.39664 5.01374 23.62449 0.103215 0.054720 0.000356 2.43586 2.82050 18.93853 -0.046401 0.050794 0.069433 6.00187 0.06344 23.62449 0.103215 0.054720 0.000356 6.04109 7.77079 18.93853 -0.046401 0.050794 0.069433 0.34796 0.11467 23.53322 -0.114025 -0.035083 0.004744 0.43667 7.78281 18.89271 0.123086 -0.049506 -0.037447 3.95319 5.06497 23.53322 -0.114025 -0.035083 0.004744 4.04190 2.83252 18.89271 0.123086 -0.049506 -0.037447 ----------------------------------------------------------------------------------- total drift: 0.005908 -0.000018 0.008195 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -502.9642046749 eV energy without entropy= -502.9274821230 energy(sigma->0) = -502.94584340 d Force = 0.4195113E-01[-0.200E-01, 0.104E+00] d Energy = 0.4524936E-01-0.330E-02 d Force = 0.9011749E+02[ 0.928E+02, 0.875E+02] d Ewald = 0.9014379E+02-0.263E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.6581652E-02 (-0.3132775E+01) number of electron 319.9999974 magnetization augmentation part 24.2457939 magnetization free energy = -0.497918751320E+03 energy without entropy= -0.497886269625E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.7410056E-01 (-0.6081468E-01) number of electron 319.9999972 magnetization augmentation part 24.1154905 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2554 0.2554 free energy = -0.497992851879E+03 energy without entropy= -0.497931173507E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.3550502E-03 (-0.1110311E-01) number of electron 319.9999974 magnetization augmentation part 24.2801160 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4976 0.8681 0.1272 free energy = -0.497992496829E+03 energy without entropy= -0.497973959682E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.2148881E-02 (-0.2091715E-01) number of electron 319.9999974 magnetization augmentation part 24.2754945 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4467 0.9585 0.1393 0.2423 free energy = -0.497994645710E+03 energy without entropy= -0.497976961908E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.1657898E-01 (-0.8367655E-02) number of electron 319.9999974 magnetization augmentation part 24.2713407 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7809 1.8967 0.8695 0.1311 0.2265 free energy = -0.497978066729E+03 energy without entropy= -0.497958235641E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1071486E-01 (-0.1425855E-02) number of electron 319.9999974 magnetization augmentation part 24.2516637 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8578 2.1578 0.9536 0.8216 0.1310 0.2249 free energy = -0.497967351874E+03 energy without entropy= -0.497936627925E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1094712E-02 (-0.3637060E-03) number of electron 319.9999974 magnetization augmentation part 24.2155513 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8110 2.2618 0.8440 0.7048 0.7048 0.1311 0.2196 free energy = -0.497968446586E+03 energy without entropy= -0.497923878677E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.7112379E-03 (-0.1077562E-02) number of electron 319.9999974 magnetization augmentation part 24.2507444 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8575 2.2834 1.0389 1.0389 0.6456 0.6456 0.1311 0.2186 free energy = -0.497967735348E+03 energy without entropy= -0.497936166636E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.3476632E-03 (-0.1132236E-02) number of electron 319.9999974 magnetization augmentation part 24.2385134 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9080 2.3108 1.2515 1.2515 0.9183 0.7649 0.1311 0.2177 0.4180 free energy = -0.497967387685E+03 energy without entropy= -0.497930854726E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1467073E-03 (-0.6754001E-03) number of electron 319.9999974 magnetization augmentation part 24.2369413 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9660 2.4523 1.4373 1.4373 0.9746 0.9746 0.6089 0.4598 0.1311 0.2178 free energy = -0.497967240978E+03 energy without entropy= -0.497929879916E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5078411E-04 (-0.5017205E-03) number of electron 319.9999974 magnetization augmentation part 24.2367298 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9744 2.5652 1.5328 1.5328 1.0833 0.7769 0.7769 0.7226 0.1311 0.2177 0.4050 free energy = -0.497967291762E+03 energy without entropy= -0.497929798522E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.2224369E-03 (-0.8963603E-04) number of electron 319.9999974 magnetization augmentation part 24.2414444 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9439 2.5645 1.4839 1.4839 1.0043 1.0043 0.1311 0.2177 0.7837 0.7120 0.5863 0.4108 free energy = -0.497967069325E+03 energy without entropy= -0.497931261291E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.4162397E-05 (-0.3886170E-05) number of electron 319.9999974 magnetization augmentation part 24.2414444 magnetization free energy = -0.497967073487E+03 energy without entropy= -0.497931479147E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4253 2 -41.4253 3 -44.7724 4 -44.7724 5 -99.7451 6 -96.1476 7 -99.7451 8 -96.1475 9 -79.6068 10 -75.8699 11 -79.6068 12 -75.8704 13 -79.5777 14 -75.5607 15 -79.5777 16 -75.5598 17 -79.0952 18 -76.2411 19 -79.0952 20 -76.2412 21 -79.3727 22 -76.1392 23 -79.3727 24 -76.1385 25 -78.2584 26 -77.0392 27 -78.2584 28 -77.0391 29 -78.5068 30 -76.4441 31 -78.5068 32 -76.4440 33 -77.2834 34 -77.4002 35 -77.2834 36 -77.4003 37 -80.4183 38 -81.5792 39 -80.4183 40 -81.5792 41 -80.3793 42 -81.0290 43 -80.3793 44 -81.0290 45 -81.5933 46 -79.8779 47 -81.5933 48 -79.8779 49 -42.1929 50 -39.8128 51 -42.1929 52 -39.8128 53 -41.9698 54 -40.2619 55 -41.9698 56 -40.2619 57 -42.1618 58 -39.6087 59 -42.1618 60 -39.6087 61 -42.2219 62 -39.8149 63 -42.2219 64 -39.8149 65 -40.8752 66 -39.7726 67 -40.8753 68 -39.7725 69 -40.3466 70 -41.1315 71 -40.3467 72 -41.1314 73 -43.1865 74 -45.1266 75 -43.1865 76 -45.1266 77 -43.3921 78 -45.2098 79 -43.3921 80 -45.2098 81 -43.0784 82 -45.0556 83 -43.0784 84 -45.0556 85 -43.9544 86 -43.9601 87 -43.9544 88 -43.9601 89 -45.3594 90 -43.2215 91 -45.3594 92 -43.2214 93 -45.2360 94 -43.0419 95 -45.2360 96 -43.0419 E-fermi : -1.9971 XC(G=0): -4.3881 alpha+bet : -3.1374 Fermi energy: -1.9970765705 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0822 2.00000 2 -28.0661 2.00000 3 -26.3132 2.00000 4 -26.2649 2.00000 5 -26.1333 2.00000 6 -26.0919 2.00000 7 -25.6969 2.00000 8 -25.6895 2.00000 9 -25.1080 2.00000 10 -24.9961 2.00000 11 -24.9192 2.00000 12 -24.9007 2.00000 13 -24.5523 2.00000 14 -24.5357 2.00000 15 -24.5091 2.00000 16 -24.4979 2.00000 17 -24.0291 2.00000 18 -24.0285 2.00000 19 -23.9416 2.00000 20 -23.8975 2.00000 21 -23.7897 2.00000 22 -23.6922 2.00000 23 -23.2135 2.00000 24 -23.1716 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2.00000 75 -9.9933 2.00000 76 -9.8259 2.00000 77 -9.8183 2.00000 78 -9.7630 2.00000 79 -9.6024 2.00000 80 -9.5616 2.00000 81 -9.5408 2.00000 82 -9.4829 2.00000 83 -9.4092 2.00000 84 -9.3513 2.00000 85 -9.0706 2.00000 86 -8.7019 2.00000 87 -8.6272 2.00000 88 -8.6051 2.00000 89 -8.6005 2.00000 90 -8.5050 2.00000 91 -8.3803 2.00000 92 -8.2833 2.00000 93 -8.2654 2.00000 94 -8.1502 2.00000 95 -8.1027 2.00000 96 -8.0981 2.00000 97 -8.0688 2.00000 98 -7.9528 2.00000 99 -7.9072 2.00000 100 -7.8835 2.00000 101 -7.8092 2.00000 102 -7.8015 2.00000 103 -7.7621 2.00000 104 -7.7280 2.00000 105 -7.7196 2.00000 106 -7.6548 2.00000 107 -7.5810 2.00000 108 -7.4831 2.00000 109 -7.4765 2.00000 110 -7.3963 2.00000 111 -7.3921 2.00000 112 -7.2782 2.00000 113 -7.2543 2.00000 114 -7.0958 2.00000 115 -7.0564 2.00000 116 -6.9510 2.00000 117 -6.9152 2.00000 118 -6.7745 2.00000 119 -6.7005 2.00000 120 -6.6713 2.00000 121 -6.6345 2.00000 122 -6.6197 2.00000 123 -6.4893 2.00000 124 -6.4544 2.00000 125 -6.3196 2.00000 126 -6.0800 2.00000 127 -5.8704 2.00000 128 -5.8538 2.00000 129 -5.7453 2.00000 130 -5.7221 2.00000 131 -5.6620 2.00000 132 -5.6365 2.00000 133 -5.4396 2.00000 134 -5.3501 2.00000 135 -5.2226 2.00000 136 -5.2074 2.00000 137 -4.8715 2.00000 138 -4.8530 2.00000 139 -4.7557 2.00000 140 -4.5541 2.00000 141 -4.5523 2.00000 142 -4.4320 2.00000 143 -4.3922 2.00000 144 -4.3633 2.00000 145 -4.2389 2.00000 146 -4.1212 2.00000 147 -4.0182 2.00000 148 -3.9317 2.00000 149 -3.8941 2.00000 150 -3.8889 2.00000 151 -3.8062 2.00000 152 -3.7983 2.00000 153 -3.3797 2.00000 154 -3.3228 2.00000 155 -2.5412 2.00000 156 -2.4646 2.00000 157 -2.3564 2.00000 158 -2.2526 2.00000 159 -2.1963 2.00000 160 -2.0521 1.88009 161 -2.0194 1.47131 162 -1.0738 0.00000 163 -0.7617 0.00000 164 -0.2259 0.00000 165 0.5090 0.00000 166 0.7318 0.00000 167 0.7683 0.00000 168 1.1250 0.00000 169 1.3873 0.00000 170 1.5348 0.00000 171 1.7471 0.00000 172 1.9189 0.00000 173 2.1762 0.00000 174 2.1812 0.00000 175 2.3818 0.00000 176 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0.903E+02 0.561E+02 0.348E-12 0.287E-12 0.124E-11 0.269E+02 -.903E+02 -.564E+02 -.249E-03 0.279E-03 0.345E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.10761 -0.06539 15.20325 0.054284 -0.149373 -0.138089 3.49763 4.88491 15.20325 0.054284 -0.149373 -0.138089 6.79622 9.10448 21.08267 -0.056377 -0.139331 0.196563 3.19098 4.15418 21.08267 -0.056377 -0.139331 0.196563 3.18587 8.09298 18.55773 -0.052927 0.189759 0.089655 3.90847 1.79734 12.49795 -0.055322 -0.042975 -0.327584 6.79110 3.14268 18.55773 -0.052927 0.189759 0.089655 0.30324 6.74764 12.49795 -0.055322 -0.042975 -0.327584 0.81222 2.27579 18.70918 -0.244417 0.077186 -0.211246 6.53241 7.83464 12.26957 0.086018 -0.155124 0.102540 4.41745 7.22608 18.70918 -0.244417 0.077186 -0.211246 2.92718 2.88434 12.26957 0.086018 -0.155124 0.102540 3.07916 8.89175 19.86011 0.070621 0.101578 0.005478 3.94009 0.81874 11.42487 -0.034834 0.085865 0.219240 6.68439 3.94146 19.86011 0.070621 0.101578 0.005478 0.33485 5.76903 11.42487 -0.034834 0.085865 0.219240 3.32998 8.96216 17.39117 -0.044544 -0.342891 0.506681 3.55003 1.10244 13.84160 0.168672 0.071292 0.057641 6.93522 4.01187 17.39117 -0.044544 -0.342891 0.506681 -0.05520 6.05273 13.84160 0.168672 0.071292 0.057641 1.98114 7.21939 18.52219 0.240368 -0.042843 0.029758 5.27264 2.41088 12.72182 -0.017835 -0.042748 -0.044729 5.58637 2.26910 18.52219 0.240368 -0.042843 0.029758 1.66740 7.36117 12.72182 -0.017835 -0.042748 -0.044729 1.47440 0.85889 16.34971 -0.138527 -0.148835 0.026285 5.41546 9.04474 14.28435 -0.082890 -0.124906 0.008777 5.07964 5.80919 16.34971 -0.138527 -0.148835 0.026285 1.81022 4.09445 14.28435 -0.082890 -0.124906 0.008777 2.33315 4.93561 16.96887 0.048405 -0.074266 0.166824 4.88506 4.82058 13.78538 -0.109584 0.032384 -0.083169 5.93839 -0.01468 16.96887 0.048405 -0.074266 0.166824 1.27983 9.77087 13.78538 -0.109584 0.032384 -0.083169 0.51459 7.81847 15.77427 0.218717 0.191366 0.021873 6.66905 1.96706 14.80833 -0.016387 -0.074787 -0.297838 4.11983 2.86817 15.77427 0.218717 0.191366 0.021873 3.06381 6.91735 14.80833 -0.016387 -0.074787 -0.297838 1.06458 0.51080 20.49564 -0.169671 -0.170360 0.221716 1.05674 8.05937 22.29756 0.348337 -0.411821 0.227965 4.66981 5.46109 20.49564 -0.169671 -0.170360 0.221716 4.66198 3.10907 22.29756 0.348337 -0.411821 0.227965 1.52798 5.26409 20.73667 -0.221553 -0.006734 -0.162669 1.96762 2.58894 21.99831 0.066652 0.047736 -0.008234 5.13321 0.31380 20.73667 -0.221553 -0.006734 -0.162669 5.57286 7.53924 21.99831 0.066652 0.047736 -0.008234 3.13350 5.33304 23.06106 0.000073 -0.077187 -0.017846 3.25282 2.95157 19.48421 0.054670 0.091089 0.011017 6.73874 0.38275 23.06106 0.000073 -0.077187 -0.017846 6.85806 7.90186 19.48421 0.054670 0.091089 0.011017 1.27313 1.30193 17.19784 0.031902 0.005385 -0.080631 5.72111 8.59375 13.42652 0.079697 -0.033926 0.009963 4.87836 6.25222 17.19784 0.031902 0.005385 -0.080631 2.11587 3.64346 13.42652 0.079697 -0.033926 0.009963 2.20140 0.22731 16.52827 -0.001170 0.060923 0.042226 4.66876 9.66695 14.05001 0.102024 0.178474 -0.016994 5.80664 5.17761 16.52827 -0.001170 0.060923 0.042226 1.06353 4.71666 14.05001 0.102024 0.178474 -0.016994 1.47322 4.46373 16.92044 0.023667 0.112697 -0.146725 5.72408 5.37085 13.77746 0.053025 -0.000770 -0.015922 5.07846 9.41402 16.92044 0.023667 0.112697 -0.146725 2.11884 0.42056 13.77746 0.053025 -0.000770 -0.015922 2.12332 5.81867 17.34249 -0.065367 -0.009646 -0.066258 5.04251 4.05342 13.17666 -0.089283 -0.056351 0.033753 5.72856 0.86838 17.34249 -0.065367 -0.009646 -0.066258 1.43728 9.00372 13.17666 -0.089283 -0.056351 0.033753 1.47927 7.70983 15.55740 -0.259220 0.079758 0.098076 6.16001 2.06017 13.90014 0.046052 0.064269 0.228172 5.08451 2.75954 15.55740 -0.259220 0.079758 0.098076 2.55477 7.01047 13.90014 0.046052 0.064269 0.228172 0.10974 7.17602 15.11390 -0.004662 -0.116027 -0.041931 0.31242 2.43787 14.67469 -0.160200 0.067070 0.036829 3.71497 2.22573 15.11390 -0.004662 -0.116027 -0.041931 3.91766 7.38817 14.67469 -0.160200 0.067070 0.036829 0.83955 1.16028 19.73645 0.057740 0.076497 -0.054693 0.75877 7.15666 22.54793 -0.094309 0.221728 -0.173607 4.44478 6.11057 19.73645 0.057740 0.076497 -0.054693 4.36400 2.20637 22.54793 -0.094309 0.221728 -0.173607 1.82233 9.83919 20.14517 0.225604 -0.035946 0.000041 2.03443 7.97358 22.25471 -0.237334 0.179843 -0.314671 5.42757 4.88889 20.14517 0.225604 -0.035946 0.000041 5.63967 3.02328 22.25471 -0.237334 0.179843 -0.314671 0.72272 4.74141 20.36937 0.197713 0.127118 0.000630 1.10339 2.80922 22.39004 -0.012982 0.063722 0.080454 4.32795 -0.20889 20.36937 0.197713 0.127118 0.000630 4.70863 7.75951 22.39004 -0.012982 0.063722 0.080454 1.63213 6.02285 20.11672 0.037862 0.036802 -0.179509 1.76541 1.78088 21.43375 -0.028742 0.027228 -0.063610 5.23737 1.07255 20.11672 0.037862 0.036802 -0.179509 5.37065 6.73117 21.43375 -0.028742 0.027228 -0.063610 2.39731 5.01430 23.62525 0.109903 0.078784 -0.031909 2.43945 2.82957 18.93354 -0.069277 0.051985 0.069972 6.00254 0.06400 23.62525 0.109903 0.078784 -0.031909 6.04469 7.77986 18.93354 -0.069277 0.051985 0.069972 0.34512 0.10880 23.53040 -0.122594 -0.012479 -0.023501 0.44038 7.78806 18.89490 0.068002 -0.051209 0.009237 3.95036 5.05910 23.53040 -0.122594 -0.012479 -0.023501 4.04562 2.83776 18.89490 0.068002 -0.051209 0.009237 ----------------------------------------------------------------------------------- total drift: 0.004074 0.004364 -0.001538 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.0201359008 eV energy without entropy= -502.9845415605 energy(sigma->0) = -503.00233873 d Force = 0.5604130E-01[ 0.425E-01, 0.696E-01] d Energy = 0.5593123E-01 0.110E-03 d Force = 0.3724419E+02[ 0.379E+02, 0.366E+02] d Ewald = 0.3724421E+02-0.211E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.055931 1 .order -0.056041 -0.069626 -0.042457 (g-gl).g = 0.298E+00 g.g = 0.365E+00 gl.gl = 0.361E+00 g(Force) = 0.365E+00 g(Stress)= 0.000E+00 ortho =-0.518E-01 gamma = 0.82467 trial = 0.21602 opt step = 0.55360 (harmonic = 0.55360) maximal distance =0.05947536 next E = -503.053420 (d E = -0.08922) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8862109E-01 (-0.7638792E+01) number of electron 319.9999977 magnetization augmentation part 24.2248394 magnetization free energy = -0.497878448239E+03 energy without entropy= -0.497846445857E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1425581E+00 (-0.1477107E+00) number of electron 319.9999976 magnetization augmentation part 24.1412427 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5822 0.5822 free energy = -0.498021006291E+03 energy without entropy= -0.497962403511E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.3310543E-01 (-0.1161699E-01) number of electron 319.9999977 magnetization augmentation part 24.2787764 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5895 0.9038 0.2751 free energy = -0.498054111720E+03 energy without entropy= -0.498034843062E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1265027E-01 (-0.2526396E-01) number of electron 319.9999977 magnetization augmentation part 24.2581102 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5370 0.9738 0.3185 0.3185 free energy = -0.498041461448E+03 energy without entropy= -0.498023844520E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1929734E-01 (-0.1433534E-01) number of electron 319.9999977 magnetization augmentation part 24.2533946 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7933 1.7675 0.8221 0.3673 0.2162 free energy = -0.498022164110E+03 energy without entropy= -0.498003750475E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2376980E-01 (-0.5015193E-02) number of electron 319.9999977 magnetization augmentation part 24.2270614 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8961 2.1724 0.9017 0.8154 0.3841 0.2071 free energy = -0.497998394310E+03 energy without entropy= -0.497966514257E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.7390322E-02 (-0.3975616E-02) number of electron 319.9999977 magnetization augmentation part 24.1644577 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8139 2.2471 0.9154 0.6017 0.6017 0.3148 0.2026 free energy = -0.498005784632E+03 energy without entropy= -0.497955101406E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2488092E-02 (-0.8464075E-02) number of electron 319.9999977 magnetization augmentation part 24.2515217 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8443 2.2373 1.0009 1.0009 0.5921 0.5921 0.2866 0.2001 free energy = -0.498003296540E+03 energy without entropy= -0.497982037710E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1846081E-02 (-0.1556837E-03) number of electron 319.9999977 magnetization augmentation part 24.2490008 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9210 2.3777 1.2855 1.2855 0.6681 0.6681 0.5906 0.2919 0.2004 free energy = -0.498001450459E+03 energy without entropy= -0.497978835601E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3578427E-02 (-0.2067699E-03) number of electron 319.9999977 magnetization augmentation part 24.2270889 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0014 2.5703 1.8462 1.2422 0.8007 0.8007 0.6291 0.6291 0.2933 0.2004 free energy = -0.497997872032E+03 energy without entropy= -0.497964207755E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2190707E-03 (-0.1089409E-03) number of electron 319.9999977 magnetization augmentation part 24.2178963 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9952 2.6151 1.5308 1.5308 0.9448 0.7475 0.7475 0.6712 0.6712 0.2004 0.2926 free energy = -0.497998091102E+03 energy without entropy= -0.497960510159E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.1647198E-03 (-0.1069034E-03) number of electron 319.9999977 magnetization augmentation part 24.2294793 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0734 2.7071 1.9511 1.4884 1.4884 0.9217 0.8478 0.6663 0.6663 0.5773 0.2004 0.2926 free energy = -0.497997926382E+03 energy without entropy= -0.497964978554E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.4743106E-05 (-0.5349851E-05) number of electron 319.9999977 magnetization augmentation part 24.2294793 magnetization free energy = -0.497997931126E+03 energy without entropy= -0.497964579010E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4243 2 -41.4243 3 -44.8097 4 -44.8097 5 -99.7837 6 -96.1486 7 -99.7838 8 -96.1475 9 -79.6098 10 -75.8335 11 -79.6097 12 -75.8365 13 -79.6240 14 -75.5526 15 -79.6241 16 -75.5479 17 -79.1809 18 -76.2431 19 -79.1809 20 -76.2426 21 -79.3988 22 -76.1807 23 -79.3988 24 -76.1776 25 -78.2781 26 -77.0412 27 -78.2780 28 -77.0414 29 -78.5398 30 -76.3991 31 -78.5398 32 -76.3987 33 -77.2523 34 -77.4334 35 -77.2525 36 -77.4330 37 -80.4304 38 -81.5790 39 -80.4304 40 -81.5790 41 -80.3920 42 -81.0476 43 -80.3920 44 -81.0476 45 -81.6124 46 -79.9044 47 -81.6124 48 -79.9043 49 -42.2225 50 -39.7707 51 -42.2224 52 -39.7714 53 -42.0080 54 -40.3039 55 -42.0079 56 -40.3038 57 -42.2015 58 -39.4751 59 -42.2015 60 -39.4753 61 -42.2589 62 -39.7208 63 -42.2590 64 -39.7202 65 -40.8232 66 -39.8160 67 -40.8236 68 -39.8152 69 -40.2606 70 -41.1465 71 -40.2611 72 -41.1461 73 -43.2084 74 -45.1107 75 -43.2084 76 -45.1107 77 -43.3220 78 -45.1702 79 -43.3220 80 -45.1702 81 -43.1235 82 -45.0404 83 -43.1235 84 -45.0404 85 -43.9620 86 -43.9807 87 -43.9620 88 -43.9807 89 -45.3587 90 -43.2587 91 -45.3587 92 -43.2586 93 -45.2245 94 -43.0323 95 -45.2245 96 -43.0324 E-fermi : -1.9896 XC(G=0): -4.3912 alpha+bet : -3.1374 Fermi energy: -1.9896046501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1323 2.00000 2 -28.1165 2.00000 3 -26.3174 2.00000 4 -26.2701 2.00000 5 -26.1288 2.00000 6 -26.0881 2.00000 7 -25.6969 2.00000 8 -25.6906 2.00000 9 -25.1066 2.00000 10 -25.0034 2.00000 11 -24.9192 2.00000 12 -24.9090 2.00000 13 -24.5542 2.00000 14 -24.5377 2.00000 15 -24.5297 2.00000 16 -24.5150 2.00000 17 -24.1008 2.00000 18 -24.0650 2.00000 19 -23.9602 2.00000 20 -23.9554 2.00000 21 -23.8231 2.00000 22 -23.7247 2.00000 23 -23.2486 2.00000 24 -23.2083 2.00000 25 -23.0232 2.00000 26 -23.0060 2.00000 27 -22.0740 2.00000 28 -22.0495 2.00000 29 -21.7607 2.00000 30 -21.7510 2.00000 31 -21.6175 2.00000 32 -21.5475 2.00000 33 -21.1405 2.00000 34 -21.0045 2.00000 35 -20.4650 2.00000 36 -20.4183 2.00000 37 -20.3395 2.00000 38 -20.3209 2.00000 39 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2.00000 90 -8.5142 2.00000 91 -8.4196 2.00000 92 -8.3117 2.00000 93 -8.3040 2.00000 94 -8.1631 2.00000 95 -8.1264 2.00000 96 -8.1216 2.00000 97 -8.0951 2.00000 98 -7.9713 2.00000 99 -7.9256 2.00000 100 -7.9250 2.00000 101 -7.8310 2.00000 102 -7.8245 2.00000 103 -7.7907 2.00000 104 -7.7558 2.00000 105 -7.7445 2.00000 106 -7.6727 2.00000 107 -7.6037 2.00000 108 -7.5026 2.00000 109 -7.4962 2.00000 110 -7.4408 2.00000 111 -7.4314 2.00000 112 -7.3123 2.00000 113 -7.2623 2.00000 114 -7.1114 2.00000 115 -7.0737 2.00000 116 -6.9453 2.00000 117 -6.9331 2.00000 118 -6.7863 2.00000 119 -6.7004 2.00000 120 -6.6658 2.00000 121 -6.6356 2.00000 122 -6.6169 2.00000 123 -6.4805 2.00000 124 -6.4574 2.00000 125 -6.3354 2.00000 126 -6.0897 2.00000 127 -5.8849 2.00000 128 -5.8712 2.00000 129 -5.7923 2.00000 130 -5.7658 2.00000 131 -5.7185 2.00000 132 -5.6960 2.00000 133 -5.4621 2.00000 134 -5.3687 2.00000 135 -5.2431 2.00000 136 -5.2347 2.00000 137 -4.8834 2.00000 138 -4.8579 2.00000 139 -4.7435 2.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.47555 -6.79001 -6.04125 -0.00742 0.26689 0.01296 ------------------------------------------------------------------------------------- Total -2.54812 -4.24736 -5.73004 -0.38543 1.77557 1.12542 in kB -2.19954 -3.66633 -4.94618 -0.33271 1.53268 0.97147 external pressure = -3.60 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 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-0.116240 3.49574 4.88487 15.20184 0.040145 -0.169565 -0.116240 6.79642 9.11091 21.08990 -0.076045 -0.125956 0.183253 3.19119 4.16062 21.08990 -0.076045 -0.125956 0.183253 3.18125 8.09189 18.56779 -0.060130 -0.137915 0.292519 3.90418 1.79429 12.50135 -0.445285 -0.017417 -0.422073 6.78648 3.14160 18.56779 -0.060130 -0.137915 0.292519 0.29894 6.74459 12.50135 -0.445285 -0.017417 -0.422073 0.81119 2.27790 18.70490 -0.214830 0.092937 -0.222500 6.52231 7.83379 12.27507 0.198987 -0.278015 0.130873 4.41643 7.22820 18.70490 -0.214830 0.092937 -0.222500 2.91707 2.88349 12.27507 0.198987 -0.278015 0.130873 3.07725 8.86959 19.88185 0.024199 0.217838 0.063256 3.93072 0.81937 11.42425 -0.024212 0.109831 0.288527 6.68248 3.91929 19.88185 0.024199 0.217838 0.063256 0.32549 5.76966 11.42425 -0.024212 0.109831 0.288527 3.31527 8.97272 17.41479 -0.072335 -0.230179 0.351464 3.54162 1.09822 13.84550 0.165902 0.056908 0.039043 6.92051 4.02243 17.41479 -0.072335 -0.230179 0.351464 -0.06361 6.04852 13.84550 0.165902 0.056908 0.039043 1.98177 7.20508 18.53619 0.263642 0.061822 -0.026187 5.25945 2.40853 12.72597 0.226432 0.038484 -0.006239 5.58701 2.25478 18.53619 0.263642 0.061822 -0.026187 1.65421 7.35883 12.72597 0.226432 0.038484 -0.006239 1.47244 0.87194 16.34902 -0.139166 -0.192460 -0.013295 5.41211 9.04152 14.28940 -0.005066 -0.208630 -0.009978 5.07767 5.82223 16.34902 -0.139166 -0.192460 -0.013295 1.80688 4.09123 14.28940 -0.005066 -0.208630 -0.009978 2.32291 4.93550 16.96043 0.040279 -0.128139 0.171376 4.86946 4.81745 13.78309 0.293861 0.050842 -0.272489 5.92815 -0.01480 16.96043 0.040279 -0.128139 0.171376 1.26423 9.76775 13.78309 0.293861 0.050842 -0.272489 0.54209 7.82155 15.77039 0.101191 0.014667 -0.139925 6.67769 1.96607 14.80141 -0.028497 -0.036644 -0.352980 4.14732 2.87125 15.77039 0.101191 0.014667 -0.139925 3.07245 6.91636 14.80141 -0.028497 -0.036644 -0.352980 1.06279 0.51568 20.49831 0.150041 -0.383560 0.116581 1.06525 8.06648 22.33383 0.394390 -0.465419 0.100927 4.66803 5.46598 20.49831 0.150041 -0.383560 0.116581 4.67048 3.11618 22.33383 0.394390 -0.465419 0.100927 1.53100 5.27590 20.72104 -0.248000 -0.165410 -0.025401 1.96485 2.59831 21.99842 -0.018081 0.077683 0.045727 5.13623 0.32561 20.72104 -0.248000 -0.165410 -0.025401 5.57009 7.54861 21.99842 -0.018081 0.077683 0.045727 3.13128 5.34444 23.06134 0.021136 -0.182123 0.087920 3.25238 2.96662 19.48340 0.187435 0.072648 -0.044606 6.73652 0.39414 23.06134 0.021136 -0.182123 0.087920 6.85762 7.91692 19.48340 0.187435 0.072648 -0.044606 1.26938 1.30824 17.19885 -0.000384 0.052261 -0.029808 5.72337 8.59066 13.43031 0.068938 -0.037251 0.031292 4.87461 6.25853 17.19885 -0.000384 0.052261 -0.029808 2.11813 3.64036 13.43031 0.068938 -0.037251 0.031292 2.18447 0.22679 16.53471 0.034917 0.043569 0.023271 4.66340 9.65613 14.05343 0.043829 0.245060 -0.032140 5.78971 5.17709 16.53471 0.034917 0.043569 0.023271 1.05816 4.70583 14.05343 0.043829 0.245060 -0.032140 1.45957 4.46923 16.91553 0.058444 0.124134 -0.158483 5.72019 5.36864 13.77398 -0.216231 -0.161764 -0.005245 5.06481 9.41953 16.91553 0.058444 0.124134 -0.158483 2.11495 0.41835 13.77398 -0.216231 -0.161764 -0.005245 2.12246 5.81541 17.34410 -0.075939 0.034382 -0.055396 5.03470 4.03854 13.18087 -0.146351 0.129037 0.171919 5.72770 0.86512 17.34410 -0.075939 0.034382 -0.055396 1.42946 8.98884 13.18087 -0.146351 0.129037 0.171919 1.50270 7.71187 15.52889 -0.315844 0.086965 0.131855 6.17356 2.05689 13.89004 0.056564 0.058280 0.278890 5.10794 2.76157 15.52889 -0.315844 0.086965 0.131855 2.56833 7.00719 13.89004 0.056564 0.058280 0.278890 0.11892 7.16989 15.11942 0.116187 0.053184 0.104829 0.32351 2.43534 14.67407 -0.172300 0.057789 0.022503 3.72416 2.21959 15.11942 0.116187 0.053184 0.104829 3.92875 7.38564 14.67407 -0.172300 0.057789 0.022503 0.84890 1.16077 19.73371 0.010180 0.104994 -0.060838 0.77667 7.14572 22.52836 -0.100828 0.267335 -0.143184 4.45414 6.11106 19.73371 0.010180 0.104994 -0.060838 4.38190 2.19542 22.52836 -0.100828 0.267335 -0.143184 1.82868 9.83506 20.15122 -0.005932 0.122648 0.123051 2.03929 7.97224 22.22584 -0.309391 0.213500 -0.278844 5.43391 4.88477 20.15122 -0.005932 0.122648 0.123051 5.64452 3.02195 22.22584 -0.309391 0.213500 -0.278844 0.72556 4.73979 20.37678 0.215007 0.165392 -0.014119 1.09992 2.80823 22.40077 0.103081 0.024980 0.016526 4.33080 -0.21050 20.37678 0.215007 0.165392 -0.014119 4.70516 7.75853 22.40077 0.103081 0.024980 0.016526 1.63530 6.01292 20.07882 0.061055 0.151437 -0.278593 1.76850 1.78814 21.43488 -0.053868 0.038613 -0.060580 5.24053 1.06262 20.07882 0.061055 0.151437 -0.278593 5.37373 6.73844 21.43488 -0.053868 0.038613 -0.060580 2.39835 5.01518 23.62644 0.123249 0.121418 -0.085694 2.44507 2.84374 18.92573 -0.102585 0.054096 0.071534 6.00359 0.06488 23.62644 0.123249 0.121418 -0.085694 6.05031 7.79403 18.92573 -0.102585 0.054096 0.071534 0.34070 0.09963 23.52600 -0.147443 0.031378 -0.074535 0.44618 7.79626 18.89831 -0.020347 -0.053668 0.082235 3.94593 5.04992 23.52600 -0.147443 0.031378 -0.074535 4.05142 2.84596 18.89831 -0.020347 -0.053668 0.082235 ----------------------------------------------------------------------------------- total drift: 0.002427 0.009449 0.016085 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.0530417331 eV energy without entropy= -503.0196896170 energy(sigma->0) = -503.03636568 d Force = 0.3252947E-01[-0.129E-02, 0.663E-01] d Energy = 0.3290583E-01-0.376E-03 d Force = 0.6080550E+02[ 0.624E+02, 0.592E+02] d Ewald = 0.6080959E+02-0.409E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4570133E-01 (-0.1865830E+01) number of electron 319.9999973 magnetization augmentation part 24.2775449 magnetization free energy = -0.498043627712E+03 energy without entropy= -0.498021765921E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1644297E+00 (-0.4181649E-01) number of electron 319.9999972 magnetization augmentation part 23.9851461 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1610 0.1610 free energy = -0.498208057418E+03 energy without entropy= -0.498154335583E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1246608E+00 (-0.4664824E-01) number of electron 319.9999973 magnetization augmentation part 24.2776841 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5315 0.9475 0.1155 free energy = -0.498083396660E+03 energy without entropy= -0.498062771317E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.6438919E-04 (-0.5340482E-02) number of electron 319.9999973 magnetization augmentation part 24.2762346 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5018 0.9884 0.1174 0.3997 free energy = -0.498083332271E+03 energy without entropy= -0.498064940702E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) : 0.4073946E-03 (-0.1714026E-01) number of electron 319.9999973 magnetization augmentation part 24.2742027 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8328 2.0321 1.0050 0.1168 0.1774 free energy = -0.498082924876E+03 energy without entropy= -0.498063632394E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1301208E-01 (-0.9488603E-03) number of electron 319.9999973 magnetization augmentation part 24.2531669 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9073 2.3322 0.9869 0.9161 0.1168 0.1844 free energy = -0.498069912795E+03 energy without entropy= -0.498037966647E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.3315570E-03 (-0.1608170E-02) number of electron 319.9999973 magnetization augmentation part 24.2405226 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8457 2.3343 0.8349 0.8349 0.7674 0.1168 0.1860 free energy = -0.498070244352E+03 energy without entropy= -0.498032865321E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.4890128E-03 (-0.1263384E-02) number of electron 319.9999973 magnetization augmentation part 24.2493973 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9493 2.3208 1.0862 1.0862 1.0454 0.8036 0.1168 0.1862 free energy = -0.498069755339E+03 energy without entropy= -0.498035686402E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.1176026E-02 (-0.2224148E-02) number of electron 319.9999973 magnetization augmentation part 24.2493818 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9782 2.3416 1.3167 1.3167 1.2021 0.9152 0.1168 0.1864 0.4300 free energy = -0.498070931365E+03 energy without entropy= -0.498037826408E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1346910E-02 (-0.2481400E-03) number of electron 319.9999973 magnetization augmentation part 24.2497522 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0091 2.5047 1.3719 1.2625 1.2625 0.9485 0.9485 0.1168 0.1864 0.4798 free energy = -0.498069584455E+03 energy without entropy= -0.498035555776E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1047643E-03 (-0.1276970E-03) number of electron 319.9999973 magnetization augmentation part 24.2507549 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9875 2.5142 1.4420 1.4420 1.0496 0.8907 0.8907 0.8638 0.1168 0.1864 0.4789 free energy = -0.498069479691E+03 energy without entropy= -0.498035701379E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.1328368E-05 (-0.1256471E-04) number of electron 319.9999973 magnetization augmentation part 24.2507549 magnetization free energy = -0.498069481020E+03 energy without entropy= -0.498035984679E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4213 2 -41.4214 3 -44.8488 4 -44.8488 5 -99.7890 6 -96.1081 7 -99.7890 8 -96.1078 9 -79.6302 10 -75.8383 11 -79.6302 12 -75.8385 13 -79.6273 14 -75.5574 15 -79.6273 16 -75.5573 17 -79.1779 18 -76.1704 19 -79.1779 20 -76.1702 21 -79.4287 22 -76.0906 23 -79.4287 24 -76.0904 25 -78.2810 26 -77.0214 27 -78.2810 28 -77.0214 29 -78.5522 30 -76.3777 31 -78.5522 32 -76.3778 33 -77.2443 34 -77.4251 35 -77.2444 36 -77.4250 37 -80.4471 38 -81.5997 39 -80.4471 40 -81.5997 41 -80.4114 42 -81.0844 43 -80.4114 44 -81.0844 45 -81.6479 46 -79.9333 47 -81.6479 48 -79.9333 49 -42.2220 50 -39.7563 51 -42.2220 52 -39.7569 53 -42.0175 54 -40.2498 55 -42.0175 56 -40.2496 57 -42.2305 58 -39.4734 59 -42.2305 60 -39.4735 61 -42.2632 62 -39.7111 63 -42.2632 64 -39.7104 65 -40.8684 66 -39.8552 67 -40.8685 68 -39.8545 69 -40.2322 70 -41.1480 71 -40.2325 72 -41.1479 73 -43.1722 74 -45.2046 75 -43.1722 76 -45.2046 77 -43.3477 78 -45.2682 79 -43.3477 80 -45.2682 81 -43.2175 82 -45.0796 83 -43.2175 84 -45.0796 85 -43.9059 86 -44.0016 87 -43.9059 88 -44.0016 89 -45.4277 90 -43.2645 91 -45.4277 92 -43.2645 93 -45.2893 94 -43.0785 95 -45.2893 96 -43.0785 E-fermi : -1.9814 XC(G=0): -4.3919 alpha+bet : -3.1374 Fermi energy: -1.9814344756 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1892 2.00000 2 -28.1739 2.00000 3 -26.3848 2.00000 4 -26.3376 2.00000 5 -26.2037 2.00000 6 -26.1622 2.00000 7 -25.7259 2.00000 8 -25.7211 2.00000 9 -25.1189 2.00000 10 -25.0207 2.00000 11 -24.9261 2.00000 12 -24.9233 2.00000 13 -24.5528 2.00000 14 -24.5412 2.00000 15 -24.5379 2.00000 16 -24.5252 2.00000 17 -24.1326 2.00000 18 -24.1036 2.00000 19 -24.0003 2.00000 20 -23.9929 2.00000 21 -23.8513 2.00000 22 -23.7519 2.00000 23 -23.2640 2.00000 24 -23.2265 2.00000 25 -23.0302 2.00000 26 -23.0133 2.00000 27 -22.0933 2.00000 28 -22.0694 2.00000 29 -21.7702 2.00000 30 -21.7602 2.00000 31 -21.5903 2.00000 32 -21.5199 2.00000 33 -21.1183 2.00000 34 -21.0042 2.00000 35 -20.4290 2.00000 36 -20.4203 2.00000 37 -20.3651 2.00000 38 -20.3401 2.00000 39 -20.2215 2.00000 40 -20.0754 2.00000 41 -14.5892 2.00000 42 -14.1410 2.00000 43 -14.0646 2.00000 44 -14.0157 2.00000 45 -13.9317 2.00000 46 -13.9167 2.00000 47 -13.4670 2.00000 48 -13.4465 2.00000 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1289620 Edisp (eV): -5.05595 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78197.69390 77885.02244-84560.00689 -108.82025 675.80011 112.01246 Hartree 82843.81111 82978.62248-77027.92719 -89.15301 373.44399 142.36472 E(xc) -1467.55682 -1470.37458 -1472.01350 -0.29983 1.69308 -0.01281 Local ************************157241.75291 200.93826 -985.79507 -276.55053 n-local -843.43789 -842.24899 -848.83845 0.75140 2.87982 -0.71298 augment 202.36110 214.16637 218.68866 -0.26802 -4.13611 1.58234 Kinetic 5998.03200 6162.81939 6236.56954 -3.84702 -61.80040 22.24792 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.49142 -6.79137 -6.04688 -0.01191 0.27114 0.01077 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4.16172 21.09559 -0.076113 -0.110193 0.164728 3.17839 8.08953 18.57622 -0.026342 -0.053210 0.319007 3.89620 1.79271 12.49707 -0.041553 0.086448 0.117161 6.78363 3.13924 18.57622 -0.026342 -0.053210 0.319007 0.29096 6.74301 12.49707 -0.041553 0.086448 0.117161 0.80780 2.28010 18.69997 -0.038932 -0.041094 -0.110770 6.52059 7.82961 12.27928 -0.004312 -0.072783 0.049983 4.41304 7.23040 18.69997 -0.038932 -0.041094 -0.110770 2.91535 2.87932 12.27928 -0.004312 -0.072783 0.049983 3.07674 8.86282 19.89228 0.001111 0.185585 0.086478 3.92627 0.82115 11.42792 -0.027644 -0.147954 -0.022832 6.68197 3.91252 19.89228 0.001111 0.185585 0.086478 0.32104 5.77144 11.42792 -0.027644 -0.147954 -0.022832 3.30782 8.97422 17.42999 -0.087217 -0.106830 0.208776 3.54019 1.09714 13.84774 0.146140 0.053977 -0.022120 6.91305 4.02393 17.42999 -0.087217 -0.106830 0.208776 -0.06504 6.04744 13.84774 0.146140 0.053977 -0.022120 1.98566 7.19963 18.54199 0.093704 -0.025403 -0.000346 5.25674 2.40803 12.72771 0.054628 -0.011253 -0.094268 5.59090 2.24933 18.54199 0.093704 -0.025403 -0.000346 1.65150 7.35832 12.72771 0.054628 -0.011253 -0.094268 1.46967 0.87505 16.34853 -0.145146 -0.182414 0.012197 5.41057 9.03725 14.29148 -0.043094 -0.160298 -0.017996 5.07490 5.82534 16.34853 -0.145146 -0.182414 0.012197 1.80534 4.08695 14.29148 -0.043094 -0.160298 -0.017996 2.31896 4.93369 16.95906 0.081244 -0.063272 0.189079 4.86662 4.81677 13.77835 0.165974 0.092604 -0.175308 5.92419 -0.01660 16.95906 0.081244 -0.063272 0.189079 1.26139 9.76707 13.77835 0.165974 0.092604 -0.175308 0.55557 7.82311 15.76676 -0.151675 0.024988 -0.077809 6.68110 1.96513 14.79354 0.022499 -0.091537 -0.135761 4.16080 2.87281 15.76676 -0.151675 0.024988 -0.077809 3.07587 6.91542 14.79354 0.022499 -0.091537 -0.135761 1.06406 0.51258 20.50107 0.105867 -0.201176 -0.015741 1.07438 8.06324 22.35116 0.091763 -0.117364 0.015972 4.66930 5.46288 20.50107 0.105867 -0.201176 -0.015741 4.67962 3.11294 22.35116 0.091763 -0.117364 0.015972 1.52894 5.27883 20.71382 -0.026956 0.083039 -0.060300 1.96338 2.60350 21.99909 0.006727 0.022384 0.000506 5.13417 0.32854 20.71382 -0.026956 0.083039 -0.060300 5.56862 7.55379 21.99909 0.006727 0.022384 0.000506 3.13059 5.34696 23.06267 0.024277 -0.129159 -0.050113 3.25476 2.97424 19.48243 0.059172 0.060176 -0.039170 6.73583 0.39666 23.06267 0.024277 -0.129159 -0.050113 6.85999 7.92453 19.48243 0.059172 0.060176 -0.039170 1.26773 1.31173 17.19889 -0.011632 0.050985 -0.053151 5.72530 8.58879 13.43240 0.047737 -0.037613 0.035045 4.87296 6.26202 17.19889 -0.011632 0.050985 -0.053151 2.12007 3.63849 13.43240 0.047737 -0.037613 0.035045 2.17750 0.22716 16.53786 0.057624 0.023351 0.014909 4.66164 9.65472 14.05450 0.086588 0.216177 -0.024547 5.78274 5.17745 16.53786 0.057624 0.023351 0.014909 1.05640 4.70442 14.05450 0.086588 0.216177 -0.024547 1.45437 4.47335 16.91120 0.006809 0.084061 -0.163745 5.71552 5.36546 13.77238 -0.120608 -0.115624 -0.015501 5.05960 9.42365 16.91120 0.006809 0.084061 -0.163745 2.11028 0.41516 13.77238 -0.120608 -0.115624 -0.015501 2.12104 5.81445 17.34405 -0.060137 0.003793 -0.074643 5.02926 4.03376 13.18507 -0.100744 0.037967 0.083933 5.72628 0.86416 17.34405 -0.060137 0.003793 -0.074643 1.42402 8.98406 13.18507 -0.100744 0.037967 0.083933 1.50869 7.71395 15.51816 -0.105452 0.062604 0.081615 6.18030 2.05625 13.88942 -0.032010 0.070609 0.105466 5.11392 2.76365 15.51816 -0.105452 0.062604 0.081615 2.57506 7.00654 13.88942 -0.032010 0.070609 0.105466 0.12455 7.16792 15.12329 0.134159 0.062641 0.088595 0.32604 2.43502 14.67410 -0.119174 0.084856 -0.006605 3.72978 2.21762 15.12329 0.134159 0.062641 0.088595 3.93127 7.38532 14.67410 -0.119174 0.084856 -0.006605 0.85315 1.16242 19.73167 0.026932 0.005444 0.055485 0.78316 7.14456 22.51779 -0.142893 -0.004896 -0.071309 4.45839 6.11271 19.73167 0.026932 0.005444 0.055485 4.38840 2.19427 22.51779 -0.142893 -0.004896 -0.071309 1.83138 9.83493 20.15556 0.011243 0.089037 0.120352 2.03719 7.97458 22.20933 0.008185 0.153847 -0.296516 5.43662 4.88463 20.15556 0.011243 0.089037 0.120352 5.64243 3.02428 22.20933 0.008185 0.153847 -0.296516 0.72975 4.74135 20.37985 0.059506 0.078039 -0.083925 1.09980 2.80814 22.40572 0.078378 0.032222 0.026467 4.33499 -0.20895 20.37985 0.059506 0.078039 -0.083925 4.70504 7.75844 22.40572 0.078378 0.032222 0.026467 1.63752 6.01062 20.05834 0.039190 0.002275 -0.152165 1.76912 1.79187 21.43455 -0.051156 0.072554 -0.027741 5.24276 1.06032 20.05834 0.039190 0.002275 -0.152165 5.37436 6.74216 21.43455 -0.051156 0.072554 -0.027741 2.40050 5.01722 23.62580 0.000883 0.083307 -0.006282 2.44614 2.85071 18.92327 -0.028682 0.065294 0.114325 6.00573 0.06693 23.62580 0.000883 0.083307 -0.006282 6.05137 7.80101 18.92327 -0.028682 0.065294 0.114325 0.33673 0.09602 23.52304 -0.021844 0.001166 -0.013298 0.44846 7.79913 18.90094 0.013334 -0.061029 0.043919 3.94197 5.04631 23.52304 -0.021844 0.001166 -0.013298 4.05369 2.84883 18.90094 0.013334 -0.061029 0.043919 ----------------------------------------------------------------------------------- total drift: 0.004929 0.005289 0.002068 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.1254304877 eV energy without entropy= -503.0919341472 energy(sigma->0) = -503.10868232 d Force = 0.7304193E-01[ 0.447E-01, 0.101E+00] d Energy = 0.7238875E-01 0.653E-03 d Force = 0.2730493E+02[ 0.276E+02, 0.270E+02] d Ewald = 0.2730294E+02 0.199E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.072389 1 .order -0.073042 -0.101364 -0.044719 (g-gl).g = 0.191E+00 g.g = 0.359E+00 gl.gl = 0.365E+00 g(Force) = 0.359E+00 g(Stress)= 0.000E+00 ortho =-0.382E-02 gamma = 0.52372 trial = 0.28354 opt step = 0.54146 (harmonic = 0.50738) maximal distance =0.03310128 next E = -503.145278 (d E = -0.09224) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4213596E-02 (-0.1543112E+01) number of electron 319.9999970 magnetization augmentation part 24.2963487 magnetization free energy = -0.498065266096E+03 energy without entropy= -0.498042783292E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1340858E+00 (-0.3434920E-01) number of electron 319.9999970 magnetization augmentation part 24.0104221 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1448 0.1448 free energy = -0.498199351890E+03 energy without entropy= -0.498144120751E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1016941E+00 (-0.4149614E-01) number of electron 319.9999970 magnetization augmentation part 24.2975309 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5239 0.9430 0.1047 free energy = -0.498097657823E+03 energy without entropy= -0.498076847713E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4304156E-02 (-0.8765226E-03) number of electron 319.9999970 magnetization augmentation part 24.2960591 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8541 0.1058 1.1419 1.3147 free energy = -0.498093353667E+03 energy without entropy= -0.498072453240E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.1268707E-01 (-0.8732546E-02) number of electron 319.9999970 magnetization augmentation part 24.2599055 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8313 1.9890 1.0438 0.1060 0.1865 free energy = -0.498106040741E+03 energy without entropy= -0.498073901561E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.1881670E-01 (-0.2040452E-02) number of electron 319.9999970 magnetization augmentation part 24.2809307 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9023 2.3821 0.9155 0.9155 0.1060 0.1925 free energy = -0.498087224043E+03 energy without entropy= -0.498057720004E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.6494834E-04 (-0.1889532E-03) number of electron 319.9999970 magnetization augmentation part 24.2638665 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9340 2.3840 1.0103 1.0103 0.8991 0.1060 0.1940 free energy = -0.498087288991E+03 energy without entropy= -0.498050940707E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1306442E-03 (-0.2127918E-03) number of electron 319.9999970 magnetization augmentation part 24.2757105 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9911 2.3630 1.2892 1.2892 0.9256 0.7703 0.1060 0.1948 free energy = -0.498087158347E+03 energy without entropy= -0.498055458389E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.7819527E-04 (-0.4565218E-03) number of electron 319.9999970 magnetization augmentation part 24.2712604 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0077 2.3461 1.4817 1.4817 0.8575 0.8575 0.7356 0.1060 0.1950 free energy = -0.498087236542E+03 energy without entropy= -0.498053855788E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1833954E-04 (-0.5401221E-03) number of electron 319.9999970 magnetization augmentation part 24.2758959 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0231 2.2513 1.8656 1.2558 1.2558 0.8972 0.8972 0.1060 0.1950 0.4839 free energy = -0.498087218203E+03 energy without entropy= -0.498055685564E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1564751E-03 (-0.1216541E-03) number of electron 319.9999970 magnetization augmentation part 24.2734266 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0319 2.5014 1.6946 1.3258 1.3258 1.0153 0.8524 0.8524 0.1060 0.1950 0.4502 free energy = -0.498087061727E+03 energy without entropy= -0.498054375118E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.8440646E-05 (-0.1388350E-05) number of electron 319.9999970 magnetization augmentation part 24.2734266 magnetization free energy = -0.498087070168E+03 energy without entropy= -0.498054212400E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4190 2 -41.4189 3 -44.8823 4 -44.8823 5 -99.7933 6 -96.0736 7 -99.7933 8 -96.0744 9 -79.6478 10 -75.8432 11 -79.6478 12 -75.8419 13 -79.6294 14 -75.5662 15 -79.6294 16 -75.5678 17 -79.1746 18 -76.1055 19 -79.1746 20 -76.1055 21 -79.4557 22 -76.0131 23 -79.4557 24 -76.0145 25 -78.2834 26 -77.0035 27 -78.2833 28 -77.0033 29 -78.5633 30 -76.3593 31 -78.5633 32 -76.3595 33 -77.2364 34 -77.4177 35 -77.2363 36 -77.4177 37 -80.4603 38 -81.6135 39 -80.4603 40 -81.6135 41 -80.4256 42 -81.1144 43 -80.4256 44 -81.1144 45 -81.6769 46 -79.9582 47 -81.6769 48 -79.9582 49 -42.2212 50 -39.7443 51 -42.2211 52 -39.7441 53 -42.0254 54 -40.2013 55 -42.0253 56 -40.2013 57 -42.2567 58 -39.4735 59 -42.2567 60 -39.4736 61 -42.2668 62 -39.7027 63 -42.2668 64 -39.7030 65 -40.9110 66 -39.8949 67 -40.9111 68 -39.8951 69 -40.2060 70 -41.1491 71 -40.2061 72 -41.1491 73 -43.1395 74 -45.2805 75 -43.1395 76 -45.2805 77 -43.3700 78 -45.3426 79 -43.3700 80 -45.3426 81 -43.3031 82 -45.1116 83 -43.3031 84 -45.1116 85 -43.8521 86 -44.0182 87 -43.8521 88 -44.0182 89 -45.4880 90 -43.2690 91 -45.4880 92 -43.2690 93 -45.3451 94 -43.1197 95 -45.3451 96 -43.1197 E-fermi : -1.9738 XC(G=0): -4.3884 alpha+bet : -3.1374 Fermi energy: -1.9738465048 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2401 2.00000 2 -28.2252 2.00000 3 -26.4403 2.00000 4 -26.3936 2.00000 5 -26.2629 2.00000 6 -26.2213 2.00000 7 -25.7490 2.00000 8 -25.7454 2.00000 9 -25.1287 2.00000 10 -25.0348 2.00000 11 -24.9332 2.00000 12 -24.9294 2.00000 13 -24.5728 2.00000 14 -24.5577 2.00000 15 -24.5368 2.00000 16 -24.5213 2.00000 17 -24.1629 2.00000 18 -24.1401 2.00000 19 -24.0340 2.00000 20 -24.0256 2.00000 21 -23.8738 2.00000 22 -23.7749 2.00000 23 -23.2777 2.00000 24 -23.2426 2.00000 25 -23.0360 2.00000 26 -23.0193 2.00000 27 -22.1111 2.00000 28 -22.0878 2.00000 29 -21.7790 2.00000 30 -21.7688 2.00000 31 -21.5663 2.00000 32 -21.4957 2.00000 33 -21.1017 2.00000 34 -21.0044 2.00000 35 -20.4829 2.00000 36 -20.4754 2.00000 37 -20.3212 2.00000 38 -20.3203 2.00000 39 -20.1553 2.00000 40 -20.0007 2.00000 41 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-0.007 0.017 -0.001 -0.010 -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: 1289620 Edisp (eV): -5.05680 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78159.32110 77861.90918-84523.83603 -110.88812 683.55295 103.31994 Hartree 82808.25638 82948.15814-76989.23226 -89.73807 373.76095 140.06781 E(xc) -1467.97052 -1470.71992 -1472.39805 -0.30049 1.70760 -0.03745 Local ************************157166.26982 204.32338 -991.78653 -267.65368 n-local -844.55570 -842.48100 -849.34900 0.40504 3.02531 -0.78413 augment 202.51654 214.27485 218.84793 -0.35462 -4.23127 1.72711 Kinetic 6001.14007 6163.57346 6238.62326 -4.40846 -63.43172 24.09213 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.50534 -6.79193 -6.05076 -0.01575 0.27423 0.00821 ------------------------------------------------------------------------------------- Total 2.00111 -1.74316 -4.38644 -0.97709 2.87152 0.73995 in kB 1.72736 -1.50470 -3.78638 -0.84342 2.47870 0.63873 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 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-0.127035 3.49521 4.88041 15.19762 0.039229 -0.144247 -0.127035 6.79461 9.11302 21.10076 -0.078652 -0.093881 0.145929 3.18938 4.16273 21.10076 -0.078652 -0.093881 0.145929 3.17580 8.08738 18.58389 0.006111 0.024625 0.346961 3.88894 1.79128 12.49317 0.320176 0.180641 0.607299 6.78103 3.13709 18.58389 0.006111 0.024625 0.346961 0.28370 6.74157 12.49317 0.320176 0.180641 0.607299 0.80472 2.28211 18.69549 0.122407 -0.162289 -0.011273 6.51902 7.82582 12.28311 -0.193052 0.118837 -0.019914 4.40995 7.23240 18.69549 0.122407 -0.162289 -0.011273 2.91378 2.87552 12.28311 -0.193052 0.118837 -0.019914 3.07627 8.85666 19.90177 -0.019354 0.154546 0.108218 3.92222 0.82277 11.43126 -0.028369 -0.389269 -0.308442 6.68151 3.90637 19.90177 -0.019354 0.154546 0.108218 0.31699 5.77306 11.43126 -0.028369 -0.389269 -0.308442 3.30103 8.97558 17.44382 -0.102120 0.008267 0.079017 3.53889 1.09616 13.84979 0.128713 0.050236 -0.076947 6.90627 4.02529 17.44382 -0.102120 0.008267 0.079017 -0.06634 6.04646 13.84979 0.128713 0.050236 -0.076947 1.98920 7.19467 18.54726 -0.063095 -0.107692 0.022140 5.25428 2.40757 12.72929 -0.096118 -0.054319 -0.171361 5.59443 2.24437 18.54726 -0.063095 -0.107692 0.022140 1.64904 7.35786 12.72929 -0.096118 -0.054319 -0.171361 1.46715 0.87787 16.34809 -0.149795 -0.173826 0.035513 5.40917 9.03336 14.29338 -0.077032 -0.116655 -0.026304 5.07239 5.82817 16.34809 -0.149795 -0.173826 0.035513 1.80394 4.08307 14.29338 -0.077032 -0.116655 -0.026304 2.31536 4.93205 16.95781 0.118028 -0.005012 0.205664 4.86404 4.81616 13.77405 0.049062 0.130303 -0.090289 5.92060 -0.01825 16.95781 0.118028 -0.005012 0.205664 1.25880 9.76645 13.77405 0.049062 0.130303 -0.090289 0.56783 7.82452 15.76347 -0.389920 0.032718 -0.018548 6.68420 1.96428 14.78638 0.075656 -0.142382 0.070311 4.17306 2.87423 15.76347 -0.389920 0.032718 -0.018548 3.07897 6.91457 14.78638 0.075656 -0.142382 0.070311 1.06521 0.50976 20.50359 0.068275 -0.040086 -0.130823 1.08269 8.06029 22.36693 -0.142190 0.170328 -0.028749 4.67045 5.46006 20.50359 0.068275 -0.040086 -0.130823 4.68793 3.11000 22.36693 -0.142190 0.170328 -0.028749 1.52706 5.28150 20.70725 0.182962 0.310500 -0.092371 1.96205 2.60821 21.99969 0.026656 -0.026701 -0.039158 5.13230 0.33121 20.70725 0.182962 0.310500 -0.092371 5.56729 7.55851 21.99969 0.026656 -0.026701 -0.039158 3.12997 5.34925 23.06388 0.028495 -0.079267 -0.175322 3.25691 2.98117 19.48154 -0.055702 0.049940 -0.034032 6.73520 0.39895 23.06388 0.028495 -0.079267 -0.175322 6.86215 7.93146 19.48154 -0.055702 0.049940 -0.034032 1.26622 1.31490 17.19892 -0.021773 0.049904 -0.074341 5.72706 8.58708 13.43431 0.029251 -0.038010 0.038420 4.87146 6.26519 17.19892 -0.021773 0.049904 -0.074341 2.12183 3.63679 13.43431 0.029251 -0.038010 0.038420 2.17116 0.22749 16.54073 0.077180 0.005648 0.007239 4.66003 9.65344 14.05546 0.124686 0.190214 -0.017504 5.77640 5.17779 16.54073 0.077180 0.005648 0.007239 1.05480 4.70314 14.05546 0.124686 0.190214 -0.017504 1.44963 4.47710 16.90726 -0.039593 0.048660 -0.169028 5.71127 5.36256 13.77092 -0.032795 -0.073510 -0.024049 5.05487 9.42739 16.90726 -0.039593 0.048660 -0.169028 2.10604 0.41226 13.77092 -0.032795 -0.073510 -0.024049 2.11975 5.81358 17.34401 -0.045825 -0.024213 -0.092257 5.02431 4.02941 13.18889 -0.059538 -0.045395 0.006114 5.72499 0.86328 17.34401 -0.045825 -0.024213 -0.092257 1.41907 8.97971 13.18889 -0.059538 -0.045395 0.006114 1.51413 7.71585 15.50839 0.090155 0.039606 0.031098 6.18642 2.05566 13.88885 -0.116949 0.083268 -0.062076 5.11937 2.76555 15.50839 0.090155 0.039606 0.031098 2.58119 7.00595 13.88885 -0.116949 0.083268 -0.062076 0.12967 7.16613 15.12680 0.152487 0.073874 0.075993 0.32833 2.43473 14.67413 -0.072328 0.108946 -0.032221 3.73490 2.21583 15.12680 0.152487 0.073874 0.075993 3.93356 7.38502 14.67413 -0.072328 0.108946 -0.032221 0.85702 1.16392 19.72982 0.039609 -0.081553 0.156555 0.78907 7.14351 22.50817 -0.182534 -0.234780 -0.023811 4.46226 6.11421 19.72982 0.039609 -0.081553 0.156555 4.39430 2.19321 22.50817 -0.182534 -0.234780 -0.023811 1.83385 9.83480 20.15952 0.026519 0.059259 0.118045 2.03529 7.97670 22.19431 0.259408 0.110013 -0.328164 5.43908 4.88451 20.15952 0.026519 0.059259 0.118045 5.64052 3.02640 22.19431 0.259408 0.110013 -0.328164 0.73356 4.74276 20.38263 -0.089827 -0.008178 -0.149235 1.09970 2.80806 22.41022 0.059815 0.036914 0.033001 4.33880 -0.20754 20.38263 -0.089827 -0.008178 -0.149235 4.70493 7.75835 22.41022 0.059815 0.036914 0.033001 1.63955 6.00853 20.03971 0.017841 -0.128325 -0.034763 1.76969 1.79525 21.43425 -0.049009 0.103469 0.001986 5.24479 1.05824 20.03971 0.017841 -0.128325 -0.034763 5.37492 6.74555 21.43425 -0.049009 0.103469 0.001986 2.40245 5.01908 23.62521 -0.108936 0.049074 0.065426 2.44711 2.85706 18.92104 0.037728 0.075380 0.152682 6.00769 0.06879 23.62521 -0.108936 0.049074 0.065426 6.05234 7.80735 18.92104 0.037728 0.075380 0.152682 0.33312 0.09274 23.52035 0.090702 -0.027429 0.040612 0.45053 7.80174 18.90333 0.043355 -0.068152 0.009795 3.93836 5.04303 23.52035 0.090702 -0.027429 0.040612 4.05576 2.85144 18.90333 0.043355 -0.068152 0.009795 ----------------------------------------------------------------------------------- total drift: 0.004327 0.003181 -0.008255 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.1438720978 eV energy without entropy= -503.1110143302 energy(sigma->0) = -503.12744321 d Force = 0.1861010E-01[-0.346E-02, 0.407E-01] d Energy = 0.1844161E-01 0.168E-03 d Force = 0.2531673E+02[ 0.255E+02, 0.251E+02] d Ewald = 0.2531539E+02 0.134E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3401618E-01 (-0.1623666E+01) number of electron 319.9999972 magnetization augmentation part 24.2524227 magnetization free energy = -0.498121077906E+03 energy without entropy= -0.498080277026E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4706314E-01 (-0.3453332E-01) number of electron 319.9999972 magnetization augmentation part 24.3129574 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7036 0.7036 free energy = -0.498168141048E+03 energy without entropy= -0.498147446231E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1775647E-01 (-0.5496745E-02) number of electron 319.9999972 magnetization augmentation part 24.2558633 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5666 0.8402 0.2930 free energy = -0.498150384579E+03 energy without entropy= -0.498114040968E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.1256266E-01 (-0.3263436E-01) number of electron 319.9999972 magnetization augmentation part 24.2636313 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6067 1.1732 0.4983 0.1485 free energy = -0.498162947236E+03 energy without entropy= -0.498131230157E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1052423E-01 (-0.1850317E-02) number of electron 319.9999972 magnetization augmentation part 24.3025871 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8082 1.8790 0.8948 0.2965 0.1625 free energy = -0.498152423005E+03 energy without entropy= -0.498131658919E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.5235810E-02 (-0.5302844E-03) number of electron 319.9999972 magnetization augmentation part 24.2404919 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8447 2.1755 0.8289 0.8289 0.2261 0.1643 free energy = -0.498147187195E+03 energy without entropy= -0.498102594464E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.3181841E-03 (-0.2244217E-02) number of electron 319.9999972 magnetization augmentation part 24.2957442 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8554 2.3421 0.9280 0.9280 0.5544 0.2173 0.1627 free energy = -0.498147505379E+03 energy without entropy= -0.498123989792E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2354545E-02 (-0.3374492E-03) number of electron 319.9999972 magnetization augmentation part 24.2852571 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8873 2.3783 1.0595 1.0595 0.6665 0.6665 0.2185 0.1626 free energy = -0.498145150834E+03 energy without entropy= -0.498116001988E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2140002E-03 (-0.1441448E-04) number of electron 319.9999972 magnetization augmentation part 24.2721792 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9644 2.4299 1.7444 0.9604 0.9604 0.6193 0.6193 0.1626 0.2189 free energy = -0.498144936833E+03 energy without entropy= -0.498110254957E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1818034E-04 (-0.3160150E-04) number of electron 319.9999972 magnetization augmentation part 24.2721792 magnetization free energy = -0.498144918653E+03 energy without entropy= -0.498112437227E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4518 2 -41.4518 3 -44.9004 4 -44.9004 5 -99.8056 6 -96.0853 7 -99.8057 8 -96.0830 9 -79.6552 10 -75.8574 11 -79.6551 12 -75.8605 13 -79.6808 14 -75.5244 15 -79.6808 16 -75.5202 17 -79.1556 18 -76.1370 19 -79.1557 20 -76.1374 21 -79.4774 22 -76.0434 23 -79.4774 24 -76.0408 25 -78.2975 26 -77.0265 27 -78.2974 28 -77.0267 29 -78.5813 30 -76.4043 31 -78.5813 32 -76.4038 33 -77.2852 34 -77.4568 35 -77.2853 36 -77.4566 37 -80.4686 38 -81.5956 39 -80.4686 40 -81.5956 41 -80.4230 42 -81.1437 43 -80.4230 44 -81.1437 45 -81.6844 46 -79.9723 47 -81.6844 48 -79.9723 49 -42.2308 50 -39.7702 51 -42.2307 52 -39.7704 53 -42.0388 54 -40.1987 55 -42.0388 56 -40.1987 57 -42.2626 58 -39.5743 59 -42.2626 60 -39.5743 61 -42.2956 62 -39.7509 63 -42.2956 64 -39.7508 65 -40.9288 66 -39.9681 67 -40.9290 68 -39.9679 69 -40.2967 70 -41.1903 71 -40.2968 72 -41.1899 73 -43.1330 74 -45.2414 75 -43.1330 76 -45.2414 77 -43.4243 78 -45.2834 79 -43.4243 80 -45.2834 81 -43.3240 82 -45.1334 83 -43.3240 84 -45.1334 85 -43.8453 86 -44.0519 87 -43.8453 88 -44.0519 89 -45.4867 90 -43.2960 91 -45.4867 92 -43.2959 93 -45.3511 94 -43.1393 95 -45.3511 96 -43.1394 E-fermi : -1.9658 XC(G=0): -4.3792 alpha+bet : -3.1374 Fermi energy: -1.9658122664 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2700 2.00000 2 -28.2550 2.00000 3 -26.4349 2.00000 4 -26.3925 2.00000 5 -26.2328 2.00000 6 -26.1961 2.00000 7 -25.7764 2.00000 8 -25.7719 2.00000 9 -25.1433 2.00000 10 -25.0419 2.00000 11 -24.9436 2.00000 12 -24.9404 2.00000 13 -24.5865 2.00000 14 -24.5745 2.00000 15 -24.5362 2.00000 16 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-.719E+01 0.122E+02 -.614E+01 0.106E+01 0.438E+01 -.143E-03 0.131E-03 0.946E-02 ----------------------------------------------------------------------------------------------- -.221E+02 0.106E+03 0.607E+02 -.561E-12 0.542E-12 0.365E-11 0.221E+02 -.106E+03 -.631E+02 -.292E-01 0.828E-02 0.235E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.10965 -0.07436 15.19353 0.026338 -0.113500 -0.091238 3.49558 4.87594 15.19353 0.026338 -0.113500 -0.091238 6.79247 9.11252 21.10834 -0.066265 -0.056722 0.110347 3.18724 4.16223 21.10834 -0.066265 -0.056722 0.110347 3.17328 8.08562 18.59722 0.063920 0.022535 0.099244 3.88680 1.79275 12.49907 0.266265 -0.193842 0.108005 6.77851 3.13532 18.59722 0.063920 0.022535 0.099244 0.28157 6.74305 12.49907 0.266265 -0.193842 0.108005 0.80359 2.28150 18.69079 0.164309 -0.175086 0.113008 6.51432 7.82391 12.28665 -0.192216 0.131419 -0.007067 4.40883 7.23180 18.69079 0.164309 -0.175086 0.113008 2.90908 2.87362 12.28665 -0.192216 0.131419 -0.007067 3.07549 8.85295 19.91308 -0.001637 0.098404 0.177133 3.91768 0.81811 11.42964 -0.038723 -0.062823 0.050057 6.68073 3.90266 19.91308 -0.001637 0.098404 0.177133 0.31245 5.76840 11.42964 -0.038723 -0.062823 0.050057 3.29254 8.97709 17.45903 -0.113360 0.059054 0.067518 3.53966 1.09599 13.85060 0.121072 0.011108 0.018573 6.89778 4.02679 17.45903 -0.113360 0.059054 0.067518 -0.06557 6.04629 13.85060 0.121072 0.011108 0.018573 1.99174 7.18793 18.55294 -0.141100 -0.107137 0.091416 5.25024 2.40623 12.72812 -0.012589 0.004760 -0.137475 5.59697 2.23763 18.55294 -0.141100 -0.107137 0.091416 1.64501 7.35652 12.72812 -0.012589 0.004760 -0.137475 1.46219 0.87791 16.34821 -0.119052 -0.190814 0.032164 5.40651 9.02756 14.29486 -0.142783 -0.010459 0.020258 5.06743 5.82821 16.34821 -0.119052 -0.190814 0.032164 1.80128 4.07727 14.29486 -0.142783 -0.010459 0.020258 2.31365 4.93031 16.95988 0.070193 -0.060556 0.156844 4.86222 4.81764 13.76824 -0.122820 0.061197 -0.034799 5.91888 -0.01998 16.95988 0.070193 -0.060556 0.156844 1.25699 9.76794 13.76824 -0.122820 0.061197 -0.034799 0.57388 7.82648 15.75985 -0.234867 0.092238 0.035201 6.68856 1.96112 14.78030 0.034924 -0.156941 0.153675 4.17912 2.87618 15.75985 -0.234867 0.092238 0.035201 3.08332 6.91141 14.78030 0.034924 -0.156941 0.153675 1.06748 0.50627 20.50401 -0.021146 0.090314 -0.114281 1.08877 8.06008 22.38236 -0.080685 0.121601 -0.085419 4.67272 5.45657 20.50401 -0.021146 0.090314 -0.114281 4.69401 3.10978 22.38236 -0.080685 0.121601 -0.085419 1.52813 5.28921 20.69913 0.178178 0.218072 -0.037040 1.96114 2.61253 21.99968 0.033785 -0.026830 -0.044485 5.13336 0.33891 20.69913 0.178178 0.218072 -0.037040 5.56637 7.56283 21.99968 0.033785 -0.026830 -0.044485 3.12980 5.35028 23.06226 0.003922 -0.101019 -0.164190 3.25819 2.98896 19.48010 -0.039668 0.053477 0.029491 6.73503 0.39998 23.06226 0.003922 -0.101019 -0.164190 6.86342 7.93925 19.48010 -0.039668 0.053477 0.029491 1.26436 1.31891 17.19776 -0.038434 0.052987 -0.076156 5.72931 8.58475 13.43685 0.014619 -0.063579 -0.015593 4.86959 6.26920 17.19776 -0.038434 0.052987 -0.076156 2.12408 3.63446 13.43685 0.014619 -0.063579 -0.015593 2.16602 0.22792 16.54373 0.071419 0.006309 0.007740 4.66044 9.65522 14.05616 0.187331 0.119173 -0.012004 5.77126 5.17821 16.54373 0.071419 0.006309 0.007740 1.05520 4.70493 14.05616 0.187331 0.119173 -0.012004 1.44422 4.48166 16.90056 -0.000517 0.049214 -0.156024 5.70646 5.35845 13.76906 0.102691 0.004546 -0.044606 5.04945 9.43196 16.90056 -0.000517 0.049214 -0.156024 2.10123 0.40816 13.76906 0.102691 0.004546 -0.044606 2.11771 5.81230 17.34247 -0.033811 0.015407 -0.073336 5.01836 4.02430 13.19284 -0.015041 -0.063357 -0.048179 5.72294 0.86201 17.34247 -0.033811 0.015407 -0.073336 1.41312 8.97459 13.19284 -0.015041 -0.063357 -0.048179 1.52108 7.71840 15.49906 0.011370 0.050846 0.071470 6.19071 2.05641 13.88727 -0.134712 0.077263 -0.132209 5.12631 2.76810 15.49906 0.011370 0.050846 0.071470 2.58547 7.00671 13.88727 -0.134712 0.077263 -0.132209 0.13729 7.16551 15.13157 0.074833 -0.000860 -0.003591 0.32947 2.43619 14.67364 -0.017923 0.128722 -0.047420 3.74253 2.21522 15.13157 0.074833 -0.000860 -0.003591 3.93471 7.38649 14.67364 -0.017923 0.128722 -0.047420 0.86156 1.16411 19.73048 0.043334 -0.126609 0.175400 0.79207 7.13865 22.49810 -0.115355 -0.161804 -0.031368 4.46680 6.11441 19.73048 0.043334 -0.126609 0.175400 4.39731 2.18836 22.49810 -0.115355 -0.161804 -0.031368 1.83676 9.83564 20.16541 0.072216 0.010512 0.082620 2.03756 7.98062 22.17387 0.120520 0.091751 -0.290508 5.44200 4.88534 20.16541 0.072216 0.010512 0.082620 5.64279 3.03032 22.17387 0.120520 0.091751 -0.290508 0.73595 4.74405 20.38303 -0.075117 0.019109 -0.137285 1.10056 2.80857 22.41529 0.050533 0.037628 0.039506 4.34119 -0.20624 20.38303 -0.075117 0.019109 -0.137285 4.70579 7.75887 22.41529 0.050533 0.037628 0.039506 1.64188 6.00435 20.02037 0.033002 -0.076448 -0.070682 1.76946 1.80034 21.43398 -0.050779 0.086226 0.000955 5.24712 1.05406 20.02037 0.033002 -0.076448 -0.070682 5.37470 6.75063 21.43398 -0.050779 0.086226 0.000955 2.40266 5.02175 23.62567 -0.110233 0.065258 0.053312 2.44870 2.86467 18.92126 0.017248 0.068024 0.116160 6.00789 0.07146 23.62567 -0.110233 0.065258 0.053312 6.05393 7.81496 18.92126 0.017248 0.068024 0.116160 0.33096 0.08899 23.51829 0.120897 -0.028641 0.045885 0.45331 7.80327 18.90590 0.035913 -0.070129 -0.001024 3.93619 5.03928 23.51829 0.120897 -0.028641 0.045885 4.05855 2.85297 18.90590 0.035913 -0.070129 -0.001024 ----------------------------------------------------------------------------------- total drift: -0.002704 -0.001137 -0.017150 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.2032888501 eV energy without entropy= -503.1708074244 energy(sigma->0) = -503.18704814 d Force = 0.5925507E-01[ 0.427E-01, 0.758E-01] d Energy = 0.5941675E-01-0.162E-03 d Force = 0.3004726E+02[ 0.304E+02, 0.296E+02] d Ewald = 0.3004797E+02-0.707E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.059417 1 .order -0.059255 -0.075823 -0.042687 (g-gl).g = 0.279E+00 g.g = 0.237E+00 gl.gl = 0.359E+00 g(Force) = 0.237E+00 g(Stress)= 0.000E+00 ortho =-0.134E-01 gamma = 0.77565 trial = 0.33512 opt step = 0.76684 (harmonic = 0.76684) maximal distance =0.03529865 next E = -503.230623 (d E = -0.08675) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1291224E-01 (-0.2696045E+01) number of electron 319.9999977 magnetization augmentation part 24.2317463 magnetization free energy = -0.498132024591E+03 energy without entropy= -0.498084478504E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.9948414E-01 (-0.6478476E-01) number of electron 319.9999976 magnetization augmentation part 24.3451938 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5865 0.5865 free energy = -0.498231508730E+03 energy without entropy= -0.498211929938E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.4417104E-01 (-0.2105363E-01) number of electron 319.9999977 magnetization augmentation part 24.2997498 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5281 0.5281 0.5281 free energy = -0.498187337688E+03 energy without entropy= -0.498168817838E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.4973952E-02 (-0.2796505E-01) number of electron 319.9999977 magnetization augmentation part 24.2243899 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6281 1.2329 0.5017 0.1496 free energy = -0.498192311640E+03 energy without entropy= -0.498151642107E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1937189E-01 (-0.1398356E-01) number of electron 319.9999977 magnetization augmentation part 24.2961885 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8846 1.9547 0.9338 0.5104 0.1394 free energy = -0.498172939750E+03 energy without entropy= -0.498149077009E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2990686E-02 (-0.1946169E-02) number of electron 319.9999977 magnetization augmentation part 24.2154854 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7607 1.9432 0.9042 0.5834 0.1360 0.2369 free energy = -0.498175930436E+03 energy without entropy= -0.498123959655E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.3852705E-02 (-0.2767665E-03) number of electron 319.9999977 magnetization augmentation part 24.2967012 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8260 2.3052 0.9193 0.7045 0.7045 0.1366 0.1859 free energy = -0.498172077731E+03 energy without entropy= -0.498147425263E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1247409E-02 (-0.1391619E-02) number of electron 319.9999977 magnetization augmentation part 24.2613190 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8787 2.3785 1.0603 1.0603 0.7819 0.5665 0.1365 0.1668 free energy = -0.498170830322E+03 energy without entropy= -0.498131417198E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.5260660E-03 (-0.1094255E-02) number of electron 319.9999977 magnetization augmentation part 24.2755309 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9305 2.5205 1.2845 1.2845 0.7333 0.7333 0.5849 0.1366 0.1666 free energy = -0.498170304256E+03 energy without entropy= -0.498135925324E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.8506720E-04 (-0.7381665E-03) number of electron 319.9999977 magnetization augmentation part 24.2738553 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9584 2.6143 1.7519 1.1798 0.8500 0.8500 0.5761 0.5009 0.1366 0.1663 free energy = -0.498170219189E+03 energy without entropy= -0.498135136516E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1672032E-03 (-0.6295182E-04) number of electron 319.9999977 magnetization augmentation part 24.2799775 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9824 2.6395 1.9515 1.0250 1.0250 1.0241 0.6701 0.6701 0.5160 0.1366 0.1663 free energy = -0.498170051986E+03 energy without entropy= -0.498137282608E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1965024E-04 (-0.1799314E-04) number of electron 319.9999977 magnetization augmentation part 24.2799775 magnetization free energy = -0.498170071636E+03 energy without entropy= -0.498137373827E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4993 2 -41.4993 3 -44.9262 4 -44.9262 5 -99.8252 6 -96.1048 7 -99.8253 8 -96.1035 9 -79.6661 10 -75.8830 11 -79.6661 12 -75.8845 13 -79.7511 14 -75.4725 15 -79.7511 16 -75.4707 17 -79.1344 18 -76.1842 19 -79.1344 20 -76.1837 21 -79.5087 22 -76.0828 23 -79.5087 24 -76.0816 25 -78.3199 26 -77.0605 27 -78.3199 28 -77.0607 29 -78.6095 30 -76.4661 31 -78.6095 32 -76.4659 33 -77.3537 34 -77.5124 35 -77.3538 36 -77.5123 37 -80.4809 38 -81.5696 39 -80.4809 40 -81.5696 41 -80.4198 42 -81.1812 43 -80.4198 44 -81.1812 45 -81.6942 46 -79.9925 47 -81.6942 48 -79.9925 49 -42.2461 50 -39.8086 51 -42.2461 52 -39.8085 53 -42.0601 54 -40.2002 55 -42.0601 56 -40.2003 57 -42.2734 58 -39.7114 59 -42.2734 60 -39.7114 61 -42.3365 62 -39.8157 63 -42.3364 64 -39.8157 65 -40.9578 66 -40.0685 67 -40.9579 68 -40.0685 69 -40.4196 70 -41.2474 71 -40.4198 72 -41.2472 73 -43.1269 74 -45.1783 75 -43.1269 76 -45.1783 77 -43.4979 78 -45.1836 79 -43.4979 80 -45.1836 81 -43.3510 82 -45.1613 83 -43.3510 84 -45.1613 85 -43.8335 86 -44.0971 87 -43.8335 88 -44.0971 89 -45.4862 90 -43.3333 91 -45.4862 92 -43.3333 93 -45.3601 94 -43.1668 95 -45.3601 96 -43.1668 E-fermi : -1.9569 XC(G=0): -4.3689 alpha+bet : -3.1374 Fermi energy: -1.9568973777 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3105 2.00000 2 -28.2954 2.00000 3 -26.4326 2.00000 4 -26.3974 2.00000 5 -26.1757 2.00000 6 -26.1472 2.00000 7 -25.8116 2.00000 8 -25.8055 2.00000 9 -25.1641 2.00000 10 -25.0514 2.00000 11 -24.9567 2.00000 12 -24.9552 2.00000 13 -24.6067 2.00000 14 -24.5991 2.00000 15 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212.73865 212.73865 Ewald 78080.67165 77815.72126-84468.91894 -109.62320 686.72288 81.86280 Hartree 82723.95163 82878.79423-76917.33680 -93.76593 372.85038 129.29927 E(xc) -1468.12506 -1470.70468 -1472.46880 -0.31649 1.74414 -0.10901 Local ************************157039.48800 208.44817 -990.61264 -237.75801 n-local -844.49999 -843.20198 -850.22177 0.48086 2.31475 -0.77076 augment 202.76892 214.14316 218.87955 -0.38183 -4.56011 1.88125 Kinetic 6004.00091 6161.41593 6239.75167 -5.12692 -66.95184 26.69931 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.52039 -6.77414 -6.02365 -0.02745 0.29148 0.01298 ------------------------------------------------------------------------------------- Total 3.18547 -2.10422 -4.11209 -0.31278 1.79903 1.11782 in kB 2.74970 -1.81637 -3.54957 -0.26999 1.55293 0.96490 external pressure = -0.87 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 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-.168E+02 0.396E+02 -.780E+01 0.124E+02 -.617E+01 0.112E+01 0.434E+01 -.616E-04 -.256E-06 0.131E-01 ----------------------------------------------------------------------------------------------- -.213E+02 0.109E+03 0.636E+02 0.711E-13 0.917E-12 0.171E-11 0.213E+02 -.109E+03 -.670E+02 -.269E-01 0.395E-01 0.348E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.10916 -0.08012 15.18828 0.010014 -0.073616 -0.045795 3.49607 4.87018 15.18828 0.010014 -0.073616 -0.045795 6.78971 9.11187 21.11809 -0.051421 -0.007557 0.063475 3.18448 4.16158 21.11809 -0.051421 -0.007557 0.063475 3.17004 8.08334 18.61440 0.141883 0.014200 -0.223107 3.88404 1.79465 12.50666 0.188618 -0.639990 -0.497998 6.77527 3.13304 18.61440 0.141883 0.014200 -0.223107 0.27881 6.74494 12.50666 0.188618 -0.639990 -0.497998 0.80214 2.28072 18.68474 0.211921 -0.186142 0.270826 6.50826 7.82145 12.29121 -0.188632 0.147195 0.009690 4.40737 7.23102 18.68474 0.211921 -0.186142 0.270826 2.90303 2.87116 12.29121 -0.188632 0.147195 0.009690 3.07449 8.84818 19.92766 0.020624 0.028628 0.270606 3.91183 0.81210 11.42756 -0.047856 0.324266 0.475292 6.67972 3.89788 19.92766 0.020624 0.028628 0.270606 0.30660 5.76240 11.42756 -0.047856 0.324266 0.475292 3.28161 8.97903 17.47863 -0.128517 0.121353 0.056916 3.54066 1.09576 13.85165 0.110230 -0.041243 0.144610 6.88684 4.02873 17.47863 -0.128517 0.121353 0.056916 -0.06458 6.04606 13.85165 0.110230 -0.041243 0.144610 1.99502 7.17925 18.56025 -0.239140 -0.105395 0.177741 5.24505 2.40450 12.72661 0.098855 0.081988 -0.094176 5.60025 2.22895 18.56025 -0.239140 -0.105395 0.177741 1.63981 7.35479 12.72661 0.098855 0.081988 -0.094176 1.45581 0.87796 16.34838 -0.080452 -0.211468 0.029970 5.40309 9.02009 14.29677 -0.225719 0.124143 0.079528 5.06104 5.82825 16.34838 -0.080452 -0.211468 0.029970 1.79786 4.06979 14.29677 -0.225719 0.124143 0.079528 2.31143 4.92808 16.96254 -0.001702 -0.134019 0.093839 4.85989 4.81955 13.76077 -0.355440 -0.040232 0.028925 5.91667 -0.02222 16.96254 -0.001702 -0.134019 0.093839 1.25465 9.76985 13.76077 -0.355440 -0.040232 0.028925 0.58168 7.82900 15.75518 -0.032189 0.174843 0.103297 6.69416 1.95705 14.77247 -0.011536 -0.175633 0.261684 4.18691 2.87870 15.75518 -0.032189 0.174843 0.103297 3.08893 6.90734 14.77247 -0.011536 -0.175633 0.261684 1.07040 0.50178 20.50456 -0.138333 0.256860 -0.092911 1.09660 8.05980 22.40223 0.068636 0.004435 -0.193228 4.67564 5.45207 20.50456 -0.138333 0.256860 -0.092911 4.70184 3.10950 22.40223 0.068636 0.004435 -0.193228 1.52950 5.29914 20.68867 0.168641 0.108238 0.023255 1.95996 2.61810 21.99965 0.040975 -0.026227 -0.050347 5.13474 0.34884 20.68867 0.168641 0.108238 0.023255 5.56520 7.56839 21.99965 0.040975 -0.026227 -0.050347 3.12958 5.35160 23.06018 -0.025439 -0.127866 -0.151871 3.25983 2.99899 19.47825 -0.014612 0.059721 0.108796 6.73481 0.40131 23.06018 -0.025439 -0.127866 -0.151871 6.86506 7.94929 19.47825 -0.014612 0.059721 0.108796 1.26195 1.32407 17.19625 -0.059693 0.056049 -0.079838 5.73221 8.58175 13.44012 -0.004225 -0.095886 -0.084338 4.86718 6.27436 17.19625 -0.059693 0.056049 -0.079838 2.12697 3.63146 13.44012 -0.004225 -0.095886 -0.084338 2.15940 0.22847 16.54761 0.063345 0.007390 0.008031 4.66095 9.65752 14.05705 0.266244 0.026372 -0.004615 5.76463 5.17876 16.54761 0.063345 0.007390 0.008031 1.05572 4.70722 14.05705 0.266244 0.026372 -0.004615 1.43725 4.48754 16.89192 0.058198 0.052615 -0.138241 5.70027 5.35316 13.76667 0.289808 0.110486 -0.069223 5.04248 9.43784 16.89192 0.058198 0.052615 -0.138241 2.09503 0.40286 13.76667 0.289808 0.110486 -0.069223 2.11508 5.81066 17.34050 -0.018108 0.066627 -0.049013 5.01069 4.01770 13.19793 0.040547 -0.080108 -0.113171 5.72031 0.86037 17.34050 -0.018108 0.066627 -0.049013 1.40546 8.96800 13.19793 0.040547 -0.080108 -0.113171 1.53002 7.72168 15.48703 -0.089615 0.064351 0.123878 6.19622 2.05738 13.88524 -0.159494 0.070877 -0.225804 5.13526 2.77139 15.48703 -0.089615 0.064351 0.123878 2.59099 7.00768 13.88524 -0.159494 0.070877 -0.225804 0.14712 7.16472 15.13772 -0.026544 -0.102702 -0.106980 0.33094 2.43808 14.67301 0.049103 0.153469 -0.066096 3.75235 2.21443 15.13772 -0.026544 -0.102702 -0.106980 3.93618 7.38838 14.67301 0.049103 0.153469 -0.066096 0.86741 1.16436 19.73133 0.047649 -0.184676 0.198434 0.79594 7.13240 22.48512 -0.027365 -0.029573 -0.037985 4.47265 6.11466 19.73133 0.047649 -0.184676 0.198434 4.40118 2.18210 22.48512 -0.027365 -0.029573 -0.037985 1.84051 9.83671 20.17300 0.135173 -0.052911 0.036628 2.04049 7.98566 22.14754 -0.126087 0.082668 -0.208962 5.44575 4.88641 20.17300 0.135173 -0.052911 0.036628 5.64572 3.03537 22.14754 -0.126087 0.082668 -0.208962 0.73903 4.74571 20.38354 -0.051839 0.057675 -0.121174 1.10167 2.80923 22.42182 0.037694 0.039086 0.048434 4.34427 -0.20458 20.38354 -0.051839 0.057675 -0.121174 4.70690 7.75953 22.42182 0.037694 0.039086 0.048434 1.64489 5.99897 19.99545 0.050682 -0.021931 -0.106255 1.76918 1.80689 21.43363 -0.053007 0.063622 -0.000591 5.25012 1.04867 19.99545 0.050682 -0.021931 -0.106255 5.37441 6.75719 21.43363 -0.053007 0.063622 -0.000591 2.40293 5.02519 23.62627 -0.115402 0.085146 0.039376 2.45075 2.87448 18.92154 -0.010212 0.057950 0.068428 6.00816 0.07490 23.62627 -0.115402 0.085146 0.039376 6.05598 7.82477 18.92154 -0.010212 0.057950 0.068428 0.32816 0.08416 23.51565 0.160522 -0.030283 0.053112 0.45690 7.80524 18.90921 0.023216 -0.072796 -0.013051 3.93340 5.03445 23.51565 0.160522 -0.030283 0.053112 4.06214 2.85495 18.90921 0.023216 -0.072796 -0.013051 ----------------------------------------------------------------------------------- total drift: -0.003936 0.004176 -0.000243 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.2305432907 eV energy without entropy= -503.1978454812 energy(sigma->0) = -503.21419439 d Force = 0.2679602E-01[-0.140E-02, 0.550E-01] d Energy = 0.2725444E-01-0.458E-03 d Force = 0.3986973E+02[ 0.405E+02, 0.392E+02] d Ewald = 0.3987204E+02-0.231E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2823226E-01 (-0.1629332E+01) number of electron 319.9999992 magnetization augmentation part 24.2765763 magnetization free energy = -0.498198284241E+03 energy without entropy= -0.498171843909E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.7735729E-01 (-0.3460305E-01) number of electron 319.9999993 magnetization augmentation part 24.0647923 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1923 0.1923 free energy = -0.498275641534E+03 energy without entropy= -0.498212686628E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.3660332E-01 (-0.2414344E-01) number of electron 319.9999992 magnetization augmentation part 24.2973531 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5839 1.0544 0.1134 free energy = -0.498239038209E+03 energy without entropy= -0.498218659796E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.8427687E-02 (-0.1079941E-01) number of electron 319.9999992 magnetization augmentation part 24.2921852 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5101 1.1349 0.1187 0.2769 free energy = -0.498247465896E+03 energy without entropy= -0.498229795287E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.1085760E-01 (-0.8062071E-02) number of electron 319.9999992 magnetization augmentation part 24.2900754 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8222 2.0464 0.9284 0.1164 0.1979 free energy = -0.498236608293E+03 energy without entropy= -0.498216946192E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4384593E-02 (-0.2383741E-02) number of electron 319.9999992 magnetization augmentation part 24.2887820 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8614 2.1600 0.9207 0.9207 0.1165 0.1894 free energy = -0.498232223700E+03 energy without entropy= -0.498211633659E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.3563021E-02 (-0.8816152E-03) number of electron 319.9999992 magnetization augmentation part 24.2879077 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9075 2.2609 0.9914 0.9914 0.8959 0.1165 0.1886 free energy = -0.498228660679E+03 energy without entropy= -0.498207672984E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2956362E-02 (-0.5530121E-03) number of electron 319.9999992 magnetization augmentation part 24.2845394 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9692 2.3082 1.3281 1.3281 0.7576 0.7576 0.1165 0.1883 free energy = -0.498225704317E+03 energy without entropy= -0.498202770229E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2214216E-02 (-0.2878321E-03) number of electron 319.9999992 magnetization augmentation part 24.2682055 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0068 2.3637 1.4635 1.4635 0.9966 0.8877 0.5748 0.1165 0.1883 free energy = -0.498223490102E+03 energy without entropy= -0.498192507362E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.8399340E-05 (-0.1749168E-03) number of electron 319.9999992 magnetization augmentation part 24.2692178 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9917 2.3571 1.6213 1.6213 1.0164 0.9040 0.1165 0.1883 0.5500 0.5500 free energy = -0.498223481702E+03 energy without entropy= -0.498192600455E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.6152632E-04 (-0.8598969E-04) number of electron 319.9999992 magnetization augmentation part 24.2692178 magnetization free energy = -0.498223420176E+03 energy without entropy= -0.498191359623E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4826 2 -41.4826 3 -44.9295 4 -44.9295 5 -99.8334 6 -96.0996 7 -99.8334 8 -96.0976 9 -79.6577 10 -75.8339 11 -79.6577 12 -75.8367 13 -79.7731 14 -75.5059 15 -79.7731 16 -75.5019 17 -79.1487 18 -76.1800 19 -79.1486 20 -76.1798 21 -79.5045 22 -76.0802 23 -79.5045 24 -76.0770 25 -78.3059 26 -77.0436 27 -78.3060 28 -77.0436 29 -78.6018 30 -76.4524 31 -78.6019 32 -76.4522 33 -77.3602 34 -77.4944 35 -77.3600 36 -77.4947 37 -80.4721 38 -81.5570 39 -80.4722 40 -81.5570 41 -80.3898 42 -81.2120 43 -80.3898 44 -81.2120 45 -81.7147 46 -79.9771 47 -81.7147 48 -79.9772 49 -42.2275 50 -39.7497 51 -42.2276 52 -39.7501 53 -42.0595 54 -40.2136 55 -42.0595 56 -40.2134 57 -42.2764 58 -39.6763 59 -42.2764 60 -39.6764 61 -42.3198 62 -39.7874 63 -42.3198 64 -39.7867 65 -40.9448 66 -40.0288 67 -40.9447 68 -40.0284 69 -40.4237 70 -41.2001 71 -40.4238 72 -41.2003 73 -43.1610 74 -45.1237 75 -43.1610 76 -45.1237 77 -43.4845 78 -45.1313 79 -43.4845 80 -45.1313 81 -43.3107 82 -45.1811 83 -43.3107 84 -45.1811 85 -43.7923 86 -44.1361 87 -43.7923 88 -44.1361 89 -45.4875 90 -43.3294 91 -45.4875 92 -43.3294 93 -45.3493 94 -43.1380 95 -45.3493 96 -43.1380 E-fermi : -1.9647 XC(G=0): -4.3704 alpha+bet : -3.1374 Fermi energy: -1.9647301267 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2907 2.00000 2 -28.2752 2.00000 3 -26.4305 2.00000 4 -26.3986 2.00000 5 -26.1357 2.00000 6 -26.1115 2.00000 7 -25.8393 2.00000 8 -25.8318 2.00000 9 -25.1541 2.00000 10 -25.0349 2.00000 11 -24.9431 2.00000 12 -24.9388 2.00000 13 -24.5898 2.00000 14 -24.5822 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-.169E+02 0.393E+02 -.824E+01 0.126E+02 -.614E+01 0.116E+01 0.429E+01 -.152E-03 0.121E-03 0.749E-02 ----------------------------------------------------------------------------------------------- -.199E+02 0.107E+03 0.642E+02 0.178E-12 -.250E-12 0.654E-11 0.199E+02 -.107E+03 -.659E+02 0.206E-03 0.172E-01 0.163E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.10869 -0.08512 15.18398 -0.016832 -0.045004 -0.005479 3.49654 4.86517 15.18398 -0.016832 -0.045004 -0.005479 6.78712 9.11132 21.12581 -0.032959 0.037926 0.004941 3.18188 4.16102 21.12581 -0.032959 0.037926 0.004941 3.16949 8.08190 18.62383 0.093880 -0.148724 -0.183844 3.88442 1.78807 12.50589 -0.076812 -0.122889 -0.252633 6.77472 3.13160 18.62383 0.093880 -0.148724 -0.183844 0.27919 6.73836 12.50589 -0.076812 -0.122889 -0.252633 0.80373 2.27786 18.68379 0.118036 -0.068116 0.297123 6.50162 7.82153 12.29457 0.032858 -0.084583 0.037568 4.40896 7.22816 18.68379 0.118036 -0.068116 0.297123 2.89639 2.87124 12.29457 0.032858 -0.084583 0.037568 3.07403 8.84514 19.94136 0.050834 -0.060711 0.211137 3.90709 0.81186 11.43196 -0.037229 0.087962 0.217877 6.67926 3.89485 19.94136 0.050834 -0.060711 0.211137 0.30185 5.76215 11.43196 -0.037229 0.087962 0.217877 3.27225 8.98191 17.49326 -0.110016 0.175266 -0.000780 3.54273 1.09509 13.85419 0.099683 -0.077657 0.142482 6.87748 4.03161 17.49326 -0.110016 0.175266 -0.000780 -0.06251 6.04539 13.85419 0.099683 -0.077657 0.142482 1.99438 7.17178 18.56764 -0.138453 0.004694 0.208346 5.24258 2.40429 12.72436 0.133218 0.083366 -0.087094 5.59962 2.22148 18.56764 -0.138453 0.004694 0.208346 1.63734 7.35458 12.72436 0.133218 0.083366 -0.087094 1.45027 0.87537 16.34887 -0.067562 -0.195911 0.038908 5.39786 9.01632 14.29912 -0.115456 0.059799 0.073183 5.05551 5.82567 16.34887 -0.067562 -0.195911 0.038908 1.79263 4.06602 14.29912 -0.115456 0.059799 0.073183 2.30984 4.92483 16.96560 -0.022015 -0.095900 0.083325 4.85383 4.82041 13.75582 -0.216287 -0.030470 -0.016818 5.91508 -0.02546 16.96560 -0.022015 -0.095900 0.083325 1.24859 9.77071 13.75582 -0.216287 -0.030470 -0.016818 0.58682 7.83295 15.75315 0.031678 0.131889 0.078403 6.69800 1.95198 14.77015 -0.017722 -0.075336 0.145580 4.19205 2.88266 15.75315 0.031678 0.131889 0.078403 3.09276 6.90227 14.77015 -0.017722 -0.075336 0.145580 1.07076 0.50177 20.50379 -0.083336 0.164664 0.034208 1.10301 8.05966 22.41395 0.106643 -0.143081 -0.256362 4.67600 5.45206 20.50379 -0.083336 0.164664 0.034208 4.70825 3.10936 22.41395 0.106643 -0.143081 -0.256362 1.53257 5.30753 20.68154 0.066596 -0.024867 0.037236 1.95963 2.62173 21.99901 0.011504 0.013036 0.002876 5.13781 0.35724 20.68154 0.066596 -0.024867 0.037236 5.56487 7.57202 21.99901 0.011504 0.013036 0.002876 3.12911 5.35096 23.05681 0.009772 -0.198368 -0.038818 3.26081 3.00686 19.47828 0.039105 0.051577 0.123416 6.73434 0.40066 23.05681 0.009772 -0.198368 -0.038818 6.86604 7.95716 19.47828 0.039105 0.051577 0.123416 1.25950 1.32843 17.19419 -0.063320 0.041956 -0.093872 5.73421 8.57843 13.44140 -0.030618 -0.095337 -0.055249 4.86474 6.27872 17.19419 -0.063320 0.041956 -0.093872 2.12898 3.62814 13.44140 -0.030618 -0.095337 -0.055249 2.15548 0.22895 16.55046 0.062075 0.002026 0.011411 4.66462 9.65948 14.05763 0.189630 0.061075 -0.026892 5.76071 5.17925 16.55046 0.062075 0.002026 0.011411 1.05939 4.70918 14.05763 0.189630 0.061075 -0.026892 1.43301 4.49237 16.88408 0.060769 0.032948 -0.135106 5.69945 5.35077 13.76411 0.198935 0.059838 -0.065332 5.03825 9.44266 16.88408 0.060769 0.032948 -0.135106 2.09422 0.40047 13.76411 0.198935 0.059838 -0.065332 2.11299 5.81032 17.33848 0.005220 0.038564 -0.056023 5.00575 4.01203 13.20014 0.036951 -0.036944 -0.102956 5.71822 0.86003 17.33848 0.005220 0.038564 -0.056023 1.40052 8.96232 13.20014 0.036951 -0.036944 -0.102956 1.53527 7.72481 15.48002 -0.133454 0.075026 0.153384 6.19817 2.05895 13.88100 -0.120075 0.038625 -0.139222 5.14050 2.77452 15.48002 -0.133454 0.075026 0.153384 2.59293 7.00925 13.88100 -0.120075 0.038625 -0.139222 0.15376 7.16289 15.14076 -0.046307 -0.092707 -0.115132 0.33260 2.44133 14.67175 -0.013500 0.097340 -0.051350 3.75900 2.21260 15.14076 -0.046307 -0.092707 -0.115132 3.93783 7.39162 14.67175 -0.013500 0.097340 -0.051350 0.87216 1.16225 19.73440 0.014594 -0.133962 0.104768 0.79835 7.12759 22.47543 0.058418 0.133574 -0.048832 4.47739 6.11255 19.73440 0.014594 -0.133962 0.104768 4.40359 2.17729 22.47543 0.058418 0.133574 -0.048832 1.84485 9.83682 20.17884 0.095072 -0.035238 0.036080 2.04100 7.99027 22.12624 -0.251381 0.069832 -0.160061 5.45009 4.88652 20.17884 0.095072 -0.035238 0.036080 5.64624 3.03998 22.12624 -0.251381 0.069832 -0.160061 0.74058 4.74761 20.38240 0.026737 0.118591 -0.075649 1.10292 2.81019 22.42705 0.066229 0.031016 0.032103 4.34581 -0.20268 20.38240 0.026737 0.118591 -0.075649 4.70816 7.76048 22.42705 0.066229 0.031016 0.032103 1.64765 5.99487 19.97644 0.079283 0.028098 -0.128824 1.76831 1.81234 21.43337 -0.063428 0.015949 -0.031490 5.25288 1.04457 19.97644 0.079283 0.028098 -0.128824 5.37355 6.76263 21.43337 -0.063428 0.015949 -0.031490 2.40168 5.02869 23.62718 -0.064919 0.116808 -0.006261 2.45207 2.88216 18.92258 -0.024518 0.052157 0.043799 6.00692 0.07840 23.62718 -0.064919 0.116808 -0.006261 6.05731 7.83245 18.92258 -0.024518 0.052157 0.043799 0.32817 0.08035 23.51442 0.078115 0.005423 0.001052 0.45974 7.80574 18.91139 -0.019636 -0.063222 0.014873 3.93340 5.03065 23.51442 0.078115 0.005423 0.001052 4.06498 2.85544 18.91139 -0.019636 -0.063222 0.014873 ----------------------------------------------------------------------------------- total drift: -0.001875 -0.001136 -0.027017 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.2860855497 eV energy without entropy= -503.2540249973 energy(sigma->0) = -503.27005527 d Force = 0.5539942E-01[ 0.387E-01, 0.721E-01] d Energy = 0.5554226E-01-0.143E-03 d Force = 0.2621803E+02[ 0.265E+02, 0.259E+02] d Ewald = 0.2621917E+02-0.113E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.055542 1 .order -0.055399 -0.072142 -0.038656 (g-gl).g = 0.283E+00 g.g = 0.285E+00 gl.gl = 0.237E+00 g(Force) = 0.285E+00 g(Stress)= 0.000E+00 ortho =-0.324E-02 gamma = 1.19394 trial = 0.25683 opt step = 0.55332 (harmonic = 0.55332) maximal distance =0.03150808 next E = -503.308255 (d E = -0.07771) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1509591E-01 (-0.2172257E+01) number of electron 320.0000015 magnetization augmentation part 24.2558759 magnetization free energy = -0.498208385790E+03 energy without entropy= -0.498181452244E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.6233771E-01 (-0.4547554E-01) number of electron 320.0000016 magnetization augmentation part 24.1100040 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3415 0.3415 free energy = -0.498270723499E+03 energy without entropy= -0.498208068474E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.3863448E-02 (-0.4752895E-02) number of electron 320.0000015 magnetization augmentation part 24.2843435 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6274 1.0794 0.1754 free energy = -0.498266860052E+03 energy without entropy= -0.498246414871E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.2864441E-02 (-0.7997585E-02) number of electron 320.0000015 magnetization augmentation part 24.2741838 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5466 1.1487 0.2056 0.2853 free energy = -0.498269724493E+03 energy without entropy= -0.498251915388E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.5510437E-02 (-0.1266836E-01) number of electron 320.0000015 magnetization augmentation part 24.2721901 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8218 1.9925 0.9224 0.2006 0.1716 free energy = -0.498264214056E+03 energy without entropy= -0.498245766588E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.9560350E-02 (-0.2200336E-02) number of electron 320.0000015 magnetization augmentation part 24.2697743 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8943 2.1268 0.9888 0.9888 0.1939 0.1732 free energy = -0.498254653706E+03 energy without entropy= -0.498233954818E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.5326760E-02 (-0.3119424E-03) number of electron 320.0000015 magnetization augmentation part 24.2693293 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9635 2.2398 1.1478 1.1478 0.8784 0.1946 0.1725 free energy = -0.498249326946E+03 energy without entropy= -0.498228580826E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.4857615E-02 (-0.1969981E-03) number of electron 320.0000015 magnetization augmentation part 24.2658030 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0834 2.3491 1.5696 1.5696 0.8644 0.8644 0.1945 0.1725 free energy = -0.498244469332E+03 energy without entropy= -0.498221855948E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.8059671E-03 (-0.2290890E-03) number of electron 320.0000015 magnetization augmentation part 24.2097489 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9551 2.3553 1.4767 1.4767 0.8801 0.8801 0.1726 0.1933 0.2063 free energy = -0.498245275299E+03 energy without entropy= -0.498200366264E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1687689E-02 (-0.2129775E-03) number of electron 320.0000015 magnetization augmentation part 24.2643909 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0154 2.2480 1.7756 1.7756 0.9281 0.9281 0.1726 0.1943 0.5580 0.5580 free energy = -0.498243587610E+03 energy without entropy= -0.498219469749E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.9842413E-03 (-0.2094822E-04) number of electron 320.0000015 magnetization augmentation part 24.2551024 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0656 2.3050 1.8877 1.8877 1.2521 1.0013 0.7810 0.7810 0.1943 0.1726 0.3933 free energy = -0.498242603369E+03 energy without entropy= -0.498214000935E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1182166E-04 (-0.6702716E-05) number of electron 320.0000015 magnetization augmentation part 24.2551024 magnetization free energy = -0.498242615190E+03 energy without entropy= -0.498208292023E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4563 2 -41.4563 3 -44.9330 4 -44.9330 5 -99.8402 6 -96.0909 7 -99.8402 8 -96.0908 9 -79.6456 10 -75.7751 11 -79.6456 12 -75.7756 13 -79.7955 14 -75.5423 15 -79.7955 16 -75.5419 17 -79.1631 18 -76.1681 19 -79.1631 20 -76.1678 21 -79.4968 22 -76.0732 23 -79.4969 24 -76.0729 25 -78.2850 26 -77.0167 27 -78.2850 28 -77.0167 29 -78.5882 30 -76.4304 31 -78.5882 32 -76.4304 33 -77.3598 34 -77.4665 35 -77.3599 36 -77.4661 37 -80.4594 38 -81.5409 39 -80.4594 40 -81.5409 41 -80.3513 42 -81.2463 43 -80.3513 44 -81.2463 45 -81.7398 46 -79.9563 47 -81.7398 48 -79.9563 49 -42.1993 50 -39.6753 51 -42.1993 52 -39.6755 53 -42.0528 54 -40.2202 55 -42.0528 56 -40.2202 57 -42.2722 58 -39.6283 59 -42.2722 60 -39.6283 61 -42.2950 62 -39.7467 63 -42.2951 64 -39.7466 65 -40.9231 66 -39.9763 67 -40.9232 68 -39.9761 69 -40.4213 70 -41.1372 71 -40.4214 72 -41.1372 73 -43.2004 74 -45.0542 75 -43.2004 76 -45.0542 77 -43.4671 78 -45.0543 79 -43.4671 80 -45.0543 81 -43.2611 82 -45.2031 83 -43.2611 84 -45.2031 85 -43.7388 86 -44.1812 87 -43.7388 88 -44.1812 89 -45.4905 90 -43.3225 91 -45.4905 92 -43.3225 93 -45.3394 94 -43.1018 95 -45.3394 96 -43.1018 E-fermi : -1.9699 XC(G=0): -4.3731 alpha+bet : -3.1374 Fermi energy: -1.9699292958 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2651 2.00000 2 -28.2492 2.00000 3 -26.4307 2.00000 4 -26.4022 2.00000 5 -26.0820 2.00000 6 -26.0635 2.00000 7 -25.8686 2.00000 8 -25.8584 2.00000 9 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-------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77998.62473 77797.19873-84425.58737 -116.58007 689.06187 67.45811 Hartree 82669.42000 82843.92692-76888.08539 -101.48211 365.91003 122.72061 E(xc) -1467.76386 -1470.20199 -1471.99197 -0.34549 1.76872 -0.15845 Local ************************156969.51056 222.22769 -983.31113 -217.97696 n-local -843.90118 -841.80809 -848.31919 1.05384 3.04779 -0.91867 augment 202.72469 213.69919 218.55851 -0.29560 -4.70528 1.95176 Kinetic 6005.20728 6155.74134 6234.73883 -4.89392 -70.20490 28.44371 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.52567 -6.75852 -5.98989 -0.03511 0.29150 0.01766 ------------------------------------------------------------------------------------- Total -2.23602 -4.62417 -4.42727 -0.35077 1.85858 1.53776 in kB -1.93013 -3.99160 -3.82163 -0.30278 1.60433 1.32740 external pressure = -3.25 kB Pullay stress = 0.00 kB VOLUME and 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-.222E+03 0.744E+02 -.198E+02 0.225E+03 -.679E+01 0.261E+01 -.367E+01 0.938E-02 -.194E-02 0.307E-02 -.329E+02 0.745E+01 -.170E+02 0.390E+02 -.873E+01 0.128E+02 -.610E+01 0.122E+01 0.424E+01 -.379E-03 0.896E-04 -.504E-01 ----------------------------------------------------------------------------------------------- -.184E+02 0.104E+03 0.773E+02 0.568E-12 0.258E-12 0.220E-11 0.183E+02 -.104E+03 -.646E+02 0.542E-01 -.393E-01 -.128E+02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.10815 -0.09090 15.17901 -0.048214 -0.011553 0.041795 3.49708 4.85940 15.17901 -0.048214 -0.011553 0.041795 6.78412 9.11068 21.13472 -0.013537 0.090762 -0.062740 3.17888 4.16038 21.13472 -0.013537 0.090762 -0.062740 3.16886 8.08023 18.63473 0.044164 -0.336109 -0.146042 3.88486 1.78047 12.50499 -0.354800 0.476158 0.105093 6.77409 3.12994 18.63473 0.044164 -0.336109 -0.146042 0.27963 6.73076 12.50499 -0.354800 0.476158 0.105093 0.80557 2.27456 18.68270 0.008793 0.067872 0.328059 6.49396 7.82163 12.29844 0.261323 -0.317930 0.049645 4.41080 7.22485 18.68270 0.008793 0.067872 0.328059 2.88873 2.87133 12.29844 0.261323 -0.317930 0.049645 3.07350 8.84163 19.95718 0.085721 -0.159068 0.145833 3.90161 0.81157 11.43705 -0.026622 -0.222561 -0.134324 6.67873 3.89134 19.95718 0.085721 -0.159068 0.145833 0.29637 5.76187 11.43705 -0.026622 -0.222561 -0.134324 3.26144 8.98524 17.51014 -0.089883 0.234083 -0.061302 3.54512 1.09432 13.85712 0.089284 -0.117651 0.134828 6.86668 4.03494 17.51014 -0.089883 0.234083 -0.061302 -0.06012 6.04461 13.85712 0.089284 -0.117651 0.134828 1.99365 7.16315 18.57618 -0.025431 0.131635 0.239032 5.23973 2.40404 12.72177 0.171294 0.083444 -0.089601 5.59888 2.21286 18.57618 -0.025431 0.131635 0.239032 1.63450 7.35434 12.72177 0.171294 0.083444 -0.089601 1.44388 0.87239 16.34943 -0.051922 -0.177407 0.052994 5.39183 9.01196 14.30182 0.009252 -0.014177 0.066116 5.04912 5.82268 16.34943 -0.051922 -0.177407 0.052994 1.78659 4.06167 14.30182 0.009252 -0.014177 0.066116 2.30801 4.92108 16.96913 -0.057013 -0.054268 0.071316 4.84683 4.82141 13.75011 -0.054275 -0.027887 -0.072763 5.91324 -0.02921 16.96913 -0.057013 -0.054268 0.071316 1.24159 9.77170 13.75011 -0.054275 -0.027887 -0.072763 0.59275 7.83752 15.75080 0.103193 0.080564 0.049219 6.70243 1.94613 14.76747 -0.025045 0.043954 0.012386 4.19799 2.88722 15.75080 0.103193 0.080564 0.049219 3.09720 6.89642 14.76747 -0.025045 0.043954 0.012386 1.07118 0.50175 20.50291 -0.017479 0.052485 0.184211 1.11041 8.05949 22.42748 0.195868 -0.334891 -0.365660 4.67641 5.45205 20.50291 -0.017479 0.052485 0.184211 4.71565 3.10920 22.42748 0.195868 -0.334891 -0.365660 1.53611 5.31722 20.67330 -0.049933 -0.172451 0.047721 1.95925 2.62592 21.99827 -0.017545 0.056773 0.061420 5.14134 0.36693 20.67330 -0.049933 -0.172451 0.047721 5.56449 7.57621 21.99827 -0.017545 0.056773 0.061420 3.12856 5.35022 23.05293 0.051622 -0.271542 0.084244 3.26195 3.01594 19.47831 0.103842 0.041920 0.139043 6.73380 0.39992 23.05293 0.051622 -0.271542 0.084244 6.86718 7.96624 19.47831 0.103842 0.041920 0.139043 1.25667 1.33346 17.19182 -0.066825 0.023570 -0.114038 5.73653 8.57460 13.44288 -0.065407 -0.094419 -0.019641 4.86191 6.28375 17.19182 -0.066825 0.023570 -0.114038 2.13129 3.62431 13.44288 -0.065407 -0.094419 -0.019641 2.15095 0.22951 16.55375 0.059744 -0.003230 0.014053 4.66885 9.66174 14.05830 0.104438 0.101187 -0.052089 5.75619 5.17980 16.55375 0.059744 -0.003230 0.014053 1.06362 4.71144 14.05830 0.104438 0.101187 -0.052089 1.42813 4.49794 16.87502 0.073293 0.014177 -0.132402 5.69852 5.34801 13.76115 0.094497 0.003599 -0.060845 5.03337 9.44824 16.87502 0.073293 0.014177 -0.132402 2.09328 0.39772 13.76115 0.094497 0.003599 -0.060845 2.11057 5.80993 17.33616 0.033469 0.004499 -0.065014 5.00005 4.00548 13.20269 0.031884 0.021628 -0.089394 5.71580 0.85964 17.33616 0.033469 0.004499 -0.065014 1.39481 8.95577 13.20269 0.031884 0.021628 -0.089394 1.54132 7.72843 15.47192 -0.182878 0.086911 0.187326 6.20041 2.06076 13.87610 -0.072017 -0.000986 -0.036340 5.14655 2.77813 15.47192 -0.182878 0.086911 0.187326 2.59518 7.01106 13.87610 -0.072017 -0.000986 -0.036340 0.16144 7.16078 15.14427 -0.067654 -0.079652 -0.122716 0.33451 2.44507 14.67029 -0.085037 0.030926 -0.034698 3.76667 2.21048 15.14427 -0.067654 -0.079652 -0.122716 3.93974 7.39537 14.67029 -0.085037 0.030926 -0.034698 0.87764 1.15982 19.73794 -0.023973 -0.070024 -0.009160 0.80113 7.12203 22.46425 0.154015 0.329124 -0.048705 4.48287 6.11011 19.73794 -0.023973 -0.070024 -0.009160 4.40637 2.17174 22.46425 0.154015 0.329124 -0.048705 1.84986 9.83694 20.18559 0.048080 -0.013772 0.035694 2.04160 7.99559 22.10166 -0.430467 0.064337 -0.074833 5.45510 4.88665 20.18559 0.048080 -0.013772 0.035694 5.64684 3.04530 22.10166 -0.430467 0.064337 -0.074833 0.74236 4.74980 20.38109 0.117316 0.190348 -0.023415 1.10437 2.81129 22.43310 0.088985 0.027381 0.020222 4.34760 -0.20049 20.38109 0.117316 0.190348 -0.023415 4.70960 7.76158 22.43310 0.088985 0.027381 0.020222 1.65083 5.99014 19.95449 0.111086 0.076383 -0.144857 1.76732 1.81862 21.43308 -0.075005 -0.040731 -0.067113 5.25607 1.03984 19.95449 0.111086 0.076383 -0.144857 5.37256 6.76891 21.43308 -0.075005 -0.040731 -0.067113 2.40025 5.03273 23.62823 -0.021529 0.147377 -0.051596 2.45361 2.89103 18.92379 -0.041206 0.045346 0.014821 6.00549 0.08244 23.62823 -0.021529 0.147377 -0.051596 6.05884 7.84132 18.92379 -0.041206 0.045346 0.014821 0.32817 0.07596 23.51301 -0.006787 0.045449 -0.053401 0.46302 7.80631 18.91392 -0.070680 -0.051582 0.047620 3.93341 5.02625 23.51301 -0.006787 0.045449 -0.053401 4.06825 2.85602 18.91392 -0.070680 -0.051582 0.047620 ----------------------------------------------------------------------------------- total drift: -0.014011 -0.003031 -0.076420 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.3078135173 eV energy without entropy= -503.2734903504 energy(sigma->0) = -503.29065193 d Force = 0.2099193E-01[-0.264E-02, 0.446E-01] d Energy = 0.2172797E-01-0.736E-03 d Force = 0.3101655E+02[ 0.314E+02, 0.306E+02] d Ewald = 0.3101865E+02-0.210E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2087592E-01 (-0.1816513E+01) number of electron 320.0000024 magnetization augmentation part 24.2485120 magnetization free energy = -0.498263479287E+03 energy without entropy= -0.498236212324E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4088746E-01 (-0.3868185E-01) number of electron 320.0000024 magnetization augmentation part 24.1848839 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5193 0.5193 free energy = -0.498304366745E+03 energy without entropy= -0.498256847099E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.2180937E-01 (-0.3983943E-01) number of electron 320.0000024 magnetization augmentation part 24.2726605 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6391 1.0570 0.2212 free energy = -0.498326176118E+03 energy without entropy= -0.498308559434E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.1611500E-01 (-0.8230065E-02) number of electron 320.0000024 magnetization augmentation part 24.2664051 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5755 1.1558 0.2980 0.2726 free energy = -0.498310061119E+03 energy without entropy= -0.498290182565E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2204856E-02 (-0.8973521E-02) number of electron 320.0000024 magnetization augmentation part 24.2607561 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8157 1.7665 0.9397 0.3604 0.1964 free energy = -0.498307856263E+03 energy without entropy= -0.498289727912E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.9599559E-02 (-0.7626303E-02) number of electron 320.0000024 magnetization augmentation part 24.2578177 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8175 1.8160 0.8830 0.8830 0.3167 0.1888 free energy = -0.498298256704E+03 energy without entropy= -0.498278098681E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.4311281E-02 (-0.5143955E-03) number of electron 320.0000024 magnetization augmentation part 24.2490790 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8377 2.0123 0.8885 0.8123 0.8123 0.3118 0.1886 free energy = -0.498293945423E+03 energy without entropy= -0.498267802406E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2121245E-03 (-0.5459923E-04) number of electron 320.0000024 magnetization augmentation part 24.2398232 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9361 2.2313 0.9870 0.9870 0.9219 0.9219 0.3151 0.1886 free energy = -0.498293733299E+03 energy without entropy= -0.498263059667E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1618310E-03 (-0.4985684E-03) number of electron 320.0000024 magnetization augmentation part 24.2497222 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9977 2.4096 1.0596 1.0596 1.2101 1.0764 0.6621 0.1886 0.3152 free energy = -0.498293895130E+03 energy without entropy= -0.498267421681E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2372629E-03 (-0.3777596E-03) number of electron 320.0000024 magnetization augmentation part 24.2423465 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0050 2.4085 1.6457 1.0252 1.0252 1.0110 0.1886 0.3152 0.8493 0.5761 free energy = -0.498293657867E+03 energy without entropy= -0.498263692801E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.8963318E-04 (-0.9838281E-04) number of electron 320.0000024 magnetization augmentation part 24.2423465 magnetization free energy = -0.498293568234E+03 energy without entropy= -0.498263627660E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4429 2 -41.4428 3 -44.9306 4 -44.9306 5 -99.8545 6 -96.0877 7 -99.8545 8 -96.0890 9 -79.6850 10 -75.8106 11 -79.6851 12 -75.8094 13 -79.7548 14 -75.5184 15 -79.7548 16 -75.5195 17 -79.1660 18 -76.1640 19 -79.1660 20 -76.1648 21 -79.5358 22 -76.0505 23 -79.5357 24 -76.0514 25 -78.2813 26 -77.0114 27 -78.2814 28 -77.0111 29 -78.5995 30 -76.4063 31 -78.5995 32 -76.4062 33 -77.3662 34 -77.4353 35 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-.207E-03 0.816E-04 -.364E-02 -.678E+02 0.172E+02 -.222E+03 0.746E+02 -.198E+02 0.226E+03 -.682E+01 0.261E+01 -.368E+01 0.874E-03 -.665E-04 0.126E-02 -.326E+02 0.799E+01 -.169E+02 0.386E+02 -.931E+01 0.127E+02 -.608E+01 0.127E+01 0.423E+01 -.201E-03 -.129E-03 -.433E-02 ----------------------------------------------------------------------------------------------- -.195E+02 0.103E+03 0.665E+02 -.711E-14 0.803E-12 -.671E-12 0.195E+02 -.103E+03 -.656E+02 0.133E-01 0.702E-02 -.909E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.10844 -0.09584 15.17555 -0.053797 0.023162 0.062784 3.49679 4.85445 15.17555 -0.053797 0.023162 0.062784 6.78144 9.11154 21.14111 0.000117 0.120587 -0.100709 3.17620 4.16124 21.14111 0.000117 0.120587 -0.100709 3.16901 8.07374 18.64148 -0.009399 -0.005829 -0.010498 3.87981 1.78146 12.50586 -0.073039 0.219402 0.052584 6.77425 3.12344 18.64148 -0.009399 -0.005829 -0.010498 0.27458 6.73176 12.50586 -0.073039 0.219402 0.052584 0.80722 2.27287 18.68681 -0.010122 0.095488 0.264725 6.49163 7.81685 12.30240 0.116673 -0.166508 0.052715 4.41245 7.22317 18.68681 -0.010122 0.095488 0.264725 2.88639 2.86656 12.30240 0.116673 -0.166508 0.052715 3.07437 8.83632 19.97245 0.094066 -0.276665 -0.019701 3.89668 0.80794 11.43920 -0.028632 -0.112413 -0.012797 6.67960 3.88602 19.97245 0.094066 -0.276665 -0.019701 0.29145 5.75824 11.43920 -0.028632 -0.112413 -0.012797 3.25116 8.99155 17.52313 -0.061154 0.074929 0.047370 3.54845 1.09189 13.86159 0.063148 -0.070460 0.102769 6.85639 4.04125 17.52313 -0.061154 0.074929 0.047370 -0.05679 6.04218 13.86159 0.063148 -0.070460 0.102769 1.99265 7.15805 18.58687 0.001043 0.101114 0.192567 5.24000 2.40511 12.71827 0.052104 0.041255 -0.076082 5.59789 2.20775 18.58687 0.001043 0.101114 0.192567 1.63476 7.35541 12.71827 0.052104 0.041255 -0.076082 1.43782 0.86722 16.35070 -0.069743 -0.132652 0.034939 5.38699 9.00816 14.30507 0.125080 -0.103963 -0.013639 5.04306 5.81752 16.35070 -0.069743 -0.132652 0.034939 1.78176 4.05786 14.30507 0.125080 -0.103963 -0.013639 2.30562 4.91716 16.97312 -0.000074 0.013331 0.067607 4.84023 4.82180 13.74428 0.135121 0.035730 -0.103192 5.91086 -0.03313 16.97312 -0.000074 0.013331 0.067607 1.23499 9.77210 13.74428 0.135121 0.035730 -0.103192 0.59922 7.84251 15.74962 -0.089510 -0.040718 -0.000429 6.70570 1.94197 14.76545 -0.056845 0.117347 -0.095238 4.20445 2.89222 15.74962 -0.089510 -0.040718 -0.000429 3.10047 6.89227 14.76545 -0.056845 0.117347 -0.095238 1.07125 0.50255 20.50499 0.082716 -0.045061 0.248658 1.11950 8.05425 22.43306 -0.008344 -0.102409 -0.323041 4.67649 5.45284 20.50499 0.082716 -0.045061 0.248658 4.72474 3.10395 22.43306 -0.008344 -0.102409 -0.323041 1.53827 5.32259 20.66723 0.003619 -0.042912 -0.065038 1.95868 2.63024 21.99859 0.005049 0.010755 0.037186 5.14350 0.37229 20.66723 0.003619 -0.042912 -0.065038 5.56391 7.58053 21.99859 0.005049 0.010755 0.037186 3.12890 5.34546 23.05102 0.037034 -0.246539 0.053807 3.26447 3.02407 19.48046 0.020570 0.011342 0.074082 6.73414 0.39517 23.05102 0.037034 -0.246539 0.053807 6.86970 7.97437 19.48046 0.020570 0.011342 0.074082 1.25332 1.33797 17.18812 -0.058196 0.004502 -0.112861 5.73744 8.57000 13.44380 -0.112936 -0.047308 0.071107 4.85856 6.28826 17.18812 -0.058196 0.004502 -0.112861 2.13220 3.61971 13.44380 -0.112936 -0.047308 0.071107 2.14813 0.22992 16.55668 0.074683 -0.027263 0.032092 4.67394 9.66515 14.05805 0.037052 0.129663 -0.070404 5.75337 5.18021 16.55668 0.074683 -0.027263 0.032092 1.06870 4.71485 14.05805 0.037052 0.129663 -0.070404 1.42522 4.50275 16.86553 0.004243 -0.027191 -0.131465 5.69919 5.34579 13.75779 -0.054455 -0.080762 -0.051107 5.03045 9.45305 16.86553 0.004243 -0.027191 -0.131465 2.09395 0.39550 13.75779 -0.054455 -0.080762 -0.051107 2.10909 5.80968 17.33325 0.040152 -0.031387 -0.073276 4.99583 4.00041 13.20343 0.035836 0.043669 -0.087100 5.71432 0.85938 17.33325 0.040152 -0.031387 -0.073276 1.39059 8.95070 13.20343 0.035836 0.043669 -0.087100 1.54352 7.73273 15.46811 -0.047633 0.078895 0.155780 6.20116 2.06224 13.87151 -0.040324 -0.031665 0.046487 5.14876 2.78244 15.46811 -0.047633 0.078895 0.155780 2.59593 7.01253 13.87151 -0.040324 -0.031665 0.046487 0.16674 7.15782 15.14529 -0.016143 0.014233 -0.052719 0.33479 2.44863 14.66855 -0.118770 -0.011652 -0.023192 3.77197 2.20752 15.14529 -0.016143 0.014233 -0.052719 3.94002 7.39893 14.66855 -0.118770 -0.011652 -0.023192 0.88179 1.15674 19.74072 -0.051872 -0.036038 -0.058470 0.80577 7.12247 22.45428 0.130983 0.154665 -0.047440 4.48702 6.10703 19.74072 -0.051872 -0.036038 -0.058470 4.41101 2.17218 22.45428 0.130983 0.154665 -0.047440 1.85473 9.83683 20.19170 -0.009733 0.007910 0.054556 2.03553 8.00096 22.08025 -0.209285 0.018597 -0.150003 5.45996 4.88654 20.19170 -0.009733 0.007910 0.054556 5.64076 3.05067 22.08025 -0.209285 0.018597 -0.150003 0.74562 4.75451 20.37965 0.068196 0.144480 -0.020214 1.10692 2.81261 22.43839 0.060886 0.030313 0.024261 4.35086 -0.19579 20.37965 0.068196 0.144480 -0.020214 4.71216 7.76291 22.43839 0.060886 0.030313 0.024261 1.65516 5.98740 19.93418 0.112042 -0.020341 0.003529 1.76536 1.82318 21.43181 -0.073010 -0.020459 -0.048836 5.26039 1.03711 19.93418 0.112042 -0.020341 0.003529 5.37059 6.77347 21.43181 -0.073010 -0.020459 -0.048836 2.39874 5.03831 23.62831 -0.011377 0.139990 -0.038343 2.45424 2.89904 18.92501 0.042860 0.058107 0.067948 6.00398 0.08801 23.62831 -0.011377 0.139990 -0.038343 6.05948 7.84933 18.92501 0.042860 0.058107 0.067948 0.32807 0.07303 23.51103 0.006775 0.025466 -0.028442 0.46464 7.80600 18.91673 -0.085652 -0.034736 0.066683 3.93331 5.02332 23.51103 0.006775 0.025466 -0.028442 4.06987 2.85571 18.91673 -0.085652 -0.034736 0.066683 ----------------------------------------------------------------------------------- total drift: -0.001292 -0.008300 -0.020364 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.3625245836 eV energy without entropy= -503.3325840103 energy(sigma->0) = -503.34755430 d Force = 0.5452736E-01[ 0.370E-01, 0.720E-01] d Energy = 0.5471107E-01-0.184E-03 d Force = 0.2869202E+02[ 0.290E+02, 0.284E+02] d Ewald = 0.2869162E+02 0.403E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.054711 1 .order -0.054527 -0.072014 -0.037041 (g-gl).g = 0.220E+00 g.g = 0.235E+00 gl.gl = 0.285E+00 g(Force) = 0.235E+00 g(Stress)= 0.000E+00 ortho =-0.891E-02 gamma = 0.77348 trial = 0.31613 opt step = 0.65096 (harmonic = 0.65096) maximal distance =0.03144452 next E = -503.381956 (d E = -0.07414) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1774230E-01 (-0.2036155E+01) number of electron 320.0000030 magnetization augmentation part 24.2406907 magnetization free energy = -0.498275915563E+03 energy without entropy= -0.498250617784E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4196433E-01 (-0.4219062E-01) number of electron 320.0000029 magnetization augmentation part 24.1868146 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7107 0.7107 free energy = -0.498317879890E+03 energy without entropy= -0.498271986661E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.1598277E-01 (-0.1164010E-01) number of electron 320.0000030 magnetization augmentation part 24.2642727 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6615 1.0374 0.2856 free energy = -0.498333862662E+03 energy without entropy= -0.498315951473E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.2681601E-02 (-0.2701390E-01) number of electron 320.0000030 magnetization augmentation part 24.2548500 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5855 1.1690 0.2938 0.2938 free energy = -0.498336544263E+03 energy without entropy= -0.498318916886E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1743794E-01 (-0.4187018E-02) number of electron 320.0000030 magnetization augmentation part 24.2495886 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8106 1.6587 0.8749 0.4838 0.2251 free energy = -0.498319106322E+03 energy without entropy= -0.498298446596E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.6801582E-02 (-0.6890978E-03) number of electron 320.0000030 magnetization augmentation part 24.2463189 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9050 1.8910 0.9792 0.9792 0.4498 0.2255 free energy = -0.498312304740E+03 energy without entropy= -0.498291225495E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2559628E-02 (-0.2151755E-03) number of electron 320.0000030 magnetization augmentation part 24.2306453 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9075 2.0950 0.9625 0.8744 0.8744 0.4135 0.2253 free energy = -0.498309745112E+03 energy without entropy= -0.498280379960E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.3701876E-03 (-0.7006927E-03) number of electron 320.0000030 magnetization augmentation part 24.2411937 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8833 2.1478 0.8994 0.8994 0.8003 0.8003 0.2249 0.4111 free energy = -0.498310115299E+03 energy without entropy= -0.498285284396E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5061088E-03 (-0.4105140E-03) number of electron 320.0000030 magnetization augmentation part 24.2360318 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9883 2.2242 1.3294 1.3294 0.9364 0.9364 0.2247 0.5357 0.3900 free energy = -0.498309609191E+03 energy without entropy= -0.498282115925E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.2484464E-03 (-0.3664709E-03) number of electron 320.0000030 magnetization augmentation part 24.2345077 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0499 2.3485 1.6252 1.6252 0.9899 0.8689 0.8689 0.2247 0.5080 0.3902 free energy = -0.498309857637E+03 energy without entropy= -0.498281775624E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.6395439E-04 (-0.6966759E-03) number of electron 320.0000030 magnetization augmentation part 24.2390184 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0265 2.5332 1.7590 1.1689 1.1689 1.0713 0.7436 0.7436 0.2247 0.4622 0.3893 free energy = -0.498309793683E+03 energy without entropy= -0.498283631067E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.2126659E-03 (-0.1348265E-03) number of electron 320.0000030 magnetization augmentation part 24.2342808 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9900 2.5215 1.7003 1.2295 1.2295 1.0722 0.8411 0.8411 0.2246 0.4782 0.3757 0.3757 free energy = -0.498309581017E+03 energy without entropy= -0.498281075059E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2057022E-05 (-0.2204093E-05) number of electron 320.0000030 magnetization augmentation part 24.2342808 magnetization free energy = -0.498309583074E+03 energy without entropy= -0.498281060159E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4272 2 -41.4272 3 -44.9291 4 -44.9291 5 -99.8709 6 -96.0826 7 -99.8708 8 -96.0830 9 -79.7276 10 -75.8452 11 -79.7277 12 -75.8446 13 -79.7133 14 -75.4897 15 -79.7133 16 -75.4903 17 -79.1694 18 -76.1570 19 -79.1694 20 -76.1568 21 -79.5781 22 -76.0234 23 -79.5781 24 -76.0240 25 -78.2768 26 -77.0029 27 -78.2768 28 -77.0029 29 -78.6108 30 -76.3776 31 -78.6108 32 -76.3777 33 -77.3704 34 -77.4006 35 -77.3703 36 -77.4007 37 -80.4464 38 -81.5213 39 -80.4464 40 -81.5213 41 -80.2809 42 -81.2702 43 -80.2809 44 -81.2702 45 -81.7856 46 -79.9504 47 -81.7856 48 -79.9504 49 -42.2088 50 -39.6027 51 -42.2088 52 -39.6026 53 -42.0730 54 -40.2269 55 -42.0731 56 -40.2268 57 -42.3371 58 -39.4966 59 -42.3371 60 -39.4967 61 -42.3131 62 -39.6658 63 -42.3131 64 -39.6658 65 -41.0034 66 -39.8435 67 -41.0033 68 -39.8436 69 -40.3314 70 -41.0425 71 -40.3313 72 -41.0427 73 -43.2858 74 -45.1503 75 -43.2858 76 -45.1503 77 -43.3739 78 -45.1373 79 -43.3739 80 -45.1373 81 -43.2376 82 -45.2553 83 -43.2376 84 -45.2553 85 -43.5395 86 -44.1756 87 -43.5395 88 -44.1756 89 -45.5546 90 -43.2860 91 -45.5546 92 -43.2860 93 -45.4089 94 -43.1039 95 -45.4089 96 -43.1039 E-fermi : -1.9550 XC(G=0): -4.3679 alpha+bet : -3.1374 Fermi energy: -1.9550379639 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2249 2.00000 2 -28.2084 2.00000 3 -26.4882 2.00000 4 -26.4608 2.00000 5 -26.1443 2.00000 6 -26.1250 2.00000 7 -25.8959 2.00000 8 -25.8875 2.00000 9 -25.1145 2.00000 10 -24.9999 2.00000 11 -24.8557 2.00000 12 -24.8488 2.00000 13 -24.5438 2.00000 14 -24.5326 2.00000 15 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-.167E+02 0.383E+02 -.991E+01 0.125E+02 -.606E+01 0.134E+01 0.421E+01 -.135E-03 -.919E-04 -.891E-02 ----------------------------------------------------------------------------------------------- -.207E+02 0.102E+03 0.690E+02 0.119E-11 -.282E-12 0.293E-11 0.207E+02 -.102E+03 -.669E+02 0.245E-01 -.109E-01 -.211E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.10875 -0.10107 15.17189 -0.059500 0.060381 0.085321 3.49649 4.84922 15.17189 -0.059500 0.060381 0.085321 6.77860 9.11244 21.14787 0.011793 0.152778 -0.138970 3.17337 4.16215 21.14787 0.011793 0.152778 -0.138970 3.16917 8.06685 18.64864 -0.065953 0.342854 0.118502 3.87446 1.78252 12.50677 0.240086 -0.058993 0.043297 6.77441 3.11656 18.64864 -0.065953 0.342854 0.118502 0.26923 6.73281 12.50677 0.240086 -0.058993 0.043297 0.80897 2.27108 18.69115 -0.030392 0.124181 0.197310 6.48915 7.81180 12.30658 -0.056416 0.018378 0.040767 4.41420 7.22138 18.69115 -0.030392 0.124181 0.197310 2.88392 2.86150 12.30658 -0.056416 0.018378 0.040767 3.07529 8.83068 19.98862 0.101343 -0.392873 -0.187613 3.89146 0.80410 11.44147 -0.031119 -0.020278 0.075461 6.68053 3.88039 19.98862 0.101343 -0.392873 -0.187613 0.28623 5.75439 11.44147 -0.031119 -0.020278 0.075461 3.24027 8.99824 17.53689 -0.028974 -0.100443 0.165796 3.55198 1.08931 13.86633 0.035230 -0.019749 0.069101 6.84550 4.04794 17.53689 -0.028974 -0.100443 0.165796 -0.05326 6.03960 13.86633 0.035230 -0.019749 0.069101 1.99160 7.15264 18.59819 0.028761 0.070892 0.139053 5.24028 2.40625 12.71456 -0.065839 0.000392 -0.068948 5.59684 2.20234 18.59819 0.028761 0.070892 0.139053 1.63504 7.35654 12.71456 -0.065839 0.000392 -0.068948 1.43140 0.86175 16.35205 -0.087977 -0.084566 0.021957 5.38187 9.00413 14.30850 0.243726 -0.195132 -0.096339 5.03664 5.81205 16.35205 -0.087977 -0.084566 0.021957 1.77663 4.05383 14.30850 0.243726 -0.195132 -0.096339 2.30309 4.91301 16.97736 0.048162 0.082161 0.065367 4.83324 4.82222 13.73812 0.332079 0.093243 -0.135961 5.90833 -0.03729 16.97736 0.048162 0.082161 0.065367 1.22800 9.77251 13.73812 0.332079 0.093243 -0.135961 0.60607 7.84781 15.74836 -0.293206 -0.166871 -0.045432 6.70917 1.93757 14.76331 -0.087665 0.198099 -0.206657 4.21130 2.89751 15.74836 -0.293206 -0.166871 -0.045432 3.10393 6.88787 14.76331 -0.087665 0.198099 -0.206657 1.07133 0.50338 20.50720 0.188480 -0.149589 0.318276 1.12913 8.04870 22.43897 -0.182096 0.131064 -0.270310 4.67657 5.45368 20.50720 0.188480 -0.149589 0.318276 4.73437 3.09840 22.43897 -0.182096 0.131064 -0.270310 1.54055 5.32826 20.66080 0.059609 0.085109 -0.189716 1.95806 2.63482 21.99894 0.034481 -0.039831 0.005725 5.14579 0.37797 20.66080 0.059609 0.085109 -0.189716 5.56330 7.58511 21.99894 0.034481 -0.039831 0.005725 3.12926 5.34043 23.04899 0.020905 -0.215279 0.016987 3.26714 3.03269 19.48274 -0.062946 -0.022399 0.002417 6.73450 0.39013 23.04899 0.020905 -0.215279 0.016987 6.87237 7.98298 19.48274 -0.062946 -0.022399 0.002417 1.24978 1.34275 17.18420 -0.047919 -0.018179 -0.117396 5.73840 8.56513 13.44477 -0.167517 0.002514 0.167645 4.85501 6.29304 17.18420 -0.047919 -0.018179 -0.117396 2.13317 3.61483 13.44477 -0.167517 0.002514 0.167645 2.14515 0.23035 16.55978 0.089756 -0.051162 0.049982 4.67932 9.66876 14.05779 -0.029987 0.157949 -0.089030 5.75038 5.18065 16.55978 0.089756 -0.051162 0.049982 1.07409 4.71846 14.05779 -0.029987 0.157949 -0.089030 1.42214 4.50785 16.85548 -0.059007 -0.065957 -0.132734 5.69990 5.34344 13.75423 -0.207833 -0.165034 -0.041227 5.02737 9.45815 16.85548 -0.059007 -0.065957 -0.132734 2.09466 0.39314 13.75423 -0.207833 -0.165034 -0.041227 2.10752 5.80941 17.33017 0.048986 -0.071457 -0.083155 4.99136 3.99503 13.20422 0.039509 0.073662 -0.084038 5.71275 0.85911 17.33017 0.048986 -0.071457 -0.083155 1.38612 8.94533 13.20422 0.039509 0.073662 -0.084038 1.54586 7.73729 15.46406 0.098204 0.069806 0.120433 6.20196 2.06380 13.86664 -0.006476 -0.065433 0.134094 5.15109 2.78700 15.46406 0.098204 0.069806 0.120433 2.59672 7.01410 13.86664 -0.006476 -0.065433 0.134094 0.17235 7.15468 15.14637 0.036195 0.111217 0.016544 0.33508 2.45240 14.66671 -0.155627 -0.058375 -0.010723 3.77758 2.20439 15.14637 0.036195 0.111217 0.016544 3.94031 7.40270 14.66671 -0.155627 -0.058375 -0.010723 0.88618 1.15348 19.74366 -0.081295 0.001600 -0.113362 0.81069 7.12294 22.44372 0.099051 -0.033808 -0.048498 4.49142 6.10378 19.74366 -0.081295 0.001600 -0.113362 4.41592 2.17264 22.44372 0.099051 -0.033808 -0.048498 1.85988 9.83672 20.19817 -0.070040 0.030112 0.074366 2.02910 8.00665 22.05757 -0.002759 -0.018535 -0.227877 5.46512 4.88642 20.19817 -0.070040 0.030112 0.074366 5.63433 3.05636 22.05757 -0.002759 -0.018535 -0.227877 0.74907 4.75950 20.37812 0.017830 0.097532 -0.013998 1.10962 2.81401 22.44400 0.020042 0.039128 0.037778 4.35431 -0.19080 20.37812 0.017830 0.097532 -0.013998 4.71486 7.76431 22.44400 0.020042 0.039128 0.037778 1.65973 5.98451 19.91267 0.112298 -0.117819 0.165925 1.76328 1.82801 21.43047 -0.069935 0.000587 -0.027549 5.26497 1.03421 19.91267 0.112298 -0.117819 0.165925 5.36851 6.77830 21.43047 -0.069935 0.000587 -0.027549 2.39714 5.04422 23.62840 -0.012945 0.129059 -0.018424 2.45491 2.90752 18.92631 0.131094 0.071728 0.123482 6.00238 0.09392 23.62840 -0.012945 0.129059 -0.018424 6.06015 7.85781 18.92631 0.131094 0.071728 0.123482 0.32797 0.06992 23.50894 0.029911 0.003654 0.003772 0.46636 7.80567 18.91970 -0.104109 -0.016319 0.088595 3.93320 5.02022 23.50894 0.029911 0.003654 0.003772 4.07159 2.85538 18.91970 -0.104109 -0.016319 0.088595 ----------------------------------------------------------------------------------- total drift: -0.002476 -0.014919 -0.008965 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.3824792069 eV energy without entropy= -503.3539562923 energy(sigma->0) = -503.36821775 d Force = 0.2000308E-01[ 0.775E-03, 0.392E-01] d Energy = 0.1995462E-01 0.485E-04 d Force = 0.3098467E+02[ 0.313E+02, 0.307E+02] d Ewald = 0.3098438E+02 0.285E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2150263E-01 (-0.2165577E+01) number of electron 320.0000035 magnetization augmentation part 24.2497543 magnetization free energy = -0.498331083644E+03 energy without entropy= -0.498305833141E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4193895E-01 (-0.4388214E-01) number of electron 320.0000035 magnetization augmentation part 24.2202016 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8049 0.8049 free energy = -0.498373022597E+03 energy without entropy= -0.498335758898E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.6864532E-02 (-0.4233420E-02) number of electron 320.0000035 magnetization augmentation part 24.2656116 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6291 0.9296 0.3287 free energy = -0.498379887128E+03 energy without entropy= -0.498360829001E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.2297444E-02 (-0.1629837E-01) number of electron 320.0000035 magnetization augmentation part 24.2587530 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5567 1.0147 0.4497 0.2056 free energy = -0.498382184573E+03 energy without entropy= -0.498364413099E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.1164748E-01 (-0.2654516E-02) number of electron 320.0000035 magnetization augmentation part 24.2548372 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8481 1.7304 0.8675 0.6075 0.1869 free energy = -0.498370537097E+03 energy without entropy= -0.498349528487E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3562705E-02 (-0.5281629E-03) number of electron 320.0000035 magnetization augmentation part 24.1884122 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7982 2.0263 0.9836 0.3972 0.3972 0.1868 free energy = -0.498374099801E+03 energy without entropy= -0.498327812761E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.4055223E-02 (-0.1168755E-02) number of electron 320.0000035 magnetization augmentation part 24.2560710 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8269 2.2055 0.9027 0.9027 0.3810 0.3810 0.1888 free energy = -0.498370044579E+03 energy without entropy= -0.498348968665E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.5832649E-03 (-0.2512053E-03) number of electron 320.0000035 magnetization augmentation part 24.2546626 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8937 2.3317 1.1593 1.1593 0.6587 0.3790 0.3790 0.1890 free energy = -0.498369461314E+03 energy without entropy= -0.498347836630E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.7742969E-03 (-0.3663925E-04) number of electron 320.0000035 magnetization augmentation part 24.2516887 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9810 2.4821 1.5593 1.2986 0.8690 0.6851 0.3824 0.3824 0.1890 free energy = -0.498368687017E+03 energy without entropy= -0.498345358815E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3445266E-03 (-0.4894364E-04) number of electron 320.0000035 magnetization augmentation part 24.2442219 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9916 2.5485 1.5047 1.3103 0.9784 0.9784 0.6461 0.1890 0.3845 0.3845 free energy = -0.498368342490E+03 energy without entropy= -0.498341224262E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1725643E-04 (-0.4157916E-04) number of electron 320.0000035 magnetization augmentation part 24.2442219 magnetization free energy = -0.498368359747E+03 energy without entropy= -0.498341573771E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4515 2 -41.4514 3 -44.9178 4 -44.9178 5 -99.8754 6 -96.0694 7 -99.8754 8 -96.0708 9 -79.7192 10 -75.8407 11 -79.7192 12 -75.8378 13 -79.7116 14 -75.4625 15 -79.7116 16 -75.4667 17 -79.2109 18 -76.1366 19 -79.2109 20 -76.1369 21 -79.5661 22 -76.0184 23 -79.5661 24 -76.0212 25 -78.2972 26 -77.0106 27 -78.2972 28 -77.0104 29 -78.6432 30 -76.3849 31 -78.6431 32 -76.3851 33 -77.3941 34 -77.4228 35 -77.3940 36 -77.4229 37 -80.4502 38 -81.4999 39 -80.4502 40 -81.4999 41 -80.2743 42 -81.2622 43 -80.2743 44 -81.2622 45 -81.8000 46 -79.9540 47 -81.8000 48 -79.9540 49 -42.2454 50 -39.6453 51 -42.2454 52 -39.6446 53 -42.0826 54 -40.1524 55 -42.0827 56 -40.1525 57 -42.3474 58 -39.5640 59 -42.3475 60 -39.5639 61 -42.3745 62 -39.6620 63 -42.3745 64 -39.6627 65 -41.0034 66 -39.8827 67 -41.0032 68 -39.8834 69 -40.3635 70 -41.0840 71 -40.3631 72 -41.0842 73 -43.2376 74 -45.1663 75 -43.2376 76 -45.1663 77 -43.3966 78 -45.1157 79 -43.3966 80 -45.1157 81 -43.2644 82 -45.2525 83 -43.2644 84 -45.2525 85 -43.5288 86 -44.1546 87 -43.5288 88 -44.1546 89 -45.5959 90 -43.3137 91 -45.5959 92 -43.3137 93 -45.4482 94 -43.1161 95 -45.4482 96 -43.1161 E-fermi : -1.9420 XC(G=0): -4.3759 alpha+bet : -3.1374 Fermi energy: -1.9420153623 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2437 2.00000 2 -28.2274 2.00000 3 -26.5146 2.00000 4 -26.4898 2.00000 5 -26.1413 2.00000 6 -26.1246 2.00000 7 -25.8858 2.00000 8 -25.8776 2.00000 9 -25.1074 2.00000 10 -24.9946 2.00000 11 -24.8636 2.00000 12 -24.8572 2.00000 13 -24.5637 2.00000 14 -24.5488 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212.73865 Ewald 77924.45989 77765.88754-84393.80790 -130.40191 662.69041 62.92160 Hartree 82607.58198 82802.20245-76849.14333 -104.46117 349.69924 117.52315 E(xc) -1467.79548 -1470.05849 -1471.88486 -0.37667 1.73787 -0.16979 Local ************************156899.29570 238.31592 -940.62193 -209.47414 n-local -844.03472 -841.42110 -849.19810 0.29510 2.47693 -0.55081 augment 202.95588 213.72540 218.39233 -0.35383 -4.78041 2.03119 Kinetic 6007.53210 6154.35096 6233.06918 -4.22268 -70.23879 28.70764 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.52459 -6.73869 -5.94009 -0.03671 0.26047 0.01151 ------------------------------------------------------------------------------------- Total -0.64149 -3.74809 -6.47843 -1.24196 1.22380 1.00037 in kB -0.55374 -3.23536 -5.59219 -1.07206 1.05638 0.86352 external pressure = -3.13 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 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-.164E+02 0.383E+02 -.106E+02 0.122E+02 -.608E+01 0.140E+01 0.422E+01 0.252E-04 -.243E-03 -.148E-02 ----------------------------------------------------------------------------------------------- -.216E+02 0.102E+03 0.701E+02 0.725E-12 0.105E-12 -.612E-11 0.216E+02 -.102E+03 -.701E+02 0.479E-02 -.278E-03 -.189E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11013 -0.10478 15.17009 -0.023234 0.077191 0.057887 3.49511 4.84552 15.17009 -0.023234 0.077191 0.057887 6.77621 9.11610 21.15154 0.017001 0.143000 -0.141903 3.17097 4.16581 21.15154 0.017001 0.143000 -0.141903 3.16810 8.06685 18.65742 -0.090850 0.114752 0.274601 3.87398 1.78240 12.50841 0.219652 -0.206888 0.029360 6.77334 3.11656 18.65742 -0.090850 0.114752 0.274601 0.26874 6.73269 12.50841 0.219652 -0.206888 0.029360 0.81002 2.27173 18.69880 -0.056426 0.133631 0.111769 6.48583 7.80748 12.31119 -0.075290 0.051232 0.034038 4.41525 7.22203 18.69880 -0.056426 0.133631 0.111769 2.88060 2.85719 12.31119 -0.075290 0.051232 0.034038 3.07801 8.81824 20.00005 0.084147 -0.265518 -0.098693 3.88609 0.80018 11.44496 -0.016782 0.027062 0.124265 6.68325 3.86794 20.00005 0.084147 -0.265518 -0.098693 0.28085 5.75048 11.44496 -0.016782 0.027062 0.124265 3.22971 9.00254 17.55262 0.011048 -0.041619 0.051322 3.55588 1.08657 13.87197 0.087903 0.017452 0.014924 6.83494 4.05224 17.55262 0.011048 -0.041619 0.051322 -0.04935 6.03687 13.87197 0.087903 0.017452 0.014924 1.99116 7.14897 18.61118 0.066151 0.091902 0.052545 5.23932 2.40730 12.70987 -0.061114 0.002926 -0.044995 5.59640 2.19867 18.61118 0.066151 0.091902 0.052545 1.63408 7.35760 12.70987 -0.061114 0.002926 -0.044995 1.42387 0.85515 16.35370 -0.019910 -0.143502 -0.035978 5.38166 8.99681 14.30988 0.046361 0.042606 -0.034672 5.02910 5.80544 16.35370 -0.019910 -0.143502 -0.035978 1.77642 4.04651 14.30988 0.046361 0.042606 -0.034672 2.30166 4.91071 16.98246 -0.030770 -0.075181 -0.030969 4.83294 4.82432 13.72993 0.122072 -0.021226 -0.088583 5.90689 -0.03959 16.98246 -0.030770 -0.075181 -0.030969 1.22770 9.77462 13.72993 0.122072 -0.021226 -0.088583 0.60696 7.84959 15.74636 -0.140444 -0.118203 -0.010242 6.71074 1.93718 14.75752 -0.169585 0.129398 -0.110899 4.21219 2.89930 15.74636 -0.140444 -0.118203 -0.010242 3.10551 6.88748 14.75752 -0.169585 0.129398 -0.110899 1.07489 0.50139 20.51511 0.165249 -0.029996 0.177677 1.13463 8.04600 22.43942 -0.167020 0.246178 -0.276947 4.68012 5.45168 20.51511 0.165249 -0.029996 0.177677 4.73987 3.09571 22.43942 -0.167020 0.246178 -0.276947 1.54376 5.33507 20.65138 0.063682 0.006165 -0.093425 1.95813 2.63829 21.99936 0.022815 -0.068066 -0.015382 5.14899 0.38477 20.65138 0.063682 0.006165 -0.093425 5.56337 7.58859 21.99936 0.022815 -0.068066 -0.015382 3.12998 5.33181 23.04743 0.004315 -0.125731 -0.099762 3.26843 3.04020 19.48488 -0.035879 -0.013769 0.062375 6.73521 0.38152 23.04743 0.004315 -0.125731 -0.099762 6.87366 7.99050 19.48488 -0.035879 -0.013769 0.062375 1.24562 1.34681 17.17842 -0.054611 0.006355 -0.043490 5.73619 8.56069 13.44877 -0.126242 -0.051973 0.073173 4.85086 6.29710 17.17842 -0.054611 0.006355 -0.043490 2.13096 3.61039 13.44877 -0.126242 -0.051973 0.073173 2.14405 0.22981 16.56356 0.025977 -0.002326 0.042541 4.68373 9.67500 14.05591 0.082770 0.010889 -0.030986 5.74929 5.18010 16.56356 0.025977 -0.002326 0.042541 1.07849 4.72471 14.05591 0.082770 0.010889 -0.030986 1.41821 4.51133 16.84378 0.039248 -0.022998 -0.104434 5.69671 5.33822 13.75019 -0.049478 -0.071580 -0.041916 5.02344 9.46162 16.84378 0.039248 -0.022998 -0.104434 2.09147 0.38793 13.75019 -0.049478 -0.071580 -0.041916 2.10698 5.80784 17.32580 0.019604 0.043574 -0.024222 4.98798 3.99145 13.20339 0.060270 0.085082 -0.101237 5.71221 0.85754 17.32580 0.019604 0.043574 -0.024222 1.38274 8.94174 13.20339 0.060270 0.085082 -0.101237 1.54982 7.74278 15.46257 -0.000406 0.070293 0.144452 6.20257 2.06404 13.86464 -0.023147 -0.054634 0.070646 5.15506 2.79249 15.46257 -0.000406 0.070293 0.144452 2.59734 7.01433 13.86464 -0.023147 -0.054634 0.070646 0.17818 7.15385 15.14767 -0.008817 0.047688 -0.048643 0.33247 2.45479 14.66482 -0.057653 -0.009239 -0.035266 3.78342 2.20356 15.14767 -0.008817 0.047688 -0.048643 3.93771 7.40509 14.66482 -0.057653 -0.009239 -0.035266 0.88873 1.15051 19.74427 -0.068072 -0.057721 -0.004787 0.81705 7.12274 22.43311 0.058936 -0.144810 -0.049060 4.49397 6.10080 19.74427 -0.068072 -0.057721 -0.004787 4.42228 2.17245 22.43311 0.058936 -0.144810 -0.049060 1.86333 9.83717 20.20550 -0.063074 0.004596 0.089800 2.02312 8.01155 22.03247 0.033335 -0.020935 -0.236714 5.46857 4.88687 20.20550 -0.063074 0.004596 0.089800 5.62836 3.06125 22.03247 0.033335 -0.020935 -0.236714 0.75258 4.76589 20.37646 -0.007451 0.065967 -0.011483 1.11248 2.81603 22.44986 0.017101 0.037058 0.034749 4.35782 -0.18440 20.37646 -0.007451 0.065967 -0.011483 4.71772 7.76633 22.44986 0.017101 0.037058 0.034749 1.66603 5.97966 19.89593 0.131545 -0.025414 0.108730 1.76007 1.83247 21.42873 -0.060260 0.022958 -0.000351 5.27126 1.02937 19.89593 0.131545 -0.025414 0.108730 5.36531 6.78276 21.42873 -0.060260 0.022958 -0.000351 2.39543 5.05204 23.62814 -0.050770 0.092471 0.046615 2.45796 2.91665 18.92978 0.056187 0.057787 0.073831 6.00067 0.10175 23.62814 -0.050770 0.092471 0.046615 6.06319 7.86694 18.92978 0.056187 0.057787 0.073831 0.32843 0.06713 23.50708 0.081609 -0.040844 0.064246 0.46602 7.80507 18.92408 -0.059693 -0.016044 0.075493 3.93366 5.01743 23.50708 0.081609 -0.040844 0.064246 4.07125 2.85477 18.92408 -0.059693 -0.016044 0.075493 ----------------------------------------------------------------------------------- total drift: -0.004232 -0.019324 -0.021384 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.4445866366 eV energy without entropy= -503.4178006609 energy(sigma->0) = -503.43119365 d Force = 0.6206632E-01[ 0.477E-01, 0.764E-01] d Energy = 0.6210743E-01-0.411E-04 d Force = 0.1402047E+02[ 0.143E+02, 0.137E+02] d Ewald = 0.1402047E+02-0.772E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.062107 1 .order -0.062066 -0.076396 -0.047737 (g-gl).g = 0.189E+00 g.g = 0.198E+00 gl.gl = 0.235E+00 g(Force) = 0.198E+00 g(Stress)= 0.000E+00 ortho = 0.231E-02 gamma = 0.80477 trial = 0.38310 opt step = 1.02121 (harmonic = 1.02121) maximal distance =0.04193523 next E = -503.484302 (d E = -0.10182) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7025209E-01 (-0.6005641E+01) number of electron 320.0000085 magnetization augmentation part 24.2638206 magnetization free energy = -0.498298090396E+03 energy without entropy= -0.498274591127E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1141030E+00 (-0.1225306E+00) number of electron 320.0000085 magnetization augmentation part 24.2471964 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9246 0.9246 free energy = -0.498412193385E+03 energy without entropy= -0.498379507891E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.2830982E-02 (-0.6983487E-02) number of electron 320.0000085 magnetization augmentation part 24.2757472 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7090 0.9493 0.4686 free energy = -0.498415024367E+03 energy without entropy= -0.498396930269E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.3766512E-02 (-0.2580311E-01) number of electron 320.0000085 magnetization augmentation part 24.2677217 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7389 0.9942 0.9942 0.2283 free energy = -0.498418790880E+03 energy without entropy= -0.498400936208E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1595695E-01 (-0.2673828E-02) number of electron 320.0000085 magnetization augmentation part 24.2579903 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9535 1.9491 0.9558 0.6803 0.2287 free energy = -0.498402833925E+03 energy without entropy= -0.498379738194E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2282521E-02 (-0.4926879E-03) number of electron 320.0000085 magnetization augmentation part 24.2255435 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8265 2.0055 0.9962 0.4523 0.4523 0.2260 free energy = -0.498405116445E+03 energy without entropy= -0.498367350397E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1729377E-02 (-0.5328838E-03) number of electron 320.0000085 magnetization augmentation part 24.2653787 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9011 2.2824 1.0249 1.0249 0.4221 0.4221 0.2301 free energy = -0.498403387068E+03 energy without entropy= -0.498382182296E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.3340650E-03 (-0.7644984E-03) number of electron 320.0000085 magnetization augmentation part 24.2625683 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9385 2.3912 1.2070 1.2070 0.6783 0.4267 0.4267 0.2323 free energy = -0.498403053003E+03 energy without entropy= -0.498380802009E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1110244E-03 (-0.9456583E-03) number of electron 320.0000085 magnetization augmentation part 24.2600216 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9631 2.4760 1.3506 1.3506 0.8683 0.5647 0.4308 0.4308 0.2330 free energy = -0.498402941979E+03 energy without entropy= -0.498379208589E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2569332E-03 (-0.6481605E-03) number of electron 320.0000085 magnetization augmentation part 24.2585965 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9840 2.5888 1.6439 1.2567 0.9164 0.9164 0.2333 0.4420 0.4420 0.4165 free energy = -0.498402685046E+03 energy without entropy= -0.498377919233E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.8469769E-04 (-0.1374278E-03) number of electron 320.0000085 magnetization augmentation part 24.2570426 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0170 2.6613 1.9091 1.1060 1.1060 1.1125 0.7413 0.2333 0.4403 0.4403 0.4201 free energy = -0.498402600348E+03 energy without entropy= -0.498376976822E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.9380848E-05 (-0.3818196E-05) number of electron 320.0000085 magnetization augmentation part 24.2570426 magnetization free energy = -0.498402590967E+03 energy without entropy= -0.498377227191E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4916 2 -41.4916 3 -44.9012 4 -44.9012 5 -99.8853 6 -96.0522 7 -99.8853 8 -96.0522 9 -79.7078 10 -75.8316 11 -79.7078 12 -75.8329 13 -79.7092 14 -75.4253 15 -79.7092 16 -75.4228 17 -79.2823 18 -76.1045 19 -79.2823 20 -76.1050 21 -79.5484 22 -76.0156 23 -79.5484 24 -76.0146 25 -78.3330 26 -77.0201 27 -78.3330 28 -77.0200 29 -78.6975 30 -76.3958 31 -78.6975 32 -76.3957 33 -77.4313 34 -77.4591 35 -77.4313 36 -77.4592 37 -80.4562 38 -81.4614 39 -80.4562 40 -81.4614 41 -80.2620 42 -81.2474 43 -80.2620 44 -81.2474 45 -81.8244 46 -79.9614 47 -81.8244 48 -79.9614 49 -42.3032 50 -39.7151 51 -42.3031 52 -39.7150 53 -42.0981 54 -40.0287 55 -42.0981 56 -40.0288 57 -42.3581 58 -39.6791 59 -42.3581 60 -39.6791 61 -42.4769 62 -39.6525 63 -42.4769 64 -39.6527 65 -41.0037 66 -39.9488 67 -41.0038 68 -39.9489 69 -40.4165 70 -41.1522 71 -40.4165 72 -41.1522 73 -43.1621 74 -45.1899 75 -43.1621 76 -45.1899 77 -43.4370 78 -45.0545 79 -43.4370 80 -45.0545 81 -43.3100 82 -45.2467 83 -43.3100 84 -45.2467 85 -43.5086 86 -44.1210 87 -43.5086 88 -44.1210 89 -45.6600 90 -43.3635 91 -45.6600 92 -43.3634 93 -45.5161 94 -43.1375 95 -45.5161 96 -43.1375 E-fermi : -1.9207 XC(G=0): -4.3755 alpha+bet : -3.1374 Fermi energy: -1.9206887919 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2777 2.00000 2 -28.2616 2.00000 3 -26.5575 2.00000 4 -26.5366 2.00000 5 -26.1258 2.00000 6 -26.1132 2.00000 7 -25.8678 2.00000 8 -25.8597 2.00000 9 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-------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77885.77906 77752.15399-84366.03561 -123.49518 655.34314 60.93732 Hartree 82575.88174 82779.21681-76823.19581 -100.30553 341.74716 111.54957 E(xc) -1468.11426 -1470.26508 -1472.09287 -0.39184 1.72394 -0.17467 Local ************************156848.14976 228.36891 -923.40499 -200.64336 n-local -844.67677 -841.71916 -849.70448 0.01396 2.11449 -0.24461 augment 203.12938 213.80055 218.33520 -0.39527 -4.85958 1.96431 Kinetic 6010.69489 6155.23347 6232.26458 -4.25939 -70.72270 27.46984 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.52874 -6.73050 -5.91357 -0.02932 0.23822 0.00475 ------------------------------------------------------------------------------------- Total -0.24276 -2.84883 -5.45414 -0.49366 2.17968 0.86315 in kB -0.20955 -2.45912 -4.70803 -0.42613 1.88150 0.74507 external pressure = -2.46 kB Pullay stress = 0.00 kB VOLUME and 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-.223E+03 0.760E+02 -.189E+02 0.227E+03 -.705E+01 0.255E+01 -.378E+01 0.172E-02 -.228E-03 0.159E-02 -.321E+02 0.102E+02 -.159E+02 0.383E+02 -.117E+02 0.117E+02 -.611E+01 0.152E+01 0.422E+01 -.319E-04 0.880E-05 -.866E-02 ----------------------------------------------------------------------------------------------- -.232E+02 0.101E+03 0.773E+02 -.462E-12 -.393E-12 -.228E-11 0.232E+02 -.101E+03 -.754E+02 0.246E-01 -.893E-02 -.197E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11243 -0.11094 15.16710 0.034763 0.104818 0.010687 3.49281 4.83935 15.16710 0.034763 0.104818 0.010687 6.77222 9.12220 21.15764 0.023414 0.126757 -0.148786 3.16699 4.17190 21.15764 0.023414 0.126757 -0.148786 3.16632 8.06685 18.67205 -0.129734 -0.266613 0.527868 3.87316 1.78220 12.51115 0.187966 -0.447239 0.014851 6.77156 3.11656 18.67205 -0.129734 -0.266613 0.527868 0.26793 6.73249 12.51115 0.187966 -0.447239 0.014851 0.81176 2.27281 18.71155 -0.098425 0.148824 -0.030213 6.48030 7.80030 12.31887 -0.107859 0.109178 0.016933 4.41700 7.22311 18.71155 -0.098425 0.148824 -0.030213 2.87507 2.85000 12.31887 -0.107859 0.109178 0.016933 3.08255 8.79750 20.01908 0.056441 -0.055911 0.055053 3.87713 0.79366 11.45077 0.009349 0.096821 0.189909 6.68778 3.84721 20.01908 0.056441 -0.055911 0.055053 0.27189 5.74396 11.45077 0.009349 0.096821 0.189909 3.21211 9.00970 17.57882 0.073833 0.058160 -0.132841 3.56238 1.08201 13.88136 0.175150 0.076007 -0.072256 6.81735 4.05941 17.57882 0.073833 0.058160 -0.132841 -0.04286 6.03231 13.88136 0.175150 0.076007 -0.072256 1.99044 7.14286 18.63282 0.127955 0.134488 -0.100517 5.23772 2.40905 12.70206 -0.052900 0.006389 -0.010057 5.59567 2.19256 18.63282 0.127955 0.134488 -0.100517 1.63248 7.35935 12.70206 -0.052900 0.006389 -0.010057 1.41131 0.84415 16.35644 0.097199 -0.239441 -0.110204 5.38130 8.98462 14.31217 -0.261856 0.438147 0.079400 5.01655 5.79445 16.35644 0.097199 -0.239441 -0.110204 1.77607 4.03433 14.31217 -0.261856 0.438147 0.079400 2.29927 4.90687 16.99097 -0.190429 -0.342946 -0.194473 4.83244 4.82783 13.71628 -0.245232 -0.227303 -0.019948 5.90450 -0.04343 16.99097 -0.190429 -0.342946 -0.194473 1.22721 9.77813 13.71628 -0.245232 -0.227303 -0.019948 0.60843 7.85257 15.74304 0.110064 -0.033068 0.051160 6.71336 1.93653 14.74788 -0.303772 0.012140 0.048666 4.21367 2.90227 15.74304 0.110064 -0.033068 0.051160 3.10812 6.88683 14.74788 -0.303772 0.012140 0.048666 1.08081 0.49807 20.52829 0.126258 0.158920 -0.049010 1.14379 8.04152 22.44017 -0.065330 0.425582 -0.318381 4.68605 5.44836 20.52829 0.126258 0.158920 -0.049010 4.74903 3.09123 22.44017 -0.065330 0.425582 -0.318381 1.54910 5.34640 20.63568 0.070008 -0.120693 0.064829 1.95825 2.64409 22.00007 0.002916 -0.115646 -0.050153 5.15433 0.39610 20.63568 0.070008 -0.120693 0.064829 5.56349 7.59438 22.00007 0.002916 -0.115646 -0.050153 3.13117 5.31746 23.04484 -0.040448 0.010922 -0.280671 3.27059 3.05272 19.48845 0.017923 0.001614 0.162133 6.73641 0.36717 23.04484 -0.040448 0.010922 -0.280671 6.87582 8.00301 19.48845 0.017923 0.001614 0.162133 1.23870 1.35358 17.16880 -0.062153 0.043094 0.061700 5.73252 8.55329 13.45542 -0.057148 -0.145034 -0.090312 4.84394 6.30387 17.16880 -0.062153 0.043094 0.061700 2.12728 3.60300 13.45542 -0.057148 -0.145034 -0.090312 2.14223 0.22890 16.56985 -0.086217 0.080942 0.025849 4.69106 9.68540 14.05277 0.246615 -0.228897 0.062507 5.74747 5.17919 16.56985 -0.086217 0.080942 0.025849 1.08583 4.73510 14.05277 0.246615 -0.228897 0.062507 1.41166 4.51711 16.82428 0.227471 0.053418 -0.048052 5.69140 5.32954 13.74346 0.235466 0.091704 -0.040049 5.01690 9.46741 16.82428 0.227471 0.053418 -0.048052 2.08616 0.37924 13.74346 0.235466 0.091704 -0.040049 2.10608 5.80523 17.31852 -0.026563 0.236559 0.067525 4.98234 3.98548 13.20201 0.093276 0.112993 -0.126593 5.71131 0.85493 17.31852 -0.026563 0.236559 0.067525 1.37710 8.93577 13.20201 0.093276 0.112993 -0.126593 1.55642 7.75193 15.46007 -0.162096 0.068998 0.182654 6.20359 2.06442 13.86131 -0.051930 -0.036303 -0.036048 5.16166 2.80163 15.46007 -0.162096 0.068998 0.182654 2.59836 7.01472 13.86131 -0.051930 -0.036303 -0.036048 0.18790 7.15247 15.14984 -0.082651 -0.059895 -0.156646 0.32814 2.45878 14.66168 0.105639 0.075559 -0.075121 3.79314 2.20217 15.14984 -0.082651 -0.059895 -0.156646 3.93337 7.40907 14.66168 0.105639 0.075559 -0.075121 0.89297 1.14556 19.74530 -0.048413 -0.146707 0.168820 0.82764 7.12242 22.41542 -0.011873 -0.327927 -0.052115 4.49821 6.09586 19.74530 -0.048413 -0.146707 0.168820 4.43287 2.17212 22.41542 -0.011873 -0.327927 -0.052115 1.86908 9.83792 20.21771 -0.049941 -0.037219 0.114273 2.01317 8.01970 21.99067 0.025624 -0.017157 -0.215360 5.47431 4.88762 20.21771 -0.049941 -0.037219 0.114273 5.61841 3.06940 21.99067 0.025624 -0.017157 -0.215360 0.75843 4.77654 20.37369 -0.048499 0.015601 -0.005879 1.11724 2.81939 22.45963 0.009857 0.035191 0.031293 4.36366 -0.17375 20.37369 -0.048499 0.015601 -0.005879 4.72248 7.76968 22.45963 0.009857 0.035191 0.031293 1.67651 5.97159 19.86805 0.162338 0.115704 0.023674 1.75473 1.83989 21.42582 -0.043411 0.060142 0.046142 5.28174 1.02130 19.86805 0.162338 0.115704 0.023674 5.35996 6.79019 21.42582 -0.043411 0.060142 0.046142 2.39258 5.06508 23.62770 -0.104995 0.043098 0.144659 2.46302 2.93186 18.93557 -0.071964 0.034913 -0.011777 5.99782 0.11478 23.62770 -0.104995 0.043098 0.144659 6.06826 7.88216 18.93557 -0.071964 0.034913 -0.011777 0.32919 0.06249 23.50398 0.174400 -0.111799 0.168442 0.46545 7.80406 18.93137 0.009914 -0.016884 0.056437 3.93442 5.01278 23.50398 0.174400 -0.111799 0.168442 4.07068 2.85376 18.93137 0.009914 -0.016884 0.056437 ----------------------------------------------------------------------------------- total drift: -0.004839 -0.019106 -0.011135 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.4843237576 eV energy without entropy= -503.4589599812 energy(sigma->0) = -503.47164187 d Force = 0.3967229E-01[-0.169E-03, 0.795E-01] d Energy = 0.3973712E-01-0.648E-04 d Force = 0.2464135E+02[ 0.254E+02, 0.238E+02] d Ewald = 0.2464218E+02-0.825E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1782984E-01 (-0.1331842E+01) number of electron 320.0000111 magnetization augmentation part 24.2590509 magnetization free energy = -0.498420430189E+03 energy without entropy= -0.498397149745E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2704583E-01 (-0.2889092E-01) number of electron 320.0000111 magnetization augmentation part 24.2462242 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9994 0.9994 free energy = -0.498447476024E+03 energy without entropy= -0.498417785051E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.6245305E-03 (-0.1002416E-02) number of electron 320.0000111 magnetization augmentation part 24.2704141 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8992 1.1075 0.6910 free energy = -0.498448100554E+03 energy without entropy= -0.498427393145E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1324474E-02 (-0.3568326E-02) number of electron 320.0000111 magnetization augmentation part 24.2615948 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7189 1.1786 0.7767 0.2014 free energy = -0.498449425028E+03 energy without entropy= -0.498429425010E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.3278079E-02 (-0.4908263E-02) number of electron 320.0000111 magnetization augmentation part 24.2590435 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9072 1.8836 0.9446 0.6656 0.1349 free energy = -0.498446146949E+03 energy without entropy= -0.498423739652E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2235708E-03 (-0.8781315E-03) number of electron 320.0000111 magnetization augmentation part 24.2441377 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8481 1.9599 1.0363 0.5557 0.5557 0.1330 free energy = -0.498445923379E+03 energy without entropy= -0.498415550737E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.4179142E-03 (-0.1017577E-03) number of electron 320.0000111 magnetization augmentation part 24.2635583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9249 2.3252 1.0515 1.0515 0.4941 0.4941 0.1332 free energy = -0.498445505464E+03 energy without entropy= -0.498423704118E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2684926E-03 (-0.2502166E-04) number of electron 320.0000111 magnetization augmentation part 24.2593599 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9707 2.4110 1.2090 1.2090 0.8517 0.4906 0.4906 0.1332 free energy = -0.498445236972E+03 energy without entropy= -0.498421368665E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.3942394E-05 (-0.6667211E-05) number of electron 320.0000111 magnetization augmentation part 24.2593599 magnetization free energy = -0.498445233029E+03 energy without entropy= -0.498420551194E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4992 2 -41.4993 3 -44.8879 4 -44.8879 5 -99.8807 6 -96.0478 7 -99.8807 8 -96.0472 9 -79.7004 10 -75.8040 11 -79.7004 12 -75.8041 13 -79.7301 14 -75.4379 15 -79.7301 16 -75.4372 17 -79.2364 18 -76.1065 19 -79.2365 20 -76.1066 21 -79.5690 22 -76.0126 23 -79.5691 24 -76.0123 25 -78.3387 26 -77.0209 27 -78.3387 28 -77.0209 29 -78.7068 30 -76.3947 31 -78.7068 32 -76.3947 33 -77.4354 34 -77.4640 35 -77.4355 36 -77.4639 37 -80.4735 38 -81.4371 39 -80.4735 40 -81.4371 41 -80.2633 42 -81.2357 43 -80.2633 44 -81.2357 45 -81.8275 46 -79.9690 47 -81.8275 48 -79.9690 49 -42.2840 50 -39.6964 51 -42.2840 52 -39.6965 53 -42.1180 54 -40.0456 55 -42.1179 56 -40.0456 57 -42.3943 58 -39.6777 59 -42.3943 60 -39.6777 61 -42.4509 62 -39.6607 63 -42.4509 64 -39.6607 65 -41.0195 66 -39.9772 67 -41.0196 68 -39.9769 69 -40.4135 70 -41.1338 71 -40.4136 72 -41.1337 73 -43.1650 74 -45.1159 75 -43.1650 76 -45.1159 77 -43.4774 78 -45.0070 79 -43.4774 80 -45.0070 81 -43.3379 82 -45.2317 83 -43.3379 84 -45.2317 85 -43.4896 86 -44.1197 87 -43.4896 88 -44.1197 89 -45.6446 90 -43.3716 91 -45.6446 92 -43.3716 93 -45.4905 94 -43.1504 95 -45.4905 96 -43.1504 E-fermi : -1.9204 XC(G=0): -4.3764 alpha+bet : -3.1374 Fermi energy: -1.9204244210 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2905 2.00000 2 -28.2742 2.00000 3 -26.5402 2.00000 4 -26.5200 2.00000 5 -26.0812 2.00000 6 -26.0709 2.00000 7 -25.8582 2.00000 8 -25.8481 2.00000 9 -25.1107 2.00000 10 -24.9966 2.00000 11 -24.8868 2.00000 12 -24.8771 2.00000 13 -24.6019 2.00000 14 -24.5856 2.00000 15 -24.4466 2.00000 16 -24.4290 2.00000 17 -24.1936 2.00000 18 -24.1431 2.00000 19 -24.1043 2.00000 20 -24.0719 2.00000 21 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----------------------------------------------------------------------------------------------- -.228E+02 0.981E+02 0.790E+02 0.348E-12 0.627E-12 0.473E-11 0.228E+02 -.980E+02 -.780E+02 0.688E-03 -.402E-01 -.106E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11318 -0.11285 15.16581 0.048809 0.106215 -0.004814 3.49206 4.83744 15.16581 0.048809 0.106215 -0.004814 6.77058 9.12619 21.15911 0.028143 0.105843 -0.131186 3.16535 4.17590 21.15911 0.028143 0.105843 -0.131186 3.16431 8.06441 18.68369 -0.020253 -0.080529 0.198555 3.87451 1.77800 12.51256 0.035163 -0.190022 0.101571 6.76954 3.11411 18.68369 -0.020253 -0.080529 0.198555 0.26928 6.72830 12.51256 0.035163 -0.190022 0.101571 0.81167 2.27468 18.71719 -0.070977 0.091181 -0.057005 6.47674 7.79795 12.32260 -0.005003 -0.005364 0.040471 4.41691 7.22498 18.71719 -0.070977 0.091181 -0.057005 2.87151 2.84766 12.32260 -0.005003 -0.005364 0.040471 3.08517 8.78735 20.02843 0.021012 0.054186 0.216548 3.87305 0.79152 11.45522 0.021419 -0.018306 0.077449 6.69041 3.83706 20.02843 0.021012 0.054186 0.216548 0.26781 5.74181 11.45522 0.021419 -0.018306 0.077449 3.20461 9.01357 17.58978 0.074849 -0.091609 0.047916 3.56701 1.08059 13.88507 0.171921 0.070138 -0.080881 6.80984 4.06327 17.58978 0.074849 -0.091609 0.047916 -0.03823 6.03088 13.88507 0.171921 0.070138 -0.080881 1.99127 7.14125 18.64196 0.035618 0.044320 -0.131619 5.23649 2.40993 12.69834 -0.039482 -0.013977 -0.008068 5.59651 2.19096 18.64196 0.035618 0.044320 -0.131619 1.63125 7.36022 12.69834 -0.039482 -0.013977 -0.008068 1.40637 0.83684 16.35670 0.022494 -0.112356 -0.044273 5.37873 8.98297 14.31397 -0.200454 0.394436 0.086376 5.01160 5.78714 16.35670 0.022494 -0.112356 -0.044273 1.77350 4.03268 14.31397 -0.200454 0.394436 0.086376 2.29641 4.90194 16.99314 -0.102517 -0.129201 -0.135653 4.82996 4.82738 13.70976 -0.218430 -0.159102 0.026929 5.90164 -0.04836 16.99314 -0.102517 -0.129201 -0.135653 1.22473 9.77768 13.70976 -0.218430 -0.159102 0.026929 0.61013 7.85365 15.74196 0.073503 -0.029314 0.069386 6.71179 1.93634 14.74384 -0.200876 0.035331 0.117547 4.21537 2.90336 15.74196 0.073503 -0.029314 0.069386 3.10655 6.88664 14.74384 -0.200876 0.035331 0.117547 1.08473 0.49798 20.53397 0.092469 0.190781 -0.090446 1.14745 8.04334 22.43760 -0.063641 0.202883 -0.369457 4.68996 5.44828 20.53397 0.092469 0.190781 -0.090446 4.75269 3.09305 22.43760 -0.063641 0.202883 -0.369457 1.55222 5.35056 20.62898 0.065224 -0.129196 0.074210 1.95834 2.64572 21.99994 -0.017284 -0.079480 -0.020382 5.15746 0.40026 20.62898 0.065224 -0.129196 0.074210 5.56357 7.59601 21.99994 -0.017284 -0.079480 -0.020382 3.13136 5.31089 23.04107 -0.014634 -0.014333 -0.178296 3.27175 3.05855 19.49159 0.019960 -0.010537 0.140460 6.73659 0.36060 23.04107 -0.014634 -0.014333 -0.178296 6.87699 8.00885 19.49159 0.019960 -0.010537 0.140460 1.23492 1.35712 17.16489 -0.040799 -0.013580 -0.015741 5.73028 8.54852 13.45769 -0.046115 -0.148777 -0.086627 4.84015 6.30741 17.16489 -0.040799 -0.013580 -0.015741 2.12505 3.59823 13.45769 -0.046115 -0.148777 -0.086627 2.14060 0.22922 16.57302 -0.036553 0.026051 0.050036 4.69673 9.68813 14.05189 0.179872 -0.200186 0.057024 5.74583 5.17951 16.57302 -0.036553 0.026051 0.050036 1.09150 4.73784 14.05189 0.179872 -0.200186 0.057024 1.41071 4.52029 16.81477 0.107530 -0.001731 -0.055529 5.69109 5.32634 13.73996 0.200377 0.076255 -0.034144 5.01594 9.47059 16.81477 0.107530 -0.001731 -0.055529 2.08585 0.37604 13.73996 0.200377 0.076255 -0.034144 2.10542 5.80618 17.31575 -0.001998 0.084483 0.019054 4.98057 3.98374 13.20021 0.095561 0.073695 -0.160361 5.71065 0.85589 17.31575 -0.001998 0.084483 0.019054 1.37534 8.93403 13.20021 0.095561 0.073695 -0.160361 1.55801 7.75681 15.46059 -0.133296 0.054836 0.166659 6.20359 2.06427 13.85943 -0.076828 -0.025557 -0.090597 5.16324 2.80652 15.46059 -0.133296 0.054836 0.166659 2.59836 7.01456 13.85943 -0.076828 -0.025557 -0.090597 0.19166 7.15127 15.14942 -0.074439 -0.057995 -0.161293 0.32709 2.46132 14.65952 0.044210 0.034822 -0.073837 3.79690 2.20098 15.14942 -0.074439 -0.057995 -0.161293 3.93232 7.41162 14.65952 0.044210 0.034822 -0.073837 0.89450 1.14191 19.74732 -0.033257 -0.146661 0.190931 0.83245 7.11926 22.40672 0.039313 -0.124697 -0.042166 4.49974 6.09221 19.74732 -0.033257 -0.146661 0.190931 4.43769 2.16896 22.40672 0.039313 -0.124697 -0.042166 1.87129 9.83793 20.22444 -0.031678 -0.051356 0.111906 2.00878 8.02333 21.96926 -0.013567 -0.000131 -0.180953 5.47653 4.88763 20.22444 -0.031678 -0.051356 0.111906 5.61402 3.07304 21.96926 -0.013567 -0.000131 -0.180953 0.76070 4.78164 20.37235 -0.049389 0.001897 -0.001346 1.11955 2.82127 22.46446 0.031809 0.026078 0.015354 4.36593 -0.16866 20.37235 -0.049389 0.001897 -0.001346 4.72478 7.77157 22.46446 0.031809 0.026078 0.015354 1.68287 5.96890 19.85530 0.156582 0.127471 0.037994 1.75185 1.84390 21.42490 -0.043656 0.037714 0.039349 5.28810 1.01861 19.85530 0.156582 0.127471 0.037994 5.35708 6.79419 21.42490 -0.043656 0.037714 0.039349 2.39029 5.07153 23.62883 -0.035455 0.057592 0.100825 2.46472 2.93926 18.93815 -0.084610 0.033191 -0.016220 5.99553 0.12124 23.62883 -0.035455 0.057592 0.100825 6.06995 7.88955 18.93815 -0.084610 0.033191 -0.016220 0.33114 0.05930 23.50409 0.075036 -0.085765 0.121045 0.46528 7.80343 18.93527 0.014312 -0.009637 0.063298 3.93637 5.00959 23.50409 0.075036 -0.085765 0.121045 4.07051 2.85314 18.93527 0.014312 -0.009637 0.063298 ----------------------------------------------------------------------------------- total drift: -0.000528 -0.017741 -0.019364 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.5294685560 eV energy without entropy= -503.5047867210 energy(sigma->0) = -503.51712764 d Force = 0.4506571E-01[ 0.345E-01, 0.556E-01] d Energy = 0.4514480E-01-0.791E-04 d Force = 0.3463053E+00[ 0.480E+00, 0.213E+00] d Ewald = 0.3464584E+00-0.153E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.045145 1 .order -0.045066 -0.055599 -0.034532 (g-gl).g = 0.308E+00 g.g = 0.293E+00 gl.gl = 0.198E+00 g(Force) = 0.293E+00 g(Stress)= 0.000E+00 ortho =-0.265E-03 gamma = 1.56031 trial = 0.19015 opt step = 0.50184 (harmonic = 0.50184) maximal distance =0.03072494 next E = -503.557692 (d E = -0.07337) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4323546E-01 (-0.3576817E+01) number of electron 320.0000110 magnetization augmentation part 24.2565494 magnetization free energy = -0.498402001515E+03 energy without entropy= -0.498379253748E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.7245236E-01 (-0.7811490E-01) number of electron 320.0000110 magnetization augmentation part 24.2472231 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0404 1.0404 free energy = -0.498474453877E+03 energy without entropy= -0.498445429422E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2454643E-02 (-0.1709687E-02) number of electron 320.0000110 magnetization augmentation part 24.2685235 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0859 0.9905 1.1813 free energy = -0.498471999234E+03 energy without entropy= -0.498451207932E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1463957E-02 (-0.2017741E-02) number of electron 320.0000110 magnetization augmentation part 24.2551511 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9222 1.3822 0.9929 0.3915 free energy = -0.498470535277E+03 energy without entropy= -0.498448574417E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.6780449E-02 (-0.1158897E-01) number of electron 320.0000110 magnetization augmentation part 24.2447316 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9269 1.9054 1.0046 0.6502 0.1474 free energy = -0.498477315726E+03 energy without entropy= -0.498452746300E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.8025343E-02 (-0.1179675E-02) number of electron 320.0000110 magnetization augmentation part 24.2593701 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0290 2.3305 1.0493 1.0493 0.5620 0.1541 free energy = -0.498469290383E+03 energy without entropy= -0.498447413081E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1192654E-03 (-0.2496367E-03) number of electron 320.0000110 magnetization augmentation part 24.2494752 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9325 2.3236 1.0366 1.0366 0.7207 0.3221 0.1555 free energy = -0.498469409648E+03 energy without entropy= -0.498442566303E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2376008E-03 (-0.3323519E-04) number of electron 320.0000110 magnetization augmentation part 24.2584180 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9942 2.4136 1.2038 1.2038 0.8061 0.8061 0.3707 0.1552 free energy = -0.498469172047E+03 energy without entropy= -0.498446229291E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.4611116E-05 (-0.3529743E-04) number of electron 320.0000110 magnetization augmentation part 24.2584180 magnetization free energy = -0.498469167436E+03 energy without entropy= -0.498444749140E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5102 2 -41.5101 3 -44.8676 4 -44.8676 5 -99.8742 6 -96.0407 7 -99.8742 8 -96.0412 9 -79.6879 10 -75.7580 11 -79.6879 12 -75.7561 13 -79.7667 14 -75.4614 15 -79.7667 16 -75.4634 17 -79.1614 18 -76.1048 19 -79.1614 20 -76.1052 21 -79.6041 22 -76.0077 23 -79.6041 24 -76.0093 25 -78.3465 26 -77.0199 27 -78.3465 28 -77.0197 29 -78.7204 30 -76.3917 31 -78.7204 32 -76.3918 33 -77.4405 34 -77.4706 35 -77.4402 36 -77.4710 37 -80.5013 38 -81.3968 39 -80.5013 40 -81.3968 41 -80.2656 42 -81.2176 43 -80.2656 44 -81.2176 45 -81.8332 46 -79.9816 47 -81.8332 48 -79.9817 49 -42.2479 50 -39.6647 51 -42.2480 52 -39.6640 53 -42.1478 54 -40.0702 55 -42.1478 56 -40.0701 57 -42.4493 58 -39.6736 59 -42.4493 60 -39.6736 61 -42.4068 62 -39.6725 63 -42.4068 64 -39.6731 65 -41.0439 66 -40.0228 67 -41.0436 68 -40.0235 69 -40.4069 70 -41.1021 71 -40.4065 72 -41.1025 73 -43.1692 74 -44.9970 75 -43.1692 76 -44.9970 77 -43.5452 78 -44.9190 79 -43.5452 80 -44.9190 81 -43.3837 82 -45.2077 83 -43.3837 84 -45.2077 85 -43.4584 86 -44.1187 87 -43.4584 88 -44.1187 89 -45.6158 90 -43.3853 91 -45.6158 92 -43.3853 93 -45.4500 94 -43.1710 95 -45.4500 96 -43.1710 E-fermi : -1.9190 XC(G=0): -4.3773 alpha+bet : -3.1374 Fermi energy: -1.9190406820 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3166 2.00000 2 -28.3000 2.00000 3 -26.5111 2.00000 4 -26.4921 2.00000 5 -26.0051 2.00000 6 -26.0005 2.00000 7 -25.8419 2.00000 8 -25.8264 2.00000 9 -25.1332 2.00000 10 -25.0115 2.00000 11 -24.9075 2.00000 12 -24.8890 2.00000 13 -24.6114 2.00000 14 -24.6031 2.00000 15 -24.4414 2.00000 16 -24.4237 2.00000 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77756.84361-84353.09000 -115.41860 661.71624 68.59256 Hartree 82568.90980 82784.32613-76822.57686 -96.35869 331.08491 110.45809 E(xc) -1468.25828 -1470.25919 -1472.05268 -0.40970 1.72488 -0.17485 Local ************************156838.31056 215.60823 -915.12440 -204.38815 n-local -844.57070 -841.36050 -849.05963 0.69268 3.17786 -0.15711 augment 203.33550 213.85981 218.11514 -0.30425 -4.92613 1.80103 Kinetic 6014.09898 6155.93060 6228.31709 -4.09635 -73.61245 25.39099 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.52612 -6.71610 -5.89088 -0.02068 0.21136 -0.00354 ------------------------------------------------------------------------------------- Total -0.03047 -3.60477 -5.18862 -0.30736 4.25226 1.51901 in kB -0.02630 -3.11165 -4.47883 -0.26531 3.67056 1.31122 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 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0.112E+02 -.610E+01 0.165E+01 0.422E+01 0.263E-03 -.778E-04 -.107E-01 ----------------------------------------------------------------------------------------------- -.222E+02 0.932E+02 0.849E+02 0.433E-12 -.639E-13 0.155E-11 0.222E+02 -.931E+02 -.823E+02 -.673E-02 -.546E-01 -.261E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11441 -0.11597 15.16369 0.071253 0.107643 -0.030586 3.49083 4.83432 15.16369 0.071253 0.107643 -0.030586 6.76789 9.13275 21.16153 0.035441 0.070424 -0.104090 3.16266 4.18245 21.16153 0.035441 0.070424 -0.104090 3.16100 8.06040 18.70277 0.159684 0.212415 -0.345528 3.87672 1.77113 12.51487 -0.203828 0.230867 0.266048 6.76623 3.11010 18.70277 0.159684 0.212415 -0.345528 0.27148 6.72142 12.51487 -0.203828 0.230867 0.266048 0.81152 2.27774 18.72645 -0.027239 -0.002894 -0.100964 6.47091 7.79412 12.32870 0.150654 -0.175653 0.071709 4.41676 7.22804 18.72645 -0.027239 -0.002894 -0.100964 2.86567 2.84382 12.32870 0.150654 -0.175653 0.071709 3.08948 8.77071 20.04377 -0.037373 0.241660 0.496633 3.86636 0.78800 11.46250 0.040272 -0.220507 -0.124177 6.69471 3.82041 20.04377 -0.037373 0.241660 0.496633 0.26112 5.73830 11.46250 0.040272 -0.220507 -0.124177 3.19231 9.01990 17.60776 0.080984 -0.331968 0.335857 3.57459 1.07826 13.89114 0.164086 0.060013 -0.094822 6.79754 4.06961 17.60776 0.080984 -0.331968 0.335857 -0.03064 6.02855 13.89114 0.164086 0.060013 -0.094822 1.99264 7.13861 18.65694 -0.118279 -0.101884 -0.187870 5.23448 2.41136 12.69224 -0.015490 -0.046733 -0.006873 5.59788 2.18832 18.65694 -0.118279 -0.101884 -0.187870 1.62924 7.36165 12.69224 -0.015490 -0.046733 -0.006873 1.39826 0.82486 16.35714 -0.097424 0.101796 0.070173 5.37453 8.98027 14.31692 -0.103194 0.324447 0.098078 5.00350 5.77516 16.35714 -0.097424 0.101796 0.070173 1.76929 4.02997 14.31692 -0.103194 0.324447 0.098078 2.29172 4.89385 16.99670 0.032877 0.214178 -0.038973 4.82589 4.82664 13.69906 -0.172297 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17.15849 -0.005611 -0.115137 -0.148861 5.72662 8.54070 13.46140 -0.028404 -0.154943 -0.080575 4.83395 6.31322 17.15849 -0.005611 -0.115137 -0.148861 2.12138 3.59041 13.46140 -0.028404 -0.154943 -0.080575 2.13791 0.22974 16.57820 0.042659 -0.059072 0.087961 4.70603 9.69262 14.05044 0.074868 -0.154864 0.048041 5.74315 5.18004 16.57820 0.042659 -0.059072 0.087961 1.10080 4.74232 14.05044 0.074868 -0.154864 0.048041 1.40914 4.52551 16.79919 -0.076598 -0.084349 -0.073702 5.69058 5.32110 13.73422 0.141851 0.051226 -0.025195 5.01437 9.47580 16.79919 -0.076598 -0.084349 -0.073702 2.08535 0.37080 13.73422 0.141851 0.051226 -0.025195 2.10433 5.80775 17.31122 0.037537 -0.162692 -0.056180 4.97768 3.98088 13.19725 0.099179 0.010087 -0.214318 5.70957 0.85745 17.31122 0.037537 -0.162692 -0.056180 1.37244 8.93118 13.19725 0.099179 0.010087 -0.214318 1.56060 7.76482 15.46144 -0.087202 0.031987 0.140947 6.20359 2.06402 13.85635 -0.118810 -0.007693 -0.182533 5.16584 2.81452 15.46144 -0.087202 0.031987 0.140947 2.59836 7.01431 13.85635 -0.118810 -0.007693 -0.182533 0.19783 7.14932 15.14871 -0.060452 -0.054484 -0.168689 0.32537 2.46550 14.65599 -0.054564 -0.031505 -0.072718 3.80306 2.19902 15.14871 -0.060452 -0.054484 -0.168689 3.93060 7.41579 14.65599 -0.054564 -0.031505 -0.072718 0.89701 1.13594 19.75064 -0.007704 -0.146744 0.227650 0.84035 7.11408 22.39246 0.116964 0.195204 -0.018236 4.50224 6.08623 19.75064 -0.007704 -0.146744 0.227650 4.44558 2.16378 22.39246 0.116964 0.195204 -0.018236 1.87492 9.83794 20.23547 -0.000409 -0.074630 0.106950 2.00158 8.02929 21.93416 -0.103433 0.028598 -0.100154 5.48015 4.88764 20.23547 -0.000409 -0.074630 0.106950 5.60682 3.07899 21.93416 -0.103433 0.028598 -0.100154 0.76442 4.78999 20.37014 -0.049673 -0.018589 0.006038 1.12332 2.82436 22.47237 0.067812 0.011687 -0.011025 4.36966 -0.16031 20.37014 -0.049673 -0.018589 0.006038 4.72856 7.77465 22.47237 0.067812 0.011687 -0.011025 1.69329 5.96449 19.83440 0.144973 0.142457 0.067714 1.74712 1.85046 21.42338 -0.044018 0.001904 0.028989 5.29853 1.01419 19.83440 0.144973 0.142457 0.067714 5.35236 6.80076 21.42338 -0.044018 0.001904 0.028989 2.38654 5.08211 23.63067 0.087312 0.080578 0.018215 2.46750 2.95138 18.94238 -0.105339 0.030246 -0.024218 5.99178 0.13182 23.63067 0.087312 0.080578 0.018215 6.07273 7.90167 18.94238 -0.105339 0.030246 -0.024218 0.33434 0.05407 23.50426 -0.083184 -0.044634 0.043196 0.46499 7.80241 18.94168 0.018607 0.002571 0.076040 3.93958 5.00437 23.50426 -0.083184 -0.044634 0.043196 4.07023 2.85211 18.94168 0.018607 0.002571 0.076040 ----------------------------------------------------------------------------------- total drift: -0.001809 -0.001629 -0.030671 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.5574949000 eV energy without entropy= -503.5330766035 energy(sigma->0) = -503.54528575 d Force = 0.2742250E-01[-0.176E-02, 0.566E-01] d Energy = 0.2802634E-01-0.604E-03 d Force = 0.1141642E+01[ 0.150E+01, 0.787E+00] d Ewald = 0.1142502E+01-0.860E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1591243E-01 (-0.1607303E+01) number of electron 320.0000086 magnetization augmentation part 24.2551714 magnetization free energy = -0.498485084482E+03 energy without entropy= -0.498460234482E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3094059E-01 (-0.3427622E-01) number of electron 320.0000086 magnetization augmentation part 24.2636446 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9326 0.9326 free energy = -0.498516025073E+03 energy without entropy= -0.498494998161E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.1345141E-01 (-0.1286330E-01) number of electron 320.0000086 magnetization augmentation part 24.2399138 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6281 1.0252 0.2309 free energy = -0.498529476482E+03 energy without entropy= -0.498502642191E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.1583324E-01 (-0.3317324E-02) number of electron 320.0000086 magnetization augmentation part 24.2627503 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9644 1.7824 0.9069 0.2039 free energy = -0.498513643244E+03 energy without entropy= -0.498492699442E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1276466E-03 (-0.4934421E-03) number of electron 320.0000086 magnetization augmentation part 24.2576213 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9570 2.1024 0.9000 0.6141 0.2115 free energy = -0.498513515598E+03 energy without entropy= -0.498491948394E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.2029396E-04 (-0.1331052E-02) number of electron 320.0000086 magnetization augmentation part 24.2616777 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9580 2.1871 1.0289 1.0289 0.2171 0.3278 free energy = -0.498513535892E+03 energy without entropy= -0.498492665836E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.5165586E-03 (-0.1668580E-03) number of electron 320.0000086 magnetization augmentation part 24.2591141 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9844 2.2980 1.1407 1.1407 0.7937 0.2176 0.3161 free energy = -0.498513019333E+03 energy without entropy= -0.498490919768E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1051665E-04 (-0.8866509E-05) number of electron 320.0000086 magnetization augmentation part 24.2591141 magnetization free energy = -0.498513008817E+03 energy without entropy= -0.498490452436E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5254 2 -41.5255 3 -44.8381 4 -44.8381 5 -99.8722 6 -96.0484 7 -99.8722 8 -96.0496 9 -79.6729 10 -75.7720 11 -79.6729 12 -75.7721 13 -79.7469 14 -75.4349 15 -79.7470 16 -75.4349 17 -79.2038 18 -76.1413 19 -79.2038 20 -76.1417 21 -79.5947 22 -76.0128 23 -79.5947 24 -76.0129 25 -78.3769 26 -77.0389 27 -78.3768 28 -77.0390 29 -78.7390 30 -76.4029 31 -78.7390 32 -76.4029 33 -77.4516 34 -77.4777 35 -77.4521 36 -77.4774 37 -80.5147 38 -81.3619 39 -80.5146 40 -81.3619 41 -80.2363 42 -81.1864 43 -80.2363 44 -81.1864 45 -81.8300 46 -79.9761 47 -81.8300 48 -79.9761 49 -42.2875 50 -39.6270 51 -42.2874 52 -39.6270 53 -42.1673 54 -40.1603 55 -42.1672 56 -40.1605 57 -42.4698 58 -39.6508 59 -42.4698 60 -39.6508 61 -42.4312 62 -39.6718 63 -42.4312 64 -39.6719 65 -41.0827 66 -40.0103 67 -41.0832 68 -40.0098 69 -40.3914 70 -41.0997 71 -40.3919 72 -41.0992 73 -43.2259 74 -44.9688 75 -43.2259 76 -44.9688 77 -43.5603 78 -44.8797 79 -43.5603 80 -44.8797 81 -43.3736 82 -45.1914 83 -43.3735 84 -45.1914 85 -43.3852 86 -44.1022 87 -43.3852 88 -44.1022 89 -45.5991 90 -43.3618 91 -45.5991 92 -43.3617 93 -45.4270 94 -43.1673 95 -45.4270 96 -43.1674 E-fermi : -1.9123 XC(G=0): -4.3695 alpha+bet : -3.1374 Fermi energy: -1.9123374840 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3230 2.00000 2 -28.3065 2.00000 3 -26.4936 2.00000 4 -26.4749 2.00000 5 -25.9767 2.00000 6 -25.9743 2.00000 7 -25.8235 2.00000 8 -25.8059 2.00000 9 -25.1425 2.00000 10 -25.0360 2.00000 11 -24.8874 2.00000 12 -24.8635 2.00000 13 -24.6043 2.00000 14 -24.5904 2.00000 15 -24.4552 2.00000 16 -24.4373 2.00000 17 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0.170E+01 0.422E+01 0.510E-03 0.691E-04 -.270E-02 ----------------------------------------------------------------------------------------------- -.213E+02 0.919E+02 0.824E+02 0.298E-12 -.220E-12 0.280E-11 0.213E+02 -.919E+02 -.822E+02 -.211E-02 -.111E-01 -.174E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11432 -0.11663 15.16198 0.064179 0.104282 -0.032254 3.49092 4.83366 15.16198 0.064179 0.104282 -0.032254 6.76663 9.13773 21.16178 0.035747 0.041295 -0.078244 3.16140 4.18744 21.16178 0.035747 0.041295 -0.078244 3.16086 8.06045 18.71059 0.100760 0.003364 -0.031370 3.87563 1.76960 12.51956 -0.148877 0.077481 0.005122 6.76609 3.11016 18.71059 0.100760 0.003364 -0.031370 0.27039 6.71990 12.51956 -0.148877 0.077481 0.005122 0.81110 2.27964 18.73106 -0.006937 -0.008445 -0.138647 6.46906 7.78956 12.33343 0.075432 -0.111737 0.101380 4.41633 7.22993 18.73106 -0.006937 -0.008445 -0.138647 2.86383 2.83926 12.33343 0.075432 -0.111737 0.101380 3.09174 8.76316 20.05948 -0.064062 0.227136 0.390715 3.86263 0.78310 11.46558 0.042853 -0.095136 0.021939 6.69697 3.81286 20.05948 -0.064062 0.227136 0.390715 0.25740 5.73340 11.46558 0.042853 -0.095136 0.021939 3.18554 9.01985 17.62318 0.083984 -0.123223 0.134666 3.58138 1.07752 13.89381 0.096070 0.045931 -0.015485 6.79078 4.06956 17.62318 0.083984 -0.123223 0.134666 -0.02386 6.02781 13.89381 0.096070 0.045931 -0.015485 1.99206 7.13571 18.66410 -0.073378 -0.057555 -0.202947 5.23302 2.41169 12.68830 0.016722 -0.043698 0.020061 5.59730 2.18542 18.66410 -0.073378 -0.057555 -0.202947 1.62778 7.36199 12.68830 0.016722 -0.043698 0.020061 1.39196 0.81855 16.35827 -0.024608 0.049703 0.040760 5.37062 8.98252 14.31997 0.124784 0.068531 0.026043 4.99720 5.76884 16.35827 -0.024608 0.049703 0.040760 1.76538 4.03222 14.31997 0.124784 0.068531 0.026043 2.28917 4.89137 16.99847 0.021272 0.176126 -0.065903 4.82123 4.82560 13.69358 0.035848 0.043425 0.095422 5.89440 -0.05893 16.99847 0.021272 0.176126 -0.065903 1.21600 9.77590 13.69358 0.035848 0.043425 0.095422 0.61483 7.85623 15.74028 -0.120871 -0.067957 0.078276 6.70722 1.93671 14.73591 -0.005696 0.103091 0.176966 4.22007 2.90594 15.74028 -0.120871 -0.067957 0.078276 3.10198 6.88700 14.73591 -0.005696 0.103091 0.176966 1.09561 0.50072 20.54719 0.009802 0.160600 -0.063588 1.15691 8.04634 22.42483 -0.043877 -0.160873 -0.475993 4.70085 5.45101 20.54719 0.009802 0.160600 -0.063588 4.76214 3.09605 22.42483 -0.043877 -0.160873 -0.475993 1.56126 5.35990 20.61214 0.073916 -0.085380 0.023084 1.95792 2.64982 21.99994 -0.014292 0.013211 0.039417 5.16649 0.40960 20.61214 0.073916 -0.085380 0.023084 5.56316 7.60012 21.99994 -0.014292 0.013211 0.039417 3.13200 5.29270 23.03106 0.028079 -0.059288 0.104775 3.27520 3.07376 19.50126 -0.046061 -0.052424 0.023291 6.73724 0.34240 23.03106 0.028079 -0.059288 0.104775 6.88044 8.02405 19.50126 -0.046061 -0.052424 0.023291 1.22473 1.36518 17.15264 -0.016671 -0.084245 -0.093519 5.72396 8.53389 13.46276 -0.057710 -0.087007 0.031682 4.82996 6.31548 17.15264 -0.016671 -0.084245 -0.093519 2.11873 3.58359 13.46276 -0.057710 -0.087007 0.031682 2.13674 0.22935 16.58255 -0.007730 -0.027261 0.073906 4.71281 9.69356 14.05011 -0.085764 -0.010063 -0.008193 5.74198 5.17965 16.58255 -0.007730 -0.027261 0.073906 1.10757 4.74326 14.05011 -0.085764 -0.010063 -0.008193 1.40722 4.52777 16.78846 -0.053062 -0.071887 -0.065189 5.69199 5.31841 13.73030 -0.026200 -0.027401 -0.017006 5.01245 9.47806 16.78846 -0.053062 -0.071887 -0.065189 2.08676 0.36812 13.73030 -0.026200 -0.027401 -0.017006 2.10411 5.80675 17.30767 0.022691 -0.134965 -0.037526 4.97706 3.97921 13.19278 0.077783 0.013610 -0.207251 5.70934 0.85646 17.30767 0.022691 -0.134965 -0.037526 1.37183 8.92950 13.19278 0.077783 0.013610 -0.207251 1.56117 7.77026 15.46369 -0.004792 0.008805 0.105498 6.20214 2.06377 13.85218 -0.105486 -0.010956 -0.134962 5.16641 2.81996 15.46369 -0.004792 0.008805 0.105498 2.59691 7.01406 13.85218 -0.105486 -0.010956 -0.134962 0.20098 7.14742 15.14622 -0.010504 0.004213 -0.119483 0.32362 2.46775 14.65288 -0.095568 -0.060561 -0.063521 3.80621 2.19713 15.14622 -0.010504 0.004213 -0.119483 3.92885 7.41804 14.65288 -0.095568 -0.060561 -0.063521 0.89849 1.13038 19.75551 -0.008736 -0.072163 0.141742 0.84675 7.11319 22.38325 0.105835 0.203103 -0.020424 4.50373 6.08067 19.75551 -0.008736 -0.072163 0.141742 4.45198 2.16289 22.38325 0.105835 0.203103 -0.020424 1.87720 9.83704 20.24372 0.031840 -0.082724 0.092453 1.99579 8.03339 21.91081 -0.061102 0.034614 -0.115698 5.48244 4.88674 20.24372 0.031840 -0.082724 0.092453 5.60102 3.08309 21.91081 -0.061102 0.034614 -0.115698 0.76617 4.79503 20.36883 -0.056859 -0.036991 0.012756 1.12653 2.82645 22.47722 0.039943 0.012104 -0.004767 4.37140 -0.15527 20.36883 -0.056859 -0.036991 0.012756 4.73177 7.77674 22.47722 0.039943 0.012104 -0.004767 1.70163 5.96344 19.82205 0.123075 0.102869 0.151538 1.74361 1.85463 21.42277 -0.046336 -0.021857 0.017651 5.30687 1.01315 19.82205 0.123075 0.102869 0.151538 5.34884 6.80492 21.42277 -0.046336 -0.021857 0.017651 2.38524 5.08977 23.63206 0.141019 0.087509 -0.025825 2.46797 2.95939 18.94476 -0.046620 0.035911 0.023878 5.99047 0.13947 23.63206 0.141019 0.087509 -0.025825 6.07320 7.90968 18.94476 -0.046620 0.035911 0.023878 0.33535 0.05024 23.50490 -0.151644 -0.027292 0.002848 0.46504 7.80179 18.94664 0.031815 0.004172 0.081927 3.94058 5.00053 23.50490 -0.151644 -0.027292 0.002848 4.07027 2.85150 18.94664 0.031815 0.004172 0.081927 ----------------------------------------------------------------------------------- total drift: 0.001402 -0.003771 -0.024869 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.6051437141 eV energy without entropy= -503.5825873335 energy(sigma->0) = -503.59386552 d Force = 0.4742226E-01[ 0.351E-01, 0.597E-01] d Energy = 0.4764881E-01-0.227E-03 d Force =-0.1681693E+02[-0.167E+02,-0.170E+02] d Ewald =-0.1681688E+02-0.501E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.047649 1 .order -0.047422 -0.059712 -0.035133 (g-gl).g = 0.228E+00 g.g = 0.241E+00 gl.gl = 0.293E+00 g(Force) = 0.241E+00 g(Stress)= 0.000E+00 ortho =-0.565E-02 gamma = 0.77839 trial = 0.25249 opt step = 0.61338 (harmonic = 0.61338) maximal distance =0.03818127 next E = -503.630025 (d E = -0.07253) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3814304E-01 (-0.3277420E+01) number of electron 320.0000046 magnetization augmentation part 24.2584657 magnetization free energy = -0.498474876297E+03 energy without entropy= -0.498452227632E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.6227288E-01 (-0.6970055E-01) number of electron 320.0000047 magnetization augmentation part 24.2635794 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9939 0.9939 free energy = -0.498537149174E+03 energy without entropy= -0.498515816272E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1548011E-02 (-0.5094809E-02) number of electron 320.0000047 magnetization augmentation part 24.2594793 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7057 1.0302 0.3812 free energy = -0.498538697185E+03 energy without entropy= -0.498519843816E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.3760003E-03 (-0.1643583E-01) number of electron 320.0000047 magnetization augmentation part 24.2594455 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9806 1.8330 0.9383 0.1706 free energy = -0.498539073185E+03 energy without entropy= -0.498520472568E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.7151750E-02 (-0.1323597E-02) number of electron 320.0000047 magnetization augmentation part 24.2603313 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0828 2.1154 1.0217 1.0217 0.1724 free energy = -0.498531921435E+03 energy without entropy= -0.498510986836E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.4844075E-04 (-0.2946591E-03) number of electron 320.0000047 magnetization augmentation part 24.2592771 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0978 2.2786 1.1403 1.1403 0.7572 0.1728 free energy = -0.498531969876E+03 energy without entropy= -0.498510982613E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2802833E-04 (-0.1016949E-03) number of electron 320.0000047 magnetization augmentation part 24.2598953 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0949 2.3636 0.1729 1.1432 1.1432 0.8733 0.8733 free energy = -0.498531941848E+03 energy without entropy= -0.498510926548E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.6531991E-06 (-0.4792951E-04) number of electron 320.0000047 magnetization augmentation part 24.2598953 magnetization free energy = -0.498531942501E+03 energy without entropy= -0.498510933831E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5553 2 -41.5553 3 -44.7877 4 -44.7877 5 -99.8684 6 -96.0739 7 -99.8684 8 -96.0771 9 -79.6524 10 -75.8133 11 -79.6524 12 -75.8091 13 -79.7112 14 -75.4113 15 -79.7112 16 -75.4165 17 -79.2663 18 -76.2029 19 -79.2663 20 -76.2039 21 -79.5802 22 -76.0340 23 -79.5802 24 -76.0374 25 -78.4251 26 -77.0749 27 -78.4251 28 -77.0747 29 -78.7683 30 -76.4291 31 -78.7683 32 -76.4295 33 -77.4741 34 -77.4961 35 -77.4742 36 -77.4962 37 -80.5259 38 -81.3009 39 -80.5259 40 -81.3009 41 -80.1864 42 -81.1311 43 -80.1864 44 -81.1311 45 -81.8145 46 -79.9633 47 -81.8145 48 -79.9633 49 -42.3463 50 -39.5873 51 -42.3463 52 -39.5868 53 -42.1986 54 -40.3039 55 -42.1986 56 -40.3041 57 -42.4977 58 -39.6308 59 -42.4977 60 -39.6306 61 -42.4683 62 -39.6812 63 -42.4683 64 -39.6817 65 -41.1465 66 -40.0015 67 -41.1466 68 -40.0017 69 -40.3787 70 -41.1041 71 -40.3786 72 -41.1040 73 -43.3052 74 -44.9175 75 -43.3052 76 -44.9175 77 -43.5754 78 -44.8060 79 -43.5754 80 -44.8060 81 -43.3519 82 -45.1567 83 -43.3519 84 -45.1567 85 -43.2750 86 -44.0699 87 -43.2750 88 -44.0699 89 -45.5598 90 -43.3250 91 -45.5598 92 -43.3250 93 -45.3842 94 -43.1579 95 -45.3842 96 -43.1579 E-fermi : -1.9177 XC(G=0): -4.3549 alpha+bet : -3.1374 Fermi energy: -1.9176602037 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3336 2.00000 2 -28.3174 2.00000 3 -26.4565 2.00000 4 -26.4381 2.00000 5 -25.9250 2.00000 6 -25.9231 2.00000 7 -25.7882 2.00000 8 -25.7660 2.00000 9 -25.1542 2.00000 10 -25.0659 2.00000 11 -24.8472 2.00000 12 -24.8217 2.00000 13 -24.5927 2.00000 14 -24.5667 2.00000 15 -24.4909 2.00000 16 -24.4725 2.00000 17 -24.2407 2.00000 18 -24.1725 2.00000 19 -24.1046 2.00000 20 -24.0756 2.00000 21 -23.9820 2.00000 22 -23.8362 2.00000 23 -23.4848 2.00000 24 -23.4559 2.00000 25 -23.1646 2.00000 26 -23.1495 2.00000 27 -22.2447 2.00000 28 -22.2284 2.00000 29 -21.9195 2.00000 30 -21.9144 2.00000 31 -21.6317 2.00000 32 -21.5510 2.00000 33 -21.1530 2.00000 34 -21.0402 2.00000 35 -20.3612 2.00000 36 -20.3415 2.00000 37 -20.3197 2.00000 38 -20.3000 2.00000 39 -20.1982 2.00000 40 -20.1094 2.00000 41 -14.6327 2.00000 42 -14.2730 2.00000 43 -14.2422 2.00000 44 -14.1387 2.00000 45 -13.7507 2.00000 46 -13.6434 2.00000 47 -13.5241 2.00000 48 -13.4374 2.00000 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-3.8315 2.00000 151 -3.7518 2.00000 152 -3.7380 2.00000 153 -3.3944 2.00000 154 -3.3582 2.00000 155 -2.5018 2.00000 156 -2.4148 2.00000 157 -2.2046 2.00000 158 -2.1825 2.00000 159 -2.1407 2.00000 160 -1.9802 1.92287 161 -1.9487 1.61927 162 -0.9711 0.00000 163 -0.4010 0.00000 164 -0.1212 0.00000 165 0.5766 0.00000 166 0.8419 0.00000 167 0.9994 0.00000 168 1.2804 0.00000 169 1.4373 0.00000 170 1.5893 0.00000 171 1.8082 0.00000 172 1.9841 0.00000 173 2.1423 0.00000 174 2.2676 0.00000 175 2.3645 0.00000 176 2.3689 0.00000 177 2.6180 0.00000 178 2.7450 0.00000 179 2.8305 0.00000 180 2.8322 0.00000 181 2.9772 0.00000 182 3.0439 0.00000 183 3.0656 0.00000 184 3.2659 0.00000 185 3.2760 0.00000 186 3.3918 0.00000 187 3.5436 0.00000 188 3.5562 0.00000 189 3.7196 0.00000 190 3.7792 0.00000 191 3.8289 0.00000 192 3.9723 0.00000 193 4.0322 0.00000 194 4.0343 0.00000 195 4.1612 0.00000 196 4.1930 0.00000 197 4.2001 0.00000 198 4.2318 0.00000 199 4.2671 0.00000 200 4.4189 0.00000 201 4.5493 0.00000 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1289644 Edisp (eV): -5.09774 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77882.39195 77809.04089-84380.68392 -127.81742 633.38769 76.98471 Hartree 82597.23883 82829.95092-76856.98100 -96.09332 319.47242 112.10944 E(xc) -1468.48284 -1470.34718 -1472.09900 -0.43102 1.69609 -0.16945 Local ************************156903.68789 224.17270 -876.56636 -212.53144 n-local -844.29893 -841.31106 -848.63677 0.63803 2.37959 0.00307 augment 203.58146 213.98910 217.90673 -0.17747 -5.07867 1.66505 Kinetic 6017.72945 6157.68554 6224.73480 -2.28020 -73.88170 23.26440 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.53041 -6.71358 -5.87931 -0.01522 0.19892 -0.01021 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-.244E-02 -.675E+02 0.145E+02 -.224E+03 0.741E+02 -.168E+02 0.228E+03 -.679E+01 0.230E+01 -.377E+01 -.142E-03 0.298E-03 0.294E-02 -.313E+02 0.127E+02 -.149E+02 0.374E+02 -.145E+02 0.108E+02 -.607E+01 0.177E+01 0.421E+01 0.725E-03 0.241E-03 -.199E-02 -.675E+02 0.145E+02 -.224E+03 0.741E+02 -.168E+02 0.228E+03 -.679E+01 0.230E+01 -.377E+01 -.143E-03 0.254E-03 0.294E-02 -.313E+02 0.127E+02 -.149E+02 0.374E+02 -.145E+02 0.108E+02 -.607E+01 0.177E+01 0.421E+01 0.719E-03 -.965E-04 -.311E-02 ----------------------------------------------------------------------------------------------- -.200E+02 0.901E+02 0.823E+02 -.220E-12 0.142E-13 0.101E-11 0.200E+02 -.901E+02 -.825E+02 -.222E-01 -.197E-01 0.183E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11418 -0.11758 15.15954 0.053536 0.098853 -0.031261 3.49105 4.83272 15.15954 0.053536 0.098853 -0.031261 6.76483 9.14486 21.16214 0.035455 -0.001267 -0.038217 3.15959 4.19457 21.16214 0.035455 -0.001267 -0.038217 3.16065 8.06054 18.72178 0.021154 -0.309549 0.436865 3.87407 1.76742 12.52628 -0.065962 -0.136316 -0.347046 6.76589 3.11024 18.72178 0.021154 -0.309549 0.436865 0.26883 6.71772 12.52628 -0.065962 -0.136316 -0.347046 0.81049 2.28235 18.73764 0.022716 -0.017020 -0.198437 6.46643 7.78304 12.34018 -0.035478 -0.016446 0.140821 4.41572 7.23264 18.73764 0.022716 -0.017020 -0.198437 2.86119 2.83275 12.34018 -0.035478 -0.016446 0.140821 3.09497 8.75237 20.08195 -0.102968 0.209503 0.232552 3.85731 0.77610 11.46999 0.046392 0.073755 0.215005 6.70020 3.80207 20.08195 -0.102968 0.209503 0.232552 0.25207 5.72639 11.46999 0.046392 0.073755 0.215005 3.17587 9.01978 17.64523 0.084862 0.187697 -0.168291 3.59107 1.07646 13.89764 -0.000211 0.026857 0.098591 6.78110 4.06949 17.64523 0.084862 0.187697 -0.168291 -0.01417 6.02675 13.89764 -0.000211 0.026857 0.098591 1.99124 7.13156 18.67433 -0.010713 0.006191 -0.234934 5.23093 2.41217 12.68268 0.059835 -0.039655 0.054774 5.59647 2.18127 18.67433 -0.010713 0.006191 -0.234934 1.62570 7.36246 12.68268 0.059835 -0.039655 0.054774 1.38296 0.80952 16.35988 0.082315 -0.019031 0.009572 5.36503 8.98573 14.32433 0.456895 -0.313459 -0.059318 4.98820 5.75981 16.35988 0.082315 -0.019031 0.009572 1.75980 4.03544 14.32433 0.456895 -0.313459 -0.059318 2.28552 4.88781 17.00099 -0.005764 0.124638 -0.108318 4.81457 4.82412 13.68575 0.327596 0.165667 0.085064 5.89075 -0.06248 17.00099 -0.005764 0.124638 -0.108318 1.20933 9.77442 13.68575 0.327596 0.165667 0.085064 0.61758 7.85739 15.74039 -0.314281 -0.128008 0.050293 6.70436 1.93768 14.73402 0.033529 0.146577 0.094759 4.22281 2.90709 15.74039 -0.314281 -0.128008 0.050293 3.09912 6.88797 14.73402 0.033529 0.146577 0.094759 1.10200 0.50483 20.55278 -0.020259 0.038056 0.076093 1.16184 8.04636 22.41262 -0.050823 -0.172780 -0.475345 4.70723 5.45513 20.55278 -0.020259 0.038056 0.076093 4.76708 3.09607 22.41262 -0.050823 -0.172780 -0.475345 1.56684 5.36350 20.60377 0.094495 -0.010903 -0.066760 1.95714 2.65186 22.00024 0.040290 0.061439 0.053111 5.17208 0.41320 20.60377 0.094495 -0.010903 -0.066760 5.56238 7.60216 22.00024 0.040290 0.061439 0.053111 3.13250 5.28209 23.02561 0.037345 -0.068860 0.261131 3.27739 3.08182 19.50770 -0.146086 -0.083452 -0.096675 6.73773 0.33179 23.02561 0.037345 -0.068860 0.261131 6.88263 8.03211 19.50770 -0.146086 -0.083452 -0.096675 1.21904 1.36841 17.14427 -0.031301 -0.042640 -0.022355 5.72017 8.52414 13.46471 -0.097771 0.009722 0.183393 4.82427 6.31870 17.14427 -0.031301 -0.042640 -0.022355 2.11493 3.57385 13.46471 -0.097771 0.009722 0.183393 2.13507 0.22880 16.58875 -0.083247 0.018533 0.052953 4.72249 9.69490 14.04963 -0.323025 0.213182 -0.098500 5.74030 5.17909 16.58875 -0.083247 0.018533 0.052953 1.11726 4.74461 14.04963 -0.323025 0.213182 -0.098500 1.40447 4.53100 16.77314 -0.008762 -0.050881 -0.049397 5.69400 5.31458 13.72470 -0.260603 -0.133873 -0.006523 5.00971 9.48129 16.77314 -0.008762 -0.050881 -0.049397 2.08877 0.36429 13.72470 -0.260603 -0.133873 -0.006523 2.10378 5.80533 17.30261 0.003088 -0.096483 -0.011302 4.97618 3.97681 13.18638 0.047169 0.021265 -0.197141 5.70902 0.85503 17.30261 0.003088 -0.096483 -0.011302 1.37095 8.92711 13.18638 0.047169 0.021265 -0.197141 1.56199 7.77803 15.46690 0.114058 -0.023316 0.055700 6.20007 2.06341 13.84623 -0.085323 -0.015394 -0.066163 5.16723 2.82774 15.46690 0.114058 -0.023316 0.055700 2.59484 7.01370 13.84623 -0.085323 -0.015394 -0.066163 0.20548 7.14471 15.14265 0.059573 0.086774 -0.049259 0.32112 2.47096 14.64844 -0.153620 -0.101684 -0.050214 3.81072 2.19442 15.14265 0.059573 0.086774 -0.049259 3.92636 7.42125 14.64844 -0.153620 -0.101684 -0.050214 0.90061 1.12244 19.76246 -0.012643 0.036021 0.012085 0.85590 7.11192 22.37008 0.089760 0.211815 -0.021851 4.50585 6.07273 19.76246 -0.012643 0.036021 0.012085 4.46113 2.16163 22.37008 0.089760 0.211815 -0.021851 1.88047 9.83575 20.25552 0.075311 -0.092606 0.073497 1.98750 8.03925 21.87744 -0.015828 0.043426 -0.126347 5.48570 4.88546 20.25552 0.075311 -0.092606 0.073497 5.59273 3.08896 21.87744 -0.015828 0.043426 -0.126347 0.76866 4.80223 20.36695 -0.063521 -0.060284 0.024463 1.13112 2.82943 22.48416 -0.001470 0.014315 0.006610 4.37389 -0.14806 20.36695 -0.063521 -0.060284 0.024463 4.73635 7.77973 22.48416 -0.001470 0.014315 0.006610 1.71356 5.96195 19.80440 0.089941 0.050951 0.271286 1.73858 1.86057 21.42191 -0.049675 -0.054615 0.003137 5.31879 1.01165 19.80440 0.089941 0.050951 0.271286 5.34382 6.81087 21.42191 -0.049675 -0.054615 0.003137 2.38338 5.10071 23.63404 0.225144 0.096647 -0.098876 2.46864 2.97084 18.94815 0.037512 0.043306 0.093033 5.98861 0.15041 23.63404 0.225144 0.096647 -0.098876 6.07388 7.92113 18.94815 0.037512 0.043306 0.093033 0.33678 0.04475 23.50580 -0.245677 -0.003476 -0.055119 0.46511 7.80092 18.95374 0.047038 0.006808 0.092863 3.94202 4.99505 23.50580 -0.245677 -0.003476 -0.055119 4.07034 2.85062 18.95374 0.047038 0.006808 0.092863 ----------------------------------------------------------------------------------- total drift: 0.007530 -0.001784 -0.015351 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.6296826461 eV energy without entropy= -503.6086739762 energy(sigma->0) = -503.61917831 d Force = 0.2428953E-01[-0.164E-02, 0.502E-01] d Energy = 0.2453893E-01-0.249E-03 d Force =-0.2352371E+02[-0.232E+02,-0.238E+02] d Ewald =-0.2352348E+02-0.222E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1310144E-01 (-0.2097214E+01) number of electron 320.0000022 magnetization augmentation part 24.2673545 magnetization free energy = -0.498545043291E+03 energy without entropy= -0.498524121345E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3992293E-01 (-0.4620543E-01) number of electron 320.0000022 magnetization augmentation part 24.2683680 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8170 0.8170 free energy = -0.498584966224E+03 energy without entropy= -0.498565139033E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.1731200E-01 (-0.2510121E-01) number of electron 320.0000022 magnetization augmentation part 24.2663758 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6619 1.0082 0.3155 free energy = -0.498602278225E+03 energy without entropy= -0.498584561399E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.2116284E-01 (-0.1726652E-02) number of electron 320.0000022 magnetization augmentation part 24.2656940 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0058 1.7798 0.8971 0.3403 free energy = -0.498581115387E+03 energy without entropy= -0.498560331447E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.3399871E-02 (-0.3454926E-02) number of electron 320.0000022 magnetization augmentation part 24.2659441 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1008 2.2423 0.9978 0.4063 0.7570 free energy = -0.498584515258E+03 energy without entropy= -0.498565855095E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.5019956E-02 (-0.1763857E-01) number of electron 320.0000022 magnetization augmentation part 24.2660396 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0282 2.3526 0.9922 0.9922 0.4019 0.4019 free energy = -0.498589535214E+03 energy without entropy= -0.498571790399E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.8283970E-02 (-0.5154451E-03) number of electron 320.0000022 magnetization augmentation part 24.2655353 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9996 2.4082 1.0251 1.0251 0.5477 0.4957 0.4957 free energy = -0.498581251244E+03 energy without entropy= -0.498560771250E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.5005474E-03 (-0.2734180E-03) number of electron 320.0000022 magnetization augmentation part 24.2657340 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0599 2.4143 1.3900 1.2318 0.7172 0.7172 0.4745 0.4745 free energy = -0.498580750696E+03 energy without entropy= -0.498559844178E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3103175E-04 (-0.2143257E-04) number of electron 320.0000022 magnetization augmentation part 24.2657340 magnetization free energy = -0.498580781728E+03 energy without entropy= -0.498559902470E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5637 2 -41.5639 3 -44.7407 4 -44.7408 5 -99.8592 6 -96.1091 7 -99.8593 8 -96.1074 9 -79.6566 10 -75.8526 11 -79.6565 12 -75.8563 13 -79.7114 14 -75.4701 15 -79.7114 16 -75.4666 17 -79.2152 18 -76.2199 19 -79.2153 20 -76.2189 21 -79.5844 22 -76.0604 23 -79.5845 24 -76.0579 25 -78.4384 26 -77.0804 27 -78.4382 28 -77.0806 29 -78.7653 30 -76.4595 31 -78.7653 32 -76.4593 33 -77.4619 34 -77.5016 35 -77.4624 36 -77.5010 37 -80.5311 38 -81.2475 39 -80.5311 40 -81.2475 41 -80.1460 42 -81.0728 43 -80.1460 44 -81.0728 45 -81.7963 46 -79.9514 47 -81.7963 48 -79.9513 49 -42.3756 50 -39.6082 51 -42.3754 52 -39.6099 53 -42.2109 54 -40.2671 55 -42.2107 56 -40.2667 57 -42.4762 58 -39.7030 59 -42.4762 60 -39.7033 61 -42.5039 62 -39.6662 63 -42.5039 64 -39.6645 65 -41.1110 66 -39.9686 67 -41.1120 68 -39.9665 69 -40.3657 70 -41.1395 71 -40.3670 72 -41.1385 73 -43.3650 74 -44.9353 75 -43.3650 76 -44.9353 77 -43.5642 78 -44.7613 79 -43.5642 80 -44.7613 81 -43.3166 82 -45.1113 83 -43.3166 84 -45.1113 85 -43.2217 86 -44.0118 87 -43.2217 88 -44.0118 89 -45.5765 90 -43.3331 91 -45.5765 92 -43.3330 93 -45.4049 94 -43.1435 95 -45.4049 96 -43.1436 E-fermi : -1.9627 XC(G=0): -4.3574 alpha+bet : -3.1374 Fermi energy: -1.9626940884 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3033 2.00000 2 -28.2867 2.00000 3 -26.4640 2.00000 4 -26.4472 2.00000 5 -25.9048 2.00000 6 -25.9024 2.00000 7 -25.7450 2.00000 8 -25.7231 2.00000 9 -25.1569 2.00000 10 -25.0695 2.00000 11 -24.8172 2.00000 12 -24.7860 2.00000 13 -24.5776 2.00000 14 -24.5523 2.00000 15 -24.5375 2.00000 16 -24.5194 2.00000 17 -24.1816 2.00000 18 -24.1188 2.00000 19 -24.1172 2.00000 20 -24.0871 2.00000 21 -23.9626 2.00000 22 -23.8199 2.00000 23 -23.4875 2.00000 24 -23.4572 2.00000 25 -23.1830 2.00000 26 -23.1684 2.00000 27 -22.2335 2.00000 28 -22.2153 2.00000 29 -21.9134 2.00000 30 -21.9072 2.00000 31 -21.6324 2.00000 32 -21.5485 2.00000 33 -21.1770 2.00000 34 -21.0691 2.00000 35 -20.4179 2.00000 36 -20.3822 2.00000 37 -20.3679 2.00000 38 -20.3421 2.00000 39 -20.2356 2.00000 40 -20.1272 2.00000 41 -14.6318 2.00000 42 -14.2932 2.00000 43 -14.2631 2.00000 44 -14.1380 2.00000 45 -13.7387 2.00000 46 -13.6125 2.00000 47 -13.5060 2.00000 48 -13.4082 2.00000 49 -13.3019 2.00000 50 -13.0823 2.00000 51 -13.0360 2.00000 52 -12.7155 2.00000 53 -12.5162 2.00000 54 -12.3747 2.00000 55 -11.8489 2.00000 56 -11.7697 2.00000 57 -11.6903 2.00000 58 -11.4993 2.00000 59 -11.4034 2.00000 60 -11.3652 2.00000 61 -11.3080 2.00000 62 -11.2160 2.00000 63 -11.1678 2.00000 64 -10.9992 2.00000 65 -10.9959 2.00000 66 -10.8647 2.00000 67 -10.7041 2.00000 68 -10.6359 2.00000 69 -10.5539 2.00000 70 -10.3984 2.00000 71 -10.3047 2.00000 72 -10.2578 2.00000 73 -10.0725 2.00000 74 -10.0615 2.00000 75 -9.9825 2.00000 76 -9.9464 2.00000 77 -9.8698 2.00000 78 -9.8059 2.00000 79 -9.6762 2.00000 80 -9.5997 2.00000 81 -9.5760 2.00000 82 -9.5245 2.00000 83 -9.4413 2.00000 84 -9.4305 2.00000 85 -9.1412 2.00000 86 -8.7462 2.00000 87 -8.6489 2.00000 88 -8.6414 2.00000 89 -8.5979 2.00000 90 -8.5199 2.00000 91 -8.4953 2.00000 92 -8.3922 2.00000 93 -8.2594 2.00000 94 -8.2448 2.00000 95 -8.2361 2.00000 96 -8.1704 2.00000 97 -8.1352 2.00000 98 -8.0302 2.00000 99 -7.9809 2.00000 100 -7.9532 2.00000 101 -7.9026 2.00000 102 -7.8563 2.00000 103 -7.8562 2.00000 104 -7.7676 2.00000 105 -7.7556 2.00000 106 -7.7191 2.00000 107 -7.6854 2.00000 108 -7.5917 2.00000 109 -7.5794 2.00000 110 -7.5498 2.00000 111 -7.4367 2.00000 112 -7.3600 2.00000 113 -7.3532 2.00000 114 -7.2882 2.00000 115 -7.1676 2.00000 116 -6.9835 2.00000 117 -6.9160 2.00000 118 -6.8174 2.00000 119 -6.7576 2.00000 120 -6.7394 2.00000 121 -6.7078 2.00000 122 -6.6813 2.00000 123 -6.4791 2.00000 124 -6.4576 2.00000 125 -6.3615 2.00000 126 -6.1108 2.00000 127 -6.0364 2.00000 128 -5.9793 2.00000 129 -5.8751 2.00000 130 -5.8683 2.00000 131 -5.8542 2.00000 132 -5.8379 2.00000 133 -5.6126 2.00000 134 -5.5443 2.00000 135 -5.2968 2.00000 136 -5.2735 2.00000 137 -4.9780 2.00000 138 -4.9249 2.00000 139 -4.8949 2.00000 140 -4.7034 2.00000 141 -4.6214 2.00000 142 -4.4468 2.00000 143 -4.4401 2.00000 144 -4.3873 2.00000 145 -4.2646 2.00000 146 -4.2481 2.00000 147 -3.9999 2.00000 148 -3.9289 2.00000 149 -3.8786 2.00000 150 -3.8726 2.00000 151 -3.7862 2.00000 152 -3.7730 2.00000 153 -3.4204 2.00000 154 -3.3853 2.00000 155 -2.5290 2.00000 156 -2.4434 2.00000 157 -2.2488 2.00000 158 -2.1828 2.00000 159 -2.1310 2.00000 160 -2.0258 1.92593 161 -1.9931 1.60994 162 -0.9281 0.00000 163 -0.3370 0.00000 164 -0.0876 0.00000 165 0.6236 0.00000 166 0.8702 0.00000 167 1.0508 0.00000 168 1.3450 0.00000 169 1.4861 0.00000 170 1.6213 0.00000 171 1.8497 0.00000 172 1.9996 0.00000 173 2.1693 0.00000 174 2.2961 0.00000 175 2.3881 0.00000 176 2.4099 0.00000 177 2.6424 0.00000 178 2.7642 0.00000 179 2.8610 0.00000 180 2.8646 0.00000 181 3.0037 0.00000 182 3.0561 0.00000 183 3.0757 0.00000 184 3.2821 0.00000 185 3.2889 0.00000 186 3.4003 0.00000 187 3.5555 0.00000 188 3.5759 0.00000 189 3.7387 0.00000 190 3.7901 0.00000 191 3.8520 0.00000 192 3.9934 0.00000 193 4.0539 0.00000 194 4.0597 0.00000 195 4.1526 0.00000 196 4.2169 0.00000 197 4.2264 0.00000 198 4.2494 0.00000 199 4.2855 0.00000 200 4.4461 0.00000 201 4.5569 0.00000 202 4.5987 0.00000 203 4.6535 0.00000 204 4.7149 0.00000 205 4.7813 0.00000 206 4.8006 0.00000 207 4.9817 0.00000 208 5.0147 0.00000 209 5.1552 0.00000 210 5.2567 0.00000 211 5.2883 0.00000 212 5.3234 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-------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77904.49017 77838.33555-84406.32021 -130.81006 636.07526 76.20944 Hartree 82622.33927 82858.43501-76884.07335 -94.68512 317.37719 109.00877 E(xc) -1468.63257 -1470.45547 -1472.19498 -0.44861 1.69458 -0.17130 Local ************************156957.63980 225.15145 -875.87792 -207.82433 n-local -844.37746 -841.47544 -848.99178 0.29566 2.72891 0.15883 augment 203.68015 214.05078 217.83182 -0.14299 -5.15612 1.59977 Kinetic 6019.09701 6158.58324 6224.13834 -1.25505 -75.40954 22.18783 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.53654 -6.71324 -5.87844 -0.00782 0.19556 -0.00881 ------------------------------------------------------------------------------------- Total 0.45581 -1.22621 -5.11015 -1.90253 1.62792 1.16021 in kB 0.39346 -1.05847 -4.41110 -1.64227 1.40522 1.00150 external pressure = -1.69 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors 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0.746E+02 -.168E+02 0.229E+03 -.688E+01 0.230E+01 -.383E+01 -.123E-03 0.182E-03 0.125E-02 -.312E+02 0.131E+02 -.151E+02 0.373E+02 -.149E+02 0.110E+02 -.606E+01 0.181E+01 0.418E+01 0.274E-03 0.344E-03 -.168E-02 ----------------------------------------------------------------------------------------------- -.200E+02 0.859E+02 0.828E+02 -.348E-12 -.657E-13 0.602E-11 0.200E+02 -.859E+02 -.822E+02 -.143E-01 -.641E-02 -.619E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11338 -0.11702 15.15722 0.050215 0.083747 -0.020334 3.49186 4.83328 15.15722 0.050215 0.083747 -0.020334 6.76388 9.15043 21.16192 0.033276 -0.041670 -0.000354 3.15864 4.20013 21.16192 0.033276 -0.041670 -0.000354 3.16077 8.05655 18.73626 -0.051102 -0.046140 0.241837 3.87198 1.76393 12.52698 0.040614 -0.055234 -0.150597 6.76601 3.10625 18.73626 -0.051102 -0.046140 0.241837 0.26675 6.71423 12.52698 0.040614 -0.055234 -0.150597 0.81031 2.28424 18.74019 0.060455 -0.067082 -0.151919 6.46390 7.77773 12.34731 -0.077260 0.015093 0.090325 4.41554 7.23454 18.74019 0.060455 -0.067082 -0.151919 2.85866 2.82744 12.34731 -0.077260 0.015093 0.090325 3.09614 8.74667 20.10257 -0.117479 0.111395 0.100353 3.85375 0.77158 11.47625 0.040044 -0.022047 0.083470 6.70138 3.79638 20.10257 -0.117479 0.111395 0.100353 0.24851 5.72188 11.47625 0.040044 -0.022047 0.083470 3.16941 9.02219 17.66027 0.083419 0.103515 0.003767 3.59865 1.07598 13.90192 -0.018941 0.002508 0.077190 6.77464 4.07189 17.66027 0.083419 0.103515 0.003767 -0.00658 6.02628 13.90192 -0.018941 0.002508 0.077190 1.99045 7.12840 18.67925 0.015703 0.021919 -0.177257 5.23009 2.41202 12.67900 0.037630 -0.045107 0.034922 5.59569 2.17810 18.67925 0.015703 0.021919 -0.177257 1.62485 7.36232 12.67900 0.037630 -0.045107 0.034922 1.37700 0.80221 16.36127 0.091347 -0.020819 -0.034981 5.36665 8.98414 14.32697 0.348016 -0.212459 -0.102928 4.98223 5.75250 16.36127 0.091347 -0.020819 -0.034981 1.76141 4.03384 14.32697 0.348016 -0.212459 -0.102928 2.28258 4.88666 17.00155 -0.035091 -0.024021 -0.184583 4.81365 4.82514 13.68074 0.279522 0.007080 0.006837 5.88782 -0.06363 17.00155 -0.035091 -0.024021 -0.184583 1.20841 9.77543 13.68074 0.279522 0.007080 0.006837 0.61560 7.85662 15.74113 -0.185450 -0.104038 0.020272 6.70256 1.94036 14.73379 -0.098481 0.097420 -0.018252 4.22084 2.90632 15.74113 -0.185450 -0.104038 0.020272 3.09733 6.89065 14.73379 -0.098481 0.097420 -0.018252 1.10673 0.50855 20.55815 -0.004503 -0.074803 0.155912 1.16504 8.04411 22.39683 -0.051163 0.075014 -0.406262 4.71196 5.45884 20.55815 -0.004503 -0.074803 0.155912 4.77027 3.09382 22.39683 -0.051163 0.075014 -0.406262 1.57245 5.36617 20.59635 0.053401 -0.045297 -0.061176 1.95706 2.65426 22.00118 0.062448 0.043907 0.022136 5.17769 0.41588 20.59635 0.053401 -0.045297 -0.061176 5.56229 7.60456 22.00118 0.062448 0.043907 0.022136 3.13337 5.27288 23.02477 0.020223 0.022916 0.121714 3.27719 3.08703 19.51147 -0.080779 -0.084926 -0.094523 6.73860 0.32259 23.02477 0.020223 0.022916 0.121714 6.88243 8.03733 19.51147 -0.080779 -0.084926 -0.094523 1.21417 1.37038 17.13743 -0.039502 -0.010857 0.022098 5.71592 8.51665 13.46863 -0.077851 0.024949 0.195486 4.81941 6.32067 17.13743 -0.039502 -0.010857 0.022098 2.11068 3.56635 13.46863 -0.077851 0.024949 0.195486 2.13267 0.22861 16.59430 -0.070837 -0.003319 0.063329 4.72583 9.69875 14.04797 -0.251147 0.118642 -0.048365 5.73790 5.17890 16.59430 -0.070837 -0.003319 0.063329 1.12060 4.74846 14.04797 -0.251147 0.118642 -0.048365 1.40221 4.53286 16.76050 0.052201 -0.019057 -0.016140 5.69216 5.30983 13.72022 -0.183890 -0.074452 0.015251 5.00744 9.48315 16.76050 0.052201 -0.019057 -0.016140 2.08693 0.35953 13.72022 -0.183890 -0.074452 0.015251 2.10357 5.80295 17.29850 -0.035337 0.020933 0.028575 4.97611 3.97522 13.17879 0.013364 0.110678 -0.129689 5.70880 0.85266 17.29850 -0.035337 0.020933 0.028575 1.37088 8.92551 13.17879 0.013364 0.110678 -0.129689 1.56413 7.78381 15.47015 -0.001507 -0.032656 0.083473 6.19733 2.06292 13.84070 -0.049312 -0.021951 0.039470 5.16937 2.83351 15.47015 -0.001507 -0.032656 0.083473 2.59210 7.01322 13.84070 -0.049312 -0.021951 0.039470 0.20979 7.14373 15.13921 0.058686 0.079149 -0.049217 0.31715 2.47214 14.64430 -0.067810 -0.049777 -0.044945 3.81502 2.19343 15.13921 0.058686 0.079149 -0.049217 3.92239 7.42243 14.64430 -0.067810 -0.049777 -0.044945 0.90211 1.11669 19.76806 -0.001809 0.099470 -0.081862 0.86423 7.11370 22.35949 0.011111 -0.017315 -0.040932 4.50735 6.06699 19.76806 -0.001809 0.099470 -0.081862 4.46947 2.16341 22.35949 0.011111 -0.017315 -0.040932 1.88401 9.83353 20.26572 0.060995 -0.058404 0.071083 1.98081 8.04441 21.84967 0.076542 0.034995 -0.175573 5.48924 4.88323 20.26572 0.060995 -0.058404 0.071083 5.58604 3.09412 21.84967 0.076542 0.034995 -0.175573 0.76978 4.80708 20.36580 -0.012949 -0.031529 0.037589 1.13468 2.83196 22.48968 -0.032649 0.022053 0.021740 4.37501 -0.14322 20.36580 -0.012949 -0.031529 0.037589 4.73992 7.78225 22.48968 -0.032649 0.022053 0.021740 1.72406 5.96145 19.79414 0.055964 0.046593 0.280613 1.73400 1.86451 21.42127 -0.032291 -0.033141 0.027831 5.32930 1.01115 19.79414 0.055964 0.046593 0.280613 5.33924 6.81481 21.42127 -0.032291 -0.033141 0.027831 2.38488 5.11053 23.63429 0.124346 0.063935 -0.019360 2.46966 2.98036 18.95202 0.009450 0.031213 0.051743 5.99011 0.16024 23.63429 0.124346 0.063935 -0.019360 6.07489 7.93066 18.95202 0.009450 0.031213 0.051743 0.33469 0.04042 23.50579 -0.126051 -0.050009 0.018076 0.46578 7.80032 18.96051 0.024219 0.008987 0.094156 3.93992 4.99071 23.50579 -0.126051 -0.050009 0.018076 4.07101 2.85002 18.96051 0.024219 0.008987 0.094156 ----------------------------------------------------------------------------------- total drift: -0.001629 -0.000682 0.014551 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.6835611654 eV energy without entropy= -503.6626819073 energy(sigma->0) = -503.67312154 d Force = 0.5373823E-01[ 0.396E-01, 0.678E-01] d Energy = 0.5387852E-01-0.140E-03 d Force =-0.2575625E+02[-0.255E+02,-0.260E+02] d Ewald =-0.2575651E+02 0.257E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.053879 1 .order -0.053738 -0.067833 -0.039644 (g-gl).g = 0.250E+00 g.g = 0.254E+00 gl.gl = 0.241E+00 g(Force) = 0.254E+00 g(Stress)= 0.000E+00 ortho =-0.454E-02 gamma = 1.03877 trial = 0.27182 opt step = 0.65411 (harmonic = 0.65411) maximal distance =0.04963390 next E = -503.711298 (d E = -0.08162) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5038861E-01 (-0.4141305E+01) number of electron 319.9999981 magnetization augmentation part 24.2750454 magnetization free energy = -0.498530362087E+03 energy without entropy= -0.498509454472E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.7621388E-01 (-0.8953098E-01) number of electron 319.9999981 magnetization augmentation part 24.2784081 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9459 0.9459 free energy = -0.498606575970E+03 energy without entropy= -0.498585689311E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3715747E-02 (-0.2321748E-02) number of electron 319.9999981 magnetization augmentation part 24.2740588 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9887 0.9887 0.9887 free energy = -0.498602860223E+03 energy without entropy= -0.498582478118E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.1728852E-01 (-0.1854030E-01) number of electron 319.9999981 magnetization augmentation part 24.2724897 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9823 1.7263 0.9549 0.2656 free energy = -0.498620148748E+03 energy without entropy= -0.498602510738E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.1714299E-01 (-0.8690466E-03) number of electron 319.9999981 magnetization augmentation part 24.2754789 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1186 2.2596 0.9323 0.9323 0.3502 free energy = -0.498603005755E+03 energy without entropy= -0.498583099038E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.5026654E-02 (-0.1246762E-01) number of electron 319.9999981 magnetization augmentation part 24.2694738 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0310 2.3777 1.0005 1.0005 0.3881 0.3881 free energy = -0.498608032409E+03 energy without entropy= -0.498590072522E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.6723792E-02 (-0.7329200E-03) number of electron 319.9999981 magnetization augmentation part 24.2739243 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0077 2.4363 1.0932 1.0932 0.5541 0.4347 0.4347 free energy = -0.498601308617E+03 energy without entropy= -0.498580334697E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.8329087E-04 (-0.6455342E-03) number of electron 319.9999981 magnetization augmentation part 24.2740456 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0527 2.4883 1.2002 1.2002 0.7852 0.7852 0.4549 0.4549 free energy = -0.498601225326E+03 energy without entropy= -0.498580170825E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1388298E-02 (-0.1742978E-02) number of electron 319.9999981 magnetization augmentation part 24.2730649 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0339 2.5149 1.5852 1.1503 0.8795 0.8795 0.4308 0.4308 0.4002 free energy = -0.498602613624E+03 energy without entropy= -0.498582626227E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1508268E-02 (-0.4253128E-03) number of electron 319.9999981 magnetization augmentation part 24.2739051 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0384 2.5102 1.8990 1.0980 0.9459 0.9459 0.6553 0.4365 0.4365 0.4188 free energy = -0.498601105356E+03 energy without entropy= -0.498579945596E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.5600879E-05 (-0.1333241E-04) number of electron 319.9999981 magnetization augmentation part 24.2739051 magnetization free energy = -0.498601099755E+03 energy without entropy= -0.498579931958E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5626 2 -41.5626 3 -44.6854 4 -44.6855 5 -99.8478 6 -96.1358 7 -99.8479 8 -96.1346 9 -79.6641 10 -75.8931 11 -79.6640 12 -75.8931 13 -79.7171 14 -75.5212 15 -79.7171 16 -75.5210 17 -79.1419 18 -76.2270 19 -79.1419 20 -76.2269 21 -79.5919 22 -76.0707 23 -79.5919 24 -76.0703 25 -78.4480 26 -77.0734 27 -78.4480 28 -77.0735 29 -78.7535 30 -76.4870 31 -78.7536 32 -76.4867 33 -77.4330 34 -77.4957 35 -77.4330 36 -77.4953 37 -80.5453 38 -81.1835 39 -80.5453 40 -81.1835 41 -80.0977 42 -81.0028 43 -80.0977 44 -81.0028 45 -81.7858 46 -79.9386 47 -81.7858 48 -79.9386 49 -42.4056 50 -39.6243 51 -42.4055 52 -39.6240 53 -42.2172 54 -40.2003 55 -42.2171 56 -40.2006 57 -42.4337 58 -39.7927 59 -42.4337 60 -39.7927 61 -42.5478 62 -39.6274 63 -42.5479 64 -39.6279 65 -41.0487 66 -39.9055 67 -41.0489 68 -39.9056 69 -40.3354 70 -41.1750 71 -40.3354 72 -41.1747 73 -43.4562 74 -44.9764 75 -43.4561 76 -44.9764 77 -43.5556 78 -44.7023 79 -43.5556 80 -44.7023 81 -43.2756 82 -45.0614 83 -43.2756 84 -45.0613 85 -43.1532 86 -43.9413 87 -43.1532 88 -43.9413 89 -45.6090 90 -43.3476 91 -45.6090 92 -43.3476 93 -45.4492 94 -43.1256 95 -45.4492 96 -43.1256 E-fermi : -2.0047 XC(G=0): -4.3610 alpha+bet : -3.1374 Fermi energy: -2.0047342582 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2633 2.00000 2 -28.2461 2.00000 3 -26.4865 2.00000 4 -26.4718 2.00000 5 -25.8874 2.00000 6 -25.8843 2.00000 7 -25.6964 2.00000 8 -25.6739 2.00000 9 -25.1660 2.00000 10 -25.0810 2.00000 11 -24.7821 2.00000 12 -24.7445 2.00000 13 -24.5841 2.00000 14 -24.5667 2.00000 15 -24.5620 2.00000 16 -24.5352 2.00000 17 -24.1341 2.00000 18 -24.1043 2.00000 19 -24.0952 2.00000 20 -24.0504 2.00000 21 -23.9292 2.00000 22 -23.7988 2.00000 23 -23.4824 2.00000 24 -23.4503 2.00000 25 -23.1979 2.00000 26 -23.1842 2.00000 27 -22.2058 2.00000 28 -22.1848 2.00000 29 -21.8899 2.00000 30 -21.8823 2.00000 31 -21.6184 2.00000 32 -21.5298 2.00000 33 -21.1963 2.00000 34 -21.0953 2.00000 35 -20.4857 2.00000 36 -20.4644 2.00000 37 -20.3905 2.00000 38 -20.3663 2.00000 39 -20.2560 2.00000 40 -20.1346 2.00000 41 -14.6353 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2.00000 143 -4.4408 2.00000 144 -4.4058 2.00000 145 -4.2770 2.00000 146 -4.2692 2.00000 147 -4.0274 2.00000 148 -3.9537 2.00000 149 -3.9168 2.00000 150 -3.9123 2.00000 151 -3.8161 2.00000 152 -3.8027 2.00000 153 -3.4422 2.00000 154 -3.4085 2.00000 155 -2.5497 2.00000 156 -2.4659 2.00000 157 -2.2922 2.00000 158 -2.2232 2.00000 159 -2.0735 1.94812 160 -2.0680 1.92646 161 -2.0350 1.60759 162 -0.8823 0.00000 163 -0.2617 0.00000 164 -0.0513 0.00000 165 0.6759 0.00000 166 0.9042 0.00000 167 1.1086 0.00000 168 1.4204 0.00000 169 1.5391 0.00000 170 1.6572 0.00000 171 1.9006 0.00000 172 2.0073 0.00000 173 2.1896 0.00000 174 2.3293 0.00000 175 2.4292 0.00000 176 2.4546 0.00000 177 2.6689 0.00000 178 2.7864 0.00000 179 2.8908 0.00000 180 2.9013 0.00000 181 3.0282 0.00000 182 3.0683 0.00000 183 3.0894 0.00000 184 3.2982 0.00000 185 3.3112 0.00000 186 3.3878 0.00000 187 3.5638 0.00000 188 3.6192 0.00000 189 3.7624 0.00000 190 3.8036 0.00000 191 3.8704 0.00000 192 4.0196 0.00000 193 4.0763 0.00000 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-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: 1289710 Edisp (eV): -5.11046 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77934.42374 77879.20400-84441.77567 -135.08047 639.83628 75.09535 Hartree 82658.01553 82899.01478-76922.60877 -92.75444 314.53813 104.60634 E(xc) -1468.84340 -1470.60631 -1472.32919 -0.47375 1.69098 -0.17403 Local ************************157033.39285 226.62417 -875.10412 -201.08071 n-local -844.45790 -841.68018 -849.44394 -0.16964 3.21916 0.35376 augment 203.82738 214.12649 217.71061 -0.09558 -5.25562 1.50506 Kinetic 6021.10711 6159.75178 6223.13960 0.17918 -77.45870 20.67127 Fock 0.00000 0.00000 0.00000 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-0.010474 3.49299 4.83407 15.15396 0.044656 0.061177 -0.010474 6.76255 9.15825 21.16162 0.031345 -0.098995 0.047351 3.15731 4.20795 21.16162 0.031345 -0.098995 0.047351 3.16094 8.05093 18.75662 -0.157765 0.318667 -0.046494 3.86905 1.75902 12.52796 0.188218 0.061077 0.116419 6.76618 3.10063 18.75662 -0.157765 0.318667 -0.046494 0.26382 6.70931 12.52796 0.188218 0.061077 0.116419 0.81006 2.28691 18.74378 0.116009 -0.139187 -0.080446 6.46034 7.77026 12.35733 -0.136747 0.057628 0.024581 4.41529 7.23720 18.74378 0.116009 -0.139187 -0.080446 2.85511 2.81996 12.35733 -0.136747 0.057628 0.024581 3.09780 8.73866 20.13158 -0.137632 -0.018203 -0.074644 3.84874 0.76523 11.48506 0.030675 -0.159949 -0.097042 6.70303 3.78837 20.13158 -0.137632 -0.018203 -0.074644 0.24351 5.71553 11.48506 0.030675 -0.159949 -0.097042 3.16033 9.02557 17.68142 0.084303 -0.014625 0.246314 3.60931 1.07531 13.90794 -0.042756 -0.031518 0.047698 6.76556 4.07527 17.68142 0.084303 -0.014625 0.246314 0.00408 6.02561 13.90794 -0.042756 -0.031518 0.047698 1.98935 7.12395 18.68617 0.054408 0.044802 -0.094087 5.22890 2.41181 12.67383 0.009648 -0.051279 0.009548 5.59458 2.17365 18.68617 0.054408 0.044802 -0.094087 1.62366 7.36211 12.67383 0.009648 -0.051279 0.009548 1.36861 0.79193 16.36322 0.108063 -0.022042 -0.083015 5.36893 8.98189 14.33067 0.201950 -0.075085 -0.166145 4.97384 5.74222 16.36322 0.108063 -0.022042 -0.083015 1.76369 4.03160 14.33067 0.201950 -0.075085 -0.166145 2.27846 4.88505 17.00234 -0.088766 -0.240853 -0.292584 4.81235 4.82656 13.67369 0.206280 -0.209516 -0.100572 5.88370 -0.06525 17.00234 -0.088766 -0.240853 -0.292584 1.20712 9.77686 13.67369 0.206280 -0.209516 -0.100572 0.61282 7.85553 15.74218 -0.007542 -0.070708 -0.020424 6.70003 1.94413 14.73347 -0.279626 0.025898 -0.168687 4.21806 2.90523 15.74218 -0.007542 -0.070708 -0.020424 3.09480 6.89443 14.73347 -0.279626 0.025898 -0.168687 1.11338 0.51377 20.56571 0.024040 -0.239057 0.281427 1.16953 8.04095 22.37463 -0.034604 0.435874 -0.318803 4.71862 5.46407 20.56571 0.024040 -0.239057 0.281427 4.77477 3.09065 22.37463 -0.034604 0.435874 -0.318803 1.58034 5.36993 20.58591 -0.009273 -0.099486 -0.046493 1.95694 2.65764 22.00250 0.088535 0.021139 -0.018218 5.18558 0.41964 20.58591 -0.009273 -0.099486 -0.046493 5.56218 7.60793 22.00250 0.088535 0.021139 -0.018218 3.13460 5.25994 23.02358 -0.026184 0.137762 -0.059138 3.27691 3.09437 19.51678 0.012804 -0.087879 -0.088498 6.73983 0.30964 23.02358 -0.026184 0.137762 -0.059138 6.88214 8.04466 19.51678 0.012804 -0.087879 -0.088498 1.20733 1.37314 17.12782 -0.049131 0.028976 0.072230 5.70994 8.50611 13.47416 -0.048977 0.046488 0.213340 4.81257 6.32344 17.12782 -0.049131 0.028976 0.072230 2.10470 3.55581 13.47416 -0.048977 0.046488 0.213340 2.12929 0.22834 16.60211 -0.058838 -0.029534 0.074766 4.73053 9.70416 14.04564 -0.156646 -0.010332 0.021885 5.73452 5.17863 16.60211 -0.058838 -0.029534 0.074766 1.12530 4.75387 14.04564 -0.156646 -0.010332 0.021885 1.39902 4.53547 16.74272 0.149852 0.029092 0.034536 5.68957 5.30314 13.71394 -0.070040 0.010821 0.045483 5.00426 9.48577 16.74272 0.149852 0.029092 0.034536 2.08433 0.35285 13.71394 -0.070040 0.010821 0.045483 2.10327 5.79961 17.29272 -0.088882 0.190385 0.081958 4.97601 3.97297 13.16812 -0.033223 0.226846 -0.038232 5.70850 0.84931 17.29272 -0.088882 0.190385 0.081958 1.37078 8.92327 13.16812 -0.033223 0.226846 -0.038232 1.56714 7.79193 15.47472 -0.164235 -0.048466 0.120547 6.19348 2.06224 13.83293 -0.005472 -0.028353 0.178908 5.17237 2.84164 15.47472 -0.164235 -0.048466 0.120547 2.58825 7.01254 13.83293 -0.005472 -0.028353 0.178908 0.21584 7.14234 15.13437 0.058394 0.069974 -0.047878 0.31157 2.47380 14.63848 0.053734 0.023959 -0.038962 3.82108 2.19205 15.13437 0.058394 0.069974 -0.047878 3.91680 7.42409 14.63848 0.053734 0.023959 -0.038962 0.90421 1.10862 19.77594 0.008513 0.194569 -0.227090 0.87596 7.11621 22.34459 -0.099466 -0.351588 -0.065497 4.50945 6.05891 19.77594 0.008513 0.194569 -0.227090 4.48119 2.16592 22.34459 -0.099466 -0.351588 -0.065497 1.88899 9.83040 20.28006 0.038752 -0.008251 0.067278 1.97139 8.05167 21.81061 0.189579 0.023054 -0.237224 5.49422 4.88011 20.28006 0.038752 -0.008251 0.067278 5.57663 3.10137 21.81061 0.189579 0.023054 -0.237224 0.77135 4.81389 20.36419 0.062167 0.010991 0.054720 1.13970 2.83551 22.49743 -0.071769 0.031124 0.039821 4.37658 -0.13640 20.36419 0.062167 0.010991 0.054720 4.74494 7.78580 22.49743 -0.071769 0.031124 0.039821 1.73884 5.96074 19.77972 0.006637 0.042397 0.291824 1.72756 1.87005 21.42038 -0.008033 -0.002891 0.062254 5.34408 1.01045 19.77972 0.006637 0.042397 0.291824 5.33279 6.82035 21.42038 -0.008033 -0.002891 0.062254 2.38698 5.12435 23.63464 0.004124 0.031455 0.076733 2.47109 2.99376 18.95747 -0.030849 0.014944 -0.008054 5.99222 0.17406 23.63464 0.004124 0.031455 0.076733 6.07632 7.94406 18.95747 -0.030849 0.014944 -0.008054 0.33174 0.03432 23.50577 0.043493 -0.114121 0.123154 0.46672 7.79948 18.97003 -0.009724 0.012818 0.095928 3.93697 4.98461 23.50577 0.043493 -0.114121 0.123154 4.07195 2.84918 18.97003 -0.009724 0.012818 0.095928 ----------------------------------------------------------------------------------- total drift: 0.001860 0.003708 0.000495 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.7115600552 eV energy without entropy= -503.6903922576 energy(sigma->0) = -503.70097616 d Force = 0.2839374E-01[ 0.103E-02, 0.558E-01] d Energy = 0.2799889E-01 0.395E-03 d Force =-0.3534602E+02[-0.348E+02,-0.359E+02] d Ewald =-0.3534666E+02 0.641E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2579269E-02 (-0.2521588E+01) number of electron 319.9999959 magnetization augmentation part 24.2694571 magnetization free energy = -0.498603684625E+03 energy without entropy= -0.498582549383E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4700779E-01 (-0.5405039E-01) number of electron 319.9999959 magnetization augmentation part 24.2750385 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8849 0.8849 free energy = -0.498650692414E+03 energy without entropy= -0.498629575948E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.7173476E-03 (-0.2625192E-02) number of electron 319.9999959 magnetization augmentation part 24.2717460 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6564 0.8295 0.4832 free energy = -0.498649975066E+03 energy without entropy= -0.498630348024E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.4045261E-02 (-0.1269022E-01) number of electron 319.9999959 magnetization augmentation part 24.2701803 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8929 1.3779 1.1354 0.1653 free energy = -0.498654020328E+03 energy without entropy= -0.498635826192E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.6777276E-02 (-0.8012586E-03) number of electron 319.9999959 magnetization augmentation part 24.2753575 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0350 2.0098 1.0282 0.9300 0.1719 free energy = -0.498647243051E+03 energy without entropy= -0.498626199538E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2523980E-04 (-0.1365552E-02) number of electron 319.9999959 magnetization augmentation part 24.2651949 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9901 2.2465 1.0207 1.0207 0.1730 0.4895 free energy = -0.498647217811E+03 energy without entropy= -0.498626350213E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2699449E-03 (-0.9213349E-04) number of electron 319.9999959 magnetization augmentation part 24.2688495 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9734 2.3784 1.0446 1.0446 0.1728 0.5999 0.5999 free energy = -0.498646947867E+03 energy without entropy= -0.498625884610E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.5552408E-04 (-0.1973710E-04) number of electron 319.9999959 magnetization augmentation part 24.2688495 magnetization free energy = -0.498646892342E+03 energy without entropy= -0.498625739269E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5736 2 -41.5736 3 -44.6473 4 -44.6473 5 -99.8606 6 -96.1275 7 -99.8607 8 -96.1304 9 -79.6443 10 -75.8760 11 -79.6443 12 -75.8723 13 -79.7561 14 -75.5081 15 -79.7561 16 -75.5127 17 -79.1655 18 -76.2254 19 -79.1656 20 -76.2260 21 -79.6058 22 -76.0709 23 -79.6058 24 -76.0738 25 -78.4720 26 -77.0672 27 -78.4719 28 -77.0672 29 -78.7576 30 -76.5177 31 -78.7576 32 -76.5182 33 -77.4231 34 -77.5116 35 -77.4238 36 -77.5112 37 -80.5293 38 -81.1412 39 -80.5293 40 -81.1412 41 -80.1024 42 -80.9696 43 -80.1024 44 -80.9696 45 -81.7856 46 -79.9346 47 -81.7856 48 -79.9346 49 -42.3961 50 -39.6844 51 -42.3960 52 -39.6852 53 -42.2606 54 -40.1143 55 -42.2605 56 -40.1143 57 -42.4963 58 -39.8814 59 -42.4962 60 -39.8813 61 -42.4865 62 -39.6834 63 -42.4866 64 -39.6829 65 -41.0520 66 -39.9386 67 -41.0525 68 -39.9375 69 -40.3346 70 -41.1662 71 -40.3352 72 -41.1657 73 -43.3838 74 -44.8562 75 -43.3838 76 -44.8562 77 -43.5561 78 -44.6355 79 -43.5561 80 -44.6355 81 -43.3093 82 -45.0091 83 -43.3093 84 -45.0091 85 -43.1667 86 -43.9035 87 -43.1667 88 -43.9035 89 -45.6211 90 -43.3599 91 -45.6211 92 -43.3599 93 -45.4430 94 -43.1480 95 -45.4430 96 -43.1480 E-fermi : -1.9947 XC(G=0): -4.3616 alpha+bet : -3.1374 Fermi energy: -1.9947330512 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2635 2.00000 2 -28.2464 2.00000 3 -26.4876 2.00000 4 -26.4745 2.00000 5 -25.8208 2.00000 6 -25.8099 2.00000 7 -25.6563 2.00000 8 -25.6270 2.00000 9 -25.1327 2.00000 10 -25.0461 2.00000 11 -24.7956 2.00000 12 -24.7599 2.00000 13 -24.5725 2.00000 14 -24.5663 2.00000 15 -24.5484 2.00000 16 -24.5440 2.00000 17 -24.1246 2.00000 18 -24.1055 2.00000 19 -24.0744 2.00000 20 -24.0689 2.00000 21 -23.9596 2.00000 22 -23.8178 2.00000 23 -23.4844 2.00000 24 -23.4529 2.00000 25 -23.2174 2.00000 26 -23.2032 2.00000 27 -22.2125 2.00000 28 -22.1918 2.00000 29 -21.8979 2.00000 30 -21.8898 2.00000 31 -21.6137 2.00000 32 -21.5243 2.00000 33 -21.2478 2.00000 34 -21.1509 2.00000 35 -20.4581 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2.00000 137 -4.9758 2.00000 138 -4.9170 2.00000 139 -4.8929 2.00000 140 -4.7132 2.00000 141 -4.6358 2.00000 142 -4.4608 2.00000 143 -4.4379 2.00000 144 -4.4111 2.00000 145 -4.2745 2.00000 146 -4.2637 2.00000 147 -4.0201 2.00000 148 -3.9518 2.00000 149 -3.9036 2.00000 150 -3.9022 2.00000 151 -3.8040 2.00000 152 -3.7960 2.00000 153 -3.4636 2.00000 154 -3.4292 2.00000 155 -2.5468 2.00000 156 -2.4606 2.00000 157 -2.2846 2.00000 158 -2.2149 2.00000 159 -2.0624 1.94439 160 -2.0579 1.92611 161 -2.0248 1.60456 162 -0.8745 0.00000 163 -0.2433 0.00000 164 -0.0483 0.00000 165 0.6653 0.00000 166 0.9050 0.00000 167 1.1277 0.00000 168 1.4101 0.00000 169 1.5464 0.00000 170 1.6551 0.00000 171 1.8971 0.00000 172 2.0014 0.00000 173 2.1885 0.00000 174 2.3273 0.00000 175 2.4466 0.00000 176 2.4512 0.00000 177 2.6694 0.00000 178 2.7918 0.00000 179 2.9001 0.00000 180 2.9020 0.00000 181 3.0062 0.00000 182 3.0432 0.00000 183 3.0811 0.00000 184 3.2963 0.00000 185 3.3036 0.00000 186 3.3788 0.00000 187 3.5545 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-0.11466 15.15151 0.040745 0.029678 -0.033899 3.49452 4.83564 15.15151 0.040745 0.029678 -0.033899 6.76215 9.16202 21.16220 0.049408 -0.140614 0.065445 3.15691 4.21172 21.16220 0.049408 -0.140614 0.065445 3.15841 8.05238 18.76998 -0.007068 0.074037 -0.033855 3.87018 1.75664 12.53061 0.071776 0.039172 0.040309 6.76364 3.10209 18.76998 -0.007068 0.074037 -0.033855 0.26494 6.70693 12.53061 0.071776 0.039172 0.040309 0.81183 2.28642 18.74491 -0.032347 -0.060229 -0.000285 6.45558 7.76604 12.36471 -0.030975 -0.042955 -0.012705 4.41707 7.23672 18.74491 -0.032347 -0.060229 -0.000285 2.85034 2.81574 12.36471 -0.030975 -0.042955 -0.012705 3.09663 8.73279 20.15047 -0.126257 -0.080268 -0.154550 3.84578 0.75814 11.48955 0.032348 -0.080269 -0.031629 6.70187 3.78250 20.15047 -0.126257 -0.080268 -0.154550 0.24055 5.70843 11.48955 0.032348 -0.080269 -0.031629 3.15544 9.02767 17.70025 0.072690 0.148863 0.154682 3.61600 1.07432 13.91293 -0.028328 -0.058120 0.044786 6.76067 4.07738 17.70025 0.072690 0.148863 0.154682 0.01077 6.02462 13.91293 -0.028328 -0.058120 0.044786 1.98949 7.12161 18.68940 0.069015 0.077305 -0.044602 5.22823 2.41081 12.67040 0.027875 -0.041974 -0.014060 5.59473 2.17131 18.68940 0.069015 0.077305 -0.044602 1.62300 7.36110 12.67040 0.027875 -0.041974 -0.014060 1.36460 0.78441 16.36318 0.040307 0.094153 -0.019298 5.37390 8.97907 14.33045 -0.063941 0.205767 -0.036106 4.96984 5.73471 16.36318 0.040307 0.094153 -0.019298 1.76867 4.02878 14.33045 -0.063941 0.205767 -0.036106 2.27411 4.87988 16.99797 0.065738 0.104344 -0.148623 4.81492 4.82403 13.66710 -0.006495 -0.161492 -0.007550 5.87934 -0.07041 16.99797 0.065738 0.104344 -0.148623 1.20969 9.77433 13.66710 -0.006495 -0.161492 -0.007550 0.61077 7.85358 15.74257 0.026874 0.010771 0.023427 6.69358 1.94718 14.73041 -0.109590 0.040043 -0.096167 4.21600 2.90329 15.74257 0.026874 0.010771 0.023427 3.08835 6.89748 14.73041 -0.109590 0.040043 -0.096167 1.11840 0.51339 20.57569 -0.037790 -0.107922 0.085201 1.17207 8.04608 22.35385 -0.121862 0.077720 -0.310600 4.72364 5.46368 20.57569 -0.037790 -0.107922 0.085201 4.77731 3.09578 22.35385 -0.121862 0.077720 -0.310600 1.58567 5.37087 20.57788 -0.011008 -0.150576 0.069421 1.95835 2.66034 22.00311 -0.021894 0.029360 0.030498 5.19090 0.42058 20.57788 -0.011008 -0.150576 0.069421 5.56358 7.61063 22.00311 -0.021894 0.029360 0.030498 3.13501 5.25326 23.02177 0.016350 0.152132 -0.029399 3.27693 3.09798 19.51897 0.024629 -0.052318 0.005149 6.74025 0.30297 23.02177 0.016350 0.152132 -0.029399 6.88216 8.04828 19.51897 0.024629 -0.052318 0.005149 1.20176 1.37555 17.12235 -0.035621 -0.019544 0.005124 5.70496 8.49957 13.48158 0.026011 -0.020865 0.049632 4.80699 6.32584 17.12235 -0.035621 -0.019544 0.005124 2.09973 3.54927 13.48158 0.026011 -0.020865 0.049632 2.12595 0.22765 16.60878 -0.001217 -0.077138 0.085623 4.73116 9.70775 14.04438 -0.015552 -0.175364 0.089388 5.73119 5.17795 16.60878 -0.001217 -0.077138 0.085623 1.12593 4.75745 14.04438 -0.015552 -0.175364 0.089388 1.39933 4.53778 16.73095 -0.039645 -0.046662 -0.024124 5.68659 5.29868 13.71033 0.096829 0.093091 0.046769 5.00457 9.48807 16.73095 -0.039645 -0.046662 -0.024124 2.08136 0.34838 13.71033 0.096829 0.093091 0.046769 2.10157 5.80048 17.29008 -0.048869 -0.060136 0.005725 4.97538 3.97523 13.16007 -0.008296 0.116255 -0.097830 5.70680 0.85019 17.29008 -0.048869 -0.060136 0.005725 1.37015 8.92552 13.16007 -0.008296 0.116255 -0.097830 1.56647 7.79676 15.47992 -0.159980 -0.063999 0.109603 6.19072 2.06129 13.83054 -0.045849 -0.007690 0.120248 5.17170 2.84646 15.47992 -0.159980 -0.063999 0.109603 2.58548 7.01159 13.83054 -0.045849 -0.007690 0.120248 0.22103 7.14256 15.13021 0.026976 0.016801 -0.077453 0.30859 2.47535 14.63378 -0.030796 -0.022875 -0.029609 3.82626 2.19227 15.13021 0.026976 0.016801 -0.077453 3.91383 7.42565 14.63378 -0.030796 -0.022875 -0.029609 0.90582 1.10628 19.77759 0.066433 0.107940 -0.087441 0.88243 7.11205 22.33315 0.006006 -0.001236 -0.064910 4.51105 6.05658 19.77759 0.066433 0.107940 -0.087441 4.48766 2.16175 22.33315 0.006006 -0.001236 -0.064910 1.89310 9.82810 20.29114 0.023276 0.014115 0.077818 1.96804 8.05709 21.77951 0.181703 0.025567 -0.226756 5.49833 4.87780 20.29114 0.023276 0.014115 0.077818 5.57328 3.10680 21.77951 0.181703 0.025567 -0.226756 0.77348 4.81881 20.36399 0.065138 0.015215 0.041216 1.14198 2.83850 22.50349 0.015573 0.016658 -0.011155 4.37872 -0.13148 20.36399 0.065138 0.015215 0.041216 4.74721 7.78879 22.50349 0.015573 0.016658 -0.011155 1.74921 5.96096 19.77461 -0.022791 0.082370 0.213306 1.72295 1.87385 21.42080 0.013086 0.001957 0.075041 5.35445 1.01067 19.77461 -0.022791 0.082370 0.213306 5.32818 6.82415 21.42080 0.013086 0.001957 0.075041 2.38851 5.13448 23.63618 -0.037018 0.026197 0.091991 2.47156 3.00332 18.96112 -0.073847 -0.010266 -0.073457 5.99375 0.18418 23.63618 -0.037018 0.026197 0.091991 6.07680 7.95361 18.96112 -0.073847 -0.010266 -0.073457 0.33042 0.02816 23.50783 0.038267 -0.107871 0.099814 0.46721 7.79911 18.97825 0.019985 -0.009128 0.035850 3.93566 4.97846 23.50783 0.038267 -0.107871 0.099814 4.07245 2.84882 18.97825 0.019985 -0.009128 0.035850 ----------------------------------------------------------------------------------- total drift: 0.001686 0.005540 -0.001397 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.7633158084 eV energy without entropy= -503.7421627353 energy(sigma->0) = -503.75273927 d Force = 0.5159142E-01[ 0.300E-01, 0.732E-01] d Energy = 0.5175575E-01-0.164E-03 d Force =-0.2607069E+02[-0.259E+02,-0.263E+02] d Ewald =-0.2607049E+02-0.204E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.051756 1 .order -0.051591 -0.073225 -0.029957 (g-gl).g = 0.194E+00 g.g = 0.208E+00 gl.gl = 0.254E+00 g(Force) = 0.208E+00 g(Stress)= 0.000E+00 ortho = 0.270E-02 gamma = 0.76225 trial = 0.34828 opt step = 0.58942 (harmonic = 0.58942) maximal distance =0.03196907 next E = -503.773522 (d E = -0.06196) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1470983E-01 (-0.1208494E+01) number of electron 319.9999977 magnetization augmentation part 24.2670113 magnetization free energy = -0.498632238040E+03 energy without entropy= -0.498611069777E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2265677E-01 (-0.2600396E-01) number of electron 319.9999977 magnetization augmentation part 24.2708937 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8873 0.8873 free energy = -0.498654894806E+03 energy without entropy= -0.498633729482E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.8435216E-03 (-0.2166593E-02) number of electron 319.9999977 magnetization augmentation part 24.2684414 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5967 0.8825 0.3109 free energy = -0.498655738328E+03 energy without entropy= -0.498636085006E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.2771837E-03 (-0.6509740E-02) number of electron 319.9999977 magnetization augmentation part 24.2687051 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8966 1.4960 1.0549 0.1388 free energy = -0.498655461144E+03 energy without entropy= -0.498635706159E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2343641E-02 (-0.9204150E-03) number of electron 319.9999977 magnetization augmentation part 24.2715997 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0359 2.0557 0.9746 0.9746 0.1388 free energy = -0.498653117503E+03 energy without entropy= -0.498631855004E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1216808E-03 (-0.3435961E-03) number of electron 319.9999977 magnetization augmentation part 24.2640999 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9792 2.2547 1.0090 1.0090 0.1388 0.4843 free energy = -0.498653239184E+03 energy without entropy= -0.498632217262E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1376368E-03 (-0.4659480E-04) number of electron 319.9999977 magnetization augmentation part 24.2674366 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9729 2.3807 1.0501 1.0501 0.1388 0.6088 0.6088 free energy = -0.498653101547E+03 energy without entropy= -0.498631927441E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1103558E-04 (-0.7572203E-05) number of electron 319.9999977 magnetization augmentation part 24.2674366 magnetization free energy = -0.498653090512E+03 energy without entropy= -0.498631875389E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5845 2 -41.5845 3 -44.6177 4 -44.6177 5 -99.8699 6 -96.1298 7 -99.8699 8 -96.1291 9 -79.6309 10 -75.8636 11 -79.6309 12 -75.8643 13 -79.7821 14 -75.5055 15 -79.7821 16 -75.5049 17 -79.1836 18 -76.2288 19 -79.1836 20 -76.2289 21 -79.6153 22 -76.0778 23 -79.6153 24 -76.0774 25 -78.4907 26 -77.0659 27 -78.4907 28 -77.0659 29 -78.7620 30 -76.5430 31 -78.7621 32 -76.5430 33 -77.4199 34 -77.5259 35 -77.4198 36 -77.5259 37 -80.5160 38 -81.1074 39 -80.5160 40 -81.1074 41 -80.1043 42 -80.9428 43 -80.1043 44 -80.9428 45 -81.7814 46 -79.9308 47 -81.7814 48 -79.9308 49 -42.3909 50 -39.7326 51 -42.3909 52 -39.7321 53 -42.2934 54 -40.0584 55 -42.2933 56 -40.0585 57 -42.5430 58 -39.9474 59 -42.5430 60 -39.9474 61 -42.4460 62 -39.7264 63 -42.4459 64 -39.7269 65 -41.0567 66 -39.9655 67 -41.0566 68 -39.9659 69 -40.3377 70 -41.1628 71 -40.3376 72 -41.1628 73 -43.3319 74 -44.7684 75 -43.3319 76 -44.7684 77 -43.5545 78 -44.5855 79 -43.5545 80 -44.5855 81 -43.3305 82 -44.9676 83 -43.3305 84 -44.9676 85 -43.1766 86 -43.8727 87 -43.1766 88 -43.8727 89 -45.6226 90 -43.3675 91 -45.6226 92 -43.3675 93 -45.4344 94 -43.1620 95 -45.4344 96 -43.1621 E-fermi : -1.9906 XC(G=0): -4.3596 alpha+bet : -3.1374 Fermi energy: -1.9906101971 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2644 2.00000 2 -28.2473 2.00000 3 -26.4837 2.00000 4 -26.4716 2.00000 5 -25.7716 2.00000 6 -25.7539 2.00000 7 -25.6242 2.00000 8 -25.5886 2.00000 9 -25.1078 2.00000 10 -25.0195 2.00000 11 -24.8027 2.00000 12 -24.7697 2.00000 13 -24.5784 2.00000 14 -24.5578 2.00000 15 -24.5488 2.00000 16 -24.5395 2.00000 17 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-10.6573 2.00000 68 -10.6519 2.00000 69 -10.5430 2.00000 70 -10.3932 2.00000 71 -10.2031 2.00000 72 -10.1531 2.00000 73 -10.0567 2.00000 74 -10.0499 2.00000 75 -9.9379 2.00000 76 -9.9069 2.00000 77 -9.8448 2.00000 78 -9.8016 2.00000 79 -9.6238 2.00000 80 -9.6140 2.00000 81 -9.5575 2.00000 82 -9.5335 2.00000 83 -9.4347 2.00000 84 -9.3724 2.00000 85 -9.2323 2.00000 86 -8.7156 2.00000 87 -8.6895 2.00000 88 -8.6361 2.00000 89 -8.5782 2.00000 90 -8.4914 2.00000 91 -8.4722 2.00000 92 -8.3551 2.00000 93 -8.2221 2.00000 94 -8.2067 2.00000 95 -8.1958 2.00000 96 -8.1510 2.00000 97 -8.1507 2.00000 98 -8.0160 2.00000 99 -7.9294 2.00000 100 -7.8997 2.00000 101 -7.8549 2.00000 102 -7.8458 2.00000 103 -7.8289 2.00000 104 -7.7433 2.00000 105 -7.7097 2.00000 106 -7.6666 2.00000 107 -7.6629 2.00000 108 -7.6078 2.00000 109 -7.5944 2.00000 110 -7.5475 2.00000 111 -7.4360 2.00000 112 -7.3359 2.00000 113 -7.3332 2.00000 114 -7.3213 2.00000 115 -7.1525 2.00000 116 -6.9729 2.00000 117 -6.8974 2.00000 118 -6.8413 2.00000 119 -6.7598 2.00000 120 -6.7570 2.00000 121 -6.7263 2.00000 122 -6.6618 2.00000 123 -6.5287 2.00000 124 -6.4766 2.00000 125 -6.3764 2.00000 126 -6.1178 2.00000 127 -6.0834 2.00000 128 -6.0024 2.00000 129 -5.8918 2.00000 130 -5.8822 2.00000 131 -5.8699 2.00000 132 -5.8234 2.00000 133 -5.6012 2.00000 134 -5.5487 2.00000 135 -5.3157 2.00000 136 -5.2929 2.00000 137 -4.9786 2.00000 138 -4.9226 2.00000 139 -4.8973 2.00000 140 -4.7205 2.00000 141 -4.6429 2.00000 142 -4.4639 2.00000 143 -4.4396 2.00000 144 -4.4173 2.00000 145 -4.2759 2.00000 146 -4.2630 2.00000 147 -4.0181 2.00000 148 -3.9534 2.00000 149 -3.8993 2.00000 150 -3.8972 2.00000 151 -3.7981 2.00000 152 -3.7946 2.00000 153 -3.4816 2.00000 154 -3.4466 2.00000 155 -2.5482 2.00000 156 -2.4604 2.00000 157 -2.2823 2.00000 158 -2.2121 2.00000 159 -2.0565 1.93769 160 -2.0492 1.90258 161 -2.0208 1.60713 162 -0.8664 0.00000 163 -0.2274 0.00000 164 -0.0447 0.00000 165 0.6613 0.00000 166 0.9057 0.00000 167 1.1432 0.00000 168 1.4057 0.00000 169 1.5538 0.00000 170 1.6561 0.00000 171 1.8939 0.00000 172 1.9972 0.00000 173 2.1868 0.00000 174 2.3230 0.00000 175 2.4521 0.00000 176 2.4616 0.00000 177 2.6696 0.00000 178 2.7974 0.00000 179 2.8992 0.00000 180 2.9057 0.00000 181 2.9881 0.00000 182 3.0245 0.00000 183 3.0704 0.00000 184 3.2969 0.00000 185 3.2970 0.00000 186 3.3696 0.00000 187 3.5521 0.00000 188 3.6466 0.00000 189 3.7447 0.00000 190 3.7893 0.00000 191 3.8570 0.00000 192 4.0222 0.00000 193 4.0619 0.00000 194 4.0784 0.00000 195 4.0888 0.00000 196 4.2011 0.00000 197 4.2609 0.00000 198 4.2879 0.00000 199 4.3291 0.00000 200 4.5198 0.00000 201 4.5208 0.00000 202 4.6395 0.00000 203 4.6723 0.00000 204 4.7622 0.00000 205 4.7988 0.00000 206 4.8338 0.00000 207 5.0503 0.00000 208 5.0655 0.00000 209 5.1377 0.00000 210 5.2594 0.00000 211 5.3017 0.00000 212 5.3875 0.00000 213 5.4143 0.00000 214 5.5396 0.00000 215 5.5573 0.00000 216 5.5916 0.00000 217 5.6102 0.00000 218 5.6684 0.00000 219 5.6775 0.00000 220 5.7210 0.00000 221 5.7272 0.00000 222 5.8115 0.00000 223 5.8853 0.00000 224 5.8857 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2580 2.00000 2 -28.2494 2.00000 3 -26.4805 2.00000 4 -26.4744 2.00000 5 -25.7664 2.00000 6 -25.7573 2.00000 7 -25.6176 2.00000 8 -25.5995 2.00000 9 -25.0843 2.00000 10 -25.0405 2.00000 11 -24.8349 2.00000 12 -24.8084 2.00000 13 -24.5825 2.00000 14 -24.5775 2.00000 15 -24.5526 2.00000 16 -24.5435 2.00000 17 -24.1358 2.00000 18 -24.1222 2.00000 19 -24.0386 2.00000 20 -24.0231 2.00000 21 -23.9044 2.00000 22 -23.8269 2.00000 23 -23.4871 2.00000 24 -23.4715 2.00000 25 -23.2255 2.00000 26 -23.2178 2.00000 27 -22.2140 2.00000 28 -22.2032 2.00000 29 -21.9238 2.00000 30 -21.9181 2.00000 31 -21.5764 2.00000 32 -21.5294 2.00000 33 -21.2613 2.00000 34 -21.2176 2.00000 35 -20.4253 2.00000 36 -20.4217 2.00000 37 -20.4053 2.00000 38 -20.3785 2.00000 39 -20.2140 2.00000 40 -20.1637 2.00000 41 -14.6259 2.00000 42 -14.4310 2.00000 43 -14.3151 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0.411E+01 0.506E-03 0.739E-04 -.214E-02 ----------------------------------------------------------------------------------------------- -.202E+02 0.789E+02 0.781E+02 0.306E-12 -.995E-13 -.144E-11 0.202E+02 -.788E+02 -.777E+02 0.142E-01 -.792E-01 -.373E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.10965 -0.11357 15.14982 0.037087 0.007204 -0.050008 3.49559 4.83673 15.14982 0.037087 0.007204 -0.050008 6.76187 9.16463 21.16261 0.062057 -0.169829 0.078498 3.15664 4.21433 21.16261 0.062057 -0.169829 0.078498 3.15665 8.05339 18.77923 0.095384 -0.097371 -0.021042 3.87096 1.75498 12.53243 -0.010612 0.022056 -0.018521 6.76189 3.10310 18.77923 0.095384 -0.097371 -0.021042 0.26572 6.70528 12.53243 -0.010612 0.022056 -0.018521 0.81306 2.28608 18.74570 -0.133633 -0.006088 0.054822 6.45228 7.76311 12.36982 0.046267 -0.116490 -0.036187 4.41830 7.23638 18.74570 -0.133633 -0.006088 0.054822 2.84704 2.81282 12.36982 0.046267 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19.77107 -0.043643 0.109372 0.159907 5.32499 6.82677 21.42110 0.028235 0.006551 0.084764 2.38957 5.14149 23.63724 -0.057178 0.024768 0.096043 2.47189 3.00993 18.96365 -0.102864 -0.027366 -0.118292 5.99481 0.19120 23.63724 -0.057178 0.024768 0.096043 6.07713 7.96023 18.96365 -0.102864 -0.027366 -0.118292 0.32951 0.02390 23.50925 0.033174 -0.103685 0.082153 0.46755 7.79886 18.98394 0.039873 -0.024408 -0.005106 3.93474 4.97420 23.50925 0.033174 -0.103685 0.082153 4.07279 2.84856 18.98394 0.039873 -0.024408 -0.005106 ----------------------------------------------------------------------------------- total drift: -0.000211 0.002165 0.011466 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.7739097945 eV energy without entropy= -503.7526946717 energy(sigma->0) = -503.76330223 d Force = 0.1041688E-01[ 0.923E-04, 0.207E-01] d Energy = 0.1059399E-01-0.177E-03 d Force =-0.1780870E+02[-0.177E+02,-0.179E+02] d Ewald =-0.1780863E+02-0.706E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2804541E-02 (-0.2410465E+01) number of electron 320.0000017 magnetization augmentation part 24.2701170 magnetization free energy = -0.498655906088E+03 energy without entropy= -0.498634623753E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4462759E-01 (-0.4954327E-01) number of electron 320.0000017 magnetization augmentation part 24.2731404 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9009 0.9009 free energy = -0.498700533678E+03 energy without entropy= -0.498679275646E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2269588E-02 (-0.7346411E-03) number of electron 320.0000017 magnetization augmentation part 24.2742130 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2962 1.0480 1.5445 free energy = -0.498698264089E+03 energy without entropy= -0.498676961401E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.7435874E-03 (-0.1369772E-02) number of electron 320.0000017 magnetization augmentation part 24.2657081 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0089 1.7206 1.0135 0.2927 free energy = -0.498699007677E+03 energy without entropy= -0.498678828819E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.4450970E-03 (-0.4400772E-02) number of electron 320.0000017 magnetization augmentation part 24.2676919 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9966 2.0948 0.8813 0.8813 0.1291 free energy = -0.498699452774E+03 energy without entropy= -0.498679521212E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1660419E-02 (-0.7942686E-03) number of electron 320.0000017 magnetization augmentation part 24.2756672 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9829 2.3424 0.9939 0.9939 0.4554 0.1287 free energy = -0.498697792354E+03 energy without entropy= -0.498676530277E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.7481275E-04 (-0.5205519E-04) number of electron 320.0000017 magnetization augmentation part 24.2756672 magnetization free energy = -0.498697717542E+03 energy without entropy= -0.498676473079E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5835 2 -41.5835 3 -44.5773 4 -44.5773 5 -99.8726 6 -96.1271 7 -99.8726 8 -96.1270 9 -79.6356 10 -75.8666 11 -79.6356 12 -75.8661 13 -79.8086 14 -75.4911 15 -79.8086 16 -75.4913 17 -79.1729 18 -76.2185 19 -79.1729 20 -76.2181 21 -79.6171 22 -76.0767 23 -79.6171 24 -76.0766 25 -78.5011 26 -77.0642 27 -78.5011 28 -77.0641 29 -78.7565 30 -76.5534 31 -78.7565 32 -76.5533 33 -77.4034 34 -77.5318 35 -77.4035 36 -77.5316 37 -80.5003 38 -81.0754 39 -80.5003 40 -81.0754 41 -80.1119 42 -80.9232 43 -80.1119 44 -80.9232 45 -81.7790 46 -79.9201 47 -81.7790 48 -79.9201 49 -42.4187 50 -39.7253 51 -42.4186 52 -39.7256 53 -42.2706 54 -40.1104 55 -42.2706 56 -40.1102 57 -42.4836 58 -39.9172 59 -42.4836 60 -39.9173 61 -42.4880 62 -39.7735 63 -42.4880 64 -39.7732 65 -41.0959 66 -40.0022 67 -41.0960 68 -40.0020 69 -40.2976 70 -41.1798 71 -40.2978 72 -41.1797 73 -43.2780 74 -44.7664 75 -43.2780 76 -44.7664 77 -43.5531 78 -44.4745 79 -43.5531 80 -44.4745 81 -43.3948 82 -44.9752 83 -43.3948 84 -44.9752 85 -43.1622 86 -43.8515 87 -43.1622 88 -43.8515 89 -45.5909 90 -43.3322 91 -45.5909 92 -43.3322 93 -45.4019 94 -43.1664 95 -45.4019 96 -43.1664 E-fermi : -1.9841 XC(G=0): -4.3500 alpha+bet : -3.1374 Fermi energy: -1.9840741258 k-point 1 : 0.0000 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-3.8900 2.00000 151 -3.7908 2.00000 152 -3.7873 2.00000 153 -3.4840 2.00000 154 -3.4481 2.00000 155 -2.5501 2.00000 156 -2.4611 2.00000 157 -2.2755 2.00000 158 -2.2052 2.00000 159 -2.0496 1.93622 160 -2.0417 1.89711 161 -2.0146 1.61137 162 -0.8743 0.00000 163 -0.2036 0.00000 164 -0.0394 0.00000 165 0.6549 0.00000 166 0.9145 0.00000 167 1.1520 0.00000 168 1.4195 0.00000 169 1.5376 0.00000 170 1.6539 0.00000 171 1.8950 0.00000 172 2.0008 0.00000 173 2.1887 0.00000 174 2.3278 0.00000 175 2.4558 0.00000 176 2.4710 0.00000 177 2.6734 0.00000 178 2.8063 0.00000 179 2.9094 0.00000 180 2.9179 0.00000 181 2.9883 0.00000 182 3.0400 0.00000 183 3.0899 0.00000 184 3.2926 0.00000 185 3.3142 0.00000 186 3.3633 0.00000 187 3.5607 0.00000 188 3.6564 0.00000 189 3.7612 0.00000 190 3.7833 0.00000 191 3.8625 0.00000 192 4.0318 0.00000 193 4.0634 0.00000 194 4.0808 0.00000 195 4.0979 0.00000 196 4.2104 0.00000 197 4.2497 0.00000 198 4.2894 0.00000 199 4.3474 0.00000 200 4.5170 0.00000 201 4.5421 0.00000 202 4.6555 0.00000 203 4.6813 0.00000 204 4.7689 0.00000 205 4.8149 0.00000 206 4.8503 0.00000 207 5.0620 0.00000 208 5.1088 0.00000 209 5.1433 0.00000 210 5.2670 0.00000 211 5.3059 0.00000 212 5.4000 0.00000 213 5.4275 0.00000 214 5.5520 0.00000 215 5.5659 0.00000 216 5.5979 0.00000 217 5.6290 0.00000 218 5.6746 0.00000 219 5.6775 0.00000 220 5.7242 0.00000 221 5.7424 0.00000 222 5.8205 0.00000 223 5.8916 0.00000 224 5.8928 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2748 2.00000 2 -28.2663 2.00000 3 -26.4572 2.00000 4 -26.4512 2.00000 5 -25.7301 2.00000 6 -25.7168 2.00000 7 -25.6007 2.00000 8 -25.5781 2.00000 9 -25.0616 2.00000 10 -25.0143 2.00000 11 -24.8428 2.00000 12 -24.8165 2.00000 13 -24.5739 2.00000 14 -24.5659 2.00000 15 -24.5409 2.00000 16 -24.5316 2.00000 17 -24.1317 2.00000 18 -24.1198 2.00000 19 -24.0497 2.00000 20 -24.0384 2.00000 21 -23.9197 2.00000 22 -23.8470 2.00000 23 -23.4807 2.00000 24 -23.4653 2.00000 25 -23.2294 2.00000 26 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----------------------------------------------------------------------------------- total drift: -0.003837 -0.007286 0.027782 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.8246843453 eV energy without entropy= -503.8034398826 energy(sigma->0) = -503.81406211 d Force = 0.5069327E-01[ 0.360E-01, 0.654E-01] d Energy = 0.5077455E-01-0.813E-04 d Force =-0.3841930E+02[-0.382E+02,-0.386E+02] d Ewald =-0.3841913E+02-0.176E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.050775 1 .order -0.050693 -0.065425 -0.035962 (g-gl).g = 0.171E+00 g.g = 0.165E+00 gl.gl = 0.208E+00 g(Force) = 0.165E+00 g(Stress)= 0.000E+00 ortho = 0.383E-03 gamma = 0.81994 trial = 0.39651 opt step = 0.88047 (harmonic = 0.88047) maximal distance =0.04283358 next E = -503.846550 (d E = -0.07264) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4920717E-01 (-0.3587022E+01) number of electron 320.0000054 magnetization augmentation part 24.2734326 magnetization free energy = -0.498648585189E+03 energy without entropy= -0.498627249104E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.6679165E-01 (-0.7401528E-01) number of electron 320.0000054 magnetization augmentation part 24.2777713 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9072 0.9072 free energy = -0.498715376842E+03 energy without entropy= -0.498694060008E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3281560E-02 (-0.1133310E-02) number of electron 320.0000054 magnetization augmentation part 24.2788063 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2433 1.0717 1.4150 free energy = -0.498712095283E+03 energy without entropy= -0.498690849701E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.5936770E-02 (-0.4427344E-02) number of electron 320.0000054 magnetization augmentation part 24.2660186 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9864 1.7059 1.0196 0.2338 free energy = -0.498718032053E+03 energy without entropy= -0.498699964844E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.5852506E-02 (-0.5432963E-02) number of electron 320.0000054 magnetization augmentation part 24.2688217 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9896 2.0741 0.8601 0.8601 0.1641 free energy = -0.498712179546E+03 energy without entropy= -0.498691623706E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.6231720E-03 (-0.1287651E-02) number of electron 320.0000054 magnetization augmentation part 24.2807240 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9787 2.3415 0.9965 0.9965 0.4032 0.1558 free energy = -0.498711556374E+03 energy without entropy= -0.498690538765E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3027985E-03 (-0.1304289E-03) number of electron 320.0000054 magnetization augmentation part 24.2726597 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9809 2.4409 1.0579 1.0579 0.7984 0.3743 0.1560 free energy = -0.498711253576E+03 energy without entropy= -0.498689956662E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2251966E-04 (-0.2190793E-04) number of electron 320.0000054 magnetization augmentation part 24.2726597 magnetization free energy = -0.498711231056E+03 energy without entropy= -0.498689909955E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5833 2 -41.5832 3 -44.5228 4 -44.5228 5 -99.8757 6 -96.1296 7 -99.8757 8 -96.1286 9 -79.6406 10 -75.8828 11 -79.6406 12 -75.8847 13 -79.8361 14 -75.4816 15 -79.8361 16 -75.4795 17 -79.1624 18 -76.2052 19 -79.1624 20 -76.2052 21 -79.6193 22 -76.0828 23 -79.6193 24 -76.0812 25 -78.5132 26 -77.0652 27 -78.5133 28 -77.0651 29 -78.7480 30 -76.5690 31 -78.7479 32 -76.5687 33 -77.3846 34 -77.5401 35 -77.3843 36 -77.5403 37 -80.4780 38 -81.0283 39 -80.4780 40 -81.0283 41 -80.1173 42 -80.8944 43 -80.1173 44 -80.8944 45 -81.7701 46 -79.9030 47 -81.7701 48 -79.9031 49 -42.4516 50 -39.7166 51 -42.4517 52 -39.7164 53 -42.2422 54 -40.1811 55 -42.2422 56 -40.1809 57 -42.4104 58 -39.8827 59 -42.4105 60 -39.8828 61 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0.048180 0.166146 5.31663 6.83493 21.42558 0.053872 0.007918 0.107185 2.39032 5.16353 23.64450 0.119621 0.048386 -0.104870 2.46851 3.02858 18.96619 0.142465 -0.039989 -0.010560 5.99555 0.21324 23.64450 0.119621 0.048386 -0.104870 6.07374 7.97887 18.96619 0.142465 -0.039989 -0.010560 0.32819 0.00674 23.51701 -0.145181 -0.022520 -0.083442 0.47026 7.79706 19.00077 0.054247 -0.045510 -0.084502 3.93342 4.95704 23.51701 -0.145181 -0.022520 -0.083442 4.07550 2.84676 19.00077 0.054247 -0.045510 -0.084502 ----------------------------------------------------------------------------------- total drift: 0.000341 -0.006336 0.026480 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.8461151888 eV energy without entropy= -503.8247940875 energy(sigma->0) = -503.83545464 d Force = 0.2117606E-01[-0.154E-02, 0.439E-01] d Energy = 0.2143084E-01-0.255E-03 d Force =-0.4638742E+02[-0.461E+02,-0.467E+02] d Ewald =-0.4638707E+02-0.342E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1293865E-01 (-0.1422057E+01) number of electron 320.0000076 magnetization augmentation part 24.2869925 magnetization free energy = -0.498724192225E+03 energy without entropy= -0.498703089372E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2662382E-01 (-0.2931987E-01) number of electron 320.0000076 magnetization augmentation part 24.2726318 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8194 0.8194 free energy = -0.498750816046E+03 energy without entropy= -0.498729843869E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.5885476E-03 (-0.2942001E-02) number of electron 320.0000076 magnetization augmentation part 24.2894910 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6085 0.8585 0.3586 free energy = -0.498751404594E+03 energy without entropy= -0.498731861324E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.4849688E-04 (-0.8459953E-02) number of electron 320.0000076 magnetization augmentation part 24.2807342 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7615 1.0604 1.0604 0.1637 free energy = -0.498751453091E+03 energy without entropy= -0.498731968015E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.2669129E-02 (-0.2821151E-02) number of electron 320.0000076 magnetization augmentation part 24.2743491 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9134 1.9769 1.0028 0.5180 0.1560 free energy = -0.498748783962E+03 energy without entropy= -0.498727810751E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3472822E-03 (-0.5357951E-03) number of electron 320.0000076 magnetization augmentation part 24.2870375 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9593 2.3291 0.9602 0.9602 0.3920 0.1550 free energy = -0.498748436680E+03 energy without entropy= -0.498727451079E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1284611E-03 (-0.5912768E-04) number of electron 320.0000076 magnetization augmentation part 24.2786545 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9817 2.3894 1.0911 1.0911 0.8031 0.1550 0.3605 free energy = -0.498748308218E+03 energy without entropy= -0.498727022221E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.4309426E-04 (-0.1164374E-04) number of electron 320.0000076 magnetization augmentation part 24.2786545 magnetization free energy = -0.498748265124E+03 energy without entropy= -0.498726986838E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.4974 4 -44.4973 5 -99.8650 6 -96.1219 7 -99.8650 8 -96.1237 9 -79.6367 10 -75.8732 11 -79.6367 12 -75.8719 13 -79.8252 14 -75.4838 15 -79.8252 16 -75.4858 17 -79.1464 18 -76.1935 19 -79.1464 20 -76.1938 21 -79.6138 22 -76.0769 23 -79.6138 24 -76.0780 25 -78.5047 26 -77.0444 27 -78.5047 28 -77.0442 29 -78.7294 30 -76.5588 31 -78.7294 32 -76.5589 33 -77.3570 34 -77.5288 35 -77.3570 36 -77.5288 37 -80.4725 38 -81.0164 39 -80.4725 40 -81.0164 41 -80.1114 42 -80.8878 43 -80.1114 44 -80.8878 45 -81.7779 46 -79.8882 47 -81.7779 48 -79.8882 49 -42.4389 50 -39.6876 51 -42.4389 52 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0.401E+01 0.635E-03 0.698E-04 0.849E-03 ----------------------------------------------------------------------------------------------- -.187E+02 0.754E+02 0.719E+02 0.220E-12 -.544E-12 -.425E-11 0.188E+02 -.753E+02 -.719E+02 -.189E-01 -.166E-01 0.487E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.10344 -0.10907 15.13989 -0.022896 -0.033385 -0.041575 3.50179 4.84123 15.13989 -0.022896 -0.033385 -0.041575 6.76501 9.16359 21.16944 0.090566 -0.209110 0.089293 3.15978 4.21330 21.16944 0.090566 -0.209110 0.089293 3.15593 8.05117 18.81231 0.059523 -0.013010 -0.284250 3.87304 1.74718 12.53814 -0.065359 -0.201726 0.047261 6.76116 3.10087 18.81231 0.059523 -0.013010 -0.284250 0.26780 6.69748 12.53814 -0.065359 -0.201726 0.047261 0.80953 2.28451 18.75329 -0.064985 0.010057 0.147485 6.44216 7.74433 12.38753 0.049599 -0.080922 -0.059912 4.41477 7.23480 18.75329 -0.064985 0.010057 0.147485 2.83692 2.79403 12.38753 0.049599 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16.97789 -0.130482 -0.139828 -0.218798 1.21051 9.76151 13.64975 0.136262 0.255871 0.147064 0.60382 7.85114 15.74746 -0.242183 0.037592 0.019365 6.67352 1.95980 14.71919 0.130888 -0.124519 0.201494 4.20905 2.90085 15.74746 -0.242183 0.037592 0.019365 3.06829 6.91009 14.71919 0.130888 -0.124519 0.201494 1.13007 0.51267 20.60404 -0.101844 0.166949 -0.316161 1.17285 8.05425 22.26167 0.170799 0.036192 -0.361568 4.73530 5.46297 20.60404 -0.101844 0.166949 -0.316161 4.77808 3.10396 22.26167 0.170799 0.036192 -0.361568 1.60473 5.36364 20.56042 0.149478 0.015053 0.191424 1.95797 2.67136 22.00839 0.026987 -0.008132 -0.013123 5.20996 0.41335 20.56042 0.149478 0.015053 0.191424 5.56320 7.62165 22.00839 0.026987 -0.008132 -0.013123 3.13901 5.24006 23.01874 0.042110 0.093602 0.344666 3.27686 3.10850 19.52993 -0.149257 -0.056099 -0.069546 6.74424 0.28977 23.01874 0.042110 0.093602 0.344666 6.88210 8.05880 19.52993 -0.149257 -0.056099 -0.069546 1.18079 1.38104 17.10190 -0.031330 0.018571 0.057518 5.69284 8.47340 13.50297 0.056579 0.073868 0.008609 4.78602 6.33134 17.10190 -0.031330 0.018571 0.057518 2.08761 3.52310 13.50297 0.056579 0.073868 0.008609 2.11513 0.21954 16.63713 -0.129797 0.010201 0.038362 4.73579 9.70469 14.04734 -0.235313 0.099169 -0.038642 5.72037 5.16983 16.63713 -0.129797 0.010201 0.038362 1.13055 4.75439 14.04734 -0.235313 0.099169 -0.038642 1.39297 4.54084 16.68735 0.198182 0.052204 0.040394 5.68822 5.29183 13.70096 -0.045111 -0.016450 0.042480 4.99821 9.49114 16.68735 0.198182 0.052204 0.040394 2.08299 0.34153 13.70096 -0.045111 -0.016450 0.042480 2.09359 5.79197 17.27904 -0.093338 0.112222 0.051052 4.97416 3.98330 13.12234 0.022201 -0.105765 -0.168889 5.69883 0.84168 17.27904 -0.093338 0.112222 0.051052 1.36892 8.93360 13.12234 0.022201 -0.105765 -0.168889 1.55699 7.80845 15.50359 0.142906 -0.071720 0.029523 6.17568 2.05892 13.82577 -0.151789 0.065977 -0.093547 5.16222 2.85816 15.50359 0.142906 -0.071720 0.029523 2.57045 7.00922 13.82577 -0.151789 0.065977 -0.093547 0.23919 7.14223 15.11026 -0.012964 0.007570 0.004398 0.29271 2.47748 14.61607 -0.017627 0.023360 -0.039001 3.84443 2.19193 15.11026 -0.012964 0.007570 0.004398 3.89795 7.42777 14.61607 -0.017627 0.023360 -0.039001 0.91888 1.10014 19.78584 0.174637 -0.093072 0.208290 0.90931 7.11214 22.28901 0.051496 0.076267 -0.131236 4.52411 6.05044 19.78584 0.174637 -0.093072 0.208290 4.51455 2.16184 22.28901 0.051496 0.076267 -0.131236 1.90748 9.82259 20.33459 -0.060021 0.097256 0.052275 1.96467 8.07708 21.66102 -0.122306 -0.031230 -0.001033 5.51272 4.87230 20.33459 -0.060021 0.097256 0.052275 5.56991 3.12678 21.66102 -0.122306 -0.031230 -0.001033 0.78385 4.83603 20.36481 -0.072201 -0.083485 -0.026427 1.15336 2.84948 22.52203 -0.085638 0.045290 0.049646 4.38908 -0.11427 20.36481 -0.072201 -0.083485 -0.026427 4.75860 7.79977 22.52203 -0.085638 0.045290 0.049646 1.78131 5.96828 19.76745 -0.135547 0.026770 0.175260 1.70916 1.88732 21.42793 0.051759 -0.012239 0.090674 5.38655 1.01798 19.76745 -0.135547 0.026770 0.175260 5.31440 6.83762 21.42793 0.051759 -0.012239 0.090674 2.39157 5.17104 23.64595 0.082044 0.040634 -0.073398 2.46862 3.03424 18.96692 0.130667 -0.049075 -0.038413 5.99680 0.22074 23.64595 0.082044 0.040634 -0.073398 6.07386 7.98454 18.96692 0.130667 -0.049075 -0.038413 0.32653 0.00103 23.51880 -0.099520 -0.033929 -0.053354 0.47159 7.79609 19.00547 -0.003099 -0.031917 -0.065729 3.93177 4.95133 23.51880 -0.099520 -0.033929 -0.053354 4.07683 2.84580 19.00547 -0.003099 -0.031917 -0.065729 ----------------------------------------------------------------------------------- total drift: -0.004554 -0.003029 0.021110 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.8877064943 eV energy without entropy= -503.8664282081 energy(sigma->0) = -503.87706735 d Force = 0.4140476E-01[ 0.362E-01, 0.466E-01] d Energy = 0.4159131E-01-0.187E-03 d Force =-0.3754933E+02[-0.374E+02,-0.377E+02] d Ewald =-0.3754930E+02-0.257E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.041591 1 .order -0.041405 -0.046591 -0.036219 (g-gl).g = 0.266E+00 g.g = 0.271E+00 gl.gl = 0.165E+00 g(Force) = 0.271E+00 g(Stress)= 0.000E+00 ortho =-0.318E-02 gamma = 1.61642 trial = 0.17533 opt step = 0.70133 (harmonic = 0.78757) maximal distance =0.05732410 next E = -503.950755 (d E = -0.10464) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1773081E+00 (-0.1279587E+02) number of electron 320.0000074 magnetization augmentation part 24.3243385 magnetization free energy = -0.498571000077E+03 energy without entropy= -0.498552761017E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2507368E+00 (-0.2673674E+00) number of electron 320.0000074 magnetization augmentation part 24.2912904 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8439 0.8439 free energy = -0.498821736874E+03 energy without entropy= -0.498800922696E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.2169503E-01 (-0.5703536E-02) number of electron 320.0000074 magnetization augmentation part 24.3015036 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1045 1.1045 1.1045 free energy = -0.498800041845E+03 energy without entropy= -0.498778996515E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.8406339E-02 (-0.1152759E-01) number of electron 320.0000074 magnetization augmentation part 24.3040496 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9502 1.4347 0.9686 0.4472 free energy = -0.498808448184E+03 energy without entropy= -0.498789979396E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1104480E-01 (-0.8034601E-02) number of electron 320.0000074 magnetization augmentation part 24.3133236 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0161 1.8989 0.9338 0.9338 0.2981 free energy = -0.498797403388E+03 energy without entropy= -0.498779139453E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1487715E-02 (-0.1782695E-02) number of electron 320.0000074 magnetization augmentation part 24.2804290 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9595 2.2600 0.7768 0.7768 0.7164 0.2673 free energy = -0.498798891102E+03 energy without entropy= -0.498778198508E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3161851E-02 (-0.5034220E-03) number of electron 320.0000074 magnetization augmentation part 24.2912350 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0241 2.3961 1.0689 1.0689 0.6692 0.6692 0.2724 free energy = -0.498795729251E+03 energy without entropy= -0.498774563871E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.2348790E-03 (-0.1493066E-03) number of electron 320.0000074 magnetization augmentation part 24.3045584 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9971 2.4289 1.1490 1.1490 0.7737 0.6040 0.6040 0.2713 free energy = -0.498795494372E+03 energy without entropy= -0.498774922954E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.5192636E-05 (-0.2375556E-03) number of electron 320.0000074 magnetization augmentation part 24.2952258 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0062 2.5011 1.6198 1.1200 0.7767 0.6183 0.6183 0.2694 0.5263 free energy = -0.498795489180E+03 energy without entropy= -0.498774366015E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1373163E-03 (-0.1147456E-03) number of electron 320.0000074 magnetization augmentation part 24.2980413 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0550 2.6245 1.8999 1.0275 1.0275 0.9746 0.6364 0.6364 0.2685 0.3999 free energy = -0.498795351863E+03 energy without entropy= -0.498774295683E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.3580291E-04 (-0.4660491E-04) number of electron 320.0000074 magnetization augmentation part 24.2980413 magnetization free energy = -0.498795387666E+03 energy without entropy= -0.498774564736E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4930 2 -41.4931 3 -44.4189 4 -44.4189 5 -99.8326 6 -96.1148 7 -99.8326 8 -96.1124 9 -79.6246 10 -75.8454 11 -79.6247 12 -75.8487 13 -79.7938 14 -75.5128 15 -79.7937 16 -75.5089 17 -79.0931 18 -76.1657 19 -79.0930 20 -76.1644 21 -79.5961 22 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-0.153424 5.52028 4.87100 20.36210 -0.112587 0.158515 -0.008188 5.56549 3.13840 21.59116 0.092045 -0.092783 -0.153424 0.78856 4.84443 20.36490 -0.000993 -0.063596 -0.009833 1.15884 2.85685 22.53354 -0.073593 0.043620 0.031846 4.39379 -0.10586 20.36490 -0.000993 -0.063596 -0.009833 4.76408 7.80715 22.53354 -0.073593 0.043620 0.031846 1.79712 5.97443 19.76799 -0.168788 -0.038611 0.202674 1.70246 1.89539 21.43497 0.044217 -0.073166 0.040649 5.40236 1.02413 19.76799 -0.168788 -0.038611 0.202674 5.30769 6.84569 21.43497 0.044217 -0.073166 0.040649 2.39532 5.19355 23.65030 -0.005189 0.023141 0.003919 2.46897 3.05123 18.96910 0.099406 -0.074191 -0.120900 6.00056 0.24325 23.65030 -0.005189 0.023141 0.003919 6.07421 8.00152 18.96910 0.099406 -0.074191 -0.120900 0.32157 -0.01611 23.52417 0.026746 -0.069063 0.033711 0.47559 7.79320 19.01958 -0.176731 0.010721 -0.012308 3.92681 4.93418 23.52417 0.026746 -0.069063 0.033711 4.08082 2.84291 19.01958 -0.176731 0.010721 -0.012308 ----------------------------------------------------------------------------------- total drift: -0.002516 0.009716 0.010818 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.9483291271 eV energy without entropy= -503.9275061967 energy(sigma->0) = -503.93791766 d Force = 0.5994776E-01[ 0.112E-01, 0.109E+00] d Energy = 0.6062263E-01-0.675E-03 d Force =-0.1110746E+03[-0.110E+03,-0.112E+03] d Ewald =-0.1110736E+03-0.940E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1521779E-01 (-0.1390896E+01) number of electron 320.0000074 magnetization augmentation part 24.2946764 magnetization free energy = -0.498810569655E+03 energy without entropy= -0.498789329711E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2719562E-01 (-0.3008836E-01) number of electron 320.0000073 magnetization augmentation part 24.3135833 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8773 0.8773 free energy = -0.498837765276E+03 energy without entropy= -0.498818484062E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.1019928E-01 (-0.1214640E-01) number of electron 320.0000074 magnetization augmentation part 24.2831106 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6285 0.9709 0.2860 free energy = -0.498847964557E+03 energy without entropy= -0.498830294542E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.1151956E-01 (-0.7281834E-02) number of electron 320.0000074 magnetization augmentation part 24.2878263 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6467 0.9845 0.7504 0.2053 free energy = -0.498836444999E+03 energy without entropy= -0.498816229376E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.8709732E-03 (-0.3254944E-02) number of electron 320.0000073 magnetization augmentation part 24.3118519 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8860 1.9760 1.0526 0.3416 0.1738 free energy = -0.498835574025E+03 energy without entropy= -0.498816278143E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1478797E-02 (-0.5462306E-03) number of electron 320.0000073 magnetization augmentation part 24.2975137 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9666 2.2036 1.0557 1.0557 0.3444 0.1740 free energy = -0.498834095228E+03 energy without entropy= -0.498812968464E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1890746E-04 (-0.5414734E-04) number of electron 320.0000073 magnetization augmentation part 24.2975137 magnetization free energy = -0.498834114136E+03 energy without entropy= -0.498813136968E+03 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0.644E+02 0.107E-12 -.426E-12 0.164E-11 0.166E+02 -.720E+02 -.670E+02 -.785E-02 -.150E-01 0.264E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09864 -0.10620 15.12908 -0.040415 -0.046515 -0.010894 3.50660 4.84410 15.12908 -0.040415 -0.046515 -0.010894 6.77142 9.15476 21.17912 0.079312 -0.154647 0.045480 3.16619 4.20446 21.17912 0.079312 -0.154647 0.045480 3.15682 8.05000 18.83240 -0.097794 -0.047217 0.002750 3.87225 1.73364 12.54695 -0.031184 -0.102557 -0.076828 6.76205 3.09970 18.83240 -0.097794 -0.047217 0.002750 0.26701 6.68394 12.54695 -0.031184 -0.102557 -0.076828 0.80435 2.28337 18.76597 0.002268 0.081313 0.025871 6.43474 7.72324 12.40197 0.031011 -0.041218 -0.058911 4.40958 7.23366 18.76597 0.002268 0.081313 0.025871 2.82951 2.77295 12.40197 0.031011 -0.041218 -0.058911 3.07594 8.67747 20.23801 0.089934 -0.057012 -0.041735 3.83319 0.71691 11.52226 0.018336 -0.012446 0.016475 6.68118 3.72718 20.23801 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6.66267 1.96417 14.71812 0.060455 -0.132544 0.035538 4.19572 2.90082 15.75171 0.036444 -0.008547 -0.122443 3.05743 6.91446 14.71812 0.060455 -0.132544 0.035538 1.13446 0.51783 20.61325 -0.014137 -0.028421 0.018416 1.17714 8.06039 22.17586 -0.066833 0.072954 0.002086 4.73969 5.46813 20.61325 -0.014137 -0.028421 0.018416 4.78238 3.11010 22.17586 -0.066833 0.072954 0.002086 1.62445 5.35691 20.55634 -0.051773 -0.010673 0.157850 1.95763 2.67992 22.01301 -0.022591 0.009593 0.089466 5.22969 0.40662 20.55634 -0.051773 -0.010673 0.157850 5.56287 7.63021 22.01301 -0.022591 0.009593 0.089466 3.14393 5.23570 23.02963 0.058424 0.142229 0.073567 3.27228 3.11358 19.53587 0.026462 -0.077648 -0.054053 6.74917 0.28541 23.02963 0.058424 0.142229 0.073567 6.87751 8.06388 19.53587 0.026462 -0.077648 -0.054053 1.16365 1.38493 17.08788 0.007030 -0.006790 0.047799 5.68671 8.45641 13.51931 0.071042 0.129315 0.014221 4.76888 6.33522 17.08788 0.007030 -0.006790 0.047799 2.08147 3.50612 13.51931 0.071042 0.129315 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-0.071300 0.029955 0.103221 3.88526 7.43037 14.60076 0.012019 0.040256 -0.014387 0.93671 1.09274 19.79967 0.092402 0.059385 -0.062327 0.93264 7.11757 22.24943 0.072413 0.038847 -0.187098 4.54195 6.04303 19.79967 0.092402 0.059385 -0.062327 4.53788 2.16727 22.24943 0.072413 0.038847 -0.187098 1.91577 9.82305 20.37015 -0.064918 0.128140 -0.038758 1.96018 8.09088 21.56836 0.103397 -0.087757 -0.154056 5.52100 4.87276 20.37015 -0.064918 0.128140 -0.038758 5.56542 3.14059 21.56836 0.103397 -0.087757 -0.154056 0.78994 4.84606 20.36479 0.069063 -0.036106 0.022524 1.15947 2.85963 22.53738 -0.047687 0.038620 0.011217 4.39517 -0.10423 20.36479 0.069063 -0.036106 0.022524 4.76470 7.80993 22.53738 -0.047687 0.038620 0.011217 1.79953 5.97573 19.77089 -0.148953 -0.023214 0.179524 1.70107 1.89680 21.43761 0.049601 -0.049575 0.056409 5.40476 1.02544 19.77089 -0.148953 -0.023214 0.179524 5.30630 6.84709 21.43761 0.049601 -0.049575 0.056409 2.39636 5.20054 23.65165 -0.066540 0.014250 0.070160 2.47042 3.05527 18.96811 0.075818 -0.081120 -0.141724 6.00160 0.25025 23.65165 -0.066540 0.014250 0.070160 6.07566 8.00556 18.96811 0.075818 -0.081120 -0.141724 0.32046 -0.02213 23.52622 0.064134 -0.080933 0.076652 0.47438 7.79249 19.02360 -0.090819 -0.021404 -0.076410 3.92570 4.92816 23.52622 0.064134 -0.080933 0.076652 4.07962 2.84219 19.02360 -0.090819 -0.021404 -0.076410 ----------------------------------------------------------------------------------- total drift: -0.008932 0.004512 0.013870 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.9906013883 eV energy without entropy= -503.9696242210 energy(sigma->0) = -503.98011280 d Force = 0.4218316E-01[ 0.247E-01, 0.597E-01] d Energy = 0.4227226E-01-0.891E-04 d Force =-0.2185592E+02[-0.218E+02,-0.219E+02] d Ewald =-0.2185608E+02 0.158E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.042272 1 .order -0.042183 -0.059714 -0.024652 (g-gl).g = 0.151E+00 g.g = 0.201E+00 gl.gl = 0.271E+00 g(Force) = 0.201E+00 g(Stress)= 0.000E+00 ortho = 0.214E-01 gamma = 0.55625 trial = 0.28053 opt step = 0.47777 (harmonic = 0.47777) maximal distance =0.02354681 next E = -503.999179 (d E = -0.05085) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5316192E-02 (-0.6875510E+00) number of electron 320.0000074 magnetization augmentation part 24.2941233 magnetization free energy = -0.498828779036E+03 energy without entropy= -0.498807459051E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1368288E-01 (-0.1468866E-01) number of electron 320.0000074 magnetization augmentation part 24.3140099 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8611 0.8611 free energy = -0.498842461913E+03 energy without entropy= -0.498823075291E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.3259637E-02 (-0.2169669E-02) number of electron 320.0000074 magnetization augmentation part 24.2817889 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6199 0.9501 0.2896 free energy = -0.498845721550E+03 energy without entropy= -0.498825965157E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.6140395E-04 (-0.7923335E-02) number of electron 320.0000074 magnetization augmentation part 24.2858869 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5352 1.0086 0.4472 0.1499 free energy = -0.498845660146E+03 energy without entropy= -0.498826844681E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.5056646E-02 (-0.1562745E-02) number of electron 320.0000074 magnetization augmentation part 24.2964027 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8543 1.8005 1.0621 0.4114 0.1431 free energy = -0.498840603500E+03 energy without entropy= -0.498819355284E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.8089307E-03 (-0.1388370E-03) number of electron 320.0000074 magnetization augmentation part 24.3136017 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8905 2.2273 1.0436 0.5193 0.5193 0.1430 free energy = -0.498841412431E+03 energy without entropy= -0.498822251555E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.7507865E-03 (-0.8807733E-04) number of electron 320.0000074 magnetization augmentation part 24.2919954 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9093 2.2528 1.0784 1.0784 0.4514 0.4514 0.1430 free energy = -0.498840661645E+03 energy without entropy= -0.498819313167E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1616268E-03 (-0.1886972E-04) number of electron 320.0000074 magnetization augmentation part 24.2961495 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9276 2.3393 1.1911 1.1911 0.1430 0.4551 0.4551 0.7186 free energy = -0.498840500018E+03 energy without entropy= -0.498819251500E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1613103E-04 (-0.2012244E-05) number of electron 320.0000074 magnetization augmentation part 24.2961495 magnetization free energy = 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----------------------------------------------------------------------------------------------- -.164E+02 0.734E+02 0.676E+02 -.497E-13 0.142E-12 -.210E-11 0.163E+02 -.734E+02 -.674E+02 0.782E-02 -.257E-02 -.181E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09830 -0.10614 15.12726 -0.027092 -0.040882 -0.011621 3.50693 4.84416 15.12726 -0.027092 -0.040882 -0.011621 6.77312 9.15198 21.18109 0.069131 -0.133287 0.037520 3.16789 4.20169 21.18109 0.069131 -0.133287 0.037520 3.15644 8.05150 18.83327 -0.114815 -0.243628 0.231819 3.87127 1.73213 12.55099 0.032740 -0.231694 -0.381997 6.76167 3.10120 18.83327 -0.114815 -0.243628 0.231819 0.26604 6.68243 12.55099 0.032740 -0.231694 -0.381997 0.80393 2.28322 18.76876 -0.034738 0.134089 -0.028980 6.43418 7.71915 12.40378 -0.017229 0.006703 -0.052568 4.40917 7.23352 18.76876 -0.034738 0.134089 -0.028980 2.82894 2.76885 12.40378 -0.017229 0.006703 -0.052568 3.07495 8.67251 20.24386 0.099982 -0.042495 -0.091270 3.83257 0.71278 11.52317 0.018739 0.101041 0.160971 6.68018 3.72221 20.24386 0.099982 -0.042495 -0.091270 0.22734 5.66307 11.52317 0.018739 0.101041 0.160971 3.13885 9.09117 17.83700 0.095515 0.342053 -0.191865 3.65193 1.06193 13.94406 -0.035202 -0.057164 0.078388 6.74409 4.14088 17.83700 0.095515 0.342053 -0.191865 0.04670 6.01223 13.94406 -0.035202 -0.057164 0.078388 1.99353 7.11606 18.71150 -0.030231 0.087325 -0.099375 5.22694 2.39789 12.63943 -0.026784 -0.029991 0.037459 5.59877 2.16576 18.71150 -0.030231 0.087325 -0.099375 1.62171 7.34819 12.63943 -0.026784 -0.029991 0.037459 1.35070 0.75849 16.36515 0.106652 0.038575 -0.081736 5.38963 8.99214 14.34376 -0.272464 0.102782 -0.017758 4.95594 5.70878 16.36515 0.106652 0.038575 -0.081736 1.78440 4.04185 14.34376 -0.272464 0.102782 -0.017758 2.25918 4.87799 16.95015 0.051527 0.105299 -0.012321 4.82317 4.80815 13.63940 0.009285 -0.043625 -0.040862 5.86441 -0.07231 16.95015 0.051527 0.105299 -0.012321 1.21793 9.75844 13.63940 0.009285 -0.043625 -0.040862 0.58832 7.85086 15.75139 0.064629 0.008948 -0.111825 6.66032 1.96289 14.71910 0.158785 -0.037620 -0.045977 4.19356 2.90057 15.75139 0.064629 0.008948 -0.111825 3.05508 6.91318 14.71910 0.158785 -0.037620 -0.045977 1.13512 0.51880 20.61380 -0.019422 -0.063546 0.121888 1.17753 8.06281 22.16169 -0.086024 -0.013024 0.041306 4.74035 5.46909 20.61380 -0.019422 -0.063546 0.121888 4.78277 3.11251 22.16169 -0.086024 -0.013024 0.041306 1.62798 5.35619 20.55682 -0.122032 -0.051837 0.158311 1.95768 2.68156 22.01435 -0.048135 -0.009765 0.095794 5.23322 0.40589 20.55682 -0.122032 -0.051837 0.158311 5.56291 7.63186 22.01435 -0.048135 -0.009765 0.095794 3.14491 5.23598 23.03277 0.082042 0.148844 -0.009277 3.27224 3.11355 19.53587 -0.023302 -0.051146 -0.001231 6.75015 0.28568 23.03277 0.082042 0.148844 -0.009277 6.87748 8.06385 19.53587 -0.023302 -0.051146 -0.001231 1.16100 1.38516 17.08553 0.000939 0.026273 0.090994 5.68600 8.45509 13.52280 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7.14264 15.09310 -0.084758 0.020491 0.105029 0.27932 2.48163 14.59791 -0.103733 -0.039004 0.013137 3.85929 2.19235 15.09310 -0.084758 0.020491 0.105029 3.88455 7.43193 14.59791 -0.103733 -0.039004 0.013137 0.94057 1.09145 19.80224 0.062954 0.111586 -0.141925 0.93677 7.11803 22.24174 0.086799 0.104926 -0.192715 4.54581 6.04175 19.80224 0.062954 0.111586 -0.141925 4.54201 2.16774 22.24174 0.086799 0.104926 -0.192715 1.91628 9.82429 20.37581 -0.031611 0.107727 -0.059467 1.96014 8.09242 21.55233 0.112060 -0.084784 -0.154123 5.52151 4.87400 20.37581 -0.031611 0.107727 -0.059467 5.56537 3.14213 21.55233 0.112060 -0.084784 -0.154123 0.79091 4.84721 20.36472 0.118690 -0.016887 0.045685 1.15991 2.86159 22.54009 -0.029954 0.035589 -0.002211 4.39615 -0.10309 20.36472 0.118690 -0.016887 0.045685 4.76515 7.81188 22.54009 -0.029954 0.035589 -0.002211 1.80122 5.97665 19.77293 -0.135263 -0.013508 0.164747 1.70009 1.89779 21.43947 0.053593 -0.033063 0.067880 5.40646 1.02635 19.77293 -0.135263 -0.013508 0.164747 5.30533 6.84808 21.43947 0.053593 -0.033063 0.067880 2.39710 5.20546 23.65259 -0.111670 0.008620 0.118107 2.47144 3.05810 18.96742 0.059670 -0.085820 -0.156036 6.00233 0.25516 23.65259 -0.111670 0.008620 0.118107 6.07667 8.00840 18.96742 0.059670 -0.085820 -0.156036 0.31968 -0.02636 23.52766 0.090582 -0.090019 0.107640 0.47353 7.79199 19.02642 -0.029707 -0.044477 -0.121475 3.92492 4.92393 23.52766 0.090582 -0.090019 0.107640 4.07877 2.84169 19.02642 -0.029707 -0.044477 -0.121475 ----------------------------------------------------------------------------------- total drift: -0.014620 0.005797 0.004258 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.9993946630 eV energy without entropy= -503.9782478780 energy(sigma->0) = -503.98882127 d Force = 0.8812154E-02[ 0.292E-03, 0.173E-01] d Energy = 0.8793275E-02 0.189E-04 d Force =-0.1528009E+02[-0.152E+02,-0.153E+02] d Ewald =-0.1528014E+02 0.501E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1385864E-01 (-0.1035832E+01) number of electron 320.0000084 magnetization augmentation part 24.3027483 magnetization free energy = -0.498854358660E+03 energy without entropy= -0.498833945351E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2145256E-01 (-0.2175861E-01) number of electron 320.0000084 magnetization augmentation part 24.2832844 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0400 1.0400 free energy = -0.498875811219E+03 energy without entropy= -0.498854749172E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.2232716E-02 (-0.2080703E-02) number of electron 320.0000084 magnetization augmentation part 24.3384838 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7727 1.1769 0.3685 free energy = -0.498878043935E+03 energy without entropy= -0.498864585322E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.3979414E-02 (-0.6602970E-03) number of electron 320.0000084 magnetization augmentation part 24.2848395 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9774 1.6554 1.0159 0.2609 free energy = -0.498874064521E+03 energy without entropy= -0.498852983736E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1081212E-02 (-0.5934712E-03) number of electron 320.0000084 magnetization augmentation part 24.2904620 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8013 1.7011 1.0194 0.2423 0.2423 free energy = -0.498872983309E+03 energy without entropy= -0.498851923112E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.3132174E-03 (-0.8459811E-03) number of electron 320.0000084 magnetization augmentation part 24.2920136 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9406 2.1304 1.0917 1.0917 0.2669 0.1223 free energy = -0.498872670092E+03 energy without entropy= -0.498851458779E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2439090E-03 (-0.1255579E-03) number of electron 320.0000084 magnetization augmentation part 24.3018343 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9558 2.3363 1.1369 1.1369 0.7319 0.2704 0.1226 free energy = -0.498872426183E+03 energy without entropy= -0.498851664668E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.8076078E-04 (-0.8911642E-05) number of electron 320.0000084 magnetization augmentation part 24.3018343 magnetization free energy = -0.498872345422E+03 energy without entropy= -0.498851249720E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5117 2 -41.5117 3 -44.3804 4 -44.3804 5 -99.8439 6 -96.1198 7 -99.8439 8 -96.1189 9 -79.6041 10 -75.8455 11 -79.6041 12 -75.8457 13 -79.7589 14 -75.4647 15 -79.7589 16 -75.4641 17 -79.1573 18 -76.2676 19 -79.1573 20 -76.2673 21 -79.6029 22 -76.0586 23 -79.6029 24 -76.0584 25 -78.4956 26 -77.0145 27 -78.4956 28 -77.0145 29 -78.6814 30 -76.5903 31 -78.6814 32 -76.5902 33 -77.3150 34 -77.4812 35 -77.3150 36 -77.4812 37 -80.4780 38 -80.9176 39 -80.4780 40 -80.9176 41 -80.0950 42 -80.8505 43 -80.0950 44 -80.8505 45 -81.7752 46 -79.8455 47 -81.7752 48 -79.8456 49 -42.4302 50 -39.7375 51 -42.4302 52 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0.390E+01 0.153E-03 -.307E-04 0.500E-02 ----------------------------------------------------------------------------------------------- -.147E+02 0.725E+02 0.674E+02 0.426E-12 0.227E-12 -.462E-12 0.147E+02 -.725E+02 -.685E+02 -.105E-02 -.165E-02 0.116E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09832 -0.10670 15.12488 -0.005490 -0.025446 -0.019205 3.50691 4.84360 15.12488 -0.005490 -0.025446 -0.019205 6.77624 9.14658 21.18405 0.042793 -0.093444 0.027709 3.17101 4.19629 21.18405 0.042793 -0.093444 0.027709 3.15421 8.04954 18.83789 -0.053154 0.119758 -0.028296 3.87060 1.72674 12.54997 0.065301 -0.008379 -0.189123 6.75944 3.09925 18.83789 -0.053154 0.119758 -0.028296 0.26536 6.67704 12.54997 0.065301 -0.008379 -0.189123 0.80290 2.28512 18.77169 -0.030389 0.094511 -0.065354 6.43323 7.71431 12.40515 -0.010344 -0.007088 -0.062975 4.40813 7.23541 18.77169 -0.030389 0.094511 -0.065354 2.82799 2.76402 12.40515 -0.010344 -0.007088 -0.062975 3.07529 8.66587 20.24950 0.071133 -0.035665 -0.045115 3.83212 0.70936 11.52675 0.008546 -0.058571 0.006633 6.68053 3.71557 20.24950 0.071133 -0.035665 -0.045115 0.22688 5.65966 11.52675 0.008546 -0.058571 0.006633 3.14058 9.10431 17.84575 0.071563 0.005543 0.072895 3.65334 1.06083 13.94614 -0.027786 -0.084257 0.056740 6.74581 4.15402 17.84575 0.071563 0.005543 0.072895 0.04811 6.01113 13.94614 -0.027786 -0.084257 0.056740 1.99144 7.11605 18.71187 -0.027063 0.088897 -0.118411 5.22602 2.39612 12.63673 -0.042330 -0.068266 0.047394 5.59668 2.16575 18.71187 -0.027063 0.088897 -0.118411 1.62078 7.34642 12.63673 -0.042330 -0.068266 0.047394 1.35229 0.75883 16.36410 0.083132 0.065815 -0.055414 5.38953 8.99032 14.34506 -0.317302 0.160070 0.004258 4.95752 5.70913 16.36410 0.083132 0.065815 -0.055414 1.78429 4.04003 14.34506 -0.317302 0.160070 0.004258 2.25921 4.87997 16.94498 -0.013837 0.040337 -0.034647 4.82638 4.80639 13.63595 -0.083348 0.074598 0.067857 5.86444 -0.07032 16.94498 -0.013837 0.040337 -0.034647 1.22114 9.75669 13.63595 -0.083348 0.074598 0.067857 0.58672 7.85069 15.74928 0.007270 0.074678 -0.025335 6.65994 1.96076 14.71958 0.131284 -0.000511 -0.128271 4.19195 2.90039 15.74928 0.007270 0.074678 -0.025335 3.05470 6.91105 14.71958 0.131284 -0.000511 -0.128271 1.13561 0.51898 20.61635 -0.055617 0.000103 0.108272 1.17668 8.06552 22.14524 0.067912 -0.018058 -0.033923 4.74085 5.46928 20.61635 -0.055617 0.000103 0.108272 4.78192 3.11523 22.14524 0.067912 -0.018058 -0.033923 1.63035 5.35452 20.55985 -0.097106 -0.020639 0.153452 1.95699 2.68340 22.01744 -0.036474 -0.040633 0.072797 5.23559 0.40422 20.55985 -0.097106 -0.020639 0.153452 5.56223 7.63369 22.01744 -0.036474 -0.040633 0.072797 3.14736 5.23861 23.03640 0.057985 0.116509 0.052496 3.27184 3.11273 19.53585 -0.068003 -0.039540 0.015410 6.75259 0.28831 23.03640 0.057985 0.116509 0.052496 6.87708 8.06303 19.53585 -0.068003 -0.039540 0.015410 1.15782 1.38584 17.08410 0.010533 -0.002103 0.054478 5.68661 8.45476 13.52604 0.098620 0.046964 -0.109049 4.76306 6.33614 17.08410 0.010533 -0.002103 0.054478 2.08138 3.50447 13.52604 0.098620 0.046964 -0.109049 2.09716 0.20840 16.67243 -0.049706 -0.022749 0.075802 4.72479 9.70400 14.05044 0.128435 -0.219182 0.122034 5.70239 5.15869 16.67243 -0.049706 -0.022749 0.075802 1.11956 4.75371 14.05044 0.128435 -0.219182 0.122034 1.39294 4.54403 16.64173 0.062033 -0.005356 -0.025237 5.69092 5.28615 13.69614 0.124264 0.034411 0.035916 4.99817 9.49432 16.64173 0.062033 -0.005356 -0.025237 2.08568 0.33585 13.69614 0.124264 0.034411 0.035916 2.07769 5.78510 17.26982 -0.069142 0.015524 0.012385 4.97281 3.99321 13.07674 0.028565 -0.005185 -0.030423 5.68293 0.83481 17.26982 -0.069142 0.015524 0.012385 1.36757 8.94350 13.07674 0.028565 -0.005185 -0.030423 1.54987 7.81410 15.53392 0.020445 -0.057177 0.047191 6.14837 2.06225 13.81831 -0.039748 0.034021 0.136308 5.15511 2.86381 15.53392 0.020445 -0.057177 0.047191 2.54313 7.01255 13.81831 -0.039748 0.034021 0.136308 0.25483 7.14336 15.09262 -0.104804 -0.031576 0.055075 0.27687 2.48291 14.59468 -0.115408 -0.058044 0.024793 3.86007 2.19306 15.09262 -0.104804 -0.031576 0.055075 3.88210 7.43320 14.59468 -0.115408 -0.058044 0.024793 0.94620 1.09162 19.80315 0.043381 0.106442 -0.124492 0.94309 7.12021 22.22950 0.060111 0.061813 -0.175387 4.55143 6.04192 19.80315 0.043381 0.106442 -0.124492 4.54832 2.16992 22.22950 0.060111 0.061813 -0.175387 1.91640 9.82745 20.38171 0.021419 0.065757 -0.076043 1.96181 8.09297 21.53062 0.000545 -0.059519 -0.055674 5.52163 4.87715 20.38171 0.021419 0.065757 -0.076043 5.56705 3.14268 21.53062 0.000545 -0.059519 -0.055674 0.79392 4.84833 20.36533 0.087063 -0.046934 0.049506 1.15998 2.86449 22.54331 -0.043812 0.033732 0.000373 4.39915 -0.10196 20.36533 0.087063 -0.046934 0.049506 4.76522 7.81479 22.54331 -0.043812 0.033732 0.000373 1.80117 5.97755 19.77794 -0.123903 -0.026115 0.162357 1.69974 1.89847 21.44276 0.051893 -0.009439 0.089654 5.40641 1.02725 19.77794 -0.123903 -0.026115 0.162357 5.30497 6.84876 21.44276 0.051893 -0.009439 0.089654 2.39626 5.21152 23.65555 -0.028490 0.006276 0.062926 2.47359 3.06020 18.96417 0.045152 -0.079702 -0.153711 6.00149 0.26122 23.65555 -0.028490 0.006276 0.062926 6.07882 8.01049 18.96417 0.045152 -0.079702 -0.153711 0.32014 -0.03286 23.53106 0.037127 -0.066356 0.089599 0.47205 7.79070 19.02796 0.016750 -0.055830 -0.148223 3.92538 4.91744 23.53106 0.037127 -0.066356 0.089599 4.07729 2.84040 19.02796 0.016750 -0.055830 -0.148223 ----------------------------------------------------------------------------------- total drift: -0.009400 0.005064 0.015503 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.0331081206 eV energy without entropy= -504.0120124183 energy(sigma->0) = -504.02256027 d Force = 0.3364329E-01[ 0.227E-01, 0.446E-01] d Energy = 0.3371346E-01-0.702E-04 d Force =-0.4500702E+00[-0.389E+00,-0.512E+00] d Ewald =-0.4498867E+00-0.184E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.033713 1 .order -0.033643 -0.044600 -0.022687 (g-gl).g = 0.149E+00 g.g = 0.138E+00 gl.gl = 0.201E+00 g(Force) = 0.138E+00 g(Stress)= 0.000E+00 ortho = 0.148E-02 gamma = 0.74313 trial = 0.31998 opt step = 0.65127 (harmonic = 0.65127) maximal distance =0.02674865 next E = -504.044782 (d E = -0.04539) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9599097E-02 (-0.1109697E+01) number of electron 320.0000088 magnetization augmentation part 24.3020600 magnetization free energy = -0.498862827086E+03 energy without entropy= -0.498842409961E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2290030E-01 (-0.2338587E-01) number of electron 320.0000088 magnetization augmentation part 24.2825822 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0402 1.0402 free energy = -0.498885727385E+03 energy without entropy= -0.498864650589E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.2203972E-02 (-0.2111438E-02) number of electron 320.0000088 magnetization augmentation part 24.3381663 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7752 1.1762 0.3742 free energy = -0.498887931357E+03 energy without entropy= -0.498874648657E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.4003193E-02 (-0.6496392E-03) number of electron 320.0000088 magnetization augmentation part 24.2836110 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9868 1.6788 1.0183 0.2632 free energy = -0.498883928165E+03 energy without entropy= -0.498862837264E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1527777E-02 (-0.2973841E-03) number of electron 320.0000088 magnetization augmentation part 24.2896221 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0531 1.9515 0.9952 0.9952 0.2704 free energy = -0.498882400388E+03 energy without entropy= -0.498861033318E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.3225218E-03 (-0.5465896E-03) number of electron 320.0000088 magnetization augmentation part 24.2967334 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9416 2.1321 1.0825 1.0825 0.2689 0.1418 free energy = -0.498882722910E+03 energy without entropy= -0.498862057707E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.5548003E-03 (-0.3564368E-03) number of electron 320.0000088 magnetization augmentation part 24.3003183 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9413 2.3114 1.1397 1.1397 0.6477 0.2732 0.1360 free energy = -0.498882168109E+03 energy without entropy= -0.498861351718E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.6963884E-04 (-0.9968187E-05) number of electron 320.0000088 magnetization augmentation part 24.3003183 magnetization free energy = -0.498882098470E+03 energy without entropy= -0.498861049497E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5045 2 -41.5045 3 -44.3771 4 -44.3771 5 -99.8508 6 -96.1103 7 -99.8508 8 -96.1107 9 -79.6132 10 -75.8288 11 -79.6132 12 -75.8292 13 -79.7678 14 -75.4888 15 -79.7678 16 -75.4883 17 -79.1169 18 -76.2530 19 -79.1169 20 -76.2534 21 -79.6348 22 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1289680 Edisp (eV): -5.16261 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78232.69246 78224.24419-84769.85333 -157.49051 616.14966 13.53664 Hartree 82982.30821 83230.42293-77250.84219 -77.47754 297.05816 47.93755 E(xc) -1469.67726 -1471.04530 -1472.70450 -0.65925 1.56558 -0.29619 Local ************************157695.00819 220.73871 -834.91644 -77.35210 n-local -844.21710 -840.46696 -851.12186 -0.58786 3.29168 0.92247 augment 204.45493 214.02307 217.62582 0.81303 -5.09143 1.10946 Kinetic 6030.33166 6156.18249 6224.08656 13.89371 -75.26131 15.56836 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.63672 -6.66615 -5.75016 0.05798 0.09977 -0.03497 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-.664E+02 0.205E+02 -.228E+03 0.731E+02 -.233E+02 0.233E+03 -.672E+01 0.277E+01 -.398E+01 -.258E-02 0.817E-03 -.386E-03 -.320E+02 0.164E+02 -.165E+02 0.384E+02 -.186E+02 0.124E+02 -.633E+01 0.214E+01 0.392E+01 0.128E-03 -.869E-04 0.957E-02 -.664E+02 0.205E+02 -.228E+03 0.731E+02 -.233E+02 0.233E+03 -.672E+01 0.277E+01 -.398E+01 -.258E-02 0.817E-03 -.386E-03 -.320E+02 0.164E+02 -.165E+02 0.384E+02 -.186E+02 0.124E+02 -.633E+01 0.214E+01 0.392E+01 0.126E-03 -.943E-04 0.955E-02 ----------------------------------------------------------------------------------------------- -.129E+02 0.715E+02 0.673E+02 -.398E-12 -.853E-13 -.782E-12 0.129E+02 -.715E+02 -.696E+02 -.921E-02 -.606E-03 0.227E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09834 -0.10727 15.12242 0.016857 -0.009519 -0.026370 3.50690 4.84302 15.12242 0.016857 -0.009519 -0.026370 6.77948 9.14099 21.18712 0.013009 -0.050453 0.016637 3.17424 4.19070 21.18712 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----------------------------------------------------------------------------------- total drift: -0.006623 0.004213 -0.008292 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.0447096859 eV energy without entropy= -504.0236607121 energy(sigma->0) = -504.03418520 d Force = 0.1159664E-01[-0.295E-03, 0.235E-01] d Energy = 0.1160157E-01-0.493E-05 d Force =-0.3374684E+00[-0.273E+00,-0.402E+00] d Ewald =-0.3372678E+00-0.201E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1715020E-01 (-0.8659950E+00) number of electron 320.0000079 magnetization augmentation part 24.2979033 magnetization free energy = -0.498899318312E+03 energy without entropy= -0.498878229872E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1562552E-01 (-0.1728095E-01) number of electron 320.0000079 magnetization augmentation part 24.2971178 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9768 0.9768 free energy = -0.498914943836E+03 energy without entropy= -0.498893767640E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.9370098E-03 (-0.3376483E-03) number of electron 320.0000079 magnetization augmentation part 24.3009728 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1221 1.1221 1.1221 free energy = -0.498914006827E+03 energy without entropy= -0.498893253827E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.3194896E-02 (-0.2224095E-02) number of electron 320.0000079 magnetization augmentation part 24.2851233 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9300 1.4284 1.1935 0.1680 free energy = -0.498917201723E+03 energy without entropy= -0.498897741141E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.2935856E-02 (-0.2715504E-02) number of electron 320.0000079 magnetization augmentation part 24.2899374 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8290 1.6415 1.1257 0.4077 0.1412 free energy = -0.498914265867E+03 energy without entropy= -0.498893115039E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.4784012E-03 (-0.3604977E-03) number of electron 320.0000079 magnetization augmentation part 24.3009822 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9550 2.1956 1.0929 1.0929 0.2577 0.1357 free energy = -0.498913787466E+03 energy without entropy= -0.498893024695E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.5803329E-04 (-0.3544888E-04) number of electron 320.0000079 magnetization augmentation part 24.3009822 magnetization free energy = -0.498913729433E+03 energy without entropy= -0.498892609298E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5025 2 -41.5025 3 -44.3734 4 -44.3734 5 -99.8514 6 -96.1024 7 -99.8514 8 -96.1026 9 -79.5906 10 -75.8244 11 -79.5906 12 -75.8246 13 -79.7628 14 -75.4815 15 -79.7628 16 -75.4813 17 -79.1571 18 -76.2295 19 -79.1571 20 -76.2290 21 -79.6278 22 -76.0407 23 -79.6278 24 -76.0404 25 -78.4760 26 -77.0142 27 -78.4760 28 -77.0143 29 -78.6745 30 -76.5840 31 -78.6745 32 -76.5840 33 -77.3192 34 -77.4555 35 -77.3193 36 -77.4552 37 -80.4897 38 -80.9002 39 -80.4897 40 -80.9002 41 -80.1347 42 -80.8538 43 -80.1347 44 -80.8538 45 -81.7581 46 -79.8540 47 -81.7581 48 -79.8540 49 -42.3982 50 -39.7377 51 -42.3982 52 -39.7380 53 -42.2334 54 -40.0169 55 -42.2334 56 -40.0169 57 -42.3994 58 -39.9845 59 -42.3994 60 -39.9845 61 -42.4505 62 -39.7975 63 -42.4505 64 -39.7972 65 -41.0960 66 -39.8018 67 -41.0961 68 -39.8015 69 -40.1760 70 -41.1604 71 -40.1762 72 -41.1602 73 -43.3559 74 -44.7420 75 -43.3559 76 -44.7420 77 -43.6721 78 -43.9886 79 -43.6721 80 -43.9886 81 -43.5413 82 -44.9324 83 -43.5413 84 -44.9324 85 -43.1246 86 -43.7973 87 -43.1246 88 -43.7973 89 -45.5759 90 -43.3079 91 -45.5759 92 -43.3079 93 -45.4086 94 -43.1274 95 -45.4086 96 -43.1274 E-fermi : -1.9533 XC(G=0): -4.3548 alpha+bet : -3.1374 Fermi energy: -1.9533283504 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2481 2.00000 2 -28.2308 2.00000 3 -26.4259 2.00000 4 -26.4165 2.00000 5 -25.6632 2.00000 6 -25.5826 2.00000 7 -25.5739 2.00000 8 -25.4604 2.00000 9 -25.0802 2.00000 10 -25.0060 2.00000 11 -24.8236 2.00000 12 -24.7892 2.00000 13 -24.5660 2.00000 14 -24.5477 2.00000 15 -24.5225 2.00000 16 -24.4951 2.00000 17 -24.0911 2.00000 18 -24.0816 2.00000 19 -24.0784 2.00000 20 -24.0477 2.00000 21 -23.9219 2.00000 22 -23.8331 2.00000 23 -23.4140 2.00000 24 -23.3907 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-.689E-12 -.405E-12 -.150E-11 0.104E+02 -.730E+02 -.696E+02 -.138E-01 0.542E-01 -.473E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09817 -0.10785 15.12011 0.020201 0.002941 -0.024279 3.50706 4.84244 15.12011 0.020201 0.002941 -0.024279 6.78228 9.13584 21.18983 -0.012607 -0.006081 0.003277 3.17705 4.18554 21.18983 -0.012607 -0.006081 0.003277 3.15013 8.05098 18.84361 0.059397 0.236052 -0.102578 3.87038 1.71897 12.54824 0.054026 0.122073 0.072727 6.75536 3.10069 18.84361 0.059397 0.236052 -0.102578 0.26514 6.66926 12.54824 0.054026 0.122073 0.072727 0.80067 2.28927 18.77615 -0.057120 0.064933 -0.138376 6.43137 7.70499 12.40693 -0.035120 0.024314 -0.077268 4.40591 7.23957 18.77615 -0.057120 0.064933 -0.138376 2.82613 2.75469 12.40693 -0.035120 0.024314 -0.077268 3.07637 8.65301 20.26019 0.015384 0.010003 0.006795 3.83123 0.70045 11.53180 -0.001044 -0.197751 -0.146357 6.68161 3.70272 20.26019 0.015384 0.010003 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18.95644 0.002727 -0.065511 -0.141420 6.00052 0.27271 23.66123 0.093772 -0.001435 -0.010374 6.08322 8.01368 18.95644 0.002727 -0.065511 -0.141420 0.32078 -0.04555 23.53822 -0.058491 -0.018636 0.059496 0.46994 7.78754 19.02899 0.040153 -0.051602 -0.136642 3.92602 4.90475 23.53822 -0.058491 -0.018636 0.059496 4.07518 2.83724 19.02899 0.040153 -0.051602 -0.136642 ----------------------------------------------------------------------------------- total drift: -0.013241 0.004588 0.025149 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.0773559488 eV energy without entropy= -504.0562358140 energy(sigma->0) = -504.06679588 d Force = 0.3251446E-01[ 0.255E-01, 0.395E-01] d Energy = 0.3264626E-01-0.132E-03 d Force = 0.4918946E+01[ 0.501E+01, 0.482E+01] d Ewald = 0.4918868E+01 0.788E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.032646 1 .order -0.032514 -0.039520 -0.025509 (g-gl).g = 0.173E+00 g.g = 0.181E+00 gl.gl = 0.138E+00 g(Force) = 0.181E+00 g(Stress)= 0.000E+00 ortho =-0.891E-03 gamma = 1.24938 trial = 0.21913 opt step = 0.61808 (harmonic = 0.61808) maximal distance =0.03096548 next E = -504.100446 (d E = -0.05574) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2637905E-01 (-0.2869383E+01) number of electron 320.0000046 magnetization augmentation part 24.2983094 magnetization free energy = -0.498887408416E+03 energy without entropy= -0.498866345852E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5198001E-01 (-0.5738571E-01) number of electron 320.0000046 magnetization augmentation part 24.3046009 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9653 0.9653 free energy = -0.498939388425E+03 energy without entropy= -0.498918644074E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3175022E-02 (-0.1006472E-02) number of electron 320.0000046 magnetization augmentation part 24.2908462 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1755 1.1755 1.1755 free energy = -0.498936213403E+03 energy without entropy= -0.498914818260E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.5266846E-02 (-0.8176029E-03) number of electron 320.0000046 magnetization augmentation part 24.3391564 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9766 1.5154 1.1756 0.2386 free energy = -0.498941480249E+03 energy without entropy= -0.498929536260E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.6141034E-02 (-0.4099868E-03) number of electron 320.0000046 magnetization augmentation part 24.2915903 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0982 2.0735 1.0556 1.0556 0.2080 free energy = -0.498935339215E+03 energy without entropy= -0.498913993196E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.8993232E-03 (-0.8105603E-03) number of electron 320.0000046 magnetization augmentation part 24.2970435 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9502 2.2070 1.0815 1.0815 0.2063 0.1747 free energy = -0.498936238538E+03 energy without entropy= -0.498915898211E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.9298114E-03 (-0.9840916E-03) number of electron 320.0000046 magnetization augmentation part 24.2981041 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9370 2.3530 1.0825 1.0825 0.7556 0.2049 0.1434 free energy = -0.498935308727E+03 energy without entropy= -0.498914382924E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.4980232E-04 (-0.5650089E-04) number of electron 320.0000046 magnetization augmentation part 24.2981041 magnetization free energy = -0.498935258924E+03 energy without entropy= -0.498914309715E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5033 2 -41.5033 3 -44.3628 4 -44.3628 5 -99.8544 6 -96.0965 7 -99.8544 8 -96.0958 9 -79.5545 10 -75.8291 11 -79.5545 12 -75.8294 13 -79.7507 14 -75.4649 15 -79.7507 16 -75.4647 17 -79.2312 18 -76.1876 19 -79.2312 20 -76.1873 21 -79.6182 22 -76.0547 23 -79.6182 24 -76.0546 25 -78.4724 26 -77.0241 27 -78.4724 28 -77.0242 29 -78.6785 30 -76.5731 31 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FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78221.08903 78217.53013-84765.89722 -154.66149 598.71989 6.59555 Hartree 82973.94429 83214.68375-77241.25076 -70.39571 290.99306 39.62120 E(xc) -1469.78767 -1471.10547 -1472.73827 -0.67043 1.56211 -0.29624 Local ************************157680.94370 208.41290 -814.34434 -60.41913 n-local -844.34090 -840.03913 -851.38184 -0.62410 2.91376 0.85660 augment 204.58482 213.86802 217.62138 0.97087 -4.96824 1.03131 Kinetic 6032.94986 6153.88854 6224.37772 16.24397 -73.53850 14.54275 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.64109 -6.64712 -5.70113 0.06506 0.08317 -0.03919 ------------------------------------------------------------------------------------- Total 2.90289 0.47451 -1.28777 -0.65892 1.42091 1.89285 in kB 2.50579 0.40960 -1.11160 -0.56878 1.22654 1.63391 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0.212E+01 0.387E+01 0.639E-03 -.546E-03 0.184E-02 -.655E+02 0.228E+02 -.228E+03 0.719E+02 -.257E+02 0.232E+03 -.658E+01 0.294E+01 -.390E+01 -.529E-03 0.496E-03 0.139E-02 -.312E+02 0.163E+02 -.163E+02 0.374E+02 -.184E+02 0.123E+02 -.621E+01 0.212E+01 0.387E+01 0.638E-03 -.508E-03 0.195E-02 ----------------------------------------------------------------------------------------------- -.557E+01 0.756E+02 0.689E+02 -.128E-12 0.224E-12 0.106E-11 0.561E+01 -.756E+02 -.695E+02 -.441E-01 0.421E-01 0.671E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09787 -0.10890 15.11591 0.026069 0.025629 -0.020066 3.50736 4.84139 15.11591 0.026069 0.025629 -0.020066 6.78739 9.12646 21.19476 -0.063465 0.076829 -0.024164 3.18216 4.17616 21.19476 -0.063465 0.076829 -0.024164 3.14691 8.05728 18.84531 0.142566 -0.222799 0.235377 3.87124 1.71498 12.54703 -0.033021 -0.081884 0.148139 6.75215 3.10699 18.84531 0.142566 -0.222799 0.235377 0.26600 6.66527 12.54703 -0.033021 -0.081884 0.148139 0.79857 2.29327 18.77878 -0.107863 0.081409 -0.213425 6.42978 7.69712 12.40758 -0.085909 0.095754 -0.072782 4.40381 7.24356 18.77878 -0.107863 0.081409 -0.213425 2.82454 2.74683 12.40758 -0.085909 0.095754 -0.072782 3.07770 8.64212 20.26901 -0.028797 0.074287 0.000626 3.83048 0.69066 11.53425 0.001304 -0.123506 -0.095950 6.68293 3.69183 20.26901 -0.028797 0.074287 0.000626 0.22524 5.64095 11.53425 0.001304 -0.123506 -0.095950 3.14785 9.13965 17.88579 -0.047110 -0.009008 -0.066592 3.65761 1.05369 13.95424 -0.035122 0.006734 -0.100793 6.75308 4.18936 17.88579 -0.047110 -0.009008 -0.066592 0.05237 6.00399 13.95424 -0.035122 0.006734 -0.100793 1.98349 7.11869 18.70911 0.099444 0.268953 -0.167594 5.22119 2.38685 12.62913 0.089645 -0.014719 0.063332 5.58872 2.16840 18.70911 0.099444 0.268953 -0.167594 1.61595 7.33714 12.62913 0.089645 -0.014719 0.063332 1.35958 0.76275 16.35967 0.083231 0.056160 0.046442 5.37831 8.99059 14.35039 0.167398 -0.330412 0.004180 4.96481 5.71304 16.35967 0.083231 0.056160 0.046442 1.77308 4.04029 14.35039 0.167398 -0.330412 0.004180 2.25690 4.88604 16.92548 -0.004119 0.045760 0.041075 4.83212 4.80631 13.62953 -0.044407 0.103299 0.066047 5.86213 -0.06426 16.92548 -0.004119 0.045760 0.041075 1.22688 9.75660 13.62953 -0.044407 0.103299 0.066047 0.57964 7.85438 15.74392 -0.025890 0.139248 0.101994 6.66174 1.95460 14.71488 -0.212027 -0.089940 -0.140350 4.18488 2.90408 15.74392 -0.025890 0.139248 0.101994 3.05651 6.90489 14.71488 -0.212027 -0.089940 -0.140350 1.13449 0.52160 20.62790 -0.018139 0.170843 -0.151929 1.18027 8.07395 22.08545 0.228424 -0.078077 -0.006283 4.73973 5.47189 20.62790 -0.018139 0.170843 -0.151929 4.78550 3.12365 22.08545 0.228424 -0.078077 -0.006283 1.63638 5.34913 20.57468 0.027291 0.099678 0.156472 1.95387 2.68758 22.02950 0.028330 -0.010730 0.095859 5.24162 0.39883 20.57468 0.027291 0.099678 0.156472 5.55910 7.63788 22.02950 0.028330 -0.010730 0.095859 3.15688 5.25007 23.05241 0.057299 -0.016068 0.172752 3.26702 3.10908 19.53671 0.033907 -0.092660 -0.115752 6.76211 0.29977 23.05241 0.057299 -0.016068 0.172752 6.87226 8.05938 19.53671 0.033907 -0.092660 -0.115752 1.14749 1.38726 17.07965 0.021563 -0.045444 -0.012150 5.69179 8.45395 13.53253 -0.008092 0.092221 -0.026603 4.75273 6.33755 17.07965 0.021563 -0.045444 -0.012150 2.08656 3.50365 13.53253 -0.008092 0.092221 -0.026603 2.08409 0.19980 16.69743 -0.076000 0.017455 0.032764 4.72155 9.69234 14.05929 -0.180062 0.132054 -0.052300 5.68932 5.15010 16.69743 -0.076000 0.017455 0.032764 1.11631 4.74205 14.05929 -0.180062 0.132054 -0.052300 1.39622 4.54427 16.61585 0.038744 -0.021988 -0.049798 5.69976 5.28532 13.69799 0.064159 -0.012234 0.030550 5.00146 9.49457 16.61585 0.038744 -0.021988 -0.049798 2.09453 0.33503 13.69799 0.064159 -0.012234 0.030550 2.06278 5.78241 17.26633 -0.045149 0.024013 0.004431 4.97254 4.00398 13.05538 0.037028 -0.000140 0.002390 5.66801 0.83211 17.26633 -0.045149 0.024013 0.004431 1.36730 8.95428 13.05538 0.037028 -0.000140 0.002390 1.54567 7.81166 15.55496 0.067209 -0.062961 -0.018290 6.12893 2.06841 13.82359 0.044384 -0.012164 0.166736 5.15091 2.86137 15.55496 0.067209 -0.062961 -0.018290 2.52370 7.01871 13.82359 0.044384 -0.012164 0.166736 0.25378 7.14325 15.09106 -0.113333 -0.105948 -0.021841 0.26456 2.48496 14.58465 0.138800 0.075585 -0.015118 3.85902 2.19296 15.09106 -0.113333 -0.105948 -0.021841 3.86980 7.43525 14.58465 0.138800 0.075585 -0.015118 0.96629 1.09521 19.80315 -0.046496 0.052689 0.061291 0.96590 7.12837 22.18260 -0.014004 -0.084589 -0.110959 4.57153 6.04551 19.80315 -0.046496 0.052689 0.061291 4.57113 2.17807 22.18260 -0.014004 -0.084589 -0.110959 1.91915 9.83898 20.39932 0.056361 0.013480 -0.042567 1.96443 8.09391 21.45701 -0.048459 0.037084 0.037121 5.52439 4.88869 20.39932 0.056361 0.013480 -0.042567 5.56966 3.14361 21.45701 -0.048459 0.037084 0.037121 0.80590 4.84989 20.36904 -0.081094 -0.182759 0.067523 1.15850 2.87546 22.55455 -0.063050 0.013173 -0.013844 4.41113 -0.10041 20.36904 -0.081094 -0.182759 0.067523 4.76373 7.82576 22.55455 -0.063050 0.013173 -0.013844 1.79766 5.97947 19.79998 -0.048129 -0.014818 0.117976 1.70002 1.90126 21.45745 -0.002788 -0.032420 0.083413 5.40290 1.02918 19.79998 -0.048129 -0.014818 0.117976 5.30526 6.85156 21.45745 -0.002788 -0.032420 0.083413 2.39508 5.23250 23.66598 0.168881 -0.009956 -0.046144 2.48193 3.06524 18.94848 -0.045254 -0.051090 -0.120997 6.00032 0.28221 23.66598 0.168881 -0.009956 -0.046144 6.08716 8.01554 18.94848 -0.045254 -0.051090 -0.120997 0.32109 -0.05642 23.54485 -0.138634 0.025978 0.033999 0.46889 7.78421 19.02799 -0.005626 -0.022001 -0.064201 3.92633 4.89387 23.54485 -0.138634 0.025978 0.033999 4.07413 2.83392 19.02799 -0.005626 -0.022001 -0.064201 ----------------------------------------------------------------------------------- total drift: -0.002217 -0.006054 -0.009802 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.1004824351 eV energy without entropy= -504.0795332260 energy(sigma->0) = -504.09000783 d Force = 0.2271013E-01[-0.102E-02, 0.464E-01] d Energy = 0.2312649E-01-0.416E-03 d Force = 0.9442816E+01[ 0.976E+01, 0.913E+01] d Ewald = 0.9442359E+01 0.458E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1301642E-01 (-0.8373160E+00) number of electron 320.0000032 magnetization augmentation part 24.2887892 magnetization free energy = -0.498948325145E+03 energy without entropy= -0.498926987986E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1714028E-01 (-0.1834863E-01) number of electron 320.0000031 magnetization augmentation part 24.3182803 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7505 0.7505 free energy = -0.498965465422E+03 energy without entropy= -0.498947914044E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.2287541E-02 (-0.1040020E-02) number of electron 320.0000032 magnetization augmentation part 24.2755128 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7164 1.0251 0.4077 free energy = -0.498967752963E+03 energy without entropy= -0.498946722606E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.4871128E-02 (-0.5671699E-03) number of electron 320.0000032 magnetization augmentation part 24.2873146 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0945 1.8155 1.0210 0.4472 free energy = -0.498962881835E+03 energy without entropy= -0.498941438983E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4666300E-02 (-0.9716961E-03) number of electron 320.0000031 magnetization augmentation part 24.3300178 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9723 2.0726 1.0027 0.4071 0.4071 free energy = -0.498967548135E+03 energy without entropy= -0.498953847804E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.4798300E-02 (-0.1159428E-02) number of electron 320.0000032 magnetization augmentation part 24.2985178 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8818 2.1762 0.9560 0.5358 0.5358 0.2053 free energy = -0.498962749835E+03 energy without entropy= -0.498942301810E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1086824E-03 (-0.6917762E-03) number of electron 320.0000032 magnetization augmentation part 24.2864667 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8680 2.3160 0.9437 0.9437 0.4234 0.4234 0.1577 free energy = -0.498962858518E+03 energy without entropy= -0.498941484757E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.3358053E-03 (-0.6668447E-04) number of electron 320.0000032 magnetization augmentation part 24.2902672 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9204 2.4806 1.1410 1.1410 0.6437 0.4393 0.4393 0.1582 free energy = -0.498962522713E+03 energy without entropy= -0.498941142047E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.9314387E-04 (-0.3208378E-05) number of electron 320.0000032 magnetization augmentation part 24.2902672 magnetization free energy = -0.498962429569E+03 energy without entropy= -0.498941157457E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.3814 4 -44.3814 5 -99.8499 6 -96.0980 7 -99.8499 8 -96.0970 9 -79.5696 10 -75.8164 11 -79.5696 12 -75.8169 13 -79.7681 14 -75.4472 15 -79.7681 16 -75.4467 17 -79.1937 18 -76.2201 19 -79.1937 20 -76.2195 21 -79.6178 22 -76.0480 23 -79.6178 24 -76.0474 25 -78.4691 26 -77.0259 27 -78.4691 28 -77.0260 29 -78.6788 30 -76.5661 31 -78.6788 32 -76.5661 33 -77.3265 34 -77.4627 35 -77.3268 36 -77.4624 37 -80.4968 38 -80.8850 39 -80.4968 40 -80.8850 41 -80.1989 42 -80.8640 43 -80.1989 44 -80.8640 45 -81.7447 46 -79.8530 47 -81.7447 48 -79.8530 49 -42.3941 50 -39.7198 51 -42.3941 52 -39.7204 53 -42.2285 54 -40.0949 55 -42.2285 56 -40.0948 57 -42.4311 58 -39.9160 59 -42.4311 60 -39.9161 61 -42.4459 62 -39.7402 63 -42.4459 64 -39.7398 65 -41.0939 66 -39.8537 67 -41.0941 68 -39.8530 69 -40.1278 70 -41.1793 71 -40.1283 72 -41.1790 73 -43.3306 74 -44.7507 75 -43.3306 76 -44.7507 77 -43.6862 78 -43.9529 79 -43.6862 80 -43.9529 81 -43.6042 82 -44.9343 83 -43.6042 84 -44.9343 85 -43.2095 86 -43.8179 87 -43.2095 88 -43.8179 89 -45.5741 90 -43.3037 91 -45.5741 92 -43.3037 93 -45.4098 94 -43.0899 95 -45.4098 96 -43.0899 E-fermi : -1.9376 XC(G=0): -4.3572 alpha+bet : -3.1374 Fermi energy: -1.9375669820 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2743 2.00000 2 -28.2577 2.00000 3 -26.4135 2.00000 4 -26.4041 2.00000 5 -25.6797 2.00000 6 -25.5991 2.00000 7 -25.5865 2.00000 8 -25.4749 2.00000 9 -25.0816 2.00000 10 -24.9997 2.00000 11 -24.8644 2.00000 12 -24.8440 2.00000 13 -24.5356 2.00000 14 -24.5245 2.00000 15 -24.5169 2.00000 16 -24.5011 2.00000 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67 -10.6034 2.00000 68 -10.5968 2.00000 69 -10.5456 2.00000 70 -10.4274 2.00000 71 -10.1596 2.00000 72 -10.1523 2.00000 73 -10.0336 2.00000 74 -9.9675 2.00000 75 -9.9074 2.00000 76 -9.8647 2.00000 77 -9.8368 2.00000 78 -9.7864 2.00000 79 -9.6206 2.00000 80 -9.5791 2.00000 81 -9.5340 2.00000 82 -9.4631 2.00000 83 -9.3920 2.00000 84 -9.3875 2.00000 85 -9.2045 2.00000 86 -8.7004 2.00000 87 -8.6774 2.00000 88 -8.5788 2.00000 89 -8.5587 2.00000 90 -8.4594 2.00000 91 -8.4392 2.00000 92 -8.3070 2.00000 93 -8.2109 2.00000 94 -8.1709 2.00000 95 -8.1600 2.00000 96 -8.1493 2.00000 97 -8.1214 2.00000 98 -7.9648 2.00000 99 -7.9069 2.00000 100 -7.8496 2.00000 101 -7.8057 2.00000 102 -7.7846 2.00000 103 -7.7836 2.00000 104 -7.6994 2.00000 105 -7.6588 2.00000 106 -7.6346 2.00000 107 -7.5951 2.00000 108 -7.5919 2.00000 109 -7.5470 2.00000 110 -7.4953 2.00000 111 -7.4233 2.00000 112 -7.3407 2.00000 113 -7.3306 2.00000 114 -7.3039 2.00000 115 -7.0885 2.00000 116 -6.9428 2.00000 117 -6.8349 2.00000 118 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-158.38632 596.56533 2.79899 Hartree 82960.91547 83195.16047-77227.08706 -70.41223 290.08288 36.63953 E(xc) -1469.75095 -1471.07027 -1472.68291 -0.67558 1.57134 -0.29498 Local ************************157657.19132 210.69390 -811.78305 -53.42781 n-local -843.92639 -839.83217 -851.61961 -0.62774 2.98224 0.85730 augment 204.58549 213.78286 217.55333 1.05375 -4.95519 1.00619 Kinetic 6032.85747 6152.94493 6223.94282 17.36340 -73.64722 14.19485 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.64751 -6.64510 -5.68562 0.06649 0.07913 -0.04085 ------------------------------------------------------------------------------------- Total 2.50554 -0.77020 -1.26097 -0.92431 0.89545 1.73323 in kB 2.16279 -0.66484 -1.08847 -0.79787 0.77296 1.49613 external pressure = 0.14 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal 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0.387E+01 0.554E-04 -.644E-04 -.186E-01 ----------------------------------------------------------------------------------------------- -.341E+01 0.755E+02 0.751E+02 0.320E-12 0.153E-12 0.456E-11 0.337E+01 -.755E+02 -.702E+02 0.316E-01 -.235E-01 -.492E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09735 -0.10904 15.11360 0.026947 0.031458 -0.007364 3.50788 4.84126 15.11360 0.026947 0.031458 -0.007364 6.78893 9.12306 21.19678 -0.066884 0.099486 -0.036781 3.18370 4.17277 21.19678 -0.066884 0.099486 -0.036781 3.14742 8.05709 18.84952 0.065899 -0.021975 0.052721 3.87117 1.71188 12.54858 -0.063018 -0.087271 -0.054769 6.75266 3.10679 18.84952 0.065899 -0.021975 0.052721 0.26594 6.66218 12.54858 -0.063018 -0.087271 -0.054769 0.79601 2.29636 18.77696 0.007512 -0.008804 -0.192999 6.42777 7.69473 12.40685 -0.018691 0.030304 -0.060203 4.40124 7.24665 18.77696 0.007512 -0.008804 -0.192999 2.82254 2.74443 12.40685 -0.018691 0.030304 -0.060203 3.07792 8.63797 20.27325 -0.013818 0.093106 0.055293 3.83014 0.68418 11.53404 0.003765 -0.003834 0.029064 6.68315 3.68768 20.27325 -0.013818 0.093106 0.055293 0.22490 5.63448 11.53404 0.003765 -0.003834 0.029064 3.14887 9.14625 17.89441 -0.049058 -0.061820 -0.011073 3.65797 1.05193 13.95463 -0.035856 -0.009926 -0.038849 6.75410 4.19596 17.89441 -0.049058 -0.061820 -0.011073 0.05274 6.00223 13.95463 -0.035856 -0.009926 -0.038849 1.98313 7.12339 18.70572 0.056901 0.195339 -0.119961 5.22128 2.38433 12.62855 0.044578 -0.014467 0.051098 5.58836 2.17310 18.70572 0.056901 0.195339 -0.119961 1.61605 7.33463 12.62855 0.044578 -0.014467 0.051098 1.36252 0.76466 16.35930 0.046970 0.048702 -0.000627 5.37729 8.98649 14.35168 0.083718 -0.218293 0.008726 4.96776 5.71496 16.35930 0.046970 0.048702 -0.000627 1.77206 4.03619 14.35168 0.083718 -0.218293 0.008726 2.25611 4.88794 16.92169 0.020288 0.052908 0.056997 4.83222 4.80833 13.62960 0.048682 0.023275 -0.024093 5.86135 -0.06235 16.92169 0.020288 0.052908 0.056997 1.22699 9.75863 13.62960 0.048682 0.023275 -0.024093 0.57759 7.85758 15.74441 0.013788 0.018847 0.006757 6.65937 1.95207 14.71126 -0.029240 -0.019267 -0.005755 4.18283 2.90729 15.74441 0.013788 0.018847 0.006757 3.05413 6.90237 14.71126 -0.029240 -0.019267 -0.005755 1.13373 0.52481 20.62846 0.059546 0.102495 -0.143496 1.18495 8.07456 22.07212 0.099713 -0.103933 0.099504 4.73896 5.47511 20.62846 0.059546 0.102495 -0.143496 4.79018 3.12427 22.07212 0.099713 -0.103933 0.099504 1.63788 5.34943 20.58056 -0.064294 0.048055 0.132124 1.95353 2.68814 22.03362 0.032487 -0.000107 0.101513 5.24312 0.39913 20.58056 -0.064294 0.048055 0.132124 5.55876 7.63843 22.03362 0.032487 -0.000107 0.101513 3.15987 5.25254 23.05869 0.066244 0.003939 0.012403 3.26614 3.10688 19.53531 -0.002491 -0.089910 -0.138148 6.76510 0.30225 23.05869 0.066244 0.003939 0.012403 6.87138 8.05718 19.53531 -0.002491 -0.089910 -0.138148 1.14562 1.38682 17.07856 0.011259 -0.014773 0.014966 5.69308 8.45513 13.53312 -0.009181 0.053431 -0.062805 4.75086 6.33711 17.07856 0.011259 -0.014773 0.014966 2.08785 3.50483 13.53312 -0.009181 0.053431 -0.062805 2.08005 0.19811 16.70354 -0.036905 -0.011642 0.047208 4.71869 9.69105 14.06083 -0.107202 0.059759 -0.025298 5.68528 5.14841 16.70354 -0.036905 -0.011642 0.047208 1.11346 4.74076 14.06083 -0.107202 0.059759 -0.025298 1.39785 4.54406 16.60953 0.012516 -0.030698 -0.053630 5.70306 5.28508 13.69892 -0.002428 -0.037059 0.031431 5.00309 9.49435 16.60953 0.012516 -0.030698 -0.053630 2.09783 0.33479 13.69892 -0.002428 -0.037059 0.031431 2.05870 5.78231 17.26568 -0.043744 0.025462 0.000949 4.97319 4.00594 13.05046 0.010383 0.087651 0.077319 5.66393 0.83201 17.26568 -0.043744 0.025462 0.000949 1.36796 8.95624 13.05046 0.010383 0.087651 0.077319 1.54602 7.81005 15.55929 -0.015476 -0.053570 -0.010549 6.12533 2.06961 13.82766 0.002322 -0.009604 0.046559 5.15126 2.85976 15.55929 -0.015476 -0.053570 -0.010549 2.52010 7.01991 13.82766 0.002322 -0.009604 0.046559 0.25158 7.14147 15.09041 -0.068755 -0.009541 0.057680 0.26354 2.48627 14.58236 0.029305 0.002138 -0.005796 3.85681 2.19117 15.09041 -0.068755 -0.009541 0.057680 3.86878 7.43657 14.58236 0.029305 0.002138 -0.005796 0.97004 1.09703 19.80374 -0.064135 0.067820 0.035714 0.97073 7.12897 22.17040 -0.010956 -0.087101 -0.103034 4.57528 6.04733 19.80374 -0.064135 0.067820 0.035714 4.57597 2.17868 22.17040 -0.010956 -0.087101 -0.103034 1.92078 9.84173 20.40226 0.001020 0.052165 -0.029192 1.96400 8.09455 21.44171 0.061963 0.044705 -0.027690 5.52601 4.89144 20.40226 0.001020 0.052165 -0.029192 5.56924 3.14426 21.44171 0.061963 0.044705 -0.027690 0.80748 4.84737 20.37097 -0.014973 -0.143702 0.097127 1.15711 2.87812 22.55679 -0.056826 0.010829 -0.017044 4.41271 -0.10292 20.37097 -0.014973 -0.143702 0.097127 4.76234 7.82841 22.55679 -0.056826 0.010829 -0.017044 1.79590 5.97957 19.80690 -0.030593 0.002366 0.086494 1.70018 1.90144 21.46215 -0.010313 -0.036782 0.079217 5.40113 1.02927 19.80690 -0.030593 0.002366 0.086494 5.30542 6.85174 21.46215 -0.010313 -0.036782 0.079217 2.39742 5.23691 23.66759 0.077853 -0.014640 0.034469 2.48317 3.06540 18.94292 -0.022462 -0.042119 -0.089316 6.00266 0.28662 23.66759 0.077853 -0.014640 0.034469 6.08841 8.01569 18.94292 -0.022462 -0.042119 -0.089316 0.31924 -0.06126 23.54852 -0.051266 -0.008205 0.101640 0.46831 7.78230 19.02658 0.004908 -0.015193 -0.058499 3.92448 4.88903 23.54852 -0.051266 -0.008205 0.101640 4.07355 2.83201 19.02658 0.004908 -0.015193 -0.058499 ----------------------------------------------------------------------------------- total drift: -0.009981 -0.001397 0.014459 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.1275294614 eV energy without entropy= -504.1062573494 energy(sigma->0) = -504.11689341 d Force = 0.2692366E-01[ 0.176E-01, 0.362E-01] d Energy = 0.2704703E-01-0.123E-03 d Force = 0.1266931E+02[ 0.127E+02, 0.126E+02] d Ewald = 0.1266920E+02 0.109E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.027047 1 .order -0.026924 -0.036204 -0.017643 (g-gl).g = 0.116E+00 g.g = 0.123E+00 gl.gl = 0.181E+00 g(Force) = 0.123E+00 g(Stress)= 0.000E+00 ortho =-0.256E-02 gamma = 0.64025 trial = 0.29892 opt step = 0.58304 (harmonic = 0.58304) maximal distance =0.01682871 next E = -504.135791 (d E = -0.03531) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4323438E-02 (-0.7560333E+00) number of electron 320.0000014 magnetization augmentation part 24.2860801 magnetization free energy = -0.498958199275E+03 energy without entropy= -0.498936813588E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1557891E-01 (-0.1657085E-01) number of electron 320.0000014 magnetization augmentation part 24.3151529 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7404 0.7404 free energy = -0.498973778183E+03 energy without entropy= -0.498956067072E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.2091115E-02 (-0.9754023E-03) number of electron 320.0000014 magnetization augmentation part 24.2731425 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7086 1.0209 0.3962 free energy = -0.498975869298E+03 energy without entropy= -0.498954800479E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.4486259E-02 (-0.5524196E-03) number of electron 320.0000014 magnetization augmentation part 24.2844609 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9684 1.4474 1.0146 0.4431 free energy = -0.498971383039E+03 energy without entropy= -0.498949929323E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.4281382E-02 (-0.2468816E-02) number of electron 320.0000014 magnetization augmentation part 24.3080788 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9077 1.9934 1.0149 0.3837 0.2385 free energy = -0.498975664420E+03 energy without entropy= -0.498958093120E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.2492238E-02 (-0.1034771E-02) number of electron 320.0000014 magnetization augmentation part 24.3165212 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8576 2.1439 0.9646 0.4754 0.4754 0.2289 free energy = -0.498973172182E+03 energy without entropy= -0.498956462822E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2191549E-02 (-0.1390493E-03) number of electron 320.0000014 magnetization augmentation part 24.2862369 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8936 2.2781 0.9889 0.9889 0.4418 0.4418 0.2221 free energy = -0.498970980633E+03 energy without entropy= -0.498949545148E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1021204E-03 (-0.6055172E-04) number of electron 320.0000014 magnetization augmentation part 24.2905411 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9237 2.4788 1.1233 1.1233 0.6420 0.4395 0.4395 0.2195 free energy = -0.498970878513E+03 energy without entropy= -0.498949604387E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.5342154E-05 (-0.1236831E-04) number of electron 320.0000014 magnetization augmentation part 24.2905411 magnetization free energy = -0.498970883855E+03 energy without entropy= -0.498949581419E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5001 2 -41.5001 3 -44.3987 4 -44.3987 5 -99.8457 6 -96.1039 7 -99.8457 8 -96.1036 9 -79.5838 10 -75.8111 11 -79.5839 12 -75.8111 13 -79.7846 14 -75.4366 15 -79.7846 16 -75.4365 17 -79.1585 18 -76.2552 19 -79.1585 20 -76.2554 21 -79.6177 22 -76.0478 23 -79.6177 24 -76.0479 25 -78.4677 26 -77.0327 27 -78.4677 28 -77.0327 29 -78.6805 30 -76.5646 31 -78.6805 32 -76.5645 33 -77.3276 34 -77.4730 35 -77.3275 36 -77.4731 37 -80.5122 38 -80.8849 39 -80.5122 40 -80.8849 41 -80.2305 42 -80.8738 43 -80.2305 44 -80.8738 45 -81.7460 46 -79.8591 47 -81.7460 48 -79.8591 49 -42.4059 50 -39.7371 51 -42.4060 52 -39.7366 53 -42.2314 54 -40.0762 55 -42.2314 56 -40.0762 57 -42.4376 58 -39.9017 59 -42.4376 60 -39.9017 61 -42.4478 62 -39.7126 63 -42.4478 64 -39.7130 65 -41.0787 66 -39.9057 67 -41.0785 68 -39.9063 69 -40.0981 70 -41.1520 71 -40.0977 72 -41.1523 73 -43.3588 74 -44.7511 75 -43.3588 76 -44.7511 77 -43.6890 78 -43.9717 79 -43.6890 80 -43.9717 81 -43.6073 82 -44.9372 83 -43.6073 84 -44.9372 85 -43.2534 86 -43.8285 87 -43.2534 88 -43.8285 89 -45.6016 90 -43.3032 91 -45.6016 92 -43.3032 93 -45.4389 94 -43.0914 95 -45.4389 96 -43.0914 E-fermi : -1.9314 XC(G=0): -4.3507 alpha+bet : -3.1374 Fermi energy: -1.9313615868 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2905 2.00000 2 -28.2740 2.00000 3 -26.4329 2.00000 4 -26.4238 2.00000 5 -25.6931 2.00000 6 -25.6161 2.00000 7 -25.5959 2.00000 8 -25.4878 2.00000 9 -25.0941 2.00000 10 -25.0094 2.00000 11 -24.8829 2.00000 12 -24.8630 2.00000 13 -24.5261 2.00000 14 -24.5225 2.00000 15 -24.5074 2.00000 16 -24.5037 2.00000 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-161.86697 594.52010 -0.87107 Hartree 82951.84076 83180.04870-77216.15345 -70.43621 289.43910 33.91144 E(xc) -1469.71023 -1471.03002 -1472.62381 -0.68030 1.57986 -0.29384 Local ************************157637.11478 212.85944 -809.77259 -46.90528 n-local -843.63694 -839.72306 -851.90622 -0.63046 3.03007 0.84972 augment 204.63307 213.73777 217.51696 1.12994 -4.93475 0.98542 Kinetic 6033.16561 6152.35861 6223.72036 18.40168 -73.66192 13.91583 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.65349 -6.64272 -5.67096 0.06753 0.07579 -0.04221 ------------------------------------------------------------------------------------- Total 2.55176 -1.54908 -0.87436 -1.15536 0.27567 1.55002 in kB 2.20269 -1.33717 -0.75475 -0.99731 0.23796 1.33798 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 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0.387E+01 -.951E-05 -.286E-04 -.165E-01 ----------------------------------------------------------------------------------------------- -.122E+01 0.753E+02 0.750E+02 -.995E-13 -.114E-12 -.200E-11 0.118E+01 -.753E+02 -.707E+02 0.291E-01 -.336E-01 -.434E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09686 -0.10917 15.11140 0.027521 0.037063 0.006430 3.50838 4.84113 15.11140 0.027521 0.037063 0.006430 6.79039 9.11984 21.19870 -0.070489 0.121062 -0.049906 3.18516 4.16954 21.19870 -0.070489 0.121062 -0.049906 3.14791 8.05691 18.85353 -0.009965 0.170306 -0.117700 3.87111 1.70894 12.55006 -0.093358 -0.098378 -0.263912 6.75314 3.10661 18.85353 -0.009965 0.170306 -0.117700 0.26588 6.65924 12.55006 -0.093358 -0.098378 -0.263912 0.79357 2.29929 18.77523 0.120015 -0.096462 -0.174806 6.42587 7.69245 12.40615 0.050679 -0.038488 -0.042279 4.39881 7.24959 18.77523 0.120015 -0.096462 -0.174806 2.82064 2.74216 12.40615 0.050679 -0.038488 -0.042279 3.07813 8.63403 20.27728 0.001657 0.110340 0.103726 3.82981 0.67802 11.53384 0.006504 0.123423 0.165824 6.68336 3.68373 20.27728 0.001657 0.110340 0.103726 0.22458 5.62832 11.53384 0.006504 0.123423 0.165824 3.14984 9.15252 17.90261 -0.051398 -0.112089 0.040187 3.65831 1.05026 13.95500 -0.036460 -0.024917 0.014354 6.75507 4.20223 17.90261 -0.051398 -0.112089 0.040187 0.05308 6.00056 13.95500 -0.036460 -0.024917 0.014354 1.98279 7.12786 18.70250 0.017945 0.127691 -0.076020 5.22137 2.38194 12.62801 -0.004520 -0.017830 0.042939 5.58802 2.17757 18.70250 0.017945 0.127691 -0.076020 1.61613 7.33223 12.62801 -0.004520 -0.017830 0.042939 1.36533 0.76648 16.35895 0.016843 0.039679 -0.044501 5.37632 8.98259 14.35291 0.006523 -0.115543 0.010013 4.97056 5.71677 16.35895 0.016843 0.039679 -0.044501 1.77108 4.03230 14.35291 0.006523 -0.115543 0.010013 2.25537 4.88975 16.91809 0.043153 0.060185 0.071586 4.83232 4.81026 13.62967 0.137971 -0.050701 -0.109934 5.86060 -0.06054 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-0.041379 -0.005454 -0.070773 0.24948 7.13977 15.08980 -0.027905 0.080280 0.131639 0.26257 2.48752 14.58019 -0.072509 -0.066902 0.003002 3.85471 2.18947 15.08980 -0.027905 0.080280 0.131639 3.86781 7.43782 14.58019 -0.072509 -0.066902 0.003002 0.97361 1.09876 19.80430 -0.080534 0.082305 0.011779 0.97533 7.12955 22.15880 -0.007347 -0.085979 -0.096675 4.57884 6.04905 19.80430 -0.080534 0.082305 0.011779 4.58056 2.17925 22.15880 -0.007347 -0.085979 -0.096675 1.92232 9.84435 20.40506 -0.051727 0.088820 -0.016693 1.96360 8.09517 21.42717 0.166457 0.051838 -0.089787 5.52756 4.89406 20.40506 -0.051727 0.088820 -0.016693 5.56883 3.14487 21.42717 0.166457 0.051838 -0.089787 0.80897 4.84498 20.37280 0.047338 -0.106506 0.125667 1.15579 2.88064 22.55892 -0.047665 0.006487 -0.023694 4.41421 -0.10531 20.37280 0.047338 -0.106506 0.125667 4.76102 7.83094 22.55892 -0.047665 0.006487 -0.023694 1.79422 5.97966 19.81347 -0.014131 0.018918 0.057165 1.70034 1.90161 21.46662 -0.017795 -0.040377 0.075456 5.39945 1.02937 19.81347 -0.014131 0.018918 0.057165 5.30557 6.85191 21.46662 -0.017795 -0.040377 0.075456 2.39965 5.24111 23.66912 -0.001759 -0.018728 0.106525 2.48435 3.06554 18.93763 -0.000510 -0.033902 -0.058063 6.00488 0.29081 23.66912 -0.001759 -0.018728 0.106525 6.08959 8.01584 18.93763 -0.000510 -0.033902 -0.058063 0.31748 -0.06587 23.55201 0.024959 -0.040364 0.161821 0.46776 7.78049 19.02524 0.014572 -0.008799 -0.052268 3.92272 4.88443 23.55201 0.024959 -0.040364 0.161821 4.07299 2.83019 19.02524 0.014572 -0.008799 -0.052268 ----------------------------------------------------------------------------------- total drift: -0.009656 0.002070 -0.002359 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.1357574498 eV energy without entropy= -504.1144550139 energy(sigma->0) = -504.12510623 d Force = 0.8269576E-02[-0.231E-03, 0.168E-01] d Energy = 0.8227988E-02 0.416E-04 d Force = 0.1216493E+02[ 0.122E+02, 0.121E+02] d Ewald = 0.1216484E+02 0.935E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1470402E-01 (-0.6904099E+00) number of electron 320.0000004 magnetization augmentation part 24.2974374 magnetization free energy = -0.498985582535E+03 energy without entropy= -0.498965276935E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1454545E-01 (-0.1494365E-01) number of electron 320.0000004 magnetization augmentation part 24.2759444 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8768 0.8768 free energy = -0.499000127980E+03 energy without entropy= -0.498978994667E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.5077975E-02 (-0.6309781E-02) number of electron 320.0000004 magnetization augmentation part 24.3174693 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7204 1.1260 0.3147 free energy = -0.499005205956E+03 energy without entropy= -0.498989323448E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.7986086E-02 (-0.1580551E-02) number of electron 320.0000004 magnetization augmentation part 24.2905619 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0497 1.9045 0.9554 0.2891 free energy = -0.498997219870E+03 energy without entropy= -0.498975993824E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1912450E-04 (-0.2881993E-03) number of electron 320.0000004 magnetization augmentation part 24.2931341 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9976 2.0877 0.9547 0.6637 0.2844 free energy = -0.498997200745E+03 energy without entropy= -0.498976206283E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.3489081E-03 (-0.5935468E-03) number of electron 320.0000004 magnetization augmentation part 24.2972969 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9278 2.1744 0.9997 0.9997 0.2903 0.1749 free energy = -0.498997549654E+03 energy without entropy= -0.498977207518E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.3884975E-03 (-0.1813109E-03) number of electron 320.0000004 magnetization augmentation part 24.2917521 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9758 2.3191 1.1597 1.1597 0.7625 0.2881 0.1654 free energy = -0.498997161156E+03 energy without entropy= -0.498976022720E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.7229697E-05 (-0.1649746E-04) number of electron 320.0000004 magnetization augmentation part 24.2917521 magnetization free energy = -0.498997168386E+03 energy without entropy= -0.498976148420E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5013 2 -41.5014 3 -44.4223 4 -44.4223 5 -99.8470 6 -96.0946 7 -99.8470 8 -96.0938 9 -79.5775 10 -75.8021 11 -79.5774 12 -75.8049 13 -79.7975 14 -75.4651 15 -79.7975 16 -75.4614 17 -79.1719 18 -76.2329 19 -79.1719 20 -76.2331 21 -79.6165 22 -76.0218 23 -79.6166 24 -76.0188 25 -78.4601 26 -77.0202 27 -78.4599 28 -77.0203 29 -78.6803 30 -76.5667 31 -78.6803 32 -76.5665 33 -77.3291 34 -77.4612 35 -77.3295 36 -77.4608 37 -80.5290 38 -80.8590 39 -80.5290 40 -80.8590 41 -80.2676 42 -80.8774 43 -80.2676 44 -80.8774 45 -81.7454 46 -79.8580 47 -81.7454 48 -79.8580 49 -42.3961 50 -39.7381 51 -42.3960 52 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0.386E+01 -.173E-03 0.104E-03 0.189E-02 ----------------------------------------------------------------------------------------------- -.403E+00 0.757E+02 0.683E+02 0.917E-12 -.341E-12 0.215E-12 0.383E+00 -.757E+02 -.686E+02 0.115E-01 -.107E-01 0.243E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09593 -0.10865 15.10948 0.028417 0.038898 0.000939 3.50931 4.84164 15.10948 0.028417 0.038898 0.000939 6.79054 9.11892 21.19962 -0.046191 0.103746 -0.068638 3.18530 4.16863 21.19962 -0.046191 0.103746 -0.068638 3.14819 8.05966 18.85522 0.028922 0.045998 -0.050122 3.86945 1.70452 12.54690 -0.003218 0.118210 -0.025787 6.75342 3.10937 18.85522 0.028922 0.045998 -0.050122 0.26422 6.65482 12.54690 -0.003218 0.118210 -0.025787 0.79337 2.30036 18.77062 0.079251 -0.065198 -0.131550 6.42497 7.68968 12.40478 0.072114 -0.067844 -0.056548 4.39861 7.25066 18.77062 0.079251 -0.065198 -0.131550 2.81974 2.73939 12.40478 0.072114 -0.067844 -0.056548 3.07835 8.63226 20.28280 0.032329 0.080878 0.058118 3.82962 0.67443 11.53650 -0.005766 -0.016171 0.012761 6.68359 3.68196 20.28280 0.032329 0.080878 0.058118 0.22438 5.62472 11.53650 -0.005766 -0.016171 0.012761 3.14986 9.15642 17.91091 -0.041398 0.050077 -0.069493 3.65801 1.04828 13.95559 -0.033871 -0.034550 -0.012124 6.75509 4.20613 17.91091 -0.041398 0.050077 -0.069493 0.05277 5.99858 13.95559 -0.033871 -0.034550 -0.012124 1.98278 7.13420 18.69821 -0.019175 0.057706 -0.015650 5.22137 2.37941 12.62824 -0.083615 -0.056086 0.022152 5.58802 2.18390 18.69821 -0.019175 0.057706 -0.015650 1.61614 7.32971 12.62824 -0.083615 -0.056086 0.022152 1.36822 0.76885 16.35786 0.036120 0.008812 -0.028513 5.37553 8.97700 14.35423 -0.084676 0.021611 -0.016194 4.97345 5.71914 16.35786 0.036120 0.008812 -0.028513 1.77029 4.02670 14.35423 -0.084676 0.021611 -0.016194 2.25542 4.89247 16.91597 -0.022019 -0.004264 0.039721 4.83479 4.81118 13.62785 0.052479 0.001643 -0.044539 5.86065 -0.05783 16.91597 -0.022019 -0.004264 0.039721 1.22955 9.76147 13.62785 0.052479 0.001643 -0.044539 0.57475 7.86184 15.74390 0.012556 -0.091629 -0.056425 6.65748 1.94823 14.70673 0.102398 0.021742 0.157590 4.17999 2.91155 15.74390 0.012556 -0.091629 -0.056425 3.05224 6.89853 14.70673 0.102398 0.021742 0.157590 1.13459 0.53137 20.62718 0.079364 0.019419 -0.036093 1.19307 8.07345 22.05124 0.024184 -0.067689 0.150731 4.73983 5.48167 20.62718 0.079364 0.019419 -0.036093 4.79831 3.12316 22.05124 0.024184 -0.067689 0.150731 1.63806 5.34995 20.59323 -0.131611 0.027413 0.067470 1.95350 2.68933 22.04303 0.016628 -0.018176 0.082655 5.24329 0.39965 20.59323 -0.131611 0.027413 0.067470 5.55874 7.63963 22.04303 0.016628 -0.018176 0.082655 3.16666 5.25748 23.06786 0.032822 -0.000307 -0.075887 3.26391 3.10135 19.53000 -0.028652 -0.049878 -0.081625 6.77190 0.30718 23.06786 0.032822 -0.000307 -0.075887 6.86914 8.05165 19.53000 -0.028652 -0.049878 -0.081625 1.14221 1.38626 17.07725 -0.007097 0.022343 0.037317 5.69529 8.45759 13.53253 -0.008123 -0.016094 -0.106658 4.74745 6.33655 17.07725 -0.007097 0.022343 0.037317 2.09005 3.50729 13.53253 -0.008123 -0.016094 -0.106658 2.07259 0.19438 16.71577 -0.017095 -0.022084 0.040608 4.71278 9.68855 14.06365 0.043058 -0.088985 0.041802 5.67782 5.14467 16.71577 -0.017095 -0.022084 0.040608 1.10755 4.73826 14.06365 0.043058 -0.088985 0.041802 1.40063 4.54300 16.59699 0.057758 -0.008245 -0.030204 5.70797 5.28360 13.70117 -0.008210 -0.028692 0.035855 5.00586 9.49330 16.59699 0.057758 -0.008245 -0.030204 2.10274 0.33330 13.70117 -0.008210 -0.028692 0.035855 2.05050 5.78257 17.26447 -0.045892 0.056202 0.002745 4.97414 4.01242 13.04400 0.000943 0.074740 0.086337 5.65573 0.83228 17.26447 -0.045892 0.056202 0.002745 1.36891 8.96271 13.04400 0.000943 0.074740 0.086337 1.54503 7.80634 15.56719 -0.058611 -0.045545 -0.021795 6.11804 2.07172 13.83391 -0.049205 -0.010736 -0.101636 5.15026 2.85605 15.56719 -0.058611 -0.045545 -0.021795 2.51280 7.02202 13.83391 -0.049205 -0.010736 -0.101636 0.24705 7.13957 15.09149 -0.020371 0.079117 0.114610 0.26043 2.48754 14.57823 -0.023982 -0.040443 -0.005443 3.85228 2.18927 15.09149 -0.020371 0.079117 0.114610 3.86566 7.43783 14.57823 -0.023982 -0.040443 -0.005443 0.97553 1.10177 19.80502 -0.081595 0.117408 -0.057881 0.97947 7.12860 22.14639 -0.017037 -0.144044 -0.088396 4.58076 6.05207 19.80502 -0.081595 0.117408 -0.057881 4.58470 2.17831 22.14639 -0.017037 -0.144044 -0.088396 1.92287 9.84831 20.40737 -0.009671 0.067732 -0.041633 1.96608 8.09663 21.41213 0.106922 0.052194 -0.020866 5.52810 4.89801 20.40737 -0.009671 0.067732 -0.041633 5.57132 3.14634 21.41213 0.106922 0.052194 -0.020866 0.81118 4.84094 20.37666 0.029808 -0.103036 0.128254 1.15374 2.88309 22.56050 -0.038299 0.007409 -0.027969 4.41641 -0.10936 20.37666 0.029808 -0.103036 0.128254 4.75898 7.83339 22.56050 -0.038299 0.007409 -0.027969 1.79242 5.98007 19.82056 -0.018632 0.006810 0.060524 1.70017 1.90108 21.47206 -0.004869 -0.010924 0.088377 5.39765 1.02977 19.82056 -0.018632 0.006810 0.060524 5.30541 6.85137 21.47206 -0.004869 -0.010924 0.088377 2.40168 5.24468 23.67237 0.047085 -0.011699 0.048826 2.48544 3.06509 18.93172 -0.032362 -0.036196 -0.079625 6.00691 0.29438 23.67237 0.047085 -0.011699 0.048826 6.09067 8.01539 18.93172 -0.032362 -0.036196 -0.079625 0.31628 -0.07083 23.55803 0.024605 -0.032972 0.140038 0.46749 7.77865 19.02310 0.033481 -0.008621 -0.066135 3.92151 4.87947 23.55803 0.024605 -0.032972 0.140038 4.07273 2.82836 19.02310 0.033481 -0.008621 -0.066135 ----------------------------------------------------------------------------------- total drift: -0.009148 -0.000346 -0.000015 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.1611218557 eV energy without entropy= -504.1401018901 energy(sigma->0) = -504.15061187 d Force = 0.2525223E-01[ 0.179E-01, 0.326E-01] d Energy = 0.2536441E-01-0.112E-03 d Force = 0.1690231E+02[ 0.170E+02, 0.168E+02] d Ewald = 0.1690229E+02 0.262E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.025364 1 .order -0.025252 -0.032599 -0.017905 (g-gl).g = 0.910E-01 g.g = 0.922E-01 gl.gl = 0.123E+00 g(Force) = 0.922E-01 g(Stress)= 0.000E+00 ortho =-0.812E-03 gamma = 0.74116 trial = 0.35574 opt step = 0.78924 (harmonic = 0.78924) maximal distance =0.01841386 next E = -504.171919 (d E = -0.03616) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5100971E-02 (-0.1025045E+01) number of electron 320.0000000 magnetization augmentation part 24.2970923 magnetization free energy = -0.498992060185E+03 energy without entropy= -0.498971803787E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2066993E-01 (-0.2208965E-01) number of electron 320.0000000 magnetization augmentation part 24.2764921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9262 0.9262 free energy = -0.499012730115E+03 energy without entropy= -0.498991563349E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.6956185E-02 (-0.7562487E-02) number of electron 319.9999999 magnetization augmentation part 24.3231176 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7460 1.1438 0.3482 free energy = -0.499019686300E+03 energy without entropy= -0.499005070769E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.9891798E-02 (-0.8825681E-03) number of electron 320.0000000 magnetization augmentation part 24.2860363 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7645 1.2526 0.7048 0.3361 free energy = -0.499009794501E+03 energy without entropy= -0.498988565195E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.3411037E-02 (-0.4136278E-02) number of electron 320.0000000 magnetization augmentation part 24.3005071 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8616 1.9873 0.9611 0.2839 0.2143 free energy = -0.499013205539E+03 energy without entropy= -0.498994706161E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.3532239E-02 (-0.4129774E-03) number of electron 320.0000000 magnetization augmentation part 24.2977491 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9273 2.2035 0.9515 0.9515 0.2650 0.2650 free energy = -0.499009673300E+03 energy without entropy= -0.498989528253E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.3490802E-03 (-0.5389163E-03) number of electron 320.0000000 magnetization augmentation part 24.2899549 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9571 2.2857 1.1115 1.1115 0.7033 0.2654 0.2654 free energy = -0.499009324219E+03 energy without entropy= -0.498988121319E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.6058484E-04 (-0.2801090E-04) number of electron 320.0000000 magnetization augmentation part 24.2899549 magnetization free energy = -0.499009263635E+03 energy without entropy= -0.498988427897E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4993 2 -41.4992 3 -44.4505 4 -44.4505 5 -99.8483 6 -96.0794 7 -99.8482 8 -96.0810 9 -79.5686 10 -75.7908 11 -79.5686 12 -75.7878 13 -79.8139 14 -75.4903 15 -79.8139 16 -75.4935 17 -79.1879 18 -76.2055 19 -79.1878 20 -76.2053 21 -79.6150 22 -75.9790 23 -79.6149 24 -75.9825 25 -78.4477 26 -77.0022 27 -78.4478 28 -77.0020 29 -78.6782 30 -76.5652 31 -78.6781 32 -76.5657 33 -77.3293 34 -77.4432 35 -77.3290 36 -77.4435 37 -80.5500 38 -80.8266 39 -80.5500 40 -80.8266 41 -80.3124 42 -80.8823 43 -80.3124 44 -80.8823 45 -81.7454 46 -79.8567 47 -81.7454 48 -79.8568 49 -42.3817 50 -39.7359 51 -42.3818 52 -39.7359 53 -42.2012 54 -39.9423 55 -42.2013 56 -39.9423 57 -42.3913 58 -39.9179 59 -42.3914 60 -39.9178 61 -42.4624 62 -39.7833 63 -42.4624 64 -39.7834 65 -41.1084 66 -39.8727 67 -41.1079 68 -39.8729 69 -40.0881 70 -41.1483 71 -40.0876 72 -41.1487 73 -43.4275 74 -44.7442 75 -43.4275 76 -44.7442 77 -43.7728 78 -43.8291 79 -43.7728 80 -43.8291 81 -43.6665 82 -44.9363 83 -43.6665 84 -44.9363 85 -43.3340 86 -43.8154 87 -43.3340 88 -43.8154 89 -45.5576 90 -43.3196 91 -45.5576 92 -43.3197 93 -45.4290 94 -43.0962 95 -45.4290 96 -43.0962 E-fermi : -1.9357 XC(G=0): -4.3634 alpha+bet : -3.1374 Fermi energy: -1.9356635286 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3196 2.00000 2 -28.3036 2.00000 3 -26.4162 2.00000 4 -26.4073 2.00000 5 -25.6819 2.00000 6 -25.6072 2.00000 7 -25.5672 2.00000 8 -25.4553 2.00000 9 -25.1340 2.00000 10 -25.0578 2.00000 11 -24.9331 2.00000 12 -24.9217 2.00000 13 -24.5405 2.00000 14 -24.5251 2.00000 15 -24.5024 2.00000 16 -24.4840 2.00000 17 -24.1530 2.00000 18 -24.1414 2.00000 19 -24.1082 2.00000 20 -24.0779 2.00000 21 -23.9797 2.00000 22 -23.8974 2.00000 23 -23.4145 2.00000 24 -23.3936 2.00000 25 -23.1846 2.00000 26 -23.1746 2.00000 27 -22.1424 2.00000 28 -22.1205 2.00000 29 -21.8390 2.00000 30 -21.8294 2.00000 31 -21.5604 2.00000 32 -21.4673 2.00000 33 -21.2580 2.00000 34 -21.1776 2.00000 35 -20.4468 2.00000 36 -20.4390 2.00000 37 -20.3091 2.00000 38 -20.2636 2.00000 39 -20.1924 2.00000 40 -20.0791 2.00000 41 -14.6613 2.00000 42 -14.2783 2.00000 43 -14.2737 2.00000 44 -14.2545 2.00000 45 -13.7317 2.00000 46 -13.4679 2.00000 47 -13.3748 2.00000 48 -13.2644 2.00000 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-3.8394 2.00000 151 -3.7507 2.00000 152 -3.7479 2.00000 153 -3.4498 2.00000 154 -3.4039 2.00000 155 -2.5070 2.00000 156 -2.4213 2.00000 157 -2.2958 2.00000 158 -2.2076 2.00000 159 -2.0024 1.94094 160 -1.9713 1.68653 161 -1.9622 1.54748 162 -0.8669 0.00000 163 -0.0329 0.00000 164 0.0106 0.00000 165 0.6442 0.00000 166 0.9693 0.00000 167 1.2463 0.00000 168 1.4696 0.00000 169 1.5860 0.00000 170 1.6954 0.00000 171 1.9433 0.00000 172 2.0482 0.00000 173 2.2409 0.00000 174 2.4187 0.00000 175 2.4780 0.00000 176 2.7052 0.00000 177 2.7150 0.00000 178 2.8365 0.00000 179 3.0192 0.00000 180 3.0732 0.00000 181 3.0826 0.00000 182 3.1197 0.00000 183 3.1493 0.00000 184 3.2721 0.00000 185 3.3984 0.00000 186 3.4271 0.00000 187 3.6215 0.00000 188 3.6495 0.00000 189 3.7302 0.00000 190 3.7941 0.00000 191 3.8331 0.00000 192 3.9782 0.00000 193 3.9974 0.00000 194 4.0416 0.00000 195 4.1942 0.00000 196 4.1981 0.00000 197 4.2488 0.00000 198 4.2609 0.00000 199 4.4036 0.00000 200 4.4773 0.00000 201 4.5429 0.00000 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1289678 Edisp (eV): -5.16270 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78167.84661 78152.23814-84709.88321 -162.90576 599.24630 -2.56872 Hartree 82927.18961 83145.13619-77187.74575 -67.76518 290.72580 29.32801 E(xc) -1469.75920 -1471.08170 -1472.61816 -0.67497 1.59270 -0.27146 Local ************************157574.50542 209.83742 -815.84474 -39.26767 n-local -844.17904 -839.36437 -852.32009 -0.85841 3.14090 0.85343 augment 204.84673 213.66853 217.49606 1.25457 -4.90575 0.90475 Kinetic 6036.93332 6150.95856 6223.21426 20.28674 -73.86297 12.46792 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.66006 -6.64778 -5.65492 0.06495 0.07765 -0.04497 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0.834E-02 -.646E+02 0.262E+02 -.228E+03 0.711E+02 -.295E+02 0.232E+03 -.652E+01 0.325E+01 -.399E+01 -.159E-02 0.852E-03 0.102E-03 -.311E+02 0.162E+02 -.163E+02 0.374E+02 -.183E+02 0.124E+02 -.624E+01 0.209E+01 0.385E+01 -.150E-03 0.799E-05 0.792E-02 -.646E+02 0.262E+02 -.228E+03 0.711E+02 -.295E+02 0.232E+03 -.652E+01 0.325E+01 -.399E+01 -.158E-02 0.829E-03 0.103E-03 -.311E+02 0.162E+02 -.163E+02 0.374E+02 -.183E+02 0.124E+02 -.624E+01 0.209E+01 0.385E+01 -.155E-03 -.168E-03 0.730E-02 ----------------------------------------------------------------------------------------------- 0.607E+00 0.762E+02 0.642E+02 -.497E-13 -.746E-12 -.461E-11 -.608E+00 -.762E+02 -.660E+02 -.403E-03 -.647E-02 0.178E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09479 -0.10802 15.10713 0.029168 0.041097 -0.006416 3.51044 4.84227 15.10713 0.029168 0.041097 -0.006416 6.79072 9.11781 21.20075 -0.016966 0.082726 -0.089074 3.18548 4.16751 21.20075 -0.016966 0.082726 -0.089074 3.14853 8.06302 18.85729 0.076858 -0.110663 0.030554 3.86743 1.69914 12.54305 0.106750 0.396266 0.284255 6.75377 3.11272 18.85729 0.076858 -0.110663 0.030554 0.26220 6.64943 12.54305 0.106750 0.396266 0.284255 0.79312 2.30167 18.76501 0.029382 -0.026906 -0.077435 6.42388 7.68631 12.40310 0.094306 -0.099407 -0.079208 4.39836 7.25196 18.76501 0.029382 -0.026906 -0.077435 2.81865 2.73601 12.40310 0.094306 -0.099407 -0.079208 3.07862 8.63010 20.28953 0.070518 0.046145 0.000639 3.82939 0.67005 11.53974 -0.021188 -0.204275 -0.195166 6.68386 3.67981 20.28953 0.070518 0.046145 0.000639 0.22415 5.62034 11.53974 -0.021188 -0.204275 -0.195166 3.14988 9.16117 17.92103 -0.028348 0.251646 -0.203439 3.65763 1.04587 13.95630 -0.029885 -0.045931 -0.045504 6.75511 4.21087 17.92103 -0.028348 0.251646 -0.203439 0.05240 5.99617 13.95630 -0.029885 -0.045931 -0.045504 1.98277 7.14192 18.69298 -0.063789 -0.025724 0.057172 5.22138 2.37634 12.62851 -0.174689 -0.099782 -0.008137 5.58801 2.19162 18.69298 -0.063789 -0.025724 0.057172 1.61614 7.32663 12.62851 -0.174689 -0.099782 -0.008137 1.37174 0.77173 16.35654 0.063454 -0.032582 -0.002739 5.37456 8.97018 14.35582 -0.189686 0.183107 -0.046533 4.97697 5.72203 16.35654 0.063454 -0.032582 -0.002739 1.76933 4.01988 14.35582 -0.189686 0.183107 -0.046533 2.25548 4.89577 16.91340 -0.101091 -0.082097 0.002636 4.83779 4.81229 13.62563 -0.052552 0.067714 0.037201 5.86071 -0.05452 16.91340 -0.101091 -0.082097 0.002636 1.23255 9.76259 13.62563 -0.052552 0.067714 0.037201 0.57366 7.86333 15.74271 -0.035361 -0.089010 -0.025281 6.65793 1.94648 14.70541 0.052259 -0.007632 0.200462 4.17890 2.91303 15.74271 -0.035361 -0.089010 -0.025281 3.05270 6.89677 14.70541 0.052259 -0.007632 0.200462 1.13654 0.53564 20.62496 0.015145 -0.005199 0.085663 1.19756 8.07139 22.04124 0.080663 0.007269 0.081540 4.74177 5.48594 20.62496 0.015145 -0.005199 0.085663 4.80280 3.12109 22.04124 0.080663 0.007269 0.081540 1.63653 5.35023 20.60186 -0.111945 0.059652 0.015021 1.95387 2.69015 22.04971 -0.006687 -0.053372 0.052528 5.24177 0.39994 20.60186 -0.111945 0.059652 0.015021 5.55910 7.64045 22.04971 -0.006687 -0.053372 0.052528 3.17148 5.26063 23.07175 -0.014358 -0.031584 -0.000486 3.26219 3.09717 19.52514 -0.018836 -0.006100 0.013370 6.77671 0.31033 23.07175 -0.014358 -0.031584 -0.000486 6.86743 8.04746 19.52514 -0.018836 -0.006100 0.013370 1.14022 1.38608 17.07693 -0.016742 0.031945 0.031383 5.69648 8.45922 13.53113 -0.008340 -0.055279 -0.116522 4.74546 6.33638 17.07693 -0.016742 0.031945 0.031383 2.09124 3.50893 13.53113 -0.008340 -0.055279 -0.116522 2.06818 0.19178 16.72360 -0.038214 0.000748 0.012682 4.70889 9.68700 14.06530 0.138589 -0.183461 0.089961 5.67341 5.14208 16.72360 -0.038214 0.000748 0.012682 1.10365 4.73671 14.06530 0.138589 -0.183461 0.089961 1.40213 4.54196 16.58902 0.142371 0.029484 0.001777 5.71014 5.28207 13.70285 0.062332 0.009759 0.040346 5.00736 9.49226 16.58902 0.142371 0.029484 0.001777 2.10490 0.33178 13.70285 0.062332 0.009759 0.040346 2.04523 5.78301 17.26374 -0.050462 0.091471 0.007631 4.97454 4.01804 13.04183 0.019842 -0.040489 0.007141 5.65046 0.83271 17.26374 -0.050462 0.091471 0.007631 1.36931 8.96833 13.04183 0.019842 -0.040489 0.007141 1.54342 7.80369 15.57179 -0.016246 -0.047918 -0.044155 6.11330 2.07290 13.83681 -0.058050 -0.017645 -0.137416 5.14865 2.85339 15.57179 -0.016246 -0.047918 -0.044155 2.50807 7.02320 13.83681 -0.058050 -0.017645 -0.137416 0.24409 7.13933 15.09355 -0.011112 0.078486 0.094730 0.25781 2.48755 14.57583 0.034835 -0.008067 -0.015832 3.84933 2.18903 15.09355 -0.011112 0.078486 0.094730 3.86305 7.43785 14.57583 0.034835 -0.008067 -0.015832 0.97787 1.10545 19.80590 -0.083060 0.161377 -0.144248 0.98451 7.12746 22.13125 -0.029596 -0.216048 -0.077527 4.58311 6.05574 19.80590 -0.083060 0.161377 -0.144248 4.58974 2.17716 22.13125 -0.029596 -0.216048 -0.077527 1.92353 9.85312 20.41019 0.042080 0.041633 -0.071392 1.96910 8.09841 21.39381 0.039268 0.052523 0.062929 5.52877 4.90283 20.41019 0.042080 0.041633 -0.071392 5.57434 3.14812 21.39381 0.039268 0.052523 0.062929 0.81386 4.83601 20.38135 0.010724 -0.097301 0.132317 1.15125 2.88608 22.56241 -0.027469 0.009252 -0.031655 4.41910 -0.11429 20.38135 0.010724 -0.097301 0.132317 4.75649 7.83638 22.56241 -0.027469 0.009252 -0.031655 1.79022 5.98057 19.82919 -0.024070 -0.008562 0.065184 1.69997 1.90043 21.47869 0.011061 0.024974 0.104520 5.39546 1.03027 19.82919 -0.024070 -0.008562 0.065184 5.30521 6.85072 21.47869 0.011061 0.024974 0.104520 2.40416 5.24903 23.67633 0.100881 -0.003081 -0.017653 2.48676 3.06455 18.92453 -0.070503 -0.038693 -0.105968 6.00939 0.29873 23.67633 0.100881 -0.003081 -0.017653 6.09200 8.01484 18.92453 -0.070503 -0.038693 -0.105968 0.31481 -0.07688 23.56536 0.022704 -0.022284 0.112883 0.46717 7.77642 19.02050 0.056054 -0.008180 -0.082739 3.92005 4.87342 23.56536 0.022704 -0.022284 0.112883 4.07240 2.82612 19.02050 0.056054 -0.008180 -0.082739 ----------------------------------------------------------------------------------- total drift: -0.001143 0.000726 0.008896 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.1719620216 eV energy without entropy= -504.1511262837 energy(sigma->0) = -504.16154415 d Force = 0.1079484E-01[-0.229E-03, 0.218E-01] d Energy = 0.1084017E-01-0.453E-04 d Force = 0.2078408E+02[ 0.209E+02, 0.207E+02] d Ewald = 0.2078405E+02 0.353E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1245470E-01 (-0.5904936E+00) number of electron 320.0000005 magnetization augmentation part 24.2781186 magnetization free energy = -0.499021778922E+03 energy without entropy= -0.499000335603E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1329240E-01 (-0.1301251E-01) number of electron 320.0000004 magnetization augmentation part 24.3135303 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8121 0.8121 free energy = -0.499035071319E+03 energy without entropy= -0.499018764017E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.4332539E-02 (-0.1466324E-02) number of electron 320.0000005 magnetization augmentation part 24.2642451 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7309 1.0865 0.3754 free energy = -0.499039403858E+03 energy without entropy= -0.499018400948E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3972010E-02 (-0.2366457E-02) number of electron 320.0000005 magnetization augmentation part 24.2722074 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5525 1.1171 0.3324 0.2080 free energy = -0.499035431848E+03 energy without entropy= -0.499015572019E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2571939E-02 (-0.2510885E-02) number of electron 320.0000005 magnetization augmentation part 24.2755482 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7643 1.5852 0.8470 0.4990 0.1261 free energy = -0.499032859909E+03 energy without entropy= -0.499011626389E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.9615385E-03 (-0.3984980E-03) number of electron 320.0000004 magnetization augmentation part 24.3122189 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8354 2.1607 0.9450 0.4727 0.4727 0.1258 free energy = -0.499033821448E+03 energy without entropy= -0.499017658635E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.2018765E-02 (-0.1219834E-03) number of electron 320.0000005 magnetization augmentation part 24.2790646 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8276 2.1858 0.8910 0.8910 0.4360 0.4360 0.1258 free energy = -0.499031802682E+03 energy without entropy= -0.499010290399E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.2197321E-03 (-0.2746277E-04) number of electron 320.0000005 magnetization augmentation part 24.2832862 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8906 2.2747 1.1422 1.1422 0.6736 0.4380 0.4380 0.1258 free energy = -0.499031582950E+03 energy without entropy= -0.499010265283E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) : 0.6693483E-04 (-0.2337784E-05) number of electron 320.0000005 magnetization augmentation part 24.2832862 magnetization free energy = -0.499031516015E+03 energy without entropy= -0.499010602009E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5121 2 -41.5121 3 -44.4740 4 -44.4740 5 -99.8664 6 -96.0791 7 -99.8664 8 -96.0788 9 -79.6020 10 -75.8105 11 -79.6020 12 -75.8106 13 -79.8379 14 -75.4512 15 -79.8379 16 -75.4512 17 -79.1825 18 -76.1900 19 -79.1825 20 -76.1900 21 -79.6327 22 -76.0028 23 -79.6327 24 -76.0028 25 -78.4454 26 -77.0101 27 -78.4455 28 -77.0102 29 -78.6845 30 -76.5765 31 -78.6845 32 -76.5765 33 -77.3476 34 -77.4421 35 -77.3475 36 -77.4421 37 -80.5602 38 -80.7944 39 -80.5602 40 -80.7944 41 -80.3519 42 -80.8829 43 -80.3519 44 -80.8829 45 -81.7375 46 -79.8591 47 -81.7375 48 -79.8591 49 -42.3680 50 -39.7288 51 -42.3680 52 -39.7286 53 -42.2009 54 -39.9636 55 -42.2009 56 -39.9637 57 -42.4142 58 -39.9197 59 -42.4142 60 -39.9197 61 -42.4546 62 -39.8169 63 -42.4545 64 -39.8169 65 -41.1310 66 -39.8438 67 -41.1309 68 -39.8440 69 -40.1242 70 -41.1547 71 -40.1241 72 -41.1548 73 -43.4243 74 -44.6969 75 -43.4243 76 -44.6969 77 -43.8029 78 -43.7723 79 -43.8029 80 -43.7723 81 -43.7019 82 -44.9340 83 -43.7019 84 -44.9340 85 -43.3847 86 -43.8204 87 -43.3846 88 -43.8204 89 -45.5465 90 -43.3187 91 -45.5465 92 -43.3188 93 -45.4027 94 -43.0890 95 -45.4027 96 -43.0890 E-fermi : -1.9274 XC(G=0): -4.3681 alpha+bet : -3.1374 Fermi energy: -1.9273573103 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3231 2.00000 2 -28.3069 2.00000 3 -26.4030 2.00000 4 -26.3942 2.00000 5 -25.6724 2.00000 6 -25.6100 2.00000 7 -25.5312 2.00000 8 -25.4280 2.00000 9 -25.1441 2.00000 10 -25.0619 2.00000 11 -24.9575 2.00000 12 -24.9544 2.00000 13 -24.5377 2.00000 14 -24.5266 2.00000 15 -24.5026 2.00000 16 -24.4841 2.00000 17 -24.1415 2.00000 18 -24.1406 2.00000 19 -24.1336 2.00000 20 -24.1059 2.00000 21 -23.9832 2.00000 22 -23.9126 2.00000 23 -23.4199 2.00000 24 -23.3990 2.00000 25 -23.1815 2.00000 26 -23.1712 2.00000 27 -22.1493 2.00000 28 -22.1285 2.00000 29 -21.8487 2.00000 30 -21.8398 2.00000 31 -21.5674 2.00000 32 -21.4729 2.00000 33 -21.2750 2.00000 34 -21.1929 2.00000 35 -20.4173 2.00000 36 -20.3960 2.00000 37 -20.3449 2.00000 38 -20.3079 2.00000 39 -20.1742 2.00000 40 -20.0786 2.00000 41 -14.6762 2.00000 42 -14.2957 2.00000 43 -14.2409 2.00000 44 -14.2216 2.00000 45 -13.7352 2.00000 46 -13.4676 2.00000 47 -13.3658 2.00000 48 -13.2619 2.00000 49 -13.1456 2.00000 50 -12.9255 2.00000 51 -12.8970 2.00000 52 -12.6851 2.00000 53 -12.5780 2.00000 54 -12.5393 2.00000 55 -11.8131 2.00000 56 -11.6629 2.00000 57 -11.6129 2.00000 58 -11.4442 2.00000 59 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-1.9634 1.69232 161 -1.9545 1.55771 162 -0.8592 0.00000 163 -0.0207 0.00000 164 0.0017 0.00000 165 0.6478 0.00000 166 0.9658 0.00000 167 1.2529 0.00000 168 1.4740 0.00000 169 1.5950 0.00000 170 1.6943 0.00000 171 1.9386 0.00000 172 2.0304 0.00000 173 2.2351 0.00000 174 2.4101 0.00000 175 2.4722 0.00000 176 2.7005 0.00000 177 2.7135 0.00000 178 2.8297 0.00000 179 2.9965 0.00000 180 3.0470 0.00000 181 3.0624 0.00000 182 3.1000 0.00000 183 3.1318 0.00000 184 3.2645 0.00000 185 3.3798 0.00000 186 3.4194 0.00000 187 3.5972 0.00000 188 3.6346 0.00000 189 3.7140 0.00000 190 3.7754 0.00000 191 3.8286 0.00000 192 3.9595 0.00000 193 3.9886 0.00000 194 4.0298 0.00000 195 4.1788 0.00000 196 4.1934 0.00000 197 4.2480 0.00000 198 4.2548 0.00000 199 4.3771 0.00000 200 4.4604 0.00000 201 4.5326 0.00000 202 4.7685 0.00000 203 4.8008 0.00000 204 4.8521 0.00000 205 4.8583 0.00000 206 4.9175 0.00000 207 5.1410 0.00000 208 5.1451 0.00000 209 5.2669 0.00000 210 5.2986 0.00000 211 5.3713 0.00000 212 5.3831 0.00000 213 5.4189 0.00000 214 5.5076 0.00000 215 5.6281 0.00000 216 5.6525 0.00000 217 5.6597 0.00000 218 5.6725 0.00000 219 5.7540 0.00000 220 5.7578 0.00000 221 5.8211 0.00000 222 5.8251 0.00000 223 5.8645 0.00000 224 5.8829 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3170 2.00000 2 -28.3089 2.00000 3 -26.4006 2.00000 4 -26.3962 2.00000 5 -25.6627 2.00000 6 -25.6352 2.00000 7 -25.4955 2.00000 8 -25.4478 2.00000 9 -25.1247 2.00000 10 -25.0804 2.00000 11 -24.9758 2.00000 12 -24.9736 2.00000 13 -24.5739 2.00000 14 -24.5674 2.00000 15 -24.4973 2.00000 16 -24.4881 2.00000 17 -24.1806 2.00000 18 -24.1717 2.00000 19 -24.0537 2.00000 20 -24.0362 2.00000 21 -23.9466 2.00000 22 -23.8979 2.00000 23 -23.4190 2.00000 24 -23.4086 2.00000 25 -23.1766 2.00000 26 -23.1711 2.00000 27 -22.1423 2.00000 28 -22.1312 2.00000 29 -21.8676 2.00000 30 -21.8614 2.00000 31 -21.5277 2.00000 32 -21.4782 2.00000 33 -21.2512 2.00000 34 -21.2139 2.00000 35 -20.4024 2.00000 36 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0.705E+02 -.300E+02 0.232E+03 -.644E+01 0.328E+01 -.400E+01 -.126E-02 0.674E-03 -.764E-03 -.309E+02 0.160E+02 -.164E+02 0.372E+02 -.180E+02 0.125E+02 -.622E+01 0.207E+01 0.383E+01 -.305E-04 -.184E-03 0.388E-02 ----------------------------------------------------------------------------------------------- 0.186E+01 0.781E+02 0.658E+02 0.512E-12 -.156E-12 0.211E-11 -.185E+01 -.781E+02 -.669E+02 -.130E-01 0.513E-02 0.109E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09360 -0.10705 15.10534 0.021907 0.041138 -0.002027 3.51163 4.84325 15.10534 0.021907 0.041138 -0.002027 6.79063 9.11803 21.20046 0.011640 0.058762 -0.082682 3.18540 4.16773 21.20046 0.011640 0.058762 -0.082682 3.14974 8.06408 18.85918 0.030644 0.036211 -0.074921 3.86729 1.70016 12.54379 0.079026 -0.017418 0.119441 6.75498 3.11379 18.85918 0.030644 0.036211 -0.074921 0.26206 6.65045 12.54379 0.079026 -0.017418 0.119441 0.79331 2.30228 18.75995 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0.118973 4.75432 7.83868 22.56342 -0.027490 0.013735 -0.025396 1.78832 5.98083 19.83631 -0.038286 -0.009823 0.047450 1.69997 1.90026 21.48483 0.015252 0.018382 0.093950 5.39356 1.03053 19.83631 -0.038286 -0.009823 0.047450 5.30520 6.85056 21.48483 0.015252 0.018382 0.093950 2.40723 5.25216 23.67900 0.083949 0.005277 -0.029340 2.48685 3.06367 18.91795 -0.043628 -0.035310 -0.082670 6.01246 0.30187 23.67900 0.083949 0.005277 -0.029340 6.09208 8.01396 18.91795 -0.043628 -0.035310 -0.082670 0.31402 -0.08157 23.57212 -0.011437 0.004661 0.061637 0.46763 7.77468 19.01756 0.030575 0.007302 -0.063430 3.91926 4.86872 23.57212 -0.011437 0.004661 0.061637 4.07287 2.82439 19.01756 0.030575 0.007302 -0.063430 ----------------------------------------------------------------------------------- total drift: 0.003710 -0.003198 0.028792 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.1930785379 eV energy without entropy= -504.1721645313 energy(sigma->0) = -504.18262153 d Force = 0.2107487E-01[ 0.135E-01, 0.286E-01] d Energy = 0.2111652E-01-0.416E-04 d Force = 0.2375194E+02[ 0.238E+02, 0.237E+02] d Ewald = 0.2375198E+02-0.461E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.021117 1 .order -0.021075 -0.028615 -0.013535 (g-gl).g = 0.113E+00 g.g = 0.111E+00 gl.gl = 0.922E-01 g(Force) = 0.111E+00 g(Stress)= 0.000E+00 ortho =-0.529E-03 gamma = 1.22177 trial = 0.25899 opt step = 0.49144 (harmonic = 0.49144) maximal distance =0.01350394 next E = -504.199111 (d E = -0.02715) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8197152E-03 (-0.4755566E+00) number of electron 320.0000008 magnetization augmentation part 24.2754893 magnetization free energy = -0.499030763235E+03 energy without entropy= -0.499009491715E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.9532030E-02 (-0.1037930E-01) number of electron 320.0000008 magnetization augmentation part 24.2944374 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9455 0.9455 free energy = -0.499040295265E+03 energy without entropy= -0.499021116449E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.2913905E-02 (-0.6942288E-03) number of electron 320.0000008 magnetization augmentation part 24.2605446 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7568 1.1041 0.4096 free energy = -0.499043209170E+03 energy without entropy= -0.499022024044E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.4274720E-02 (-0.8290898E-03) number of electron 320.0000008 magnetization augmentation part 24.2765889 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7570 1.2256 0.5744 0.4709 free energy = -0.499038934450E+03 energy without entropy= -0.499017615847E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1938418E-02 (-0.2147401E-02) number of electron 320.0000008 magnetization augmentation part 24.2825139 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8610 1.9311 0.9394 0.4200 0.1534 free energy = -0.499040872868E+03 energy without entropy= -0.499021353739E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1171173E-02 (-0.6503106E-03) number of electron 320.0000008 magnetization augmentation part 24.2974318 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8408 2.1490 0.9382 0.4806 0.4806 0.1557 free energy = -0.499039701695E+03 energy without entropy= -0.499021459241E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.9313019E-03 (-0.7386236E-04) number of electron 320.0000008 magnetization augmentation part 24.2754518 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8466 2.1595 0.9548 0.9548 0.4279 0.4279 0.1550 free energy = -0.499038770393E+03 energy without entropy= -0.499017349099E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1071838E-03 (-0.1578117E-04) number of electron 320.0000008 magnetization augmentation part 24.2798052 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8970 2.2808 1.1547 1.1547 0.6856 0.4243 0.4243 0.1550 free energy = -0.499038663209E+03 energy without entropy= -0.499017529990E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.4970680E-05 (-0.1554094E-05) number of electron 320.0000008 magnetization augmentation part 24.2798052 magnetization free energy = -0.499038658239E+03 energy without entropy= -0.499017626514E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5267 2 -41.5268 3 -44.4951 4 -44.4951 5 -99.8837 6 -96.0768 7 -99.8837 8 -96.0772 9 -79.6329 10 -75.8304 11 -79.6329 12 -75.8299 13 -79.8618 14 -75.4144 15 -79.8618 16 -75.4149 17 -79.1789 18 -76.1773 19 -79.1789 20 -76.1773 21 -79.6497 22 -76.0237 23 -79.6497 24 -76.0242 25 -78.4454 26 -77.0198 27 -78.4454 28 -77.0198 29 -78.6923 30 -76.5884 31 -78.6923 32 -76.5885 33 -77.3674 34 -77.4437 35 -77.3675 36 -77.4436 37 -80.5702 38 -80.7658 39 -80.5702 40 -80.7658 41 -80.3886 42 -80.8852 43 -80.3886 44 -80.8852 45 -81.7314 46 -79.8621 47 -81.7314 48 -79.8621 49 -42.3581 50 -39.7241 51 -42.3581 52 -39.7242 53 -42.2025 54 -39.9871 55 -42.2025 56 -39.9872 57 -42.4372 58 -39.9242 59 -42.4372 60 -39.9241 61 -42.4499 62 -39.8493 63 -42.4499 64 -39.8492 65 -41.1545 66 -39.8206 67 -41.1546 68 -39.8205 69 -40.1598 70 -41.1642 71 -40.1599 72 -41.1641 73 -43.4218 74 -44.6548 75 -43.4218 76 -44.6548 77 -43.8307 78 -43.7222 79 -43.8307 80 -43.7222 81 -43.7342 82 -44.9328 83 -43.7342 84 -44.9327 85 -43.4308 86 -43.8255 87 -43.4309 88 -43.8255 89 -45.5374 90 -43.3185 91 -45.5374 92 -43.3185 93 -45.3788 94 -43.0835 95 -45.3788 96 -43.0835 E-fermi : -1.9195 XC(G=0): -4.3585 alpha+bet : -3.1374 Fermi energy: -1.9194717074 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3273 2.00000 2 -28.3111 2.00000 3 -26.3913 2.00000 4 -26.3826 2.00000 5 -25.6672 2.00000 6 -25.6138 2.00000 7 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-2.1692 2.00000 159 -1.9845 1.93433 160 -1.9558 1.69561 161 -1.9480 1.58033 162 -0.8526 0.00000 163 -0.0101 0.00000 164 -0.0070 0.00000 165 0.6509 0.00000 166 0.9633 0.00000 167 1.2583 0.00000 168 1.4779 0.00000 169 1.6036 0.00000 170 1.6934 0.00000 171 1.9422 0.00000 172 2.0125 0.00000 173 2.2281 0.00000 174 2.4010 0.00000 175 2.4681 0.00000 176 2.6978 0.00000 177 2.7115 0.00000 178 2.8228 0.00000 179 2.9813 0.00000 180 3.0225 0.00000 181 3.0412 0.00000 182 3.0982 0.00000 183 3.1157 0.00000 184 3.2615 0.00000 185 3.3618 0.00000 186 3.4116 0.00000 187 3.5807 0.00000 188 3.6270 0.00000 189 3.7060 0.00000 190 3.7707 0.00000 191 3.8251 0.00000 192 3.9408 0.00000 193 3.9805 0.00000 194 4.0201 0.00000 195 4.1612 0.00000 196 4.2061 0.00000 197 4.2487 0.00000 198 4.2590 0.00000 199 4.3787 0.00000 200 4.4506 0.00000 201 4.5327 0.00000 202 4.7677 0.00000 203 4.7969 0.00000 204 4.8455 0.00000 205 4.8512 0.00000 206 4.9125 0.00000 207 5.1423 0.00000 208 5.1636 0.00000 209 5.2744 0.00000 210 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-0.090987 0.108069 4.75238 7.84074 22.56432 -0.026501 0.017639 -0.019698 1.78661 5.98106 19.84270 -0.050916 -0.011336 0.032361 1.69996 1.90012 21.49035 0.019159 0.012867 0.085382 5.39185 1.03076 19.84270 -0.050916 -0.011336 0.032361 5.30519 6.85041 21.49035 0.019159 0.012867 0.085382 2.40998 5.25498 23.68140 0.068175 0.012980 -0.038831 2.48692 3.06288 18.91205 -0.019222 -0.032405 -0.060863 6.01522 0.30468 23.68140 0.068175 0.012980 -0.038831 6.09216 8.01317 18.91205 -0.019222 -0.032405 -0.060863 0.31332 -0.08578 23.57819 -0.042641 0.030189 0.015339 0.46805 7.77312 19.01493 0.007615 0.021091 -0.045571 3.91855 4.86451 23.57819 -0.042641 0.030189 0.015339 4.07329 2.82283 19.01493 0.007615 0.021091 -0.045571 ----------------------------------------------------------------------------------- total drift: 0.002922 -0.003304 -0.000209 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.1991142110 eV energy without entropy= -504.1780824861 energy(sigma->0) = -504.18859835 d Force = 0.6044347E-02[-0.594E-04, 0.121E-01] d Energy = 0.6035673E-02 0.867E-05 d Force = 0.2139369E+02[ 0.214E+02, 0.214E+02] d Ewald = 0.2139373E+02-0.384E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1134553E-01 (-0.4024749E+00) number of electron 320.0000012 magnetization augmentation part 24.2768604 magnetization free energy = -0.499050008737E+03 energy without entropy= -0.499029455913E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.8012684E-02 (-0.8665695E-02) number of electron 320.0000012 magnetization augmentation part 24.2647813 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8812 0.8812 free energy = -0.499058021421E+03 energy without entropy= -0.499036458305E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2207056E-02 (-0.3976463E-03) number of electron 320.0000012 magnetization augmentation part 24.3052476 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6431 1.0071 0.2792 free energy = -0.499060228477E+03 energy without entropy= -0.499045436861E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2961300E-02 (-0.2383869E-03) number of electron 320.0000012 magnetization augmentation part 24.2665755 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0212 1.8364 1.0232 0.2042 free energy = -0.499057267177E+03 energy without entropy= -0.499035755993E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.3815189E-03 (-0.1159384E-03) number of electron 320.0000012 magnetization augmentation part 24.2747749 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0752 2.1861 0.9554 0.9554 0.2038 free energy = -0.499056885658E+03 energy without entropy= -0.499035939336E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.3158373E-03 (-0.3344240E-03) number of electron 320.0000012 magnetization augmentation part 24.2752148 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9397 2.3142 1.0182 1.0182 0.2042 0.1437 free energy = -0.499057201495E+03 energy without entropy= -0.499036562752E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3074281E-03 (-0.2316811E-03) number of electron 320.0000012 magnetization augmentation part 24.2752692 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9747 2.4643 1.1219 1.1219 0.7977 0.2041 0.1381 free energy = -0.499056894067E+03 energy without entropy= -0.499036019215E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.1506178E-05 (-0.3709718E-05) number of electron 320.0000012 magnetization augmentation part 24.2752692 magnetization free energy = -0.499056895573E+03 energy without entropy= -0.499036012496E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5367 2 -41.5367 3 -44.5151 4 -44.5151 5 -99.9002 6 -96.0705 7 -99.9002 8 -96.0714 9 -79.6470 10 -75.7955 11 -79.6470 12 -75.7956 13 -79.8770 14 -75.4225 15 -79.8770 16 -75.4221 17 -79.2088 18 -76.1847 19 -79.2088 20 -76.1853 21 -79.6503 22 -76.0214 23 -79.6503 24 -76.0211 25 -78.4477 26 -77.0337 27 -78.4477 28 -77.0336 29 -78.7013 30 -76.5830 31 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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.2164366792 eV energy without entropy= -504.1955536013 energy(sigma->0) = -504.20599514 d Force = 0.1728541E-01[ 0.121E-01, 0.225E-01] d Energy = 0.1732247E-01-0.371E-04 d Force = 0.1930157E+02[ 0.193E+02, 0.193E+02] d Ewald = 0.1930160E+02-0.277E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.017322 1 .order -0.017285 -0.022503 -0.012068 (g-gl).g = 0.733E-01 g.g = 0.738E-01 gl.gl = 0.111E+00 g(Force) = 0.738E-01 g(Stress)= 0.000E+00 ortho =-0.255E-03 gamma = 0.65976 trial = 0.30548 opt step = 0.65880 (harmonic = 0.65880) maximal distance =0.01406222 next E = -504.223379 (d E = -0.02426) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1061413E-02 (-0.5383598E+00) number of electron 320.0000014 magnetization augmentation part 24.2688105 magnetization free energy = -0.499055832654E+03 energy without entropy= -0.499035270164E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1037734E-01 (-0.1161169E-01) number of electron 320.0000014 magnetization augmentation part 24.2608855 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9240 0.9240 free energy = -0.499066209990E+03 energy without entropy= -0.499044791006E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1402682E-02 (-0.3423938E-03) number of electron 320.0000014 magnetization augmentation part 24.2941299 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6811 0.9919 0.3704 free energy = -0.499067612672E+03 energy without entropy= -0.499051900849E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1664915E-02 (-0.2401171E-03) number of electron 320.0000014 magnetization augmentation part 24.2557841 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0320 1.8607 1.0272 0.2079 free energy = -0.499065947757E+03 energy without entropy= -0.499044401401E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.6881927E-03 (-0.2112953E-03) number of electron 320.0000014 magnetization augmentation part 24.2642155 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9158 1.9889 1.0128 0.2132 0.4483 free energy = -0.499065259565E+03 energy without entropy= -0.499044125459E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.3011781E-03 (-0.8191698E-03) number of electron 320.0000014 magnetization augmentation part 24.2658279 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9374 2.3290 1.0060 1.0060 0.2118 0.1340 free energy = -0.499065560743E+03 energy without entropy= -0.499044849029E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.4321471E-03 (-0.2464920E-03) number of electron 320.0000014 magnetization augmentation part 24.2693564 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9971 2.5305 1.1424 1.1424 0.8198 0.2128 0.1349 free energy = -0.499065128596E+03 energy without entropy= -0.499044479862E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) : 0.1256187E-05 (-0.5292645E-05) number of electron 320.0000014 magnetization augmentation part 24.2693564 magnetization free energy = -0.499065127339E+03 energy without entropy= -0.499044371657E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of 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-0.022909 0.016135 0.31064 -0.09270 23.59002 0.093143 -0.034626 0.071756 0.46907 7.77088 19.00855 -0.062055 0.052686 0.021662 3.91587 4.85760 23.59002 0.093143 -0.034626 0.071756 4.07431 2.82059 19.00855 -0.062055 0.052686 0.021662 ----------------------------------------------------------------------------------- total drift: 0.005933 -0.001546 -0.000138 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.2235333179 eV energy without entropy= -504.2027776353 energy(sigma->0) = -504.21315548 d Force = 0.7058513E-02[ 0.159E-03, 0.140E-01] d Energy = 0.7096639E-02-0.381E-04 d Force = 0.2238744E+02[ 0.224E+02, 0.224E+02] d Ewald = 0.2238749E+02-0.468E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1154867E-01 (-0.6286173E+00) number of electron 320.0000022 magnetization augmentation part 24.2629130 magnetization free energy = -0.499076677266E+03 energy without entropy= -0.499055731220E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1122554E-01 (-0.1275593E-01) number of electron 320.0000022 magnetization augmentation part 24.2733379 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9639 0.9639 free energy = -0.499087902810E+03 energy without entropy= -0.499068096886E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.9857914E-03 (-0.4578514E-03) number of electron 320.0000022 magnetization augmentation part 24.2480847 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7397 1.0505 0.4289 free energy = -0.499088888602E+03 energy without entropy= -0.499067434621E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1609576E-02 (-0.7707473E-03) number of electron 320.0000022 magnetization augmentation part 24.2741996 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8707 1.4602 0.9084 0.2436 free energy = -0.499087279026E+03 energy without entropy= -0.499067816561E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.1726380E-02 (-0.3213536E-02) number of electron 320.0000022 magnetization augmentation part 24.2682905 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8641 2.0310 0.9580 0.3002 0.1674 free energy = -0.499089005406E+03 energy without entropy= -0.499069823037E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.2266535E-02 (-0.9169324E-03) number of electron 320.0000022 magnetization augmentation part 24.2652236 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9154 2.2165 0.9517 0.9517 0.2912 0.1661 free energy = -0.499086738870E+03 energy without entropy= -0.499065851817E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.9845386E-05 (-0.2079730E-04) number of electron 320.0000022 magnetization augmentation part 24.2652236 magnetization free energy = -0.499086748716E+03 energy without entropy= -0.499066145199E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5627 2 -41.5627 3 -44.5612 4 -44.5612 5 -99.9221 6 -96.0645 7 -99.9221 8 -96.0638 9 -79.6570 10 -75.7681 11 -79.6570 12 -75.7676 13 -79.8870 14 -75.4221 15 -79.8870 16 -75.4226 17 -79.2510 18 -76.2169 19 -79.2510 20 -76.2163 21 -79.6701 22 -75.9914 23 -79.6701 24 -75.9918 25 -78.4462 26 -77.0652 27 -78.4462 28 -77.0652 29 -78.7222 30 -76.5768 31 -78.7222 32 -76.5769 33 -77.4035 34 -77.4533 35 -77.4037 36 -77.4528 37 -80.5857 38 -80.7249 39 -80.5857 40 -80.7249 41 -80.4480 42 -80.8822 43 -80.4480 44 -80.8822 45 -81.7213 46 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7.25514 18.74236 -0.091971 0.073534 -0.042611 2.81859 2.72363 12.39014 0.046192 -0.028385 0.018837 3.09344 8.62329 20.30160 0.136580 0.023014 -0.161931 3.82754 0.65159 11.54349 0.008305 -0.032814 -0.028421 6.69867 3.67299 20.30160 0.136580 0.023014 -0.161931 0.22230 5.60188 11.54349 0.008305 -0.032814 -0.028421 3.14939 9.19615 17.94009 0.002271 -0.003301 -0.036100 3.65175 1.03665 13.95507 -0.061532 -0.018855 0.095194 6.75463 4.24586 17.94009 0.002271 -0.003301 -0.036100 0.04652 5.98695 13.95507 -0.061532 -0.018855 0.095194 1.97877 7.16052 18.68886 0.046059 -0.006384 0.113696 5.21612 2.36313 12.63156 -0.003944 -0.016887 0.068438 5.58400 2.21022 18.68886 0.046059 -0.006384 0.113696 1.61089 7.31342 12.63156 -0.003944 -0.016887 0.068438 1.38685 0.77973 16.35532 -0.022980 -0.038070 -0.012911 5.36482 8.95723 14.35274 0.139347 -0.038375 0.014372 4.99208 5.73003 16.35532 -0.022980 -0.038070 -0.012911 1.75958 4.00694 14.35274 0.139347 -0.038375 0.014372 2.25156 4.90474 16.91078 0.002067 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19.50862 0.010052 0.037621 -0.040777 1.13242 1.38682 17.07501 -0.016717 0.029868 0.001234 5.69538 8.46031 13.51903 -0.043444 -0.059800 -0.056867 4.73765 6.33711 17.07501 -0.016717 0.029868 0.001234 2.09015 3.51002 13.51903 -0.043444 -0.059800 -0.056867 2.05176 0.18214 16.75034 0.016213 -0.017312 0.007930 4.70437 9.66926 14.07580 -0.053765 0.029719 -0.053700 5.65699 5.13243 16.75034 0.016213 -0.017312 0.007930 1.09913 4.71897 14.07580 -0.053765 0.029719 -0.053700 1.41540 4.53955 16.56094 0.043000 0.014234 -0.008120 5.72526 5.27944 13.71284 -0.062336 -0.021129 0.029716 5.02064 9.48985 16.56094 0.043000 0.014234 -0.008120 2.12002 0.32914 13.71284 -0.062336 -0.021129 0.029716 2.02312 5.78930 17.25913 -0.047327 0.037844 -0.029587 4.97796 4.03054 13.03457 -0.025580 0.028226 0.067179 5.62835 0.83901 17.25913 -0.047327 0.037844 -0.029587 1.37273 8.98084 13.03457 -0.025580 0.028226 0.067179 1.53778 7.78936 15.57999 -0.038590 -0.024096 -0.062557 6.09801 2.07161 13.84000 0.036662 -0.054734 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19.86124 -0.079516 0.001040 -0.021738 1.70089 1.89934 21.51033 0.015900 -0.023382 0.026404 5.38351 1.03162 19.86124 -0.079516 0.001040 -0.021738 5.30613 6.84963 21.51033 0.015900 -0.023382 0.026404 2.42072 5.26398 23.68633 -0.018500 0.027238 -0.012920 2.48703 3.05869 18.89271 0.012717 -0.019041 0.000182 6.02596 0.31369 23.68633 -0.018500 0.027238 -0.012920 6.09227 8.00898 18.89271 0.012717 -0.019041 0.000182 0.31087 -0.09685 23.59734 0.105352 -0.040960 0.066348 0.46853 7.77064 19.00566 -0.063557 0.053803 0.024818 3.91611 4.85345 23.59734 0.105352 -0.040960 0.066348 4.07376 2.82035 19.00566 -0.063557 0.053803 0.024818 ----------------------------------------------------------------------------------- total drift: 0.003171 0.003787 0.006175 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.2443805234 eV energy without entropy= -504.2237770068 energy(sigma->0) = -504.23407877 d Force = 0.2077597E-01[ 0.160E-01, 0.255E-01] d Energy = 0.2084721E-01-0.712E-04 d Force = 0.1610633E+02[ 0.162E+02, 0.160E+02] d Ewald = 0.1610630E+02 0.241E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.020847 1 .order -0.020776 -0.025518 -0.016034 (g-gl).g = 0.698E-01 g.g = 0.709E-01 gl.gl = 0.738E-01 g(Force) = 0.709E-01 g(Stress)= 0.000E+00 ortho = 0.449E-03 gamma = 0.94494 trial = 0.35770 opt step = 0.96239 (harmonic = 0.96239) maximal distance =0.02253467 next E = -504.257862 (d E = -0.03433) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1327088E-01 (-0.1795259E+01) number of electron 320.0000030 magnetization augmentation part 24.2550193 magnetization free energy = -0.499073467994E+03 energy without entropy= -0.499052290721E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.3286470E-01 (-0.3651603E-01) number of electron 320.0000030 magnetization augmentation part 24.2829089 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9160 0.9160 free energy = -0.499106332693E+03 energy without entropy= -0.499089124693E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.4918909E-02 (-0.1761852E-02) number of electron 320.0000030 magnetization augmentation part 24.2359968 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7562 1.0621 0.4502 free energy = -0.499111251602E+03 energy without entropy= -0.499090149540E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.6983431E-02 (-0.2767859E-02) number of electron 320.0000030 magnetization augmentation part 24.2537048 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6347 1.1084 0.4655 0.3303 free energy = -0.499104268170E+03 energy without entropy= -0.499083881081E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.4789722E-03 (-0.6477930E-02) number of electron 320.0000030 magnetization augmentation part 24.2635098 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8562 1.8916 0.9327 0.4468 0.1538 free energy = -0.499104747143E+03 energy without entropy= -0.499085511614E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1146959E-02 (-0.5568978E-03) number of electron 320.0000030 magnetization augmentation part 24.2929294 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8348 2.1269 0.9499 0.4714 0.4714 0.1545 free energy = -0.499105894102E+03 energy without entropy= -0.499092462146E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3266322E-02 (-0.1857728E-03) number of electron 320.0000030 magnetization augmentation part 24.2531582 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8762 2.2762 1.0017 1.0017 0.4122 0.4122 0.1536 free energy = -0.499102627781E+03 energy without entropy= -0.499081131805E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2745115E-03 (-0.8541527E-04) number of electron 320.0000030 magnetization augmentation part 24.2591002 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8967 2.3581 1.1368 1.1368 0.6763 0.4077 0.4077 0.1535 free energy = -0.499102353269E+03 energy without entropy= -0.499081249186E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.2018747E-05 (-0.5706290E-05) number of electron 320.0000030 magnetization augmentation part 24.2591002 magnetization free energy = -0.499102351250E+03 energy without entropy= -0.499081254276E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5882 2 -41.5882 3 -44.6073 4 -44.6073 5 -99.9319 6 -96.0587 7 -99.9319 8 -96.0575 9 -79.6510 10 -75.7833 11 -79.6511 12 -75.7849 13 -79.8794 14 -75.3985 15 -79.8794 16 -75.3960 17 -79.2675 18 -76.2523 19 -79.2675 20 -76.2523 21 -79.7061 22 -75.9405 23 -79.7061 24 -75.9389 25 -78.4398 26 -77.0910 27 -78.4399 28 -77.0909 29 -78.7413 30 -76.5761 31 -78.7413 32 -76.5759 33 -77.4213 34 -77.4645 35 -77.4211 36 -77.4646 37 -80.6182 38 -80.7158 39 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4.74101 7.85228 22.56610 -0.031318 0.051242 0.014843 1.77231 5.98324 19.87067 -0.109449 -0.070025 0.047012 1.70147 1.89779 21.52210 0.039912 0.032315 0.044468 5.37754 1.03295 19.87067 -0.109449 -0.070025 0.047012 5.30670 6.84809 21.52210 0.039912 0.032315 0.044468 2.42651 5.26960 23.68917 -0.029313 0.032988 -0.028274 2.48800 3.05584 18.88193 -0.045217 -0.012418 -0.027905 6.03175 0.31931 23.68917 -0.029313 0.032988 -0.028274 6.09324 8.00614 18.88193 -0.045217 -0.012418 -0.027905 0.31127 -0.10386 23.60969 0.130255 -0.053115 0.062999 0.46760 7.77023 19.00076 -0.066174 0.055632 0.029722 3.91650 4.84644 23.60969 0.130255 -0.053115 0.062999 4.07284 2.81994 19.00076 -0.066174 0.055632 0.029722 ----------------------------------------------------------------------------------- total drift: -0.001720 -0.002410 -0.000371 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.2585018918 eV energy without entropy= -504.2374049171 energy(sigma->0) = -504.24795340 d Force = 0.1397572E-01[ 0.846E-03, 0.271E-01] d Energy = 0.1412137E-01-0.146E-03 d Force = 0.2755844E+02[ 0.278E+02, 0.274E+02] d Ewald = 0.2755836E+02 0.845E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.9827274E-02 (-0.6020826E+00) number of electron 320.0000039 magnetization augmentation part 24.2562096 magnetization free energy = -0.499112180543E+03 energy without entropy= -0.499091432433E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1150564E-01 (-0.1256806E-01) number of electron 320.0000039 magnetization augmentation part 24.2673031 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0283 1.0283 free energy = -0.499123686181E+03 energy without entropy= -0.499104275658E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1955541E-02 (-0.5649071E-03) number of electron 320.0000039 magnetization augmentation part 24.2392937 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7589 1.1069 0.4110 free energy = -0.499125641721E+03 energy without entropy= -0.499104312574E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2054246E-02 (-0.1937294E-02) number of electron 320.0000039 magnetization augmentation part 24.2660377 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7604 1.2554 0.8092 0.2168 free energy = -0.499123587476E+03 energy without entropy= -0.499104411389E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.9638682E-03 (-0.4179715E-02) number of electron 320.0000039 magnetization augmentation part 24.2697058 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8276 1.8583 0.9965 0.2821 0.1735 free energy = -0.499124551344E+03 energy without entropy= -0.499106367013E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1920870E-02 (-0.5723355E-03) number of electron 320.0000039 magnetization augmentation part 24.2599748 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9647 2.2852 1.0403 1.0403 0.2837 0.1740 free energy = -0.499122630474E+03 energy without entropy= -0.499102058243E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3459749E-04 (-0.2808631E-04) number of electron 320.0000039 magnetization augmentation part 24.2599748 magnetization free energy = -0.499122665072E+03 energy without entropy= -0.499102242769E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 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0.664E+01 -.285E+00 -.491E+01 0.117E-02 -.455E-03 0.728E-03 0.385E+02 -.383E+00 -.189E+00 -.448E+02 0.155E+00 -.490E+01 0.631E+01 0.205E+00 0.506E+01 0.445E-03 -.744E-04 0.655E-02 -.622E+02 0.294E+02 -.229E+03 0.684E+02 -.329E+02 0.233E+03 -.622E+01 0.349E+01 -.424E+01 -.115E-02 0.825E-03 0.197E-04 -.307E+02 0.147E+02 -.167E+02 0.369E+02 -.166E+02 0.129E+02 -.619E+01 0.197E+01 0.374E+01 -.803E-04 -.154E-03 0.638E-02 -.622E+02 0.294E+02 -.229E+03 0.684E+02 -.329E+02 0.233E+03 -.622E+01 0.349E+01 -.424E+01 -.115E-02 0.815E-03 0.201E-04 -.307E+02 0.147E+02 -.167E+02 0.369E+02 -.166E+02 0.129E+02 -.619E+01 0.197E+01 0.374E+01 -.805E-04 -.230E-03 0.616E-02 ----------------------------------------------------------------------------------------------- 0.112E+02 0.819E+02 0.760E+02 0.426E-13 -.295E-12 -.174E-11 -.112E+02 -.819E+02 -.775E+02 0.167E-01 0.357E-02 0.153E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.08560 -0.09592 15.09648 0.009646 -0.008874 0.014074 3.51963 4.85438 15.09648 0.009646 -0.008874 0.014074 6.79939 9.12199 21.18854 0.058347 -0.056656 0.009431 3.19415 4.17170 21.18854 0.058347 -0.056656 0.009431 3.15187 8.08286 18.84933 0.033099 0.011777 0.063986 3.86265 1.68317 12.54607 0.144925 0.004607 -0.072684 6.75711 3.13256 18.84933 0.033099 0.011777 0.063986 0.25742 6.63346 12.54607 0.144925 0.004607 -0.072684 0.78663 2.31006 18.72873 0.028273 0.013195 -0.125443 6.42548 7.66760 12.38271 -0.039800 0.054226 0.028028 4.39186 7.26036 18.72873 0.028273 0.013195 -0.125443 2.82024 2.71730 12.38271 -0.039800 0.054226 0.028028 3.11159 8.61957 20.29648 0.053933 0.123473 0.004180 3.82695 0.64260 11.54496 0.024412 0.031187 0.043529 6.71683 3.66928 20.29648 0.053933 0.123473 0.004180 0.22172 5.59289 11.54496 0.024412 0.031187 0.043529 3.14977 9.21687 17.94752 -0.048525 -0.109148 -0.072458 3.64472 1.03147 13.95806 -0.023800 0.017163 0.060243 6.75501 4.26657 17.94752 -0.048525 -0.109148 -0.072458 0.03948 5.98177 13.95806 -0.023800 0.017163 0.060243 1.97890 7.16813 18.69590 -0.006495 0.016430 0.031163 5.21585 2.35675 12.63715 -0.076771 -0.048685 0.056284 5.58414 2.21783 18.69590 -0.006495 0.016430 0.031163 1.61061 7.30704 12.63715 -0.076771 -0.048685 0.056284 1.39402 0.78222 16.35545 -0.050901 -0.040269 0.017176 5.36799 8.94772 14.34951 0.019290 0.123356 -0.004160 4.99925 5.73252 16.35545 -0.050901 -0.040269 0.017176 1.76276 3.99743 14.34951 0.019290 0.123356 -0.004160 2.25037 4.90899 16.91293 -0.005476 0.019685 0.018083 4.84602 4.82908 13.62076 -0.023766 -0.040744 -0.001108 5.85560 -0.04131 16.91293 -0.005476 0.019685 0.018083 1.24078 9.77938 13.62076 -0.023766 -0.040744 -0.001108 0.56438 7.86549 15.74874 -0.009200 -0.078930 -0.007588 6.65167 1.94839 14.71389 -0.061581 -0.024892 0.065400 4.16961 2.91519 15.74874 -0.009200 -0.078930 -0.007588 3.04644 6.89868 14.71389 -0.061581 -0.024892 0.065400 1.14046 0.56462 20.61485 -0.029614 -0.020243 -0.041572 1.22641 8.04494 22.00382 -0.154488 0.014680 0.022203 4.74570 5.51491 20.61485 -0.029614 -0.020243 -0.041572 4.83165 3.09464 22.00382 -0.154488 0.014680 0.022203 1.61420 5.36076 20.65302 0.030669 -0.023058 -0.003799 1.95647 2.69067 22.09410 -0.029689 -0.005843 -0.022214 5.21943 0.41047 20.65302 0.030669 -0.023058 -0.003799 5.56171 7.64096 22.09410 -0.029689 -0.005843 -0.022214 3.20417 5.25687 23.09654 0.041232 -0.113820 0.032222 3.24933 3.07996 19.49727 -0.033568 0.089697 0.043552 6.80940 0.30658 23.09654 0.041232 -0.113820 0.032222 6.85456 8.03025 19.49727 -0.033568 0.089697 0.043552 1.12739 1.38841 17.07307 0.000523 0.002367 -0.031547 5.69095 8.45784 13.50978 -0.009490 -0.075731 -0.042622 4.73262 6.33871 17.07307 0.000523 0.002367 -0.031547 2.08571 3.50755 13.50978 -0.009490 -0.075731 -0.042622 2.04374 0.17591 16.76487 0.003646 0.011074 -0.012389 4.69939 9.66066 14.07879 0.039021 -0.049850 -0.021780 5.64897 5.12621 16.76487 0.003646 0.011074 -0.012389 1.09416 4.71037 14.07879 0.039021 -0.049850 -0.021780 1.42434 4.53861 16.54488 0.025343 0.008557 0.003074 5.73217 5.27779 13.72035 0.010751 0.011659 0.021744 5.02957 9.48890 16.54488 0.025343 0.008557 0.003074 2.12693 0.32750 13.72035 0.010751 0.011659 0.021744 2.00853 5.79423 17.25434 -0.027661 -0.023067 -0.053878 4.97897 4.03712 13.03359 -0.008683 -0.008441 0.035313 5.61377 0.84393 17.25434 -0.027661 -0.023067 -0.053878 1.37374 8.98741 13.03359 -0.008683 -0.008441 0.035313 1.53316 7.77950 15.57977 -0.010248 0.003902 -0.060468 6.09310 2.06671 13.84235 0.008348 -0.018641 -0.057474 5.13840 2.82921 15.57977 -0.010248 0.003902 -0.060468 2.48786 7.01701 13.84235 0.008348 -0.018641 -0.057474 0.22069 7.14212 15.11168 -0.030290 0.052600 0.049493 0.25230 2.48277 14.56326 0.049010 0.014878 -0.002576 3.82592 2.19183 15.11168 -0.030290 0.052600 0.049493 3.85753 7.43306 14.56326 0.049010 0.014878 -0.002576 0.97839 1.14667 19.79546 0.001475 0.027887 0.006390 1.01125 7.09335 22.03456 0.048772 -0.065730 -0.099292 4.58363 6.09696 19.79546 0.001475 0.027887 0.006390 4.61649 2.14306 22.03456 0.048772 -0.065730 -0.099292 1.93350 9.89252 20.40443 0.000949 0.081280 -0.085859 1.98420 8.11562 21.33895 0.066429 -0.026514 0.153834 5.53873 4.94223 20.40443 0.000949 0.081280 -0.085859 5.58944 3.16532 21.33895 0.066429 -0.026514 0.153834 0.82059 4.79376 20.43245 -0.025396 0.040233 0.041048 1.13274 2.90540 22.56659 0.026558 0.040317 -0.016571 4.42582 -0.15654 20.43245 -0.025396 0.040233 0.041048 4.73797 7.85569 22.56659 0.026558 0.040317 -0.016571 1.76716 5.98300 19.87696 -0.105085 -0.057395 0.027767 1.70240 1.89735 21.52975 0.040628 0.032502 0.029695 5.37239 1.03271 19.87696 -0.105085 -0.057395 0.027767 5.30763 6.84765 21.52975 0.040628 0.032502 0.029695 2.42952 5.27343 23.69045 0.006382 0.032657 -0.059597 2.48791 3.05397 18.87512 -0.018099 -0.003399 0.008507 6.03475 0.32313 23.69045 0.006382 0.032657 -0.059597 6.09315 8.00427 18.87512 -0.018099 -0.003399 0.008507 0.31342 -0.10880 23.61796 0.060071 -0.018284 0.005079 0.46608 7.77081 18.99829 -0.003105 0.038826 0.003582 3.91865 4.84149 23.61796 0.060071 -0.018284 0.005079 4.07131 2.82051 18.99829 -0.003105 0.038826 0.003582 ----------------------------------------------------------------------------------- total drift: 0.014274 0.000409 -0.011341 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.2777932854 eV energy without entropy= -504.2573709827 energy(sigma->0) = -504.26758213 d Force = 0.1914742E-01[ 0.124E-01, 0.259E-01] d Energy = 0.1929139E-01-0.144E-03 d Force = 0.9402782E+01[ 0.947E+01, 0.933E+01] d Ewald = 0.9402881E+01-0.991E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.019291 1 .order -0.019147 -0.025892 -0.012403 (g-gl).g = 0.835E-01 g.g = 0.833E-01 gl.gl = 0.709E-01 g(Force) = 0.833E-01 g(Stress)= 0.000E+00 ortho = 0.140E-02 gamma = 1.17806 trial = 0.30490 opt step = 0.58525 (harmonic = 0.58525) maximal distance =0.01642030 next E = -504.283352 (d E = -0.02485) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1853711E-02 (-0.5087231E+00) number of electron 320.0000040 magnetization augmentation part 24.2535467 magnetization free energy = -0.499120776763E+03 energy without entropy= -0.499100078957E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.9862410E-02 (-0.1062075E-01) number of electron 320.0000040 magnetization augmentation part 24.2672389 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0052 1.0052 free energy = -0.499130639173E+03 energy without entropy= -0.499111786441E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.3037255E-02 (-0.5781881E-03) number of electron 320.0000040 magnetization augmentation part 24.2346185 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7394 1.1100 0.3688 free energy = -0.499133676428E+03 energy without entropy= -0.499112447297E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3478536E-02 (-0.1737598E-02) number of electron 320.0000040 magnetization augmentation part 24.2591447 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6829 1.1878 0.6196 0.2412 free energy = -0.499130197892E+03 energy without entropy= -0.499110297125E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.8145971E-03 (-0.3413595E-02) number of electron 320.0000040 magnetization augmentation part 24.2638241 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8279 1.8622 0.9848 0.3042 0.1604 free energy = -0.499131012489E+03 energy without entropy= -0.499112215376E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1353276E-02 (-0.4370242E-03) number of electron 320.0000040 magnetization augmentation part 24.2612015 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9441 2.2344 0.9991 0.9991 0.3260 0.1619 free energy = -0.499129659213E+03 energy without entropy= -0.499109750197E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.9839128E-05 (-0.5381476E-04) number of electron 320.0000040 magnetization augmentation part 24.2612015 magnetization free energy = -0.499129669052E+03 energy without entropy= -0.499108861346E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5966 2 -41.5966 3 -44.6420 4 -44.6420 5 -99.9096 6 -96.0523 7 -99.9096 8 -96.0518 9 -79.6497 10 -75.7639 11 -79.6497 12 -75.7672 13 -79.8594 14 -75.4022 15 -79.8594 16 -75.3980 17 -79.2682 18 -76.1709 19 -79.2682 20 -76.1710 21 -79.6486 22 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-.186E-01 -.618E+02 0.296E+02 -.229E+03 0.679E+02 -.330E+02 0.234E+03 -.615E+01 0.348E+01 -.425E+01 0.469E-02 -.128E-02 0.366E-03 -.309E+02 0.146E+02 -.165E+02 0.372E+02 -.166E+02 0.128E+02 -.623E+01 0.197E+01 0.375E+01 -.205E-03 -.189E-03 -.188E-01 -.618E+02 0.296E+02 -.229E+03 0.679E+02 -.330E+02 0.234E+03 -.615E+01 0.348E+01 -.425E+01 0.469E-02 -.126E-02 0.365E-03 -.309E+02 0.146E+02 -.166E+02 0.372E+02 -.166E+02 0.128E+02 -.623E+01 0.197E+01 0.375E+01 -.203E-03 0.230E-04 -.182E-01 ----------------------------------------------------------------------------------------------- 0.132E+02 0.826E+02 0.849E+02 -.185E-12 -.103E-11 -.148E-11 -.133E+02 -.825E+02 -.799E+02 0.732E-01 -.455E-01 -.497E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.08442 -0.09401 15.09556 0.011785 -0.023949 0.011444 3.52081 4.85628 15.09556 0.011785 -0.023949 0.011444 6.80203 9.12205 21.18635 0.046471 -0.062407 0.019004 3.19680 4.17176 21.18635 0.046471 -0.062407 0.019004 3.15333 8.08636 18.84723 -0.087960 -0.052138 0.093256 3.86481 1.68234 12.54446 -0.061009 -0.074507 0.072582 6.75856 3.13607 18.84723 -0.087960 -0.052138 0.093256 0.25957 6.63263 12.54446 -0.061009 -0.074507 0.072582 0.78406 2.31243 18.72320 0.128268 -0.037433 -0.148457 6.42516 7.66624 12.38038 0.004567 0.031207 0.013936 4.38930 7.26272 18.72320 0.128268 -0.037433 -0.148457 2.81993 2.71595 12.38038 0.004567 0.031207 0.013936 3.11846 8.61901 20.29400 0.035946 0.159931 0.090946 3.82680 0.63948 11.54567 0.041227 0.029727 0.016918 6.72370 3.66872 20.29400 0.035946 0.159931 0.090946 0.22156 5.58977 11.54567 0.041227 0.029727 0.016918 3.14959 9.22290 17.94988 -0.059712 -0.095126 -0.114899 3.64175 1.02942 13.96054 0.014933 0.059894 -0.035333 6.75483 4.27260 17.94988 -0.059712 -0.095126 -0.114899 0.03651 5.97972 13.96054 0.014933 0.059894 -0.035333 1.97853 7.17042 18.69874 0.031681 0.064988 0.015801 5.21420 2.35372 12.63967 0.033465 0.001567 0.035433 5.58376 2.22012 18.69874 0.031681 0.064988 0.015801 1.60897 7.30402 12.63967 0.033465 0.001567 0.035433 1.39591 0.78292 16.35537 -0.034825 -0.061351 0.049013 5.36932 8.94548 14.34873 0.010812 0.126782 -0.044101 5.00115 5.73322 16.35537 -0.034825 -0.061351 0.049013 1.76408 3.99518 14.34873 0.010812 0.126782 -0.044101 2.24935 4.90987 16.91345 0.052346 0.099109 0.059471 4.84853 4.83093 13.61962 -0.126992 -0.053161 0.029777 5.85459 -0.04042 16.91345 0.052346 0.099109 0.059471 1.24329 9.78123 13.61962 -0.126992 -0.053161 0.029777 0.56330 7.86463 15.75027 0.000929 -0.038627 0.014904 6.65000 1.95009 14.71541 -0.078681 -0.046288 0.042590 4.16853 2.91433 15.75027 0.000929 -0.038627 0.014904 3.04477 6.90038 14.71541 -0.078681 -0.046288 0.042590 1.14131 0.56787 20.61170 -0.108344 0.020855 0.000163 1.22796 8.04275 22.00042 -0.176365 -0.168372 0.001683 4.74654 5.51816 20.61170 -0.108344 0.020855 0.000163 4.83319 3.09246 22.00042 -0.176365 -0.168372 0.001683 1.61145 5.36209 20.65970 0.023988 -0.057662 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13.72313 0.090503 0.047177 0.019596 2.00316 5.79614 17.25238 -0.011771 -0.069654 -0.070207 4.97914 4.03948 13.03377 0.003012 -0.025374 0.011181 5.60839 0.84585 17.25238 -0.011771 -0.069654 -0.070207 1.37390 8.98978 13.03377 0.003012 -0.025374 0.011181 1.53141 7.77611 15.57916 -0.001777 0.009621 -0.058683 6.09137 2.06483 13.84242 0.023396 -0.014226 -0.028358 5.13664 2.82581 15.57916 -0.001777 0.009621 -0.058683 2.48613 7.01513 13.84242 0.023396 -0.014226 -0.028358 0.21713 7.14320 15.11461 -0.047199 0.015186 0.019473 0.25173 2.48139 14.56195 0.060107 0.029815 -0.003037 3.82237 2.19291 15.11461 -0.047199 0.015186 0.019473 3.85697 7.43169 14.56195 0.060107 0.029815 -0.003037 0.97819 1.15232 19.79467 0.004694 0.029315 -0.010060 1.01494 7.08581 22.02091 0.085172 0.117481 -0.099341 4.58343 6.10262 19.79467 0.004694 0.029315 -0.010060 4.62017 2.13551 22.02091 0.085172 0.117481 -0.099341 1.93362 9.89998 20.40217 0.077639 0.024654 -0.111870 1.98668 8.11749 21.33646 0.061025 -0.018970 0.159942 5.53885 4.94969 20.40217 0.077639 0.024654 -0.111870 5.59192 3.16719 21.33646 0.061025 -0.018970 0.159942 0.82043 4.78837 20.44031 -0.011398 0.063882 0.032165 1.12994 2.90853 22.56704 0.073781 0.034383 -0.037294 4.42567 -0.16192 20.44031 -0.011398 0.063882 0.032165 4.73518 7.85883 22.56704 0.073781 0.034383 -0.037294 1.76242 5.98278 19.88274 -0.100586 -0.045507 0.008194 1.70325 1.89695 21.53677 0.041903 0.030877 0.015914 5.36765 1.03249 19.88274 -0.100586 -0.045507 0.008194 5.30848 6.84724 21.53677 0.041903 0.030877 0.015914 2.43228 5.27694 23.69162 0.022992 0.031953 -0.078431 2.48783 3.05225 18.86885 0.006627 0.005140 0.040773 6.03752 0.32665 23.69162 0.022992 0.031953 -0.078431 6.09307 8.00254 18.86885 0.006627 0.005140 0.040773 0.31540 -0.11335 23.62556 0.005645 0.010508 -0.040492 0.46468 7.77134 18.99602 0.055744 0.023362 -0.021624 3.92063 4.83695 23.62556 0.005645 0.010508 -0.040492 4.06992 2.82104 18.99602 0.055744 0.023362 -0.021624 ----------------------------------------------------------------------------------- total drift: 0.003777 0.001820 0.020749 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.2837869419 eV energy without entropy= -504.2629792355 energy(sigma->0) = -504.27338309 d Force = 0.5799445E-02[ 0.194E-03, 0.114E-01] d Energy = 0.5993656E-02-0.194E-03 d Force = 0.8771177E+01[ 0.883E+01, 0.871E+01] d Ewald = 0.8771258E+01-0.804E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.8533549E-02 (-0.4569252E+00) number of electron 320.0000034 magnetization augmentation part 24.2591304 magnetization free energy = -0.499138192763E+03 energy without entropy= -0.499118252340E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.8509548E-02 (-0.9092446E-02) number of electron 320.0000034 magnetization augmentation part 24.2484456 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8961 0.8961 free energy = -0.499146702311E+03 energy without entropy= -0.499125410906E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.2504215E-02 (-0.6480028E-03) number of electron 320.0000034 magnetization augmentation part 24.2872475 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6430 1.0442 0.2418 free energy = -0.499149206527E+03 energy without entropy= -0.499135764934E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.3346549E-02 (-0.2422164E-03) number of electron 320.0000034 magnetization augmentation part 24.2519783 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0297 1.9413 0.9482 0.1996 free energy = -0.499145859977E+03 energy without entropy= -0.499124883872E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1086971E-02 (-0.9449424E-03) number of electron 320.0000034 magnetization augmentation part 24.2584616 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8734 2.1710 0.9519 0.1896 0.1811 free energy = -0.499146946948E+03 energy without entropy= -0.499127589699E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1204387E-02 (-0.6878200E-03) number of electron 320.0000034 magnetization augmentation part 24.2583670 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9030 2.2552 0.9490 0.9490 0.1854 0.1764 free energy = -0.499145742562E+03 energy without entropy= -0.499125566745E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6429254E-05 (-0.1258245E-04) number of electron 320.0000034 magnetization augmentation part 24.2583670 magnetization free energy = -0.499145736132E+03 energy without entropy= -0.499125389762E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5948 2 -41.5948 3 -44.6511 4 -44.6511 5 -99.9054 6 -96.0511 7 -99.9054 8 -96.0501 9 -79.6334 10 -75.7560 11 -79.6334 12 -75.7560 13 -79.8672 14 -75.4056 15 -79.8672 16 -75.4062 17 -79.2528 18 -76.1570 19 -79.2528 20 -76.1565 21 -79.6537 22 -76.0053 23 -79.6537 24 -76.0057 25 -78.3973 26 -77.0716 27 -78.3973 28 -77.0717 29 -78.7248 30 -76.5666 31 -78.7248 32 -76.5666 33 -77.4049 34 -77.4666 35 -77.4049 36 -77.4666 37 -80.6647 38 -80.7109 39 -80.6647 40 -80.7109 41 -80.4945 42 -80.8784 43 -80.4945 44 -80.8784 45 -81.6935 46 -79.8716 47 -81.6935 48 -79.8716 49 -42.3174 50 -39.7161 51 -42.3175 52 -39.7161 53 -42.1450 54 -40.0709 55 -42.1450 56 -40.0709 57 -42.4619 58 -39.7977 59 -42.4619 60 -39.7976 61 -42.4889 62 -39.8566 63 -42.4890 64 -39.8565 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0.809E+02 0.171E-12 0.224E-12 0.125E-11 -.144E+02 -.821E+02 -.806E+02 -.208E-01 -.108E-01 -.308E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.08322 -0.09281 15.09498 0.008570 -0.030812 0.016326 3.52202 4.85748 15.09498 0.008570 -0.030812 0.016326 6.80509 9.12101 21.18482 0.025939 -0.054845 0.027644 3.19985 4.17072 21.18482 0.025939 -0.054845 0.027644 3.15303 8.08842 18.84708 0.009963 -0.017143 0.011896 3.86558 1.68033 12.54435 -0.165644 -0.039543 0.118203 6.75827 3.13813 18.84708 0.009963 -0.017143 0.011896 0.26034 6.63063 12.54435 -0.165644 -0.039543 0.118203 0.78412 2.31378 18.71592 0.083031 -0.019178 -0.114436 6.42497 7.66564 12.37866 0.052219 -0.016364 0.022069 4.38935 7.26408 18.71592 0.083031 -0.019178 -0.114436 2.81974 2.71534 12.37866 0.052219 -0.016364 0.022069 3.12492 8.62133 20.29348 0.008820 0.149281 0.126097 3.82739 0.63734 11.54658 0.044815 0.022819 0.013630 6.73015 3.67103 20.29348 0.008820 0.149281 0.126097 0.22215 5.58764 11.54658 0.044815 0.022819 0.013630 3.14840 9.22636 17.94988 -0.071590 -0.130518 -0.078990 3.63949 1.02873 13.96202 0.011008 0.061521 -0.073322 6.75363 4.27606 17.94988 -0.071590 -0.130518 -0.078990 0.03425 5.97902 13.96202 0.011008 0.061521 -0.073322 1.97876 7.17349 18.70142 -0.011022 0.048447 0.029538 5.21339 2.35119 12.64242 0.071303 0.016715 0.024975 5.58399 2.22320 18.70142 -0.011022 0.048447 0.029538 1.60816 7.30148 12.64242 0.071303 0.016715 0.024975 1.39692 0.78245 16.35616 -0.056649 -0.057514 0.006217 5.37063 8.94578 14.34730 0.053747 0.053153 -0.064158 5.00215 5.73274 16.35616 -0.056649 -0.057514 0.006217 1.76539 3.99549 14.34730 0.053747 0.053153 -0.064158 2.24940 4.91235 16.91492 0.014065 -0.017453 -0.008889 4.84845 4.83158 13.61917 -0.050175 0.014829 0.061476 5.85464 -0.03794 16.91492 0.014065 -0.017453 -0.008889 1.24322 9.78187 13.61917 -0.050175 0.014829 0.061476 0.56240 7.86323 15.75183 0.007882 0.002688 0.039634 6.64722 1.95072 14.71743 0.025399 0.010131 0.004531 4.16763 2.91293 15.75183 0.007882 0.002688 0.039634 3.04198 6.90101 14.71743 0.025399 0.010131 0.004531 1.14014 0.57098 20.60903 -0.069765 -0.012537 0.011343 1.22619 8.03796 21.99757 -0.069225 -0.069594 -0.068754 4.74537 5.52128 20.60903 -0.069765 -0.012537 0.011343 4.83143 3.08767 21.99757 -0.069225 -0.069594 -0.068754 1.60953 5.36221 20.66558 0.033347 -0.054710 0.023153 1.95655 2.69120 22.10412 -0.004163 0.029673 -0.016621 5.21477 0.41192 20.66558 0.033347 -0.054710 0.023153 5.56179 7.64149 22.10412 -0.004163 0.029673 -0.016621 3.21393 5.24977 23.10284 0.023458 -0.101131 0.020206 3.24524 3.08005 19.49154 -0.005858 0.078595 0.018105 6.81917 0.29948 23.10284 0.023458 -0.101131 0.020206 6.85047 8.03034 19.49154 -0.005858 0.078595 0.018105 1.12423 1.38949 17.07076 -0.000128 0.005361 -0.028538 5.68778 8.45379 13.50257 0.005452 -0.040896 0.040456 4.72947 6.33978 17.07076 -0.000128 0.005361 -0.028538 2.08254 3.50349 13.50257 0.005452 -0.040896 0.040456 2.03875 0.17238 16.77360 -0.000512 0.024629 -0.023488 4.69754 9.65356 14.07996 0.011828 0.000801 -0.028087 5.64399 5.12268 16.77360 -0.000512 0.024629 -0.023488 1.09231 4.70327 14.07996 0.011828 0.000801 -0.028087 1.43085 4.53829 16.53477 0.003537 -0.004277 0.001332 5.73695 5.27715 13.72582 0.017368 0.011140 0.008372 5.03608 9.48859 16.53477 0.003537 -0.004277 0.001332 2.13171 0.32686 13.72582 0.017368 0.011140 0.008372 1.99840 5.79655 17.24949 -0.030133 0.017184 -0.039366 4.97933 4.04104 13.03411 0.004339 -0.050637 -0.008869 5.60363 0.84626 17.24949 -0.030133 0.017184 -0.039366 1.37409 8.99134 13.03411 0.004339 -0.050637 -0.008869 1.52989 7.77339 15.57763 0.003007 0.010337 -0.057470 6.09030 2.06299 13.84198 0.020709 -0.012845 -0.010859 5.13513 2.82310 15.57763 0.003007 0.010337 -0.057470 2.48507 7.01328 13.84198 0.020709 -0.012845 -0.010859 0.21330 7.14439 15.11743 -0.057139 -0.016379 -0.004583 0.25230 2.48074 14.56078 -0.035428 -0.026886 0.021843 3.81853 2.19409 15.11743 -0.057139 -0.016379 -0.004583 3.85754 7.43104 14.56078 -0.035428 -0.026886 0.021843 0.97810 1.15762 19.79382 -0.003602 0.039913 -0.031431 1.01955 7.08146 22.00760 0.049734 0.016911 -0.087882 4.58334 6.10792 19.79382 -0.003602 0.039913 -0.031431 4.62478 2.13116 22.00760 0.049734 0.016911 -0.087882 1.93507 0.00615 20.39830 0.053378 0.030278 -0.100621 1.98985 8.11874 21.33713 0.009841 -0.006646 0.196397 5.54031 4.95645 20.39830 0.053378 0.030278 -0.100621 5.59508 3.16844 21.33713 0.009841 -0.006646 0.196397 0.82010 4.78492 20.44755 -0.016874 0.060900 0.024214 1.12886 2.91179 22.56677 0.024910 0.043930 -0.011582 4.42533 -0.16538 20.44755 -0.016874 0.060900 0.024214 4.73409 7.86209 22.56677 0.024910 0.043930 -0.011582 1.75664 5.98180 19.88779 -0.086529 -0.042923 0.003303 1.70470 1.89714 21.54301 0.024304 0.009107 -0.008619 5.36188 1.03151 19.88779 -0.086529 -0.042923 0.003303 5.30994 6.84743 21.54301 0.024304 0.009107 -0.008619 2.43503 5.28048 23.69125 0.033253 0.025837 -0.070352 2.48788 3.05088 18.86425 -0.032895 0.013659 0.029533 6.04027 0.33019 23.69125 0.033253 0.025837 -0.070352 6.09311 8.00117 18.86425 -0.032895 0.013659 0.029533 0.31717 -0.11702 23.63131 0.044636 -0.023668 0.003723 0.46446 7.77220 18.99371 -0.012532 0.048658 0.032702 3.92241 4.83327 23.63131 0.044636 -0.023668 0.003723 4.06970 2.82190 18.99371 -0.012532 0.048658 0.032702 ----------------------------------------------------------------------------------- total drift: 0.012471 0.000048 0.006780 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.2993036180 eV energy without entropy= -504.2789572475 energy(sigma->0) = -504.28913043 d Force = 0.1549821E-01[ 0.115E-01, 0.195E-01] d Energy = 0.1551668E-01-0.185E-04 d Force = 0.7265706E+01[ 0.734E+01, 0.719E+01] d Ewald = 0.7265699E+01 0.634E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.015517 1 .order -0.015498 -0.019463 -0.011534 (g-gl).g = 0.549E-01 g.g = 0.535E-01 gl.gl = 0.833E-01 g(Force) = 0.535E-01 g(Stress)= 0.000E+00 ortho = 0.693E-03 gamma = 0.65892 trial = 0.36097 opt step = 0.88607 (harmonic = 0.88607) maximal distance =0.01775582 next E = -504.307674 (d E = -0.02389) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6762480E-02 (-0.9663608E+00) number of electron 320.0000022 magnetization augmentation part 24.2563991 magnetization free energy = -0.499138980081E+03 energy without entropy= -0.499119017229E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1739467E-01 (-0.1917815E-01) number of electron 320.0000022 magnetization augmentation part 24.2527497 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9829 0.9829 free energy = -0.499156374749E+03 energy without entropy= -0.499135575286E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2476456E-03 (-0.4235943E-03) number of electron 320.0000022 magnetization augmentation part 24.2774028 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7601 1.0527 0.4674 free energy = -0.499156622395E+03 energy without entropy= -0.499140799059E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.3134780E-03 (-0.3786208E-03) number of electron 320.0000022 magnetization augmentation part 24.2401778 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0934 2.1178 0.9608 0.2015 free energy = -0.499156308917E+03 energy without entropy= -0.499134823252E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.4757181E-03 (-0.1022466E-02) number of electron 320.0000022 magnetization augmentation part 24.2496103 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8708 2.1699 0.9567 0.1723 0.1843 free energy = -0.499155833199E+03 energy without entropy= -0.499135369830E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.8231748E-03 (-0.6359981E-03) number of electron 320.0000022 magnetization augmentation part 24.2536024 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9093 2.2641 0.9683 0.9683 0.2065 0.1394 free energy = -0.499155010024E+03 energy without entropy= -0.499134444802E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.6058046E-04 (-0.2551623E-04) number of electron 320.0000022 magnetization augmentation part 24.2536024 magnetization free energy = -0.499154949444E+03 energy without entropy= -0.499134916096E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5912 2 -41.5911 3 -44.6664 4 -44.6664 5 -99.8997 6 -96.0474 7 -99.8997 8 -96.0473 9 -79.6104 10 -75.7407 11 -79.6104 12 -75.7417 13 -79.8798 14 -75.4135 15 -79.8798 16 -75.4119 17 -79.2317 18 -76.1370 19 -79.2317 20 -76.1372 21 -79.6621 22 -76.0162 23 -79.6621 24 -76.0154 25 -78.3769 26 -77.0700 27 -78.3769 28 -77.0700 29 -78.7178 30 -76.5535 31 -78.7178 32 -76.5534 33 -77.3994 34 -77.4592 35 -77.3993 36 -77.4593 37 -80.6747 38 -80.7205 39 -80.6747 40 -80.7205 41 -80.5084 42 -80.8830 43 -80.5084 44 -80.8830 45 -81.6892 46 -79.8674 47 -81.6892 48 -79.8675 49 -42.3030 50 -39.6791 51 -42.3030 52 -39.6788 53 -42.1343 54 -40.1009 55 -42.1343 56 -40.1009 57 -42.4268 58 -39.7324 59 -42.4268 60 -39.7323 61 -42.5199 62 -39.8722 63 -42.5199 64 -39.8724 65 -41.1369 66 -39.7742 67 -41.1368 68 -39.7745 69 -40.2259 70 -41.1031 71 -40.2256 72 -41.1033 73 -43.4260 74 -44.5648 75 -43.4260 76 -44.5648 77 -43.9905 78 -43.6819 79 -43.9905 80 -43.6819 81 -43.6723 82 -44.9357 83 -43.6723 84 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0.671E+01 -.505E+00 -.480E+01 0.139E-02 -.546E-03 0.581E-03 0.378E+02 0.579E-01 0.839E+00 -.442E+02 -.315E+00 -.602E+01 0.626E+01 0.263E+00 0.516E+01 0.432E-03 0.798E-04 0.680E-02 -.618E+02 0.299E+02 -.230E+03 0.681E+02 -.335E+02 0.234E+03 -.620E+01 0.354E+01 -.437E+01 -.116E-02 0.949E-03 -.106E-02 -.304E+02 0.143E+02 -.170E+02 0.364E+02 -.162E+02 0.134E+02 -.609E+01 0.192E+01 0.366E+01 0.122E-03 -.400E-03 0.542E-02 -.618E+02 0.299E+02 -.230E+03 0.681E+02 -.335E+02 0.234E+03 -.620E+01 0.354E+01 -.437E+01 -.116E-02 0.952E-03 -.107E-02 -.304E+02 0.143E+02 -.170E+02 0.364E+02 -.162E+02 0.134E+02 -.609E+01 0.192E+01 0.366E+01 0.122E-03 -.380E-03 0.548E-02 ----------------------------------------------------------------------------------------------- 0.160E+02 0.814E+02 0.803E+02 0.355E-12 0.611E-12 -.821E-12 -.160E+02 -.814E+02 -.817E+02 -.350E-01 0.544E-02 0.137E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.08147 -0.09107 15.09414 0.004094 -0.040183 0.022541 3.52377 4.85923 15.09414 0.004094 -0.040183 0.022541 6.80953 9.11951 21.18260 -0.003657 -0.043401 0.040211 3.20430 4.16921 21.18260 -0.003657 -0.043401 0.040211 3.15260 8.09143 18.84685 0.153798 0.033539 -0.107602 3.86670 1.67741 12.54420 -0.315101 0.015861 0.197700 6.75784 3.14113 18.84685 0.153798 0.033539 -0.107602 0.26146 6.62771 12.54420 -0.315101 0.015861 0.197700 0.78420 2.31576 18.70533 0.017107 0.007597 -0.062475 6.42470 7.66475 12.37614 0.116731 -0.080344 0.030129 4.38944 7.26605 18.70533 0.017107 0.007597 -0.062475 2.81946 2.71446 12.37614 0.116731 -0.080344 0.030129 3.13430 8.62469 20.29272 -0.032409 0.132350 0.177320 3.82824 0.63424 11.54789 0.049853 0.003200 -0.006385 6.73954 3.67439 20.29272 -0.032409 0.132350 0.177320 0.22300 5.58454 11.54789 0.049853 0.003200 -0.006385 3.14666 9.23139 17.94989 -0.088942 -0.182079 -0.027605 3.63620 1.02772 13.96418 0.006167 0.063563 -0.126192 6.75190 4.28110 17.94989 -0.088942 -0.182079 -0.027605 0.03096 5.97801 13.96418 0.006167 0.063563 -0.126192 1.97909 7.17797 18.70532 -0.071498 0.025246 0.049157 5.21222 2.34750 12.64642 0.127911 0.039696 0.006138 5.58433 2.22767 18.70532 -0.071498 0.025246 0.049157 1.60698 7.29779 12.64642 0.127911 0.039696 0.006138 1.39837 0.78176 16.35731 -0.086469 -0.052758 -0.053517 5.37254 8.94623 14.34521 0.116877 -0.053584 -0.091946 5.00361 5.73206 16.35731 -0.086469 -0.052758 -0.053517 1.76730 3.99593 14.34521 0.116877 -0.053584 -0.091946 2.24948 4.91596 16.91706 -0.041570 -0.185659 -0.108596 4.84833 4.83251 13.61852 0.055938 0.110266 0.109015 5.85471 -0.03434 16.91706 -0.041570 -0.185659 -0.108596 1.24310 9.78280 13.61852 0.055938 0.110266 0.109015 0.56109 7.86119 15.75410 0.018825 0.063195 0.075717 6.64317 1.95164 14.72038 0.173901 0.088037 -0.051206 4.16632 2.91089 15.75410 0.018825 0.063195 0.075717 3.03793 6.90194 14.72038 0.173901 0.088037 -0.051206 1.13843 0.57552 20.60515 -0.013850 -0.061047 0.026711 1.22363 8.03100 21.99343 0.084257 0.066221 -0.166649 4.74367 5.52581 20.60515 -0.013850 -0.061047 0.026711 4.82887 3.08070 21.99343 0.084257 0.066221 -0.166649 1.60674 5.36239 20.67415 0.048849 -0.051337 0.036534 1.95561 2.69171 22.11081 0.095958 0.057258 -0.038497 5.21198 0.41210 20.67415 0.048849 -0.051337 0.036534 5.56085 7.64201 22.11081 0.095958 0.057258 -0.038497 3.22149 5.24309 23.10824 -0.054491 -0.041070 -0.076158 3.24084 3.08162 19.48846 0.157297 0.033034 -0.034017 6.82673 0.29279 23.10824 -0.054491 -0.041070 -0.076158 6.84608 8.03192 19.48846 0.157297 0.033034 -0.034017 1.12221 1.39007 17.06856 -0.009454 0.026157 -0.001700 5.68563 8.45020 13.49774 0.016548 -0.006678 0.100031 4.72745 6.34037 17.06856 -0.009454 0.026157 -0.001700 2.08039 3.49990 13.49774 0.016548 -0.006678 0.100031 2.03510 0.17062 16.77893 0.031299 -0.000745 -0.004837 4.69694 9.64818 14.08056 -0.039030 0.071142 -0.050310 5.64034 5.12091 16.77893 0.031299 -0.000745 -0.004837 1.09170 4.69788 14.08056 -0.039030 0.071142 -0.050310 1.43451 4.53774 16.52764 0.082479 0.027188 0.045186 5.74138 5.27737 13.72975 -0.084547 -0.038098 -0.008427 5.03975 9.48804 16.52764 0.082479 0.027188 0.045186 2.13615 0.32708 13.72975 -0.084547 -0.038098 -0.008427 1.99147 5.79715 17.24529 -0.058401 0.143038 0.003765 4.97961 4.04332 13.03460 0.006327 -0.086657 -0.039064 5.59670 0.84685 17.24529 -0.058401 0.143038 0.003765 1.37437 8.99361 13.03460 0.006327 -0.086657 -0.039064 1.52769 7.76944 15.57539 0.009586 0.011470 -0.056146 6.08875 2.06031 13.84135 0.017407 -0.010934 0.015722 5.13292 2.81914 15.57539 0.009586 0.011470 -0.056146 2.48352 7.01060 13.84135 0.017407 -0.010934 0.015722 0.20772 7.14611 15.12153 -0.072315 -0.062732 -0.040369 0.25313 2.47980 14.55908 -0.171705 -0.106200 0.058483 3.81295 2.19582 15.12153 -0.072315 -0.062732 -0.040369 3.85837 7.43009 14.55908 -0.171705 -0.106200 0.058483 0.97798 1.16534 19.79258 -0.015592 0.055043 -0.062487 1.02625 7.07512 21.98824 0.001647 -0.124128 -0.074078 4.58321 6.11564 19.79258 -0.015592 0.055043 -0.062487 4.63148 2.12483 21.98824 0.001647 -0.124128 -0.074078 1.93719 0.01598 20.39267 0.017478 0.038742 -0.084122 1.99446 8.12056 21.33811 -0.065609 0.009685 0.249278 5.54242 4.96628 20.39267 0.017478 0.038742 -0.084122 5.59969 3.17026 21.33811 -0.065609 0.009685 0.249278 0.81961 4.77989 20.45807 -0.023870 0.057464 0.012227 1.12728 2.91654 22.56638 -0.048011 0.059840 0.027141 4.42485 -0.17040 20.45807 -0.023870 0.057464 0.012227 4.73252 7.86683 22.56638 -0.048011 0.059840 0.027141 1.74825 5.98038 19.89514 -0.066204 -0.039921 -0.003933 1.70682 1.89742 21.55209 -0.001201 -0.024074 -0.044372 5.35348 1.03008 19.89514 -0.066204 -0.039921 -0.003933 5.31205 6.84771 21.55209 -0.001201 -0.024074 -0.044372 2.43903 5.28563 23.69071 0.046777 0.016960 -0.058342 2.48795 3.04888 18.85755 -0.089057 0.025928 0.013643 6.04426 0.33534 23.69071 0.046777 0.016960 -0.058342 6.09318 7.99918 18.85755 -0.089057 0.025928 0.013643 0.31975 -0.12237 23.63966 0.104952 -0.074639 0.073041 0.46415 7.77344 18.99036 -0.109084 0.084550 0.109343 3.92499 4.82793 23.63966 0.104952 -0.074639 0.073041 4.06938 2.82315 18.99036 -0.109084 0.084550 0.109343 ----------------------------------------------------------------------------------- total drift: 0.019174 -0.009010 -0.003085 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.3076580043 eV energy without entropy= -504.2876246563 energy(sigma->0) = -504.29764133 d Force = 0.8516127E-02[ 0.254E-03, 0.168E-01] d Energy = 0.8354386E-02 0.162E-03 d Force = 0.1083135E+02[ 0.110E+02, 0.107E+02] d Ewald = 0.1083135E+02 0.440E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.8429588E-02 (-0.2317236E+00) number of electron 320.0000018 magnetization augmentation part 24.2543815 magnetization free energy = -0.499163439612E+03 energy without entropy= -0.499143279863E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4285709E-02 (-0.4656241E-02) number of electron 320.0000018 magnetization augmentation part 24.2549604 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0462 1.0462 free energy = -0.499167725321E+03 energy without entropy= -0.499147553523E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.3889449E-04 (-0.2584662E-03) number of electron 320.0000018 magnetization augmentation part 24.2558523 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8296 1.0817 0.5775 free energy = -0.499167686427E+03 energy without entropy= -0.499147818403E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.8503179E-03 (-0.1760894E-02) number of electron 320.0000018 magnetization augmentation part 24.2523301 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0207 1.8804 1.0300 0.1519 free energy = -0.499168536745E+03 energy without entropy= -0.499148782649E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.9984346E-03 (-0.4766424E-03) number of electron 320.0000018 magnetization augmentation part 24.2585503 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9119 2.0064 0.9978 0.4916 0.1519 free energy = -0.499167538310E+03 energy without entropy= -0.499147961109E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.4038375E-05 (-0.1712116E-04) number of electron 320.0000018 magnetization augmentation part 24.2585503 magnetization free energy = -0.499167542348E+03 energy without entropy= -0.499146995992E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5906 2 -41.5905 3 -44.6702 4 -44.6702 5 -99.8986 6 -96.0453 7 -99.8986 8 -96.0445 9 -79.6125 10 -75.7420 11 -79.6125 12 -75.7437 13 -79.8715 14 -75.4005 15 -79.8715 16 -75.3983 17 -79.2353 18 -76.1465 19 -79.2353 20 -76.1468 21 -79.6580 22 -76.0017 23 -79.6580 24 -76.0004 25 -78.3711 26 -77.0758 27 -78.3712 28 -77.0758 29 -78.7185 30 -76.5502 31 -78.7185 32 -76.5501 33 -77.4007 34 -77.4550 35 -77.4007 36 -77.4552 37 -80.6777 38 -80.7290 39 -80.6777 40 -80.7290 41 -80.5097 42 -80.8835 43 -80.5097 44 -80.8835 45 -81.6882 46 -79.8676 47 -81.6882 48 -79.8676 49 -42.2953 50 -39.6824 51 -42.2953 52 -39.6823 53 -42.1288 54 -40.1110 55 -42.1288 56 -40.1111 57 -42.4346 58 -39.7252 59 -42.4346 60 -39.7252 61 -42.5081 62 -39.8589 63 -42.5081 64 -39.8589 65 -41.1322 66 -39.7600 67 -41.1321 68 -39.7602 69 -40.2289 70 -41.1161 71 -40.2288 72 -41.1161 73 -43.4199 74 -44.5628 75 -43.4199 76 -44.5628 77 -43.9898 78 -43.6996 79 -43.9898 80 -43.6996 81 -43.6634 82 -44.9342 83 -43.6634 84 -44.9342 85 -43.6191 86 -43.9041 87 -43.6191 88 -43.9041 89 -45.5132 90 -43.2952 91 -45.5132 92 -43.2952 93 -45.4033 94 -43.0084 95 -45.4033 96 -43.0084 E-fermi : -1.8805 XC(G=0): -4.3599 alpha+bet : -3.1374 Fermi energy: -1.8805209346 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3351 2.00000 2 -28.3194 2.00000 3 -26.3622 2.00000 4 -26.3536 2.00000 5 -25.6775 2.00000 6 -25.6351 2.00000 7 -25.4723 2.00000 8 -25.3969 2.00000 9 -25.2262 2.00000 10 -25.1291 2.00000 11 -25.0385 2.00000 12 -25.0270 2.00000 13 -24.5329 2.00000 14 -24.5318 2.00000 15 -24.4437 2.00000 16 -24.4250 2.00000 17 -24.1710 2.00000 18 -24.1648 2.00000 19 -24.1407 2.00000 20 -24.1183 2.00000 21 -23.9961 2.00000 22 -23.9358 2.00000 23 -23.4490 2.00000 24 -23.4318 2.00000 25 -23.1252 2.00000 26 -23.1102 2.00000 27 -22.1694 2.00000 28 -22.1536 2.00000 29 -21.8508 2.00000 30 -21.8451 2.00000 31 -21.6020 2.00000 32 -21.5203 2.00000 33 -21.2312 2.00000 34 -21.1435 2.00000 35 -20.3717 2.00000 36 -20.3489 2.00000 37 -20.3102 2.00000 38 -20.2745 2.00000 39 -20.1088 2.00000 40 -20.0204 2.00000 41 -14.6543 2.00000 42 -14.2763 2.00000 43 -14.1787 2.00000 44 -14.1599 2.00000 45 -13.7196 2.00000 46 -13.4893 2.00000 47 -13.3312 2.00000 48 -13.2774 2.00000 49 -13.2213 2.00000 50 -12.9053 2.00000 51 -12.8849 2.00000 52 -12.6896 2.00000 53 -12.6352 2.00000 54 -12.5101 2.00000 55 -11.8110 2.00000 56 -11.6810 2.00000 57 -11.6202 2.00000 58 -11.4752 2.00000 59 -11.4148 2.00000 60 -11.4078 2.00000 61 -11.2555 2.00000 62 -11.2284 2.00000 63 -11.1469 2.00000 64 -11.0311 2.00000 65 -10.8405 2.00000 66 -10.8282 2.00000 67 -10.5939 2.00000 68 -10.5724 2.00000 69 -10.5065 2.00000 70 -10.4193 2.00000 71 -10.1660 2.00000 72 -10.1128 2.00000 73 -9.9948 2.00000 74 -9.9675 2.00000 75 -9.9533 2.00000 76 -9.9479 2.00000 77 -9.9267 2.00000 78 -9.7555 2.00000 79 -9.6301 2.00000 80 -9.6222 2.00000 81 -9.5833 2.00000 82 -9.4955 2.00000 83 -9.4640 2.00000 84 -9.4043 2.00000 85 -9.1472 2.00000 86 -8.6956 2.00000 87 -8.6708 2.00000 88 -8.5347 2.00000 89 -8.5068 2.00000 90 -8.4266 2.00000 91 -8.3813 2.00000 92 -8.3004 2.00000 93 -8.2657 2.00000 94 -8.1936 2.00000 95 -8.1917 2.00000 96 -8.1474 2.00000 97 -8.0911 2.00000 98 -8.0502 2.00000 99 -7.9714 2.00000 100 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1289660 Edisp (eV): -5.15239 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78046.87397 78007.86025-84612.38562 -160.51364 604.18553 30.74949 Hartree 82798.37119 82979.37089-77068.32829 -52.51413 289.02229 40.44968 E(xc) -1468.89703 -1470.30657 -1471.75114 -0.64410 1.65340 -0.09626 Local ************************157356.51914 184.57375 -817.64483 -77.94425 n-local -843.28988 -838.13919 -853.05782 -1.12888 2.95468 0.84450 augment 205.09309 212.89660 217.19142 1.80456 -4.95923 0.55368 Kinetic 6039.72953 6139.21636 6219.36184 27.10916 -74.81350 6.93146 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68534 -6.75131 -5.75066 0.03955 0.10959 -0.05054 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-.184E-01 -.617E+02 0.299E+02 -.230E+03 0.680E+02 -.335E+02 0.234E+03 -.618E+01 0.353E+01 -.439E+01 0.504E-02 -.152E-02 0.457E-03 -.305E+02 0.143E+02 -.169E+02 0.366E+02 -.162E+02 0.134E+02 -.611E+01 0.192E+01 0.366E+01 -.704E-03 -.140E-03 -.183E-01 -.617E+02 0.299E+02 -.230E+03 0.680E+02 -.335E+02 0.234E+03 -.618E+01 0.353E+01 -.439E+01 0.504E-02 -.151E-02 0.458E-03 -.305E+02 0.143E+02 -.169E+02 0.366E+02 -.162E+02 0.134E+02 -.611E+01 0.192E+01 0.366E+01 -.703E-03 -.441E-04 -.181E-01 ----------------------------------------------------------------------------------------------- 0.158E+02 0.813E+02 0.865E+02 -.171E-12 0.277E-12 -.931E-12 -.159E+02 -.812E+02 -.818E+02 0.586E-01 -.633E-01 -.473E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.08058 -0.09051 15.09389 0.001607 -0.040531 0.025249 3.52465 4.85978 15.09389 0.001607 -0.040531 0.025249 6.81167 9.11845 21.18181 -0.015260 -0.035091 0.044927 3.20643 4.16816 21.18181 -0.015260 -0.035091 0.044927 3.15352 8.09314 18.84595 0.126519 0.007763 -0.049895 3.86493 1.67611 12.54558 -0.201899 0.009844 0.158885 6.75876 3.14284 18.84595 0.126519 0.007763 -0.049895 0.25969 6.62641 12.54558 -0.201899 0.009844 0.158885 0.78437 2.31677 18.69971 0.009790 0.011662 -0.035465 6.42542 7.66373 12.37514 0.073071 -0.047068 0.025148 4.38960 7.26707 18.69971 0.009790 0.011662 -0.035465 2.82019 2.71344 12.37514 0.073071 -0.047068 0.025148 3.13864 8.62730 20.29366 -0.030080 0.103481 0.123461 3.82902 0.63276 11.54849 0.041882 0.005758 0.000426 6.74387 3.67700 20.29366 -0.030080 0.103481 0.123461 0.22378 5.58305 11.54849 0.041882 0.005758 0.000426 3.14517 9.23250 17.94969 -0.084950 -0.145880 -0.048634 3.63464 1.02769 13.96431 -0.005013 0.046836 -0.093443 6.75040 4.28221 17.94969 -0.084950 -0.145880 -0.048634 0.02941 5.97799 13.96431 -0.005013 0.046836 -0.093443 1.97873 7.18033 18.70758 -0.052521 0.028430 0.058962 5.21258 2.34599 12.64842 0.086816 0.027555 0.002485 5.58397 2.23004 18.70758 -0.052521 0.028430 0.058962 1.60735 7.29629 12.64842 0.086816 0.027555 0.002485 1.39845 0.78104 16.35748 -0.085947 -0.049364 -0.049996 5.37433 8.94605 14.34353 0.103829 -0.050180 -0.084088 5.00368 5.73133 16.35748 -0.085947 -0.049364 -0.049996 1.76909 3.99575 14.34353 0.103829 -0.050180 -0.084088 2.24921 4.91635 16.91731 -0.033133 -0.125444 -0.082838 4.84869 4.83377 13.61900 0.073680 0.080467 0.084702 5.85444 -0.03394 16.91731 -0.033133 -0.125444 -0.082838 1.24345 9.78407 13.61900 0.073680 0.080467 0.084702 0.56059 7.86066 15.75576 0.014087 0.050531 0.058188 6.64247 1.95274 14.72144 0.138144 0.053629 -0.047478 4.16582 2.91036 15.75576 0.014087 0.050531 0.058188 3.03723 6.90303 14.72144 0.138144 0.053629 -0.047478 1.13750 0.57727 20.60345 0.003658 -0.049806 0.003141 1.22300 8.02809 21.99019 0.070787 0.054267 -0.139638 4.74273 5.52757 20.60345 0.003658 -0.049806 0.003141 4.82824 3.07780 21.99019 0.070787 0.054267 -0.139638 1.60574 5.36210 20.67858 0.053519 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0.214849 5.54358 4.97135 20.38932 0.005646 0.032988 -0.072141 5.60145 3.17122 21.34042 -0.036991 0.024411 0.214849 0.81920 4.77787 20.46328 -0.032755 0.047123 0.011461 1.12616 2.91929 22.56639 -0.039946 0.058840 0.023576 4.42444 -0.17243 20.46328 -0.032755 0.047123 0.011461 4.73140 7.86958 22.56639 -0.039946 0.058840 0.023576 1.74367 5.97939 19.89868 -0.049808 -0.035737 -0.003297 1.70784 1.89738 21.55618 -0.006531 -0.024390 -0.049000 5.34891 1.02909 19.89868 -0.049808 -0.035737 -0.003297 5.31307 6.84767 21.55618 -0.006531 -0.024390 -0.049000 2.44131 5.28826 23.69001 0.026789 0.013829 -0.035065 2.48733 3.04810 18.85439 -0.071170 0.031883 0.036612 6.04655 0.33797 23.69001 0.026789 0.013829 -0.035065 6.09256 7.99840 18.85439 -0.071170 0.031883 0.036612 0.32178 -0.12552 23.64427 0.085751 -0.069465 0.070101 0.46319 7.77467 18.98953 -0.089091 0.081535 0.102375 3.92702 4.82478 23.64427 0.085751 -0.069465 0.070101 4.06843 2.82437 18.98953 -0.089091 0.081535 0.102375 ----------------------------------------------------------------------------------- total drift: 0.003337 0.002872 -0.003423 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.3199327230 eV energy without entropy= -504.2993863664 energy(sigma->0) = -504.30965954 d Force = 0.1233849E-01[ 0.108E-01, 0.138E-01] d Energy = 0.1227472E-01 0.638E-04 d Force = 0.1082242E+01[ 0.112E+01, 0.104E+01] d Ewald = 0.1082251E+01-0.877E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012275 1 .order -0.012338 -0.013838 -0.010839 (g-gl).g = 0.898E-01 g.g = 0.901E-01 gl.gl = 0.535E-01 g(Force) = 0.901E-01 g(Stress)= 0.000E+00 ortho = 0.484E-03 gamma = 1.67893 trial = 0.15223 opt step = 0.60892 (harmonic = 0.70223) maximal distance =0.02084551 next E = -504.339576 (d E = -0.03192) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1579581E-01 (-0.2081368E+01) number of electron 320.0000002 magnetization augmentation part 24.2443405 magnetization free energy = -0.499151742502E+03 energy without entropy= -0.499131155526E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.3862944E-01 (-0.4170268E-01) number of electron 320.0000002 magnetization augmentation part 24.2663211 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0121 1.0121 free energy = -0.499190371944E+03 energy without entropy= -0.499173032478E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.4958440E-02 (-0.1279719E-02) number of electron 320.0000003 magnetization augmentation part 24.2210824 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8007 1.1070 0.4944 free energy = -0.499195330384E+03 energy without entropy= -0.499174127764E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.7579857E-02 (-0.1733599E-02) number of electron 320.0000002 magnetization augmentation part 24.2589442 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0829 1.9120 0.9879 0.3488 free energy = -0.499187750527E+03 energy without entropy= -0.499169172730E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.2130849E-02 (-0.2036199E-02) number of electron 320.0000002 magnetization augmentation part 24.2430178 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8955 2.0330 0.9886 0.3677 0.1929 free energy = -0.499189881376E+03 energy without entropy= -0.499170413068E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.2219328E-02 (-0.1780477E-02) number of electron 320.0000002 magnetization augmentation part 24.2485191 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9480 2.1916 1.0142 1.0142 0.3579 0.1620 free energy = -0.499187662048E+03 energy without entropy= -0.499167451929E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1949807E-05 (-0.1163377E-03) number of electron 320.0000002 magnetization augmentation part 24.2543683 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9874 2.3528 1.1533 1.1533 0.7609 0.3430 0.1609 free energy = -0.499187660098E+03 energy without entropy= -0.499168367847E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1116757E-04 (-0.2133951E-04) number of electron 320.0000002 magnetization augmentation part 24.2543683 magnetization free energy = -0.499187671266E+03 energy without entropy= -0.499167010983E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5965 2 -41.5965 3 -44.6783 4 -44.6783 5 -99.8974 6 -96.0497 7 -99.8974 8 -96.0490 9 -79.6283 10 -75.7652 11 -79.6283 12 -75.7648 13 -79.8491 14 -75.3851 15 -79.8491 16 -75.3853 17 -79.2513 18 -76.1910 19 -79.2513 20 -76.1903 21 -79.6388 22 -75.9651 23 -79.6388 24 -75.9655 25 -78.3627 26 -77.0951 27 -78.3627 28 -77.0952 29 -78.7256 30 -76.5472 31 -78.7256 32 -76.5473 33 -77.4136 34 -77.4531 35 -77.4137 36 -77.4528 37 -80.6770 38 -80.7380 39 -80.6770 40 -80.7380 41 -80.5221 42 -80.8828 43 -80.5221 44 -80.8828 45 -81.6716 46 -79.8662 47 -81.6716 48 -79.8662 49 -42.2800 50 -39.7002 51 -42.2800 52 -39.7005 53 -42.1196 54 -40.1469 55 -42.1196 56 -40.1470 57 -42.4670 58 -39.7104 59 -42.4670 60 -39.7103 61 -42.4747 62 -39.8251 63 -42.4747 64 -39.8251 65 -41.1250 66 -39.7210 67 -41.1251 68 -39.7206 69 -40.2439 70 -41.1635 71 -40.2439 72 -41.1633 73 -43.3988 74 -44.5402 75 -43.3988 76 -44.5402 77 -43.9864 78 -43.7480 79 -43.9864 80 -43.7480 81 -43.6330 82 -44.9213 83 -43.6330 84 -44.9213 85 -43.6414 86 -43.9184 87 -43.6414 88 -43.9184 89 -45.5180 90 -43.2690 91 -45.5180 92 -43.2690 93 -45.3813 94 -43.0194 95 -45.3813 96 -43.0194 E-fermi : -1.8731 XC(G=0): -4.3567 alpha+bet : -3.1374 Fermi energy: -1.8731161946 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3148 2.00000 2 -28.2993 2.00000 3 -26.3423 2.00000 4 -26.3334 2.00000 5 -25.6740 2.00000 6 -25.6262 2.00000 7 -25.4866 2.00000 8 -25.4147 2.00000 9 -25.2323 2.00000 10 -25.1228 2.00000 11 -25.0472 2.00000 12 -25.0280 2.00000 13 -24.5312 2.00000 14 -24.5296 2.00000 15 -24.4499 2.00000 16 -24.4310 2.00000 17 -24.1802 2.00000 18 -24.1692 2.00000 19 -24.1375 2.00000 20 -24.1170 2.00000 21 -23.9597 2.00000 22 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-6.5544 2.00000 124 -6.4253 2.00000 125 -6.3254 2.00000 126 -6.1455 2.00000 127 -6.0503 2.00000 128 -6.0342 2.00000 129 -5.9465 2.00000 130 -5.9292 2.00000 131 -5.8835 2.00000 132 -5.8222 2.00000 133 -5.5581 2.00000 134 -5.5228 2.00000 135 -5.2432 2.00000 136 -5.2309 2.00000 137 -4.9831 2.00000 138 -4.9327 2.00000 139 -4.8341 2.00000 140 -4.7040 2.00000 141 -4.6032 2.00000 142 -4.4282 2.00000 143 -4.4203 2.00000 144 -4.3544 2.00000 145 -4.2337 2.00000 146 -4.2003 2.00000 147 -3.9622 2.00000 148 -3.9289 2.00000 149 -3.8067 2.00000 150 -3.8046 2.00000 151 -3.7084 2.00000 152 -3.7065 2.00000 153 -3.4614 2.00000 154 -3.4070 2.00000 155 -2.5064 2.00000 156 -2.4218 2.00000 157 -2.2296 2.00000 158 -2.1542 2.00000 159 -1.9389 1.93721 160 -1.9108 1.71378 161 -1.8964 1.49073 162 -0.7871 0.00000 163 -0.0625 0.00000 164 0.0307 0.00000 165 0.7123 0.00000 166 0.9610 0.00000 167 1.2843 0.00000 168 1.5664 0.00000 169 1.6656 0.00000 170 1.6704 0.00000 171 1.9780 0.00000 172 2.0128 0.00000 173 2.2617 0.00000 174 2.3897 0.00000 175 2.4567 0.00000 176 2.6822 0.00000 177 2.6986 0.00000 178 2.7964 0.00000 179 2.9200 0.00000 180 3.0124 0.00000 181 3.0178 0.00000 182 3.0949 0.00000 183 3.1085 0.00000 184 3.2505 0.00000 185 3.3422 0.00000 186 3.3850 0.00000 187 3.5911 0.00000 188 3.6084 0.00000 189 3.6848 0.00000 190 3.7522 0.00000 191 3.7929 0.00000 192 3.8532 0.00000 193 3.9824 0.00000 194 4.0076 0.00000 195 4.1698 0.00000 196 4.2132 0.00000 197 4.2498 0.00000 198 4.3354 0.00000 199 4.4182 0.00000 200 4.4885 0.00000 201 4.4959 0.00000 202 4.7766 0.00000 203 4.8201 0.00000 204 4.8334 0.00000 205 4.8415 0.00000 206 4.8866 0.00000 207 5.1224 0.00000 208 5.1662 0.00000 209 5.2467 0.00000 210 5.2984 0.00000 211 5.3251 0.00000 212 5.3488 0.00000 213 5.3598 0.00000 214 5.4879 0.00000 215 5.5407 0.00000 216 5.5653 0.00000 217 5.6307 0.00000 218 5.6500 0.00000 219 5.7000 0.00000 220 5.7508 0.00000 221 5.7597 0.00000 222 5.7864 0.00000 223 5.8538 0.00000 224 5.8684 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3088 2.00000 2 -28.3010 2.00000 3 -26.3398 2.00000 4 -26.3354 2.00000 5 -25.6641 2.00000 6 -25.6411 2.00000 7 -25.4646 2.00000 8 -25.4302 2.00000 9 -25.2097 2.00000 10 -25.1503 2.00000 11 -25.0551 2.00000 12 -25.0437 2.00000 13 -24.5742 2.00000 14 -24.5679 2.00000 15 -24.4444 2.00000 16 -24.4350 2.00000 17 -24.2372 2.00000 18 -24.2310 2.00000 19 -24.0349 2.00000 20 -24.0133 2.00000 21 -23.9311 2.00000 22 -23.8837 2.00000 23 -23.4512 2.00000 24 -23.4429 2.00000 25 -23.1113 2.00000 26 -23.1033 2.00000 27 -22.1685 2.00000 28 -22.1601 2.00000 29 -21.8822 2.00000 30 -21.8772 2.00000 31 -21.5797 2.00000 32 -21.5360 2.00000 33 -21.1902 2.00000 34 -21.1495 2.00000 35 -20.3472 2.00000 36 -20.3270 2.00000 37 -20.3073 2.00000 38 -20.2958 2.00000 39 -20.1207 2.00000 40 -20.0777 2.00000 41 -14.6249 2.00000 42 -14.4684 2.00000 43 -14.1826 2.00000 44 -14.1735 2.00000 45 -13.6640 2.00000 46 -13.5536 2.00000 47 -13.3182 2.00000 48 -13.2608 2.00000 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----------------------------------------------------------------------------------------------- 0.154E+02 0.808E+02 0.887E+02 -.142E-13 -.348E-12 -.430E-11 -.155E+02 -.807E+02 -.819E+02 0.769E-01 -.357E-01 -.682E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.07794 -0.08885 15.09316 -0.006507 -0.040587 0.032069 3.52730 4.86145 15.09316 -0.006507 -0.040587 0.032069 6.81808 9.11529 21.17945 -0.050724 -0.010081 0.056456 3.21284 4.16500 21.17945 -0.050724 -0.010081 0.056456 3.15628 8.09826 18.84325 0.045266 -0.075682 0.132982 3.85961 1.67220 12.54971 0.130652 -0.024033 -0.017636 6.76152 3.14796 18.84325 0.045266 -0.075682 0.132982 0.25438 6.62250 12.54971 0.130652 -0.024033 -0.017636 0.78486 2.31982 18.68287 -0.011505 0.025374 0.043847 6.42759 7.66067 12.37213 -0.044245 0.035683 0.025367 4.39010 7.27011 18.68287 -0.011505 0.025374 0.043847 2.82236 2.71038 12.37213 -0.044245 0.035683 0.025367 3.15163 8.63513 20.29646 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0.003821 5.31613 6.84755 21.56846 -0.023621 -0.022977 -0.061863 2.44818 5.29616 23.68794 -0.003699 0.004693 0.015737 2.48546 3.04576 18.84491 -0.018747 0.050805 0.105999 6.05341 0.34586 23.68794 -0.003699 0.004693 0.015737 6.09070 7.99606 18.84491 -0.018747 0.050805 0.105999 0.32787 -0.13497 23.65808 0.018282 -0.049692 0.051215 0.46033 7.77835 18.98704 -0.029881 0.073441 0.082724 3.93310 4.81533 23.65808 0.018282 -0.049692 0.051215 4.06557 2.82806 18.98704 -0.029881 0.073441 0.082724 ----------------------------------------------------------------------------------- total drift: -0.003276 0.004395 -0.015189 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.3390444462 eV energy without entropy= -504.3183841640 energy(sigma->0) = -504.32871431 d Force = 0.1909425E-01[ 0.567E-02, 0.325E-01] d Energy = 0.1911172E-01-0.175E-04 d Force = 0.3756857E+01[ 0.414E+01, 0.337E+01] d Ewald = 0.3757232E+01-0.375E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8154086E-03 (-0.9305367E-01) number of electron 319.9999998 magnetization augmentation part 24.2493912 magnetization free energy = -0.499186844689E+03 energy without entropy= -0.499167045061E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1851136E-02 (-0.1869091E-02) number of electron 319.9999998 magnetization augmentation part 24.2420446 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9059 0.9059 free energy = -0.499188695826E+03 energy without entropy= -0.499167852157E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1200040E-02 (-0.1326167E-03) number of electron 319.9999998 magnetization augmentation part 24.2684899 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6443 1.0800 0.2085 free energy = -0.499189895865E+03 energy without entropy= -0.499174236406E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1418275E-02 (-0.6855949E-04) number of electron 319.9999998 magnetization augmentation part 24.2464124 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0281 1.8785 1.0176 0.1882 free energy = -0.499188477591E+03 energy without entropy= -0.499168150426E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.1596613E-04 (-0.3320763E-04) number of electron 319.9999998 magnetization augmentation part 24.2464124 magnetization free energy = -0.499188493557E+03 energy without entropy= -0.499168543545E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6006 2 -41.6005 3 -44.6772 4 -44.6772 5 -99.8968 6 -96.0539 7 -99.8968 8 -96.0552 9 -79.6285 10 -75.7793 11 -79.6285 12 -75.7760 13 -79.8421 14 -75.3847 15 -79.8421 16 -75.3889 17 -79.2547 18 -76.2009 19 -79.2547 20 -76.2009 21 -79.6367 22 -75.9628 23 -79.6367 24 -75.9658 25 -78.3619 26 -77.1041 27 -78.3619 28 -77.1040 29 -78.7287 30 -76.5499 31 -78.7287 32 -76.5501 33 -77.4170 34 -77.4539 35 -77.4170 36 -77.4539 37 -80.6772 38 -80.7396 39 -80.6772 40 -80.7396 41 -80.5184 42 -80.8776 43 -80.5184 44 -80.8776 45 -81.6656 46 -79.8656 47 -81.6656 48 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0.00000 166 0.9629 0.00000 167 1.2873 0.00000 168 1.5703 0.00000 169 1.6710 0.00000 170 1.6719 0.00000 171 1.9778 0.00000 172 2.0165 0.00000 173 2.2646 0.00000 174 2.3905 0.00000 175 2.4586 0.00000 176 2.6819 0.00000 177 2.7002 0.00000 178 2.7952 0.00000 179 2.9183 0.00000 180 3.0128 0.00000 181 3.0149 0.00000 182 3.0936 0.00000 183 3.1093 0.00000 184 3.2525 0.00000 185 3.3408 0.00000 186 3.3865 0.00000 187 3.5917 0.00000 188 3.6081 0.00000 189 3.6873 0.00000 190 3.7559 0.00000 191 3.7938 0.00000 192 3.8526 0.00000 193 3.9883 0.00000 194 4.0104 0.00000 195 4.1669 0.00000 196 4.2164 0.00000 197 4.2514 0.00000 198 4.3410 0.00000 199 4.4244 0.00000 200 4.4904 0.00000 201 4.4994 0.00000 202 4.7770 0.00000 203 4.8215 0.00000 204 4.8353 0.00000 205 4.8472 0.00000 206 4.8905 0.00000 207 5.1223 0.00000 208 5.1690 0.00000 209 5.2476 0.00000 210 5.3020 0.00000 211 5.3321 0.00000 212 5.3485 0.00000 213 5.3640 0.00000 214 5.4898 0.00000 215 5.5397 0.00000 216 5.5641 0.00000 217 5.6309 0.00000 218 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energy(sigma->0) = -504.32966986 d Force = 0.5639313E-03[-0.710E-04, 0.120E-02] d Energy = 0.6004156E-03-0.365E-04 d Force = 0.8917581E+00[ 0.909E+00, 0.875E+00] d Ewald = 0.8917617E+00-0.358E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.5554799E-02 (-0.2135295E+00) number of electron 319.9999996 magnetization augmentation part 24.2521682 magnetization free energy = -0.499194032390E+03 energy without entropy= -0.499174441953E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.5753494E-02 (-0.5571300E-02) number of electron 319.9999996 magnetization augmentation part 24.2358117 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5008 0.5008 free energy = -0.499199785883E+03 energy without entropy= -0.499179404401E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.2241441E-02 (-0.8944226E-02) number of electron 319.9999996 magnetization augmentation part 24.2580857 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6635 1.1183 0.2087 free energy = -0.499202027325E+03 energy without entropy= -0.499184793405E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.3332637E-02 (-0.8387339E-03) number of electron 319.9999996 magnetization augmentation part 24.2687759 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5655 1.2019 0.2474 0.2474 free energy = -0.499198694687E+03 energy without entropy= -0.499182654469E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.8855243E-03 (-0.1667115E-03) number of electron 319.9999996 magnetization augmentation part 24.2465727 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8866 2.1683 0.9789 0.2263 0.1729 free energy = -0.499197809163E+03 energy without entropy= -0.499177528533E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4490222E-03 (-0.1813442E-02) number of electron 319.9999996 magnetization augmentation part 24.2433386 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8922 2.2552 0.9932 0.7981 0.2477 0.1667 free energy = -0.499198258185E+03 energy without entropy= -0.499177777485E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.7015002E-03 (-0.9909496E-03) number of electron 319.9999996 magnetization augmentation part 24.2532107 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9294 2.3311 1.1417 1.1417 0.5436 0.2519 0.1663 free energy = -0.499197556685E+03 energy without entropy= -0.499178024586E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.7914756E-04 (-0.2065828E-04) number of electron 319.9999996 magnetization augmentation part 24.2532107 magnetization free energy = -0.499197477538E+03 energy without entropy= -0.499177548430E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5980 2 -41.5981 3 -44.6788 4 -44.6788 5 -99.8880 6 -96.0525 7 -99.8880 8 -96.0509 9 -79.6333 10 -75.7608 11 -79.6333 12 -75.7640 13 -79.8463 14 -75.4045 15 -79.8463 16 -75.4000 17 -79.2225 18 -76.1894 19 -79.2225 20 -76.1890 21 -79.6234 22 -75.9762 23 -79.6234 24 -75.9733 25 -78.3507 26 -77.1010 27 -78.3506 28 -77.1012 29 -78.7226 30 -76.5543 31 -78.7227 32 -76.5542 33 -77.4124 34 -77.4521 35 -77.4126 36 -77.4518 37 -80.6813 38 -80.7411 39 -80.6813 40 -80.7411 41 -80.5229 42 -80.8784 43 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0.672E+02 -.333E+02 0.235E+03 -.608E+01 0.349E+01 -.446E+01 -.106E-02 0.616E-03 -.628E-03 -.312E+02 0.144E+02 -.171E+02 0.375E+02 -.163E+02 0.134E+02 -.621E+01 0.194E+01 0.367E+01 -.285E-03 0.215E-03 0.596E-02 ----------------------------------------------------------------------------------------------- 0.153E+02 0.787E+02 0.807E+02 -.142E-13 0.142E-12 -.139E-11 -.153E+02 -.787E+02 -.820E+02 0.474E-02 0.199E-01 0.128E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.07674 -0.08855 15.09323 -0.006523 -0.040803 0.031226 3.52849 4.86175 15.09323 -0.006523 -0.040803 0.031226 6.82048 9.11368 21.17902 -0.056677 -0.003467 0.047868 3.21525 4.16339 21.17902 -0.056677 -0.003467 0.047868 3.15799 8.09956 18.84412 -0.024541 0.044320 0.029835 3.85951 1.66979 12.55071 0.085371 0.077956 0.011561 6.76323 3.14927 18.84412 -0.024541 0.044320 0.029835 0.25428 6.62008 12.55071 0.085371 0.077956 0.011561 0.78489 2.32167 18.67543 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-0.031111 0.048246 -0.004259 6.84580 0.27274 23.11766 0.041096 -0.046988 -0.071685 6.84036 8.03778 19.47773 -0.031111 0.048246 -0.004259 1.11639 1.39278 17.06228 -0.004638 -0.000653 -0.040095 5.68124 8.44075 13.49016 0.072598 0.005137 0.050081 4.72163 6.34308 17.06228 -0.004638 -0.000653 -0.040095 2.07600 3.49045 13.49016 0.072598 0.005137 0.050081 2.02695 0.16594 16.79266 0.005993 0.017333 -0.032534 4.69386 9.63747 14.07933 0.036545 0.036780 -0.054526 5.63218 5.11623 16.79266 0.005993 0.017333 -0.032534 1.08863 4.68717 14.07933 0.036545 0.036780 -0.054526 1.44691 4.53665 16.51039 -0.031319 -0.043961 0.009967 5.74777 5.27557 13.73959 -0.058483 -0.020632 -0.013872 5.05215 9.48694 16.51039 -0.031319 -0.043961 0.009967 2.14254 0.32527 13.73959 -0.058483 -0.020632 -0.013872 1.97107 5.80376 17.23345 0.015952 -0.009124 -0.048825 4.98043 4.04621 13.03509 -0.007178 0.022000 0.050747 5.57630 0.85347 17.23345 0.015952 -0.009124 -0.048825 1.37520 8.99650 13.03509 -0.007178 0.022000 0.050747 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0.028588 0.016795 4.72653 7.88241 22.56631 0.044086 0.035720 -0.025122 1.72332 5.97466 19.91460 0.023889 -0.013111 -0.003174 1.71205 1.89692 21.57365 -0.015635 0.018269 -0.042006 5.32856 1.02436 19.91460 0.023889 -0.013111 -0.003174 5.31728 6.84722 21.57365 -0.015635 0.018269 -0.042006 2.45158 5.30005 23.68715 0.072269 -0.003705 -0.036701 2.48445 3.04531 18.84181 -0.042894 0.053010 0.078903 6.05681 0.34976 23.68715 0.072269 -0.003705 -0.036701 6.08969 7.99561 18.84181 -0.042894 0.053010 0.078903 0.33080 -0.14013 23.66535 -0.028092 -0.029285 0.015586 0.45870 7.78106 18.98683 0.022769 0.057474 0.042172 3.93604 4.81017 23.66535 -0.028092 -0.029285 0.015586 4.06393 2.83077 18.98683 0.022769 0.057474 0.042172 ----------------------------------------------------------------------------------- total drift: 0.002586 0.002962 0.015411 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.3483900631 eV energy without entropy= -504.3284609551 energy(sigma->0) = -504.33842551 d Force = 0.8596186E-02[ 0.557E-02, 0.116E-01] d Energy = 0.8745201E-02-0.149E-03 d Force =-0.1063119E+02[-0.106E+02,-0.107E+02] d Ewald =-0.1063118E+02-0.825E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008745 1 .order -0.008596 -0.011623 -0.005570 (g-gl).g = 0.436E-01 g.g = 0.446E-01 gl.gl = 0.901E-01 g(Force) = 0.446E-01 g(Stress)= 0.000E+00 ortho =-0.736E-03 gamma = 0.48358 trial = 0.26287 opt step = 0.50475 (harmonic = 0.50475) maximal distance =0.00854891 next E = -504.350804 (d E = -0.01116) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2275002E-03 (-0.1807181E+00) number of electron 319.9999995 magnetization augmentation part 24.2538692 magnetization free energy = -0.499197329185E+03 energy without entropy= -0.499177642007E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3767674E-02 (-0.3746231E-02) number of electron 319.9999996 magnetization augmentation part 24.2394212 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8483 0.8483 free energy = -0.499201096859E+03 energy without entropy= -0.499179735103E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.2852468E-02 (-0.3485816E-03) number of electron 319.9999995 magnetization augmentation part 24.2833442 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6796 1.1425 0.2167 free energy = -0.499203949327E+03 energy without entropy= -0.499191559719E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.3667157E-02 (-0.1492707E-03) number of electron 319.9999995 magnetization augmentation part 24.2481912 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0504 1.9791 0.9741 0.1978 free energy = -0.499200282170E+03 energy without entropy= -0.499179659997E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.3963106E-03 (-0.4236207E-03) number of electron 319.9999995 magnetization augmentation part 24.2530526 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8670 2.1176 0.9824 0.2015 0.1664 free energy = -0.499200678481E+03 energy without entropy= -0.499181058048E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.4262802E-03 (-0.3638180E-03) number of electron 319.9999995 magnetization augmentation part 24.2533991 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8891 2.2239 0.9360 0.9360 0.1951 0.1543 free energy = -0.499200252201E+03 energy without entropy= -0.499180381619E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1339383E-04 (-0.8232064E-05) number of electron 319.9999995 magnetization augmentation part 24.2533991 magnetization free energy = -0.499200238807E+03 energy without entropy= -0.499180126988E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5950 2 -41.5950 3 -44.6803 4 -44.6803 5 -99.8802 6 -96.0498 7 -99.8802 8 -96.0492 9 -79.6363 10 -75.7465 11 -79.6363 12 -75.7465 13 -79.8509 14 -75.4123 15 -79.8509 16 -75.4127 17 -79.1924 18 -76.1807 19 -79.1924 20 -76.1804 21 -79.6124 22 -75.9811 23 -79.6124 24 -75.9813 25 -78.3394 26 -77.0996 27 -78.3394 28 -77.0997 29 -78.7173 30 -76.5584 31 -78.7173 32 -76.5585 33 -77.4089 34 -77.4499 35 -77.4089 36 -77.4498 37 -80.6867 38 -80.7450 39 -80.6867 40 -80.7450 41 -80.5255 42 -80.8796 43 -80.5255 44 -80.8796 45 -81.6609 46 -79.8639 47 -81.6609 48 -79.8639 49 -42.2538 50 -39.7297 51 -42.2538 52 -39.7297 53 -42.0730 54 -40.1352 55 -42.0730 56 -40.1353 57 -42.4470 58 -39.7691 59 -42.4470 60 -39.7691 61 -42.4840 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----------------------------------------------------------------------------------------------- 0.151E+02 0.770E+02 0.823E+02 -.604E-12 0.213E-13 -.165E-11 -.151E+02 -.770E+02 -.821E+02 0.501E-01 0.121E-01 -.152E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.07616 -0.08860 15.09344 -0.005349 -0.040864 0.029298 3.52908 4.86170 15.09344 -0.005349 -0.040864 0.029298 6.82145 9.11282 21.17909 -0.055682 -0.002016 0.039862 3.21621 4.16252 21.17909 -0.055682 -0.002016 0.039862 3.15903 8.09977 18.84545 -0.073188 0.170332 -0.101829 3.86045 1.66833 12.55083 -0.016039 0.187813 0.103083 6.76426 3.14948 18.84545 -0.073188 0.170332 -0.101829 0.25522 6.61862 12.55083 -0.016039 0.187813 0.103083 0.78482 2.32279 18.67186 0.031989 -0.013272 0.114588 6.42769 7.65952 12.37071 0.047120 -0.052518 0.021156 4.39006 7.27308 18.67186 0.031989 -0.013272 0.114588 2.82246 2.70923 12.37071 0.047120 -0.052518 0.021156 3.16068 8.64089 20.29676 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1.24866 9.79008 13.62149 -0.099435 -0.122331 -0.004380 0.55794 7.85798 15.76422 0.002636 -0.007657 -0.035478 6.63917 1.95668 14.72627 -0.042823 -0.106712 -0.040839 4.16317 2.90768 15.76422 0.002636 -0.007657 -0.035478 3.03394 6.90698 14.72627 -0.042823 -0.106712 -0.040839 1.13449 0.58623 20.59241 0.014877 0.035104 -0.038968 1.22034 8.01228 21.97173 -0.051319 -0.135342 0.004910 4.73973 5.53652 20.59241 0.014877 0.035104 -0.038968 4.82557 3.06198 21.97173 -0.051319 -0.135342 0.004910 1.60234 5.36067 20.70206 -0.011446 -0.039523 0.001181 1.95860 2.69756 22.12883 -0.032286 -0.012384 -0.052079 5.20758 0.41038 20.70206 -0.011446 -0.039523 0.001181 5.56384 7.64786 22.12883 -0.032286 -0.012384 -0.052079 3.24412 5.21976 23.11750 -0.000477 -0.048191 0.000604 3.23406 3.08857 19.47532 -0.036061 0.068399 0.074654 6.84936 0.26946 23.11750 -0.000477 -0.048191 0.000604 6.83930 8.03886 19.47532 -0.036061 0.068399 0.074654 1.11552 1.39323 17.06112 -0.003748 -0.007843 -0.050887 5.68114 8.43971 13.49008 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7.14840 15.13269 -0.008290 0.004535 0.030279 0.24760 2.47238 14.55747 0.038672 0.043119 0.026026 3.79213 2.19810 15.13269 -0.008290 0.004535 0.030279 3.85284 7.42267 14.55747 0.038672 0.043119 0.026026 0.97615 1.19084 19.78637 -0.025224 -0.024133 -0.004659 1.04620 7.04804 21.92477 0.004589 0.011888 -0.054785 4.58138 6.14114 19.78637 -0.025224 -0.024133 -0.004659 4.65144 2.09775 21.92477 0.004589 0.011888 -0.054785 1.94334 0.04800 20.37104 0.014600 -0.034215 -0.047576 2.00681 8.12838 21.35492 0.114445 0.079765 0.023817 5.54858 4.99829 20.37104 0.014600 -0.034215 -0.047576 5.61205 3.17808 21.35492 0.114445 0.079765 0.023817 0.81551 4.76756 20.49077 -0.001689 0.043658 0.024903 1.12056 2.93472 22.56621 0.073823 0.029650 -0.038045 4.42075 -0.18274 20.49077 -0.001689 0.043658 0.024903 4.72580 7.88502 22.56621 0.073823 0.029650 -0.038045 1.71989 5.97361 19.91739 0.039163 -0.002588 -0.010548 1.71251 1.89664 21.57604 -0.004527 0.055047 -0.020530 5.32513 1.02331 19.91739 0.039163 -0.002588 -0.010548 5.31774 6.84693 21.57604 -0.004527 0.055047 -0.020530 2.45338 5.30210 23.68682 0.133856 -0.009931 -0.085626 2.48389 3.04535 18.84079 -0.075684 0.051262 0.040001 6.05861 0.35180 23.68682 0.133856 -0.009931 -0.085626 6.08912 7.99565 18.84079 -0.075684 0.051262 0.040001 0.33232 -0.14304 23.66936 -0.050440 -0.017089 -0.007456 0.45776 7.78284 18.98711 0.060360 0.044278 0.008646 3.93755 4.80726 23.66936 -0.050440 -0.017089 -0.007456 4.06299 2.83255 18.98711 0.060360 0.044278 0.008646 ----------------------------------------------------------------------------------- total drift: 0.006577 0.000310 0.005642 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.3509427366 eV energy without entropy= -504.3308309179 energy(sigma->0) = -504.34088683 d Force = 0.2521545E-02[-0.820E-04, 0.513E-02] d Energy = 0.2552674E-02-0.311E-04 d Force =-0.9728638E+01[-0.970E+01,-0.975E+01] d Ewald =-0.9728630E+01-0.807E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.5230511E-02 (-0.2767727E+00) number of electron 319.9999994 magnetization augmentation part 24.2580303 magnetization free energy = -0.499205482711E+03 energy without entropy= -0.499185342331E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4936661E-02 (-0.5553289E-02) number of electron 319.9999994 magnetization augmentation part 24.2553040 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1253 1.1253 free energy = -0.499210419372E+03 energy without entropy= -0.499190049091E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1263206E-03 (-0.1090064E-03) number of electron 319.9999994 magnetization augmentation part 24.2656166 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0036 1.2780 0.7292 free energy = -0.499210293051E+03 energy without entropy= -0.499191564117E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.8616020E-03 (-0.1209738E-03) number of electron 319.9999994 magnetization augmentation part 24.2418046 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0616 1.9677 1.0068 0.2104 free energy = -0.499211154653E+03 energy without entropy= -0.499189633213E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1029428E-02 (-0.2065416E-03) number of electron 319.9999994 magnetization augmentation part 24.2555905 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8625 2.0179 0.9981 0.2170 0.2170 free energy = -0.499210125225E+03 energy without entropy= -0.499189721402E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.6335259E-04 (-0.1901944E-03) number of electron 319.9999994 magnetization augmentation part 24.2567243 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9260 2.2528 1.0110 1.0110 0.2155 0.1400 free energy = -0.499210061873E+03 energy without entropy= -0.499189785104E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.2283503E-04 (-0.1711541E-04) number of electron 319.9999994 magnetization augmentation part 24.2567243 magnetization free energy = -0.499210039038E+03 energy without entropy= -0.499190021648E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5951 2 -41.5951 3 -44.6764 4 -44.6764 5 -99.8745 6 -96.0506 7 -99.8745 8 -96.0502 9 -79.6185 10 -75.7554 11 -79.6185 12 -75.7558 13 -79.8512 14 -75.3991 15 -79.8512 16 -75.3983 17 -79.2057 18 -76.1754 19 -79.2057 20 -76.1754 21 -79.5990 22 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0.401E-02 -.607E+02 0.297E+02 -.231E+03 0.666E+02 -.332E+02 0.236E+03 -.601E+01 0.347E+01 -.452E+01 -.122E-02 0.772E-03 -.655E-03 -.316E+02 0.144E+02 -.173E+02 0.379E+02 -.163E+02 0.136E+02 -.626E+01 0.194E+01 0.365E+01 0.124E-03 -.832E-04 0.364E-02 -.607E+02 0.297E+02 -.231E+03 0.666E+02 -.332E+02 0.236E+03 -.601E+01 0.347E+01 -.452E+01 -.122E-02 0.775E-03 -.655E-03 -.316E+02 0.144E+02 -.173E+02 0.379E+02 -.163E+02 0.136E+02 -.626E+01 0.194E+01 0.365E+01 0.122E-03 -.625E-04 0.370E-02 ----------------------------------------------------------------------------------------------- 0.146E+02 0.764E+02 0.810E+02 0.334E-12 -.252E-12 -.172E-11 -.146E+02 -.764E+02 -.822E+02 -.771E-02 -.233E-01 0.118E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.07556 -0.08927 15.09412 -0.009574 -0.038377 0.024175 3.52968 4.86103 15.09412 -0.009574 -0.038377 0.024175 6.82174 9.11177 21.17976 -0.042223 -0.000988 0.029090 3.21650 4.16148 21.17976 -0.042223 -0.000988 0.029090 3.15914 8.10257 18.84547 -0.033886 0.004935 -0.048831 3.86130 1.66944 12.55251 -0.071411 0.015182 0.028048 6.76437 3.15227 18.84547 -0.033886 0.004935 -0.048831 0.25607 6.61974 12.55251 -0.071411 0.015182 0.028048 0.78522 2.32389 18.66942 -0.009276 0.023050 0.120403 6.42820 7.65845 12.37059 0.023318 -0.015209 0.020556 4.39046 7.27418 18.66942 -0.009276 0.023050 0.120403 2.82296 2.70816 12.37059 0.023318 -0.015209 0.020556 3.16432 8.64308 20.29617 0.009986 0.018939 -0.002303 3.83460 0.62570 11.55580 0.021932 -0.009072 0.009961 6.76955 3.69278 20.29617 0.009986 0.018939 -0.002303 0.22937 5.57599 11.55580 0.021932 -0.009072 0.009961 3.13278 9.23648 17.94413 -0.032874 -0.058031 -0.025521 3.62341 1.02660 13.96646 0.012900 -0.009782 0.029208 6.73802 4.28618 17.94413 -0.032874 -0.058031 -0.025521 0.01818 5.97690 13.96646 0.012900 -0.009782 0.029208 1.97762 7.19634 18.72659 -0.001025 -0.025268 0.113630 5.21172 2.33623 12.66084 0.062602 0.053956 0.003529 5.58285 2.24605 18.72659 -0.001025 -0.025268 0.113630 1.60649 7.28653 12.66084 0.062602 0.053956 0.003529 1.39500 0.77466 16.35738 -0.032457 -0.048975 0.008270 5.38632 8.94511 14.33200 -0.052270 0.076224 0.064230 5.00023 5.72496 16.35738 -0.032457 -0.048975 0.008270 1.78109 3.99482 14.33200 -0.052270 0.076224 0.064230 2.24645 4.92171 16.91797 -0.028094 -0.044913 -0.066501 4.85458 4.83873 13.62184 -0.142143 -0.064999 0.050694 5.85169 -0.02859 16.91797 -0.028094 -0.044913 -0.066501 1.24935 9.78903 13.62184 -0.142143 -0.064999 0.050694 0.55751 7.85744 15.76504 -0.000950 0.004840 -0.027607 6.63810 1.95507 14.72621 0.015590 -0.071262 -0.035685 4.16274 2.90715 15.76504 -0.000950 0.004840 -0.027607 3.03286 6.90536 14.72621 0.015590 -0.071262 -0.035685 1.13493 0.58818 20.58910 -0.001531 0.017118 0.014770 1.21936 8.00730 21.96808 -0.015160 -0.074513 0.002109 4.74016 5.53848 20.58910 -0.001531 0.017118 0.014770 4.82459 3.05701 21.96808 -0.015160 -0.074513 0.002109 1.60230 5.35987 20.70619 -0.033648 -0.030480 -0.014254 1.95915 2.69891 22.13041 -0.030722 -0.031260 -0.063054 5.20753 0.40957 20.70619 -0.033648 -0.030480 -0.014254 5.56439 7.64921 22.13041 -0.030722 -0.031260 -0.063054 3.24826 5.21521 23.11732 0.010698 -0.046937 0.014082 3.23228 3.09086 19.47363 -0.004463 0.071253 0.106835 6.85350 0.26491 23.11732 0.010698 -0.046937 0.014082 6.83752 8.04115 19.47363 -0.004463 0.071253 0.106835 1.11445 1.39364 17.05900 -0.010255 0.001845 -0.038393 5.68239 8.43824 13.49005 0.089135 -0.011919 -0.003003 4.71968 6.34393 17.05900 -0.010255 0.001845 -0.038393 2.07715 3.48794 13.49005 0.089135 -0.011919 -0.003003 2.02482 0.16504 16.79575 -0.015518 0.031772 -0.049549 4.69405 9.63573 14.07690 0.055359 0.024152 -0.049525 5.63006 5.11534 16.79575 -0.015518 0.031772 -0.049549 1.08881 4.68543 14.07690 0.055359 0.024152 -0.049525 1.44939 4.53462 16.50539 -0.020381 -0.030678 0.025064 5.74684 5.27392 13.74204 0.064846 0.034932 -0.010438 5.05462 9.48492 16.50539 -0.020381 -0.030678 0.025064 2.14161 0.32363 13.74204 0.064846 0.034932 -0.010438 1.96556 5.80508 17.22795 -0.004332 0.047421 -0.031043 4.98037 4.04792 13.03714 0.013108 -0.042084 -0.008415 5.57079 0.85478 17.22795 -0.004332 0.047421 -0.031043 1.37513 8.99821 13.03714 0.013108 -0.042084 -0.008415 1.52024 7.75760 15.56261 -0.013296 0.022088 -0.027672 6.08383 2.05133 13.84087 -0.000889 0.014194 0.025311 5.12547 2.80730 15.56261 -0.013296 0.022088 -0.027672 2.47860 7.00162 13.84087 -0.000889 0.014194 0.025311 0.18355 7.14877 15.13497 -0.005149 -0.008352 0.022092 0.24731 2.47209 14.55798 -0.009869 0.012668 0.033632 3.78878 2.19847 15.13497 -0.005149 -0.008352 0.022092 3.85254 7.42239 14.55798 -0.009869 0.012668 0.033632 0.97520 1.19396 19.78559 -0.028519 -0.003671 -0.039886 1.04894 7.04343 21.91429 0.005726 -0.026203 -0.064247 4.58044 6.14425 19.78559 -0.028519 -0.003671 -0.039886 4.65418 2.09313 21.91429 0.005726 -0.026203 -0.064247 1.94401 0.05224 20.36693 0.028698 -0.048220 -0.050349 2.01088 8.13147 21.35869 0.082736 0.061448 0.022977 5.54924 5.00254 20.36693 0.028698 -0.048220 -0.050349 5.61611 3.18117 21.35869 0.082736 0.061448 0.022977 0.81426 4.76656 20.49592 0.010805 0.042158 0.026984 1.12082 2.93821 22.56552 0.065075 0.030526 -0.032846 4.41950 -0.18373 20.49592 0.010805 0.042158 0.026984 4.72605 7.88851 22.56552 0.065075 0.030526 -0.032846 1.71648 5.97234 19.92047 0.055716 -0.000090 -0.001734 1.71297 1.89713 21.57851 -0.003792 0.064665 -0.019862 5.32172 1.02205 19.92047 0.055716 -0.000090 -0.001734 5.31821 6.84743 21.57851 -0.003792 0.064665 -0.019862 2.45748 5.30433 23.68516 0.119926 -0.005816 -0.085665 2.48209 3.04617 18.84021 -0.093694 0.047214 0.016682 6.06271 0.35404 23.68516 0.119926 -0.005816 -0.085665 6.08733 7.99646 18.84021 -0.093694 0.047214 0.016682 0.33333 -0.14669 23.67393 -0.050033 -0.017208 -0.020543 0.45756 7.78558 18.98757 0.049278 0.043727 0.004593 3.93857 4.80361 23.67393 -0.050033 -0.017208 -0.020543 4.06280 2.83528 18.98757 0.049278 0.043727 0.004593 ----------------------------------------------------------------------------------- total drift: 0.013970 0.001941 0.010393 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.3609600938 eV energy without entropy= -504.3409427042 energy(sigma->0) = -504.35095140 d Force = 0.9991620E-02[ 0.771E-02, 0.123E-01] d Energy = 0.1001736E-01-0.257E-04 d Force =-0.1784323E+02[-0.178E+02,-0.179E+02] d Ewald =-0.1784325E+02 0.170E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010017 1 .order -0.009992 -0.012273 -0.007710 (g-gl).g = 0.404E-01 g.g = 0.397E-01 gl.gl = 0.446E-01 g(Force) = 0.397E-01 g(Stress)= 0.000E+00 ortho =-0.339E-03 gamma = 0.90577 trial = 0.31125 opt step = 0.83726 (harmonic = 0.83726) maximal distance =0.01385017 next E = -504.367450 (d E = -0.01651) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6936878E-02 (-0.7898397E+00) number of electron 319.9999997 magnetization augmentation part 24.2671585 magnetization free energy = -0.499203124995E+03 energy without entropy= -0.499182895054E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1403968E-01 (-0.1580215E-01) number of electron 319.9999997 magnetization augmentation part 24.2639781 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1321 1.1321 free energy = -0.499217164674E+03 energy without entropy= -0.499196682556E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.6289005E-03 (-0.3123984E-03) number of electron 319.9999997 magnetization augmentation part 24.2770400 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0995 0.8402 1.3588 free energy = -0.499216535774E+03 energy without entropy= -0.499198247240E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2864761E-02 (-0.4628940E-03) number of electron 319.9999997 magnetization augmentation part 24.2437873 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0600 1.9425 1.0045 0.2331 free energy = -0.499219400534E+03 energy without entropy= -0.499198129956E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2024377E-02 (-0.1840770E-02) number of electron 319.9999997 magnetization augmentation part 24.2572807 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8455 2.0097 1.0033 0.2188 0.1502 free energy = -0.499217376158E+03 energy without entropy= -0.499196856935E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1245893E-02 (-0.5206299E-03) number of electron 319.9999997 magnetization augmentation part 24.2627758 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9156 2.2083 0.9904 0.9904 0.2535 0.1356 free energy = -0.499216130265E+03 energy without entropy= -0.499195363257E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.4861990E-04 (-0.2075115E-04) number of electron 319.9999997 magnetization augmentation part 24.2627758 magnetization free energy = -0.499216081645E+03 energy without entropy= -0.499196336686E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5988 2 -41.5989 3 -44.6685 4 -44.6685 5 -99.8672 6 -96.0533 7 -99.8672 8 -96.0541 9 -79.5903 10 -75.7722 11 -79.5903 12 -75.7709 13 -79.8531 14 -75.3733 15 -79.8531 16 -75.3758 17 -79.2304 18 -76.1696 19 -79.2304 20 -76.1695 21 -79.5778 22 -76.0277 23 -79.5778 24 -76.0290 25 -78.3489 26 -77.1158 27 -78.3489 28 -77.1158 29 -78.7243 30 -76.5824 31 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FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78135.51585 78057.17380-84686.84832 -179.46899 613.57342 61.66957 Hartree 82878.45113 83039.30900-77138.31283 -57.95226 294.22904 56.12241 E(xc) -1468.96367 -1470.47723 -1471.95555 -0.67378 1.70766 0.01977 Local ************************157498.26913 205.16697 -829.82995 -121.20327 n-local -843.87232 -838.54918 -853.44679 -1.54951 2.44566 0.87775 augment 205.11278 213.02372 217.50332 2.09672 -5.19499 0.34168 Kinetic 6039.02790 6140.27798 6222.67515 31.78804 -77.30086 3.49441 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70208 -6.83915 -5.82920 0.03075 0.13020 -0.04236 ------------------------------------------------------------------------------------- Total 2.17620 -4.07992 -5.20644 -0.56207 -0.23981 1.27996 in kB 1.87850 -3.52180 -4.49421 -0.48518 -0.20701 1.10486 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0.193E+01 0.362E+01 0.372E-03 -.265E-03 0.152E-01 -.603E+02 0.297E+02 -.231E+03 0.662E+02 -.331E+02 0.236E+03 -.596E+01 0.345E+01 -.459E+01 -.403E-02 0.219E-02 -.132E-02 -.317E+02 0.144E+02 -.175E+02 0.380E+02 -.163E+02 0.138E+02 -.628E+01 0.193E+01 0.362E+01 0.377E-03 -.337E-03 0.150E-01 ----------------------------------------------------------------------------------------------- 0.139E+02 0.753E+02 0.778E+02 0.135E-12 -.739E-12 -.413E-11 -.138E+02 -.753E+02 -.823E+02 -.289E-01 0.204E-01 0.443E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.07454 -0.09040 15.09528 -0.016911 -0.034288 0.014834 3.53070 4.85989 15.09528 -0.016911 -0.034288 0.014834 6.82223 9.11001 21.18090 -0.019460 0.000095 0.011720 3.21699 4.15972 21.18090 -0.019460 0.000095 0.011720 3.15932 8.10730 18.84550 0.032355 -0.277245 0.047507 3.86274 1.67133 12.55536 -0.168716 -0.278521 -0.102553 6.76456 3.15700 18.84550 0.032355 -0.277245 0.047507 0.25751 6.62163 12.55536 -0.168716 -0.278521 -0.102553 0.78589 2.32574 18.66529 -0.077749 0.084830 0.127659 6.42905 7.65665 12.37039 -0.013675 0.044792 0.022209 4.39113 7.27604 18.66529 -0.077749 0.084830 0.127659 2.82382 2.70635 12.37039 -0.013675 0.044792 0.022209 3.17046 8.64677 20.29518 0.014209 0.063366 0.037276 3.83656 0.62334 11.55809 0.027830 0.120420 0.120222 6.77570 3.69647 20.29518 0.014209 0.063366 0.037276 0.23132 5.57363 11.55809 0.027830 0.120420 0.120222 3.12793 9.23367 17.94190 -0.023034 0.132977 -0.144228 3.62005 1.02559 13.96791 0.033725 0.017882 0.035162 6.73317 4.28337 17.94190 -0.023034 0.132977 -0.144228 0.01481 5.97588 13.96791 0.033725 0.017882 0.035162 1.97798 7.20066 18.73511 -0.026446 -0.048915 0.100818 5.21047 2.33393 12.66396 0.161715 0.116371 0.013096 5.58322 2.25037 18.73511 -0.026446 -0.048915 0.100818 1.60524 7.28422 12.66396 0.161715 0.116371 0.013096 1.39198 0.77168 16.35715 -0.007536 -0.057550 0.003151 5.38874 8.94642 14.32955 -0.047619 0.053336 0.089124 4.99722 5.72198 16.35715 -0.007536 -0.057550 0.003151 1.78350 3.99613 14.32955 -0.047619 0.053336 0.089124 2.24475 4.92357 16.91673 -0.012524 -0.068641 -0.067822 4.85576 4.83696 13.62242 -0.216369 0.033413 0.145607 5.84999 -0.02672 16.91673 -0.012524 -0.068641 -0.067822 1.25052 9.78726 13.62242 -0.216369 0.033413 0.145607 0.55678 7.85653 15.76642 -0.005285 0.024396 -0.016383 6.63628 1.95233 14.72610 0.113812 -0.011135 -0.027070 4.16202 2.90624 15.76642 -0.005285 0.024396 -0.016383 3.03105 6.90262 14.72610 0.113812 -0.011135 -0.027070 1.13566 0.59149 20.58350 -0.029009 -0.012143 0.103533 1.21770 7.99890 21.96190 0.052330 0.025847 -0.009011 4.74090 5.54179 20.58350 -0.029009 -0.012143 0.103533 4.82294 3.04860 21.96190 0.052330 0.025847 -0.009011 1.60222 5.35851 20.71317 -0.070174 -0.014420 -0.041848 1.96008 2.70119 22.13309 -0.029963 -0.064657 -0.082536 5.20745 0.40821 20.71317 -0.070174 -0.014420 -0.041848 5.56532 7.65149 22.13309 -0.029963 -0.064657 -0.082536 3.25526 5.20752 23.11703 0.024891 -0.044825 0.042946 3.22928 3.09473 19.47077 0.050041 0.075612 0.161208 6.86050 0.25723 23.11703 0.024891 -0.044825 0.042946 6.83451 8.04502 19.47077 0.050041 0.075612 0.161208 1.11263 1.39433 17.05542 -0.020896 0.017859 -0.017452 5.68449 8.43575 13.49002 0.087269 -0.002711 -0.017637 4.71786 6.34462 17.05542 -0.020896 0.017859 -0.017452 2.07926 3.48545 13.49002 0.087269 -0.002711 -0.017637 2.02277 0.16457 16.79804 -0.024491 0.035906 -0.058155 4.69495 9.63432 14.07415 0.044221 0.039218 -0.055820 5.62800 5.11487 16.79804 -0.024491 0.035906 -0.058155 1.08972 4.68402 14.07415 0.044221 0.039218 -0.055820 1.45151 4.53240 16.50115 -0.034244 -0.027838 0.022903 5.74643 5.27270 13.74419 0.113213 0.054457 -0.015638 5.05674 9.48270 16.50115 -0.034244 -0.027838 0.022903 2.14119 0.32240 13.74419 0.113213 0.054457 -0.015638 1.96057 5.80668 17.22254 -0.014781 0.068750 -0.025187 4.98030 4.04970 13.03953 0.037898 -0.149239 -0.100398 5.56580 0.85638 17.22254 -0.014781 0.068750 -0.025187 1.37506 8.99999 13.03953 0.037898 -0.149239 -0.100398 1.51828 7.75600 15.55860 -0.010048 0.016047 -0.023274 6.08260 2.05006 13.84165 -0.002914 0.008746 0.012863 5.12351 2.80571 15.55860 -0.010048 0.016047 -0.023274 2.47737 7.00035 13.84165 -0.002914 0.008746 0.012863 0.17789 7.14939 15.13883 0.000550 -0.029473 0.008779 0.24682 2.47160 14.55885 -0.090834 -0.038246 0.046159 3.78313 2.19909 15.13883 0.000550 -0.029473 0.008779 3.85205 7.42190 14.55885 -0.090834 -0.038246 0.046159 0.97361 1.19923 19.78425 -0.033951 0.030323 -0.097635 1.05357 7.03564 21.89659 0.010077 -0.084456 -0.080507 4.57884 6.14952 19.78425 -0.033951 0.030323 -0.097635 4.65881 2.08534 21.89659 0.010077 -0.084456 -0.080507 1.94512 0.05942 20.35998 0.052372 -0.071277 -0.054658 2.01774 8.13668 21.36507 0.019031 0.027326 0.027885 5.55036 5.00971 20.35998 0.052372 -0.071277 -0.054658 5.62298 3.18639 21.36507 0.019031 0.027326 0.027885 0.81215 4.76488 20.50462 0.032342 0.039942 0.030137 1.12125 2.94411 22.56435 0.051826 0.031253 -0.025156 4.41738 -0.18541 20.50462 0.032342 0.039942 0.030137 4.72648 7.89440 22.56435 0.051826 0.031253 -0.025156 1.71072 5.97020 19.92570 0.083492 0.002445 0.014766 1.71377 1.89797 21.58269 -0.002440 0.081883 -0.017746 5.31595 1.01991 19.92570 0.083492 0.002445 0.014766 5.31900 6.84826 21.58269 -0.002440 0.081883 -0.017746 2.46441 5.30811 23.68235 0.102570 0.000691 -0.089953 2.47906 3.04754 18.83924 -0.124192 0.040178 -0.022095 6.06965 0.35782 23.68235 0.102570 0.000691 -0.089953 6.08429 7.99784 18.83924 -0.124192 0.040178 -0.022095 0.33504 -0.15286 23.68164 -0.052405 -0.015752 -0.045403 0.45724 7.79021 18.98835 0.029896 0.042972 -0.001403 3.94027 4.79744 23.68164 -0.052405 -0.015752 -0.045403 4.06247 2.83991 18.98835 0.029896 0.042972 -0.001403 ----------------------------------------------------------------------------------- total drift: 0.026287 0.000139 -0.008328 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.3674318553 eV energy without entropy= -504.3476868966 energy(sigma->0) = -504.35755938 d Force = 0.6457729E-02[-0.116E-03, 0.130E-01] d Energy = 0.6471761E-02-0.140E-04 d Force =-0.2993850E+02[-0.298E+02,-0.301E+02] d Ewald =-0.2993855E+02 0.487E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.5035878E-02 (-0.1385756E+00) number of electron 319.9999999 magnetization augmentation part 24.2724345 magnetization free energy = -0.499221166142E+03 energy without entropy= -0.499201694974E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.3582503E-02 (-0.2843280E-02) number of electron 319.9999999 magnetization augmentation part 24.2517273 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5612 0.5612 free energy = -0.499224748645E+03 energy without entropy= -0.499203200944E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.9557456E-04 (-0.2598985E-03) number of electron 319.9999999 magnetization augmentation part 24.2880407 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6393 1.0616 0.2170 free energy = -0.499224844220E+03 energy without entropy= -0.499208906751E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1361087E-02 (-0.7928070E-04) number of electron 319.9999999 magnetization augmentation part 24.2643607 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0049 1.8839 0.9307 0.2003 free energy = -0.499223483133E+03 energy without entropy= -0.499202804462E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.1492116E-03 (-0.2371494E-03) number of electron 319.9999999 magnetization augmentation part 24.2699490 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8377 2.0151 0.9380 0.2158 0.1817 free energy = -0.499223632345E+03 energy without entropy= -0.499203901230E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1585868E-03 (-0.2577756E-03) number of electron 319.9999999 magnetization augmentation part 24.2706149 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8604 2.1669 0.8936 0.8936 0.1985 0.1496 free energy = -0.499223473758E+03 energy without entropy= -0.499203753690E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.3438738E-04 (-0.1390096E-04) number of electron 319.9999999 magnetization augmentation part 24.2706149 magnetization free energy = -0.499223439371E+03 energy without entropy= -0.499203312194E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5897 2 -41.5897 3 -44.6655 4 -44.6655 5 -99.8664 6 -96.0497 7 -99.8664 8 -96.0504 9 -79.5956 10 -75.7670 11 -79.5957 12 -75.7672 13 -79.8506 14 -75.3738 15 -79.8506 16 -75.3733 17 -79.2216 18 -76.1655 19 -79.2216 20 -76.1659 21 -79.5791 22 -76.0171 23 -79.5791 24 -76.0169 25 -78.3473 26 -77.1114 27 -78.3473 28 -77.1113 29 -78.7224 30 -76.5750 31 -78.7225 32 -76.5750 33 -77.4313 34 -77.4606 35 -77.4312 36 -77.4606 37 -80.6662 38 -80.7215 39 -80.6662 40 -80.7215 41 -80.5270 42 -80.8847 43 -80.5270 44 -80.8847 45 -81.6683 46 -79.8325 47 -81.6683 48 -79.8325 49 -42.2622 50 -39.7339 51 -42.2622 52 -39.7337 53 -42.0826 54 -40.1603 55 -42.0826 56 -40.1603 57 -42.4601 58 -39.7740 59 -42.4601 60 -39.7740 61 -42.4952 62 -39.9351 63 -42.4952 64 -39.9352 65 -41.1255 66 -39.7368 67 -41.1255 68 -39.7369 69 -40.2738 70 -41.1758 71 -40.2736 72 -41.1759 73 -43.3963 74 -44.4743 75 -43.3963 76 -44.4743 77 -44.0387 78 -43.7796 79 -44.0387 80 -43.7796 81 -43.5533 82 -44.9181 83 -43.5533 84 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0.677E+01 -.103E+01 -.463E+01 0.561E-04 -.328E-03 0.126E-02 0.372E+02 0.102E+01 0.103E+01 -.435E+02 -.138E+01 -.621E+01 0.624E+01 0.385E+00 0.516E+01 -.299E-03 0.526E-04 0.311E-04 -.602E+02 0.297E+02 -.232E+03 0.661E+02 -.331E+02 0.236E+03 -.595E+01 0.346E+01 -.462E+01 -.159E-03 0.337E-03 0.246E-03 -.317E+02 0.144E+02 -.175E+02 0.380E+02 -.162E+02 0.139E+02 -.627E+01 0.192E+01 0.360E+01 0.188E-03 0.497E-04 -.790E-04 -.602E+02 0.297E+02 -.232E+03 0.661E+02 -.331E+02 0.236E+03 -.595E+01 0.346E+01 -.462E+01 -.159E-03 0.337E-03 0.246E-03 -.317E+02 0.144E+02 -.175E+02 0.380E+02 -.162E+02 0.139E+02 -.627E+01 0.192E+01 0.360E+01 0.188E-03 0.449E-04 -.910E-04 ----------------------------------------------------------------------------------------------- 0.135E+02 0.736E+02 0.819E+02 -.103E-11 -.110E-12 -.136E-11 -.135E+02 -.736E+02 -.820E+02 0.830E-03 -.203E-01 0.608E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.07422 -0.09108 15.09585 -0.024084 -0.030456 0.012573 3.53102 4.85922 15.09585 -0.024084 -0.030456 0.012573 6.82232 9.10928 21.18144 -0.007163 0.002794 0.007701 3.21708 4.15899 21.18144 -0.007163 0.002794 0.007701 3.15959 8.10761 18.84579 0.016406 -0.204023 0.027855 3.86234 1.67047 12.55594 -0.126440 -0.220886 -0.042186 6.76482 3.15732 18.84579 0.016406 -0.204023 0.027855 0.25711 6.62076 12.55594 -0.126440 -0.220886 -0.042186 0.78571 2.32701 18.66433 -0.058090 0.066577 0.122196 6.42933 7.65616 12.37043 -0.026022 0.054028 0.016959 4.39095 7.27731 18.66433 -0.058090 0.066577 0.122196 2.82409 2.70587 12.37043 -0.026022 0.054028 0.016959 3.17309 8.64867 20.29499 0.012697 0.067184 0.042064 3.83753 0.62307 11.55974 0.023495 0.066568 0.064032 6.77833 3.69838 20.29499 0.012697 0.067184 0.042064 0.23229 5.57337 11.55974 0.023495 0.066568 0.064032 3.12579 9.23329 17.94012 -0.015005 0.099360 -0.109318 3.61886 1.02527 13.96872 0.032840 0.019115 0.028769 6.73103 4.28299 17.94012 -0.015005 0.099360 -0.109318 0.01362 5.97557 13.96872 0.032840 0.019115 0.028769 1.97797 7.20216 18.73923 -0.044417 -0.076587 0.093411 5.21091 2.33366 12.66533 0.131342 0.103462 0.006512 5.58321 2.25187 18.73923 -0.044417 -0.076587 0.093411 1.60567 7.28396 12.66533 0.131342 0.103462 0.006512 1.39069 0.77011 16.35708 -0.019684 -0.031928 0.000291 5.38946 8.94728 14.32906 -0.033004 0.025970 0.075124 4.99593 5.72040 16.35708 -0.019684 -0.031928 0.000291 1.78422 3.99698 14.32906 -0.033004 0.025970 0.075124 2.24397 4.92394 16.91582 -0.007923 -0.037357 -0.047898 4.85496 4.83643 13.62352 -0.163760 0.042368 0.134066 5.84921 -0.02636 16.91582 -0.007923 -0.037357 -0.047898 1.24973 9.78672 13.62352 -0.163760 0.042368 0.134066 0.55645 7.85630 15.76690 -0.008539 0.024522 -0.012762 6.63620 1.95113 14.72590 0.111156 -0.011720 -0.008189 4.16169 2.90600 15.76690 -0.008539 0.024522 -0.012762 3.03097 6.90142 14.72590 0.111156 -0.011720 -0.008189 1.13580 0.59279 20.58180 -0.023589 -0.015459 0.101082 1.21732 7.99557 21.95929 0.065366 0.036139 -0.001946 4.74103 5.54308 20.58180 -0.023589 -0.015459 0.101082 4.82256 3.04527 21.95929 0.065366 0.036139 -0.001946 1.60177 5.35786 20.71582 -0.060025 0.006314 -0.038354 1.96029 2.70175 22.13372 -0.012121 -0.047436 -0.071727 5.20700 0.40756 20.71582 -0.060025 0.006314 -0.038354 5.56552 7.65205 22.13372 -0.012121 -0.047436 -0.071727 3.25831 5.20407 23.11716 0.040128 -0.034942 0.011697 3.22833 3.09678 19.47054 0.031870 0.065482 0.121095 6.86354 0.25378 23.11716 0.040128 -0.034942 0.011697 6.83356 8.04707 19.47054 0.031870 0.065482 0.121095 1.11175 1.39472 17.05383 -0.019117 0.013085 -0.021482 5.68588 8.43470 13.48990 0.079864 0.010049 -0.003061 4.71699 6.34501 17.05383 -0.019117 0.013085 -0.021482 2.08065 3.48440 13.48990 0.079864 0.010049 -0.003061 2.02177 0.16459 16.79864 -0.010291 0.019496 -0.047677 4.69558 9.63397 14.07268 0.036727 0.047260 -0.055609 5.62700 5.11489 16.79864 -0.010291 0.019496 -0.047677 1.09035 4.68367 14.07268 0.036727 0.047260 -0.055609 1.45218 4.53132 16.49953 -0.049044 -0.030474 0.016657 5.74692 5.27251 13.74498 0.075355 0.040033 -0.016426 5.05742 9.48162 16.49953 -0.049044 -0.030474 0.016657 2.14169 0.32222 13.74498 0.075355 0.040033 -0.016426 1.95841 5.80775 17.22015 -0.009006 0.040182 -0.036646 4.98049 4.04956 13.03993 0.031557 -0.144710 -0.094168 5.56365 0.85745 17.22015 -0.009006 0.040182 -0.036646 1.37526 8.99985 13.03993 0.031557 -0.144710 -0.094168 1.51741 7.75544 15.55681 -0.007892 0.014534 -0.022670 6.08208 2.04959 13.84205 -0.006899 0.007379 0.000792 5.12264 2.80514 15.55681 -0.007892 0.014534 -0.022670 2.47684 6.99988 13.84205 -0.006899 0.007379 0.000792 0.17555 7.14947 15.14048 0.004982 -0.032625 0.004772 0.24608 2.47117 14.55949 -0.082664 -0.034330 0.041755 3.78079 2.19918 15.14048 0.004982 -0.032625 0.004772 3.85131 7.42147 14.55949 -0.082664 -0.034330 0.041755 0.97275 1.20159 19.78312 -0.029900 0.020429 -0.087879 1.05555 7.03191 21.88878 0.018156 -0.076221 -0.084712 4.57798 6.15188 19.78312 -0.029900 0.020429 -0.087879 4.66078 2.08161 21.88878 0.018156 -0.076221 -0.084712 1.94590 0.06197 20.35678 0.040119 -0.068077 -0.048487 2.02070 8.13900 21.36787 -0.000628 0.014591 0.024867 5.55113 5.01227 20.35678 0.040119 -0.068077 -0.048487 5.62594 3.18871 21.36787 -0.000628 0.014591 0.024867 0.81146 4.76442 20.50840 0.019967 0.025783 0.021497 1.12173 2.94674 22.56372 0.038327 0.033021 -0.017874 4.41670 -0.18587 20.50840 0.019967 0.025783 0.021497 4.72697 7.89703 22.56372 0.038327 0.033021 -0.017874 1.70882 5.96933 19.92795 0.089910 0.002539 0.017375 1.71408 1.89880 21.58432 -0.010971 0.060082 -0.034940 5.31406 1.01904 19.92795 0.089910 0.002539 0.017375 5.31932 6.84909 21.58432 -0.010971 0.060082 -0.034940 2.46789 5.30968 23.68065 0.061247 0.008316 -0.066944 2.47707 3.04835 18.83870 -0.084581 0.042305 0.005759 6.07313 0.35939 23.68065 0.061247 0.008316 -0.066944 6.08230 7.99865 18.83870 -0.084581 0.042305 0.005759 0.33544 -0.15550 23.68456 -0.028509 -0.029403 -0.034564 0.45728 7.79238 18.98867 0.007861 0.047670 0.006621 3.94067 4.79479 23.68456 -0.028509 -0.029403 -0.034564 4.06251 2.84208 18.98867 0.007861 0.047670 0.006621 ----------------------------------------------------------------------------------- total drift: 0.013300 0.003518 -0.013034 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.3751710935 eV energy without entropy= -504.3550439169 energy(sigma->0) = -504.36510751 d Force = 0.7784532E-02[ 0.686E-02, 0.871E-02] d Energy = 0.7739238E-02 0.453E-04 d Force =-0.1256225E+02[-0.125E+02,-0.126E+02] d Ewald =-0.1256225E+02-0.521E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007739 1 .order -0.007785 -0.008706 -0.006863 (g-gl).g = 0.707E-01 g.g = 0.714E-01 gl.gl = 0.397E-01 g(Force) = 0.714E-01 g(Stress)= 0.000E+00 ortho =-0.220E-03 gamma = 1.77795 trial = 0.12253 opt step = 0.49013 (harmonic = 0.57902) maximal distance =0.01649100 next E = -504.388001 (d E = -0.02057) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8322338E-02 (-0.1246197E+01) number of electron 320.0000004 magnetization augmentation part 24.2847945 magnetization free energy = -0.499215151420E+03 energy without entropy= -0.499197340303E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.2819637E-01 (-0.2507561E-01) number of electron 320.0000005 magnetization augmentation part 24.2444184 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7399 0.7399 free energy = -0.499243347792E+03 energy without entropy= -0.499222122306E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1939455E-02 (-0.3167704E-02) number of electron 320.0000004 magnetization augmentation part 24.3128952 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7029 1.0899 0.3159 free energy = -0.499241408337E+03 energy without entropy= -0.499231984742E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.4630236E-02 (-0.5077317E-03) number of electron 320.0000005 magnetization augmentation part 24.2543382 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0376 1.9270 0.9356 0.2500 free energy = -0.499236778101E+03 energy without entropy= -0.499215202056E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1119540E-02 (-0.3410681E-03) number of electron 320.0000004 magnetization augmentation part 24.2864589 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0206 2.1198 0.8617 0.8617 0.2393 free energy = -0.499235658560E+03 energy without entropy= -0.499218464610E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2094292E-03 (-0.4929456E-03) number of electron 320.0000004 magnetization augmentation part 24.2707678 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8908 2.1824 0.9292 0.9292 0.2419 0.1714 free energy = -0.499235449131E+03 energy without entropy= -0.499215525897E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3599979E-03 (-0.4274837E-03) number of electron 320.0000004 magnetization augmentation part 24.2696639 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9372 2.2921 1.1046 1.1046 0.7340 0.2394 0.1486 free energy = -0.499235089133E+03 energy without entropy= -0.499214685429E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.4151237E-04 (-0.2072089E-04) number of electron 320.0000004 magnetization augmentation part 24.2696639 magnetization free energy = -0.499235047621E+03 energy without entropy= -0.499215151310E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.6565 4 -44.6565 5 -99.8623 6 -96.0440 7 -99.8623 8 -96.0445 9 -79.6143 10 -75.7670 11 -79.6143 12 -75.7671 13 -79.8418 14 -75.3886 15 -79.8418 16 -75.3886 17 -79.1948 18 -76.1559 19 -79.1948 20 -76.1562 21 -79.5804 22 -75.9933 23 -79.5804 24 -75.9933 25 -78.3419 26 -77.0936 27 -78.3419 28 -77.0936 29 -78.7134 30 -76.5497 31 -78.7134 32 -76.5498 33 -77.4314 34 -77.4390 35 -77.4314 36 -77.4392 37 -80.6421 38 -80.7016 39 -80.6421 40 -80.7016 41 -80.5351 42 -80.8967 43 -80.5351 44 -80.8967 45 -81.6847 46 -79.8150 47 -81.6847 48 -79.8150 49 -42.2589 50 -39.6945 51 -42.2589 52 -39.6942 53 -42.0880 54 -40.1641 55 -42.0880 56 -40.1641 57 -42.4595 58 -39.7125 59 -42.4595 60 -39.7125 61 -42.4708 62 -39.9061 63 -42.4708 64 -39.9062 65 -41.1198 66 -39.7151 67 -41.1197 68 -39.7155 69 -40.2800 70 -41.1713 71 -40.2799 72 -41.1714 73 -43.3709 74 -44.4343 75 -43.3709 76 -44.4343 77 -44.0161 78 -43.7601 79 -44.0161 80 -43.7601 81 -43.5510 82 -44.9414 83 -43.5510 84 -44.9414 85 -43.6664 86 -43.9395 87 -43.6664 88 -43.9395 89 -45.5289 90 -43.2145 91 -45.5289 92 -43.2145 93 -45.3949 94 -42.9785 95 -45.3949 96 -42.9785 E-fermi : -1.8784 XC(G=0): -4.3468 alpha+bet : -3.1374 Fermi energy: -1.8784288910 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3026 2.00000 2 -28.2871 2.00000 3 -26.3589 2.00000 4 -26.3505 2.00000 5 -25.6660 2.00000 6 -25.6263 2.00000 7 -25.4401 2.00000 8 -25.3917 2.00000 9 -25.2418 2.00000 10 -25.1159 2.00000 11 -25.0344 2.00000 12 -25.0169 2.00000 13 -24.4806 2.00000 14 -24.4767 2.00000 15 -24.4749 2.00000 16 -24.4618 2.00000 17 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0.356E+01 0.560E-03 0.282E-04 0.310E-02 ----------------------------------------------------------------------------------------------- 0.128E+02 0.684E+02 0.802E+02 -.547E-12 0.455E-12 -.512E-11 -.127E+02 -.683E+02 -.811E+02 -.197E-01 -.340E-01 0.900E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.07326 -0.09309 15.09754 -0.046425 -0.018640 0.004806 3.53198 4.85720 15.09754 -0.046425 -0.018640 0.004806 6.82258 9.10710 21.18306 0.029847 0.010025 -0.006608 3.21735 4.15680 21.18306 0.029847 0.010025 -0.006608 3.16039 8.10857 18.84667 -0.033347 0.019678 -0.029512 3.86114 1.66787 12.55766 -0.006365 -0.058370 0.104771 6.76563 3.15828 18.84667 -0.033347 0.019678 -0.029512 0.25591 6.61817 12.55766 -0.006365 -0.058370 0.104771 0.78517 2.33083 18.66147 0.002223 0.011190 0.104494 6.43015 7.65471 12.37057 -0.048952 0.065390 0.014487 4.39041 7.28112 18.66147 0.002223 0.011190 0.104494 2.82491 2.70441 12.37057 -0.048952 0.065390 0.014487 3.18098 8.65438 20.29442 0.006409 0.076463 0.054922 3.84045 0.62227 11.56471 0.010510 -0.058549 -0.060273 6.78621 3.70409 20.29442 0.006409 0.076463 0.054922 0.23522 5.57257 11.56471 0.010510 -0.058549 -0.060273 3.11936 9.23216 17.93478 0.010908 0.001800 -0.007116 3.61527 1.02432 13.97114 0.029011 0.021046 0.010757 6.72460 4.28186 17.93478 0.010908 0.001800 -0.007116 0.01004 5.97462 13.97114 0.029011 0.021046 0.010757 1.97795 7.20667 18.75160 -0.093353 -0.156801 0.071288 5.21222 2.33286 12.66944 0.029314 0.060830 -0.005408 5.58319 2.25637 18.75160 -0.093353 -0.156801 0.071288 1.60699 7.28316 12.66944 0.029314 0.060830 -0.005408 1.38681 0.76539 16.35685 -0.057024 0.046434 -0.005819 5.39162 8.94985 14.32759 0.010976 -0.054644 0.035519 4.99205 5.71568 16.35685 -0.057024 0.046434 -0.005819 1.78638 3.99956 14.32759 0.010976 -0.054644 0.035519 2.24164 4.92504 16.91309 0.006360 0.056062 0.014089 4.85258 4.83482 13.62683 -0.010068 0.070576 0.099658 5.84687 -0.02526 16.91309 0.006360 0.056062 0.014089 1.24735 9.78511 13.62683 -0.010068 0.070576 0.099658 0.55546 7.85560 15.76833 -0.017280 0.023762 -0.000398 6.63597 1.94753 14.72529 0.103824 -0.013487 0.050379 4.16069 2.90530 15.76833 -0.017280 0.023762 -0.000398 3.03073 6.89783 14.72529 0.103824 -0.013487 0.050379 1.13619 0.59668 20.57668 -0.004840 -0.026280 0.086456 1.21619 7.98558 21.95146 0.117705 0.056072 -0.002022 4.74143 5.54698 20.57668 -0.004840 -0.026280 0.086456 4.82143 3.03529 21.95146 0.117705 0.056072 -0.002022 1.60043 5.35591 20.72375 -0.027130 0.067560 -0.029167 1.96091 2.70344 22.13558 0.031922 0.004221 -0.036292 5.20566 0.40562 20.72375 -0.027130 0.067560 -0.029167 5.56615 7.65374 22.13558 0.031922 0.004221 -0.036292 3.26744 5.19373 23.11755 0.070272 -0.010428 -0.060178 3.22548 3.10293 19.46985 -0.017935 0.034075 0.007238 6.87268 0.24343 23.11755 0.070272 -0.010428 -0.060178 6.83071 8.05322 19.46985 -0.017935 0.034075 0.007238 1.10913 1.39589 17.04908 -0.013663 -0.002259 -0.034946 5.69004 8.43156 13.48954 0.059916 0.048560 0.039154 4.71436 6.34618 17.04908 -0.013663 -0.002259 -0.034946 2.08481 3.48126 13.48954 0.059916 0.048560 0.039154 2.01878 0.16465 16.80046 0.032155 -0.029398 -0.016361 4.69749 9.63291 14.06828 0.014598 0.070229 -0.054503 5.62402 5.11494 16.80046 0.032155 -0.029398 -0.016361 1.09225 4.68261 14.06828 0.014598 0.070229 -0.054503 1.45421 4.52807 16.49467 -0.093134 -0.038413 -0.002530 5.74841 5.27196 13.74737 -0.036572 -0.002103 -0.017842 5.05944 9.47837 16.49467 -0.093134 -0.038413 -0.002530 2.14318 0.32166 13.74737 -0.036572 -0.002103 -0.017842 1.95195 5.81095 17.21298 0.008157 -0.044855 -0.071100 4.98108 4.04912 13.04112 0.012452 -0.133573 -0.074400 5.55719 0.86066 17.21298 0.008157 -0.044855 -0.071100 1.37584 8.99942 13.04112 0.012452 -0.133573 -0.074400 1.51479 7.75374 15.55141 -0.003052 0.010017 -0.020311 6.08051 2.04817 13.84324 -0.019084 0.003418 -0.035189 5.12003 2.80345 15.55141 -0.003052 0.010017 -0.020311 2.47527 6.99846 13.84324 -0.019084 0.003418 -0.035189 0.16853 7.14972 15.14543 0.018537 -0.040460 -0.005351 0.24385 2.46989 14.56139 -0.059953 -0.023129 0.029108 3.77377 2.19943 15.14543 0.018537 -0.040460 -0.005351 3.84909 7.42019 14.56139 -0.059953 -0.023129 0.029108 0.97016 1.20867 19.77974 -0.017803 -0.009220 -0.059242 1.06148 7.02073 21.86536 0.045208 -0.039939 -0.098780 4.57540 6.15896 19.77974 -0.017803 -0.009220 -0.059242 4.66671 2.07043 21.86536 0.045208 -0.039939 -0.098780 1.94821 0.06962 20.34718 0.002185 -0.058305 -0.030905 2.02957 8.14597 21.37629 -0.073695 -0.028561 0.021087 5.55345 5.01992 20.34718 0.002185 -0.058305 -0.030905 5.63481 3.19568 21.37629 -0.073695 -0.028561 0.021087 0.80941 4.76304 20.51975 -0.016138 -0.015813 -0.006093 1.12319 2.95462 22.56183 0.008041 0.032175 -0.006487 4.41465 -0.18725 20.51975 -0.016138 -0.015813 -0.006093 4.72842 7.90491 22.56183 0.008041 0.032175 -0.006487 1.70314 5.96672 19.93470 0.108867 0.001116 0.026074 1.71502 1.90129 21.58919 -0.037964 -0.003733 -0.087063 5.30837 1.01642 19.93470 0.108867 0.001116 0.026074 5.32026 6.85159 21.58919 -0.037964 -0.003733 -0.087063 2.47833 5.31439 23.67556 -0.039113 0.030653 -0.014559 2.47109 3.05078 18.83709 0.031270 0.049083 0.086785 6.08356 0.36410 23.67556 -0.039113 0.030653 -0.014559 6.07633 8.00107 18.83709 0.031270 0.049083 0.086785 0.33663 -0.16345 23.69334 0.030181 -0.065030 -0.012899 0.45740 7.79889 18.98961 -0.057961 0.061557 0.030282 3.94186 4.78685 23.69334 0.030181 -0.065030 -0.012899 4.06264 2.84860 18.98961 -0.057961 0.061557 0.030282 ----------------------------------------------------------------------------------- total drift: 0.010770 0.004410 0.018324 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.3880414319 eV energy without entropy= -504.3681451211 energy(sigma->0) = -504.37809328 d Force = 0.1272839E-01[ 0.487E-02, 0.206E-01] d Energy = 0.1287034E-01-0.142E-03 d Force =-0.3738956E+02[-0.372E+02,-0.376E+02] d Ewald =-0.3738949E+02-0.682E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1633495E-02 (-0.1195026E+00) number of electron 320.0000005 magnetization augmentation part 24.2765216 magnetization free energy = -0.499233455638E+03 energy without entropy= -0.499213918371E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.2583872E-02 (-0.2398099E-02) number of electron 320.0000005 magnetization augmentation part 24.2625286 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6897 0.6897 free energy = -0.499236039511E+03 energy without entropy= -0.499214809317E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1050619E-02 (-0.1600250E-03) number of electron 320.0000005 magnetization augmentation part 24.2954009 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6291 1.0500 0.2082 free energy = -0.499237090130E+03 energy without entropy= -0.499222000686E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1655582E-02 (-0.6077670E-04) number of electron 320.0000005 magnetization augmentation part 24.2712837 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0748 2.0798 0.9526 0.1921 free energy = -0.499235434549E+03 energy without entropy= -0.499215093793E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.9576324E-06 (-0.4083933E-04) number of electron 320.0000005 magnetization augmentation part 24.2712837 magnetization free energy = -0.499235433591E+03 energy without entropy= -0.499215735344E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -41.5484 3 -44.6517 4 -44.6517 5 -99.8595 6 -96.0439 7 -99.8595 8 -96.0442 9 -79.6175 10 -75.7663 11 -79.6175 12 -75.7657 13 -79.8372 14 -75.3915 15 -79.8372 16 -75.3923 17 -79.1847 18 -76.1546 19 -79.1847 20 -76.1546 21 -79.5816 22 -75.9840 23 -79.5816 24 -75.9846 25 -78.3384 26 -77.0907 27 -78.3384 28 -77.0907 29 -78.7117 30 -76.5425 31 -78.7117 32 -76.5426 33 -77.4303 34 -77.4318 35 -77.4303 36 -77.4319 37 -80.6363 38 -80.6978 39 -80.6363 40 -80.6978 41 -80.5322 42 -80.8971 43 -80.5322 44 -80.8971 45 -81.6887 46 -79.8079 47 -81.6887 48 -79.8079 49 -42.2570 50 -39.6828 51 -42.2570 52 -39.6827 53 -42.0888 54 -40.1662 55 -42.0888 56 -40.1662 57 -42.4587 58 -39.6944 59 -42.4587 60 -39.6944 61 -42.4627 62 -39.8975 63 -42.4627 64 -39.8976 65 -41.1178 66 -39.7090 67 -41.1178 68 -39.7090 69 -40.2820 70 -41.1700 71 -40.2820 72 -41.1700 73 -43.3616 74 -44.4195 75 -43.3616 76 -44.4195 77 -44.0075 78 -43.7512 79 -44.0075 80 -43.7512 81 -43.5483 82 -44.9464 83 -43.5483 84 -44.9464 85 -43.6674 86 -43.9474 87 -43.6674 88 -43.9474 89 -45.5401 90 -43.1982 91 -45.5401 92 -43.1982 93 -45.4037 94 -42.9682 95 -45.4037 96 -42.9682 E-fermi : -1.8785 XC(G=0): -4.3491 alpha+bet : -3.1374 Fermi energy: -1.8784619172 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3015 2.00000 2 -28.2861 2.00000 3 -26.3680 2.00000 4 -26.3599 2.00000 5 -25.6659 2.00000 6 -25.6281 2.00000 7 -25.4304 2.00000 8 -25.3863 2.00000 9 -25.2401 2.00000 10 -25.1100 2.00000 11 -25.0310 2.00000 12 -25.0127 2.00000 13 -24.4806 2.00000 14 -24.4658 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0.141E+02 -.623E+01 0.190E+01 0.355E+01 -.184E-03 0.195E-03 0.913E-02 ----------------------------------------------------------------------------------------------- 0.125E+02 0.667E+02 0.785E+02 0.448E-12 0.554E-12 0.424E-11 -.125E+02 -.667E+02 -.809E+02 -.567E-02 -.994E-02 0.233E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.07296 -0.09372 15.09807 -0.053276 -0.014964 0.003325 3.53228 4.85658 15.09807 -0.053276 -0.014964 0.003325 6.82266 9.10642 21.18356 0.041490 0.011903 -0.010691 3.21743 4.15613 21.18356 0.041490 0.011903 -0.010691 3.16064 8.10887 18.84694 -0.049344 0.087762 -0.046110 3.86077 1.66707 12.55819 0.029801 -0.009069 0.145250 6.76588 3.15857 18.84694 -0.049344 0.087762 -0.046110 0.25554 6.61737 12.55819 0.029801 -0.009069 0.145250 0.78500 2.33201 18.66058 0.020579 -0.006939 0.099492 6.43040 7.65426 12.37062 -0.057141 0.069803 0.013425 4.39024 7.28230 18.66058 0.020579 -0.006939 0.099492 2.82517 2.70396 12.37062 -0.057141 0.069803 0.013425 3.18342 8.65615 20.29424 0.001240 0.077044 0.058684 3.84136 0.62203 11.56625 0.006885 -0.097806 -0.097683 6.78866 3.70585 20.29424 0.001240 0.077044 0.058684 0.23612 5.57232 11.56625 0.006885 -0.097806 -0.097683 3.11737 9.23180 17.93313 0.021211 -0.026973 0.025815 3.61417 1.02403 13.97189 0.028246 0.021864 0.004133 6.72261 4.28151 17.93313 0.021211 -0.026973 0.025815 0.00893 5.97432 13.97189 0.028246 0.021864 0.004133 1.97795 7.20806 18.75543 -0.108059 -0.182207 0.061001 5.21263 2.33261 12.67072 0.000266 0.049305 -0.009873 5.58318 2.25776 18.75543 -0.108059 -0.182207 0.061001 1.60739 7.28291 12.67072 0.000266 0.049305 -0.009873 1.38561 0.76393 16.35678 -0.066461 0.071018 -0.009665 5.39228 8.95065 14.32714 0.023363 -0.080258 0.022878 4.99085 5.71422 16.35678 -0.066461 0.071018 -0.009665 1.78705 4.00035 14.32714 0.023363 -0.080258 0.022878 2.24091 4.92538 16.91224 0.010408 0.083889 0.032643 4.85184 4.83432 13.62786 0.035917 0.078304 0.087771 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-0.046380 -0.023409 -0.102659 5.30661 1.01561 19.93679 0.114691 0.000122 0.029017 5.32055 6.85236 21.59070 -0.046380 -0.023409 -0.102659 2.48155 5.31585 23.67399 -0.066921 0.038046 -0.000454 2.46924 3.05153 18.83660 0.066857 0.051142 0.112297 6.08679 0.36555 23.67399 -0.066921 0.038046 -0.000454 6.07448 8.00182 18.83660 0.066857 0.051142 0.112297 0.33700 -0.16590 23.69605 0.045742 -0.074749 -0.007601 0.45744 7.80091 18.98990 -0.078493 0.065607 0.038076 3.94223 4.78439 23.69605 0.045742 -0.074749 -0.007601 4.06267 2.85061 18.98990 -0.078493 0.065607 0.038076 ----------------------------------------------------------------------------------- total drift: 0.014721 0.009089 -0.017199 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.3888523908 eV energy without entropy= -504.3691541436 energy(sigma->0) = -504.37900327 d Force = 0.6669527E-03[-0.172E-03, 0.151E-02] d Energy = 0.8109588E-03-0.144E-03 d Force =-0.1148227E+02[-0.115E+02,-0.115E+02] d Ewald =-0.1148227E+02-0.402E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3832526E-02 (-0.1572870E+00) number of electron 320.0000005 magnetization augmentation part 24.2664878 magnetization free energy = -0.499239267075E+03 energy without entropy= -0.499218921899E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3753408E-02 (-0.3606959E-02) number of electron 320.0000005 magnetization augmentation part 24.2841784 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5792 0.5792 free energy = -0.499243020483E+03 energy without entropy= -0.499225987150E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1155333E-02 (-0.1781751E-02) number of electron 320.0000005 magnetization augmentation part 24.2529758 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6072 1.0286 0.1858 free energy = -0.499244175816E+03 energy without entropy= -0.499223389028E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1440830E-02 (-0.2752648E-02) number of electron 320.0000005 magnetization augmentation part 24.2636992 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5384 1.1311 0.3317 0.1523 free energy = -0.499242734986E+03 energy without entropy= -0.499222546774E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.5933869E-03 (-0.8733444E-03) number of electron 320.0000005 magnetization augmentation part 24.2771432 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8548 2.1140 0.9701 0.1911 0.1438 free energy = -0.499242141599E+03 energy without entropy= -0.499223698540E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1949573E-03 (-0.3073628E-04) number of electron 320.0000005 magnetization augmentation part 24.2697599 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9232 2.2827 0.9984 0.9984 0.1906 0.1459 free energy = -0.499241946642E+03 energy without entropy= -0.499222161800E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1836065E-04 (-0.2820736E-04) number of electron 320.0000005 magnetization augmentation part 24.2697599 magnetization free energy = -0.499241928281E+03 energy without entropy= -0.499222197222E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5389 2 -41.5389 3 -44.6454 4 -44.6454 5 -99.8614 6 -96.0487 7 -99.8614 8 -96.0483 9 -79.6200 10 -75.7631 11 -79.6200 12 -75.7628 13 -79.8297 14 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: -1.8779 XC(G=0): -4.3485 alpha+bet : -3.1374 Fermi energy: -1.8778676520 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2941 2.00000 2 -28.2786 2.00000 3 -26.3641 2.00000 4 -26.3560 2.00000 5 -25.6579 2.00000 6 -25.6202 2.00000 7 -25.4195 2.00000 8 -25.3795 2.00000 9 -25.2332 2.00000 10 -25.0940 2.00000 11 -25.0255 2.00000 12 -25.0020 2.00000 13 -24.4751 2.00000 14 -24.4650 2.00000 15 -24.4639 2.00000 16 -24.4562 2.00000 17 -24.1375 2.00000 18 -24.1258 2.00000 19 -24.1138 2.00000 20 -24.1049 2.00000 21 -23.9375 2.00000 22 -23.8633 2.00000 23 -23.4377 2.00000 24 -23.4214 2.00000 25 -23.0991 2.00000 26 -23.0824 2.00000 27 -22.1822 2.00000 28 -22.1692 2.00000 29 -21.8582 2.00000 30 -21.8537 2.00000 31 -21.6114 2.00000 32 -21.5265 2.00000 33 -21.2300 2.00000 34 -21.1416 2.00000 35 -20.3774 2.00000 36 -20.3503 2.00000 37 -20.3259 2.00000 38 -20.2902 2.00000 39 -20.1509 2.00000 40 -20.0614 2.00000 41 -14.5868 2.00000 42 -14.2221 2.00000 43 -14.1677 2.00000 44 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0.041 -0.006 0.015 -0.001 -0.007 -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: 1289494 Edisp (eV): -5.15451 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78218.96588 78134.18392-84772.70885 -194.49299 616.95886 80.18616 Hartree 82960.29508 83116.73503-77220.69629 -64.67101 294.02450 67.11655 E(xc) -1468.99004 -1470.50482 -1472.06981 -0.69312 1.70933 0.08049 Local ************************157663.91985 225.31213 -831.78317 -149.11369 n-local -843.74225 -838.37159 -853.03921 -1.87092 2.67706 0.72742 augment 205.04651 212.95508 217.66322 2.18562 -5.23527 0.25015 Kinetic 6037.94170 6139.10602 6224.71915 33.46804 -78.04233 2.18721 Fock 0.00000 0.00000 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0.003896 3.53204 4.85574 15.09867 -0.056695 -0.007871 0.003896 6.82319 9.10582 21.18399 0.047864 0.016456 -0.013036 3.21795 4.15552 21.18399 0.047864 0.016456 -0.013036 3.16039 8.11011 18.84675 -0.079749 0.024609 0.023400 3.86068 1.66611 12.56030 0.013510 0.013081 0.053088 6.76562 3.15982 18.84675 -0.079749 0.024609 0.023400 0.25545 6.61640 12.56030 0.013510 0.013081 0.053088 0.78504 2.33321 18.66067 0.008988 -0.002969 0.086607 6.43007 7.65451 12.37081 -0.017007 0.024777 0.023945 4.39027 7.28350 18.66067 0.008988 -0.002969 0.086607 2.82484 2.70422 12.37081 -0.017007 0.024777 0.023945 3.18607 8.65887 20.29467 -0.003475 0.076952 0.020899 3.84241 0.62073 11.56688 0.006128 -0.050183 -0.042783 6.79131 3.70858 20.29467 -0.003475 0.076952 0.020899 0.23717 5.57102 11.56688 0.006128 -0.050183 -0.042783 3.11544 9.23114 17.93162 0.015269 -0.012333 0.009622 3.61327 1.02394 13.97275 0.035930 0.014034 0.019166 6.72068 4.28085 17.93162 0.015269 -0.012333 0.009622 0.00803 5.97424 13.97275 0.035930 0.014034 0.019166 1.97680 7.20764 18.76021 -0.052410 -0.130631 0.053489 5.21307 2.33286 12.67199 -0.021685 0.035906 0.001585 5.58204 2.25735 18.76021 -0.052410 -0.130631 0.053489 1.60783 7.28316 12.67199 -0.021685 0.035906 0.001585 1.38361 0.76310 16.35661 -0.017945 0.019942 -0.008315 5.39325 8.95066 14.32689 -0.007971 -0.045771 0.020131 4.98885 5.71339 16.35661 -0.017945 0.019942 -0.008315 1.78802 4.00037 14.32689 -0.007971 -0.045771 0.020131 2.24024 4.92663 16.91167 -0.029637 0.001183 -0.011706 4.85143 4.83461 13.62989 0.056850 -0.023783 0.003000 5.84548 -0.02366 16.91167 -0.029637 0.001183 -0.011706 1.24619 9.78491 13.62989 0.056850 -0.023783 0.003000 0.55460 7.85539 15.76927 -0.015301 0.007807 -0.005759 6.63687 1.94506 14.72560 0.016932 -0.037770 0.054119 4.15984 2.90510 15.76927 -0.015301 0.007807 -0.005759 3.03163 6.89536 14.72560 0.016932 -0.037770 0.054119 1.13646 0.59886 20.57427 0.011355 -0.012670 0.037939 1.21693 7.97981 21.94639 0.079697 -0.005271 0.028774 4.74170 5.54916 20.57427 0.011355 -0.012670 0.037939 4.82216 3.02951 21.94639 0.079697 -0.005271 0.028774 1.59939 5.35560 20.72853 -0.018454 0.064192 0.012648 1.96178 2.70474 22.13652 0.028811 0.015906 -0.021944 5.20463 0.40530 20.72853 -0.018454 0.064192 0.012648 5.56702 7.65504 22.13652 0.028811 0.015906 -0.021944 3.27418 5.18705 23.11696 0.037635 0.005439 -0.037272 3.22328 3.10714 19.46911 -0.019001 0.030504 0.000769 6.87942 0.23675 23.11696 0.037635 0.005439 -0.037272 6.82852 8.05743 19.46911 -0.019001 0.030504 0.000769 1.10731 1.39657 17.04561 -0.021815 0.014837 -0.011832 5.69330 8.43017 13.48985 0.052590 0.054178 0.042170 4.71255 6.34687 17.04561 -0.021815 0.014837 -0.011832 2.08806 3.47987 13.48985 0.052590 0.054178 0.042170 2.01734 0.16421 16.80156 0.010929 -0.013263 -0.027530 4.69880 9.63304 14.06488 0.035024 0.046469 -0.037683 5.62257 5.11451 16.80156 0.010929 -0.013263 -0.027530 1.09356 4.68275 14.06488 0.035024 0.046469 -0.037683 1.45439 4.52555 16.49147 -0.052087 -0.010624 0.019894 5.74863 5.27144 13.74872 -0.073062 -0.010753 -0.012763 5.05963 9.47585 16.49147 -0.052087 -0.010624 0.019894 2.14339 0.32115 13.74872 -0.073062 -0.010753 -0.012763 1.94793 5.81227 17.20751 -0.004619 -0.020123 -0.064043 4.98152 4.04746 13.04117 -0.012279 -0.043650 0.002564 5.55317 0.86197 17.20751 -0.004619 -0.020123 -0.064043 1.37629 8.99776 13.04117 -0.012279 -0.043650 0.002564 1.51309 7.75274 15.54774 -0.008739 0.010081 -0.013994 6.07925 2.04728 13.84353 -0.005891 -0.001371 -0.025662 5.11833 2.80245 15.54774 -0.008739 0.010081 -0.013994 2.47402 6.99757 13.84353 -0.005891 -0.001371 -0.025662 0.16425 7.14944 15.14855 0.029519 -0.031444 0.000334 0.24186 2.46886 14.56288 0.004203 0.012203 0.013406 3.76949 2.19914 15.14855 0.029519 -0.031444 0.000334 3.84709 7.41915 14.56288 0.004203 0.012203 0.013406 0.96835 1.21303 19.77703 -0.009516 -0.041759 -0.012824 1.06587 7.01328 21.84920 0.070188 0.036029 -0.099123 4.57359 6.16332 19.77703 -0.009516 -0.041759 -0.012824 4.67111 2.06298 21.84920 0.070188 0.036029 -0.099123 1.94959 0.07397 20.34074 -0.027230 -0.048829 -0.009520 2.03422 8.15000 21.38195 -0.063991 -0.041369 -0.015174 5.55483 5.02427 20.34074 -0.027230 -0.048829 -0.009520 5.63946 3.19971 21.38195 -0.063991 -0.041369 -0.015174 0.80780 4.76185 20.52690 -0.022412 -0.024746 -0.022870 1.12412 2.96003 22.56057 0.011699 0.025448 -0.010686 4.41304 -0.18844 20.52690 -0.022412 -0.024746 -0.022870 4.72936 7.91032 22.56057 0.011699 0.025448 -0.010686 1.70069 5.96503 19.93935 0.118441 0.021030 0.000572 1.71514 1.90265 21.59125 -0.045664 -0.018664 -0.100172 5.30592 1.01474 19.93935 0.118441 0.021030 0.000572 5.32037 6.85294 21.59125 -0.045664 -0.018664 -0.100172 2.48434 5.31783 23.67228 -0.029183 0.034223 -0.032505 2.46795 3.05288 18.83724 0.048702 0.049211 0.089940 6.08957 0.36753 23.67228 -0.029183 0.034223 -0.032505 6.07319 8.00317 18.83724 0.048702 0.049211 0.089940 0.33788 -0.16935 23.69891 0.048151 -0.076713 -0.013670 0.45665 7.80378 18.99062 -0.072599 0.058063 0.028909 3.94312 4.78094 23.69891 0.048151 -0.076713 -0.013670 4.06189 2.85348 18.99062 -0.072599 0.058063 0.028909 ----------------------------------------------------------------------------------- total drift: 0.008459 -0.001043 0.002383 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.3964355321 eV energy without entropy= -504.3767044730 energy(sigma->0) = -504.38657000 d Force = 0.7416815E-02[ 0.554E-02, 0.929E-02] d Energy = 0.7583141E-02-0.166E-03 d Force =-0.1316555E+02[-0.131E+02,-0.132E+02] d Ewald =-0.1316554E+02-0.168E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007583 1 .order -0.007417 -0.009290 -0.005544 (g-gl).g = 0.401E-01 g.g = 0.433E-01 gl.gl = 0.714E-01 g(Force) = 0.433E-01 g(Stress)= 0.000E+00 ortho =-0.152E-02 gamma = 0.56199 trial = 0.21881 opt step = 0.54260 (harmonic = 0.54260) maximal distance =0.01185672 next E = -504.400371 (d E = -0.01152) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3507212E-02 (-0.3436427E+00) number of electron 320.0000006 magnetization augmentation part 24.2590526 magnetization free energy = -0.499238439430E+03 energy without entropy= -0.499217982504E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.7529855E-02 (-0.7058763E-02) number of electron 320.0000006 magnetization augmentation part 24.2854356 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6601 0.6601 free energy = -0.499245969285E+03 energy without entropy= -0.499230671354E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2246879E-02 (-0.5148058E-03) number of electron 320.0000006 magnetization augmentation part 24.2391801 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6712 1.0879 0.2546 free energy = -0.499248216164E+03 energy without entropy= -0.499226797472E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.3820088E-02 (-0.7996800E-03) number of electron 320.0000006 magnetization augmentation part 24.2628009 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7081 1.2185 0.6648 0.2411 free energy = -0.499244396076E+03 energy without entropy= -0.499224566922E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.1697904E-02 (-0.2969948E-02) number of electron 320.0000006 magnetization augmentation part 24.2647974 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8992 2.1861 0.9934 0.2465 0.1709 free energy = -0.499246093980E+03 energy without entropy= -0.499227653831E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1514629E-02 (-0.4209031E-03) number of electron 320.0000006 magnetization augmentation part 24.2724625 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9079 2.2000 0.9483 0.9483 0.2679 0.1749 free energy = -0.499244579352E+03 energy without entropy= -0.499226777321E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.3115759E-03 (-0.9386985E-04) number of electron 320.0000006 magnetization augmentation part 24.2589318 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9791 2.3358 1.2453 1.2453 0.6002 0.2728 0.1751 free energy = -0.499244267776E+03 energy without entropy= -0.499223874636E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.5539154E-04 (-0.1038968E-04) number of electron 320.0000006 magnetization augmentation part 24.2589318 magnetization free energy = -0.499244212384E+03 energy without entropy= -0.499224346678E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5274 2 -41.5274 3 -44.6364 4 -44.6364 5 -99.8645 6 -96.0561 7 -99.8645 8 -96.0552 9 -79.6238 10 -75.7553 11 -79.6238 12 -75.7574 13 -79.8194 14 -75.3856 15 -79.8194 16 -75.3829 17 -79.2202 18 -76.2001 19 -79.2202 20 -76.2000 21 -79.5631 22 -75.9972 23 -79.5631 24 -75.9953 25 -78.3416 26 -77.0844 27 -78.3416 28 -77.0845 29 -78.7118 30 -76.5306 31 -78.7118 32 -76.5302 33 -77.4455 34 -77.4188 35 -77.4454 36 -77.4190 37 -80.6023 38 -80.6733 39 -80.6023 40 -80.6733 41 -80.5243 42 -80.8907 43 -80.5243 44 -80.8907 45 -81.6900 46 -79.8027 47 -81.6900 48 -79.8027 49 -42.2845 50 -39.6724 51 -42.2845 52 -39.6721 53 -42.0635 54 -40.1519 55 -42.0635 56 -40.1519 57 -42.4202 58 -39.7035 59 -42.4202 60 -39.7035 61 -42.5012 62 -39.8086 63 -42.5012 64 -39.8088 65 -41.1195 66 -39.6688 67 -41.1194 68 -39.6692 69 -40.2997 70 -41.2058 71 -40.2995 72 -41.2060 73 -43.3005 74 -44.3423 75 -43.3005 76 -44.3423 77 -43.9683 78 -43.7825 79 -43.9683 80 -43.7825 81 -43.5110 82 -44.9347 83 -43.5110 84 -44.9347 85 -43.6777 86 -43.9287 87 -43.6777 88 -43.9287 89 -45.5073 90 -43.2139 91 -45.5073 92 -43.2139 93 -45.4057 94 -42.9677 95 -45.4057 96 -42.9677 E-fermi : -1.8763 XC(G=0): -4.3435 alpha+bet : -3.1374 Fermi energy: -1.8763410691 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2842 2.00000 2 -28.2687 2.00000 3 -26.3577 2.00000 4 -26.3496 2.00000 5 -25.6464 2.00000 6 -25.6088 2.00000 7 -25.4049 2.00000 8 -25.3704 2.00000 9 -25.2239 2.00000 10 -25.0725 2.00000 11 -25.0168 2.00000 12 -24.9868 2.00000 13 -24.4673 2.00000 14 -24.4669 2.00000 15 -24.4656 2.00000 16 -24.4482 2.00000 17 -24.1387 2.00000 18 -24.1344 2.00000 19 -24.1077 2.00000 20 -24.1028 2.00000 21 -23.9224 2.00000 22 -23.8429 2.00000 23 -23.4384 2.00000 24 -23.4221 2.00000 25 -23.1004 2.00000 26 -23.0842 2.00000 27 -22.1845 2.00000 28 -22.1723 2.00000 29 -21.8598 2.00000 30 -21.8556 2.00000 31 -21.6063 2.00000 32 -21.5205 2.00000 33 -21.2147 2.00000 34 -21.1230 2.00000 35 -20.3637 2.00000 36 -20.3326 2.00000 37 -20.3153 2.00000 38 -20.2781 2.00000 39 -20.1719 2.00000 40 -20.0834 2.00000 41 -14.5856 2.00000 42 -14.2218 2.00000 43 -14.1552 2.00000 44 -14.1375 2.00000 45 -13.6186 2.00000 46 -13.4444 2.00000 47 -13.3376 2.00000 48 -13.2544 2.00000 49 -13.1902 2.00000 50 -12.8938 2.00000 51 -12.8443 2.00000 52 -12.6513 2.00000 53 -12.5925 2.00000 54 -12.5001 2.00000 55 -11.8179 2.00000 56 -11.6734 2.00000 57 -11.5797 2.00000 58 -11.4656 2.00000 59 -11.3896 2.00000 60 -11.3691 2.00000 61 -11.2911 2.00000 62 -11.2855 2.00000 63 -11.1703 2.00000 64 -11.0146 2.00000 65 -10.8450 2.00000 66 -10.8121 2.00000 67 -10.6036 2.00000 68 -10.5614 2.00000 69 -10.4955 2.00000 70 -10.3565 2.00000 71 -10.1599 2.00000 72 -10.1041 2.00000 73 -10.0318 2.00000 74 -9.9952 2.00000 75 -9.9624 2.00000 76 -9.9418 2.00000 77 -9.9092 2.00000 78 -9.7711 2.00000 79 -9.6092 2.00000 80 -9.5604 2.00000 81 -9.5569 2.00000 82 -9.4736 2.00000 83 -9.4642 2.00000 84 -9.4091 2.00000 85 -9.1206 2.00000 86 -8.6782 2.00000 87 -8.6467 2.00000 88 -8.4944 2.00000 89 -8.4916 2.00000 90 -8.3816 2.00000 91 -8.3616 2.00000 92 -8.3036 2.00000 93 -8.2331 2.00000 94 -8.1897 2.00000 95 -8.1556 2.00000 96 -8.1549 2.00000 97 -8.0656 2.00000 98 -8.0085 2.00000 99 -7.9462 2.00000 100 -7.8282 2.00000 101 -7.8028 2.00000 102 -7.7803 2.00000 103 -7.7250 2.00000 104 -7.7227 2.00000 105 -7.6946 2.00000 106 -7.6557 2.00000 107 -7.6137 2.00000 108 -7.5881 2.00000 109 -7.5750 2.00000 110 -7.5417 2.00000 111 -7.5122 2.00000 112 -7.4775 2.00000 113 -7.4067 2.00000 114 -7.2327 2.00000 115 -7.1024 2.00000 116 -6.9417 2.00000 117 -6.8233 2.00000 118 -6.8139 2.00000 119 -6.7288 2.00000 120 -6.7033 2.00000 121 -6.6457 2.00000 122 -6.6270 2.00000 123 -6.5482 2.00000 124 -6.4280 2.00000 125 -6.3130 2.00000 126 -6.1040 2.00000 127 -6.0267 2.00000 128 -5.9944 2.00000 129 -5.9273 2.00000 130 -5.9111 2.00000 131 -5.8562 2.00000 132 -5.7835 2.00000 133 -5.5335 2.00000 134 -5.4987 2.00000 135 -5.2205 2.00000 136 -5.2052 2.00000 137 -4.9823 2.00000 138 -4.9343 2.00000 139 -4.8478 2.00000 140 -4.7023 2.00000 141 -4.5817 2.00000 142 -4.4352 2.00000 143 -4.4279 2.00000 144 -4.3444 2.00000 145 -4.2388 2.00000 146 -4.2025 2.00000 147 -3.9661 2.00000 148 -3.9285 2.00000 149 -3.8116 2.00000 150 -3.8108 2.00000 151 -3.7192 2.00000 152 -3.7184 2.00000 153 -3.4608 2.00000 154 -3.3987 2.00000 155 -2.5207 2.00000 156 -2.4319 2.00000 157 -2.2316 2.00000 158 -2.1540 2.00000 159 -1.9443 1.94535 160 -1.9153 1.72890 161 -1.8927 1.35622 162 -0.7907 0.00000 163 -0.0675 0.00000 164 0.0004 0.00000 165 0.7046 0.00000 166 0.9599 0.00000 167 1.2802 0.00000 168 1.5792 0.00000 169 1.6476 0.00000 170 1.6629 0.00000 171 2.0097 0.00000 172 2.0451 0.00000 173 2.3046 0.00000 174 2.4267 0.00000 175 2.4825 0.00000 176 2.6863 0.00000 177 2.6927 0.00000 178 2.8297 0.00000 179 2.9482 0.00000 180 3.0471 0.00000 181 3.0626 0.00000 182 3.1153 0.00000 183 3.1188 0.00000 184 3.2902 0.00000 185 3.3570 0.00000 186 3.4150 0.00000 187 3.6013 0.00000 188 3.6150 0.00000 189 3.6809 0.00000 190 3.7569 0.00000 191 3.7874 0.00000 192 3.8926 0.00000 193 4.0476 0.00000 194 4.0931 0.00000 195 4.1992 0.00000 196 4.2136 0.00000 197 4.2333 0.00000 198 4.3542 0.00000 199 4.4543 0.00000 200 4.5188 0.00000 201 4.5534 0.00000 202 4.7609 0.00000 203 4.8377 0.00000 204 4.8574 0.00000 205 4.9134 0.00000 206 4.9511 0.00000 207 5.1237 0.00000 208 5.1652 0.00000 209 5.2493 0.00000 210 5.3506 0.00000 211 5.3647 0.00000 212 5.3732 0.00000 213 5.4269 0.00000 214 5.4972 0.00000 215 5.5582 0.00000 216 5.5705 0.00000 217 5.6665 0.00000 218 5.6786 0.00000 219 5.7426 0.00000 220 5.7878 0.00000 221 5.8084 0.00000 222 5.8172 0.00000 223 5.8804 0.00000 224 5.8911 0.00000 k-point 2 : 0.3333 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----------------------------------------------------------------------------------------------- 0.126E+02 0.636E+02 0.826E+02 0.426E-12 0.126E-12 -.229E-11 -.127E+02 -.636E+02 -.814E+02 0.336E-01 0.496E-02 -.118E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.07356 -0.09578 15.09956 -0.061915 0.002400 0.004616 3.53168 4.85451 15.09956 -0.061915 0.002400 0.004616 6.82397 9.10492 21.18463 0.057759 0.022807 -0.015075 3.21873 4.15463 21.18463 0.057759 0.022807 -0.015075 3.16001 8.11196 18.84647 -0.124542 -0.069007 0.127932 3.86055 1.66468 12.56342 -0.009908 0.045412 -0.085572 6.76525 3.16166 18.84647 -0.124542 -0.069007 0.127932 0.25532 6.61498 12.56342 -0.009908 0.045412 -0.085572 0.78509 2.33499 18.66081 -0.007734 0.000615 0.067862 6.42959 7.65488 12.37108 0.035509 -0.034047 0.038430 4.39033 7.28528 18.66081 -0.007734 0.000615 0.067862 2.82435 2.70459 12.37108 0.035509 -0.034047 0.038430 3.19000 8.66290 20.29531 -0.015868 0.073167 -0.035892 3.84396 0.61881 11.56781 0.004373 0.013141 0.031351 6.79523 3.71261 20.29531 -0.015868 0.073167 -0.035892 0.23873 5.56910 11.56781 0.004373 0.013141 0.031351 3.11259 9.23016 17.92938 0.010588 0.009709 -0.010924 3.61193 1.02382 13.97401 0.048191 0.001978 0.043506 6.71783 4.27986 17.92938 0.010588 0.009709 -0.010924 0.00670 5.97411 13.97401 0.048191 0.001978 0.043506 1.97510 7.20702 18.76728 0.027705 -0.057471 0.035441 5.21372 2.33324 12.67387 -0.047347 0.020069 0.018335 5.58034 2.25673 18.76728 0.027705 -0.057471 0.035441 1.60849 7.28353 12.67387 -0.047347 0.020069 0.018335 1.38065 0.76187 16.35634 0.057406 -0.052762 -0.007087 5.39469 8.95068 14.32652 -0.055683 0.003809 0.017515 4.98589 5.71216 16.35634 0.057406 -0.052762 -0.007087 1.78945 4.00039 14.32652 -0.055683 0.003809 0.017515 2.23925 4.92849 16.91083 -0.086752 -0.123075 -0.075186 4.85081 4.83504 13.63290 0.087821 -0.169467 -0.120036 5.84448 -0.02181 16.91083 -0.086752 -0.123075 -0.075186 1.24557 9.78533 13.63290 0.087821 -0.169467 -0.120036 0.55380 7.85540 15.77002 -0.006828 -0.015301 -0.019889 6.63830 1.94305 14.72635 -0.105108 -0.072704 0.037025 4.15904 2.90511 15.77002 -0.006828 -0.015301 -0.019889 3.03307 6.89335 14.72635 -0.105108 -0.072704 0.037025 1.13667 0.60030 20.57304 0.026981 0.010293 -0.026628 1.21853 7.97584 21.94248 -0.003253 -0.099665 0.074883 4.74191 5.55059 20.57304 0.026981 0.010293 -0.026628 4.82376 3.02554 21.94248 -0.003253 -0.099665 0.074883 1.59847 5.35602 20.73198 -0.021654 0.030357 0.068012 1.96278 2.70590 22.13706 0.003103 0.007921 -0.018622 5.20371 0.40572 20.73198 -0.021654 0.030357 0.068012 5.56802 7.65619 22.13706 0.003103 0.007921 -0.018622 3.27997 5.18190 23.11591 -0.028153 0.021644 0.027880 3.22134 3.11055 19.46833 0.003904 0.037484 0.041258 6.88520 0.23160 23.11591 -0.028153 0.021644 0.027880 6.82658 8.06085 19.46833 0.003904 0.037484 0.041258 1.10582 1.39705 17.04265 -0.036151 0.047478 0.028371 5.69620 8.42955 13.49048 0.050820 0.044581 0.027199 4.71106 6.34734 17.04265 -0.036151 0.047478 0.028371 2.09097 3.47926 13.49048 0.050820 0.044581 0.027199 2.01657 0.16355 16.80236 -0.039065 0.031814 -0.058135 4.69986 9.63372 14.06186 0.074837 0.001505 -0.013645 5.62180 5.11384 16.80236 -0.039065 0.031814 -0.058135 1.09463 4.68343 14.06186 0.074837 0.001505 -0.013645 1.45374 4.52331 16.48895 0.026908 0.033731 0.060349 5.74826 5.27094 13.74962 -0.077069 -0.005092 -0.005258 5.05897 9.47360 16.48895 0.026908 0.033731 0.060349 2.14302 0.32064 13.74962 -0.077069 -0.005092 -0.005258 1.94495 5.81274 17.20270 -0.031862 0.055760 -0.038893 4.98191 4.04521 13.04070 -0.039405 0.079977 0.103671 5.55018 0.86245 17.20270 -0.031862 0.055760 -0.038893 1.37668 8.99550 13.04070 -0.039405 0.079977 0.103671 1.51177 7.75204 15.54477 -0.019878 0.012181 -0.006206 6.07812 2.04661 13.84341 0.017703 -0.006606 0.001974 5.11700 2.80174 15.54477 -0.019878 0.012181 -0.006206 2.47288 6.99691 13.84341 0.017703 -0.006606 0.001974 0.16114 7.14890 15.15089 0.039449 -0.015354 0.012190 0.23993 2.46791 14.56423 0.089297 0.060130 -0.004695 3.76637 2.19861 15.15089 0.039449 -0.015354 0.012190 3.84516 7.41821 14.56423 0.089297 0.060130 -0.004695 0.96686 1.21624 19.77458 -0.003010 -0.075549 0.041306 1.06966 7.00737 21.83601 0.093560 0.126874 -0.091704 4.57209 6.16654 19.77458 -0.003010 -0.075549 0.041306 4.67489 2.05707 21.83601 0.093560 0.126874 -0.091704 1.95058 0.07690 20.33561 -0.053134 -0.039355 0.013962 2.03704 8.15278 21.38647 -0.011718 -0.038455 -0.068103 5.55581 5.02720 20.33561 -0.053134 -0.039355 0.013962 5.64227 3.20248 21.38647 -0.011718 -0.038455 -0.068103 0.80637 4.76072 20.53228 -0.014949 -0.018735 -0.034768 1.12483 2.96442 22.55958 0.029833 0.016576 -0.020564 4.41160 -0.18957 20.53228 -0.014949 -0.018735 -0.034768 4.73007 7.91471 22.55958 0.029833 0.016576 -0.020564 1.69966 5.96374 19.94315 0.123881 0.050804 -0.040827 1.71488 1.90352 21.59206 -0.044297 -0.011099 -0.095465 5.30490 1.01345 19.94315 0.123881 0.050804 -0.040827 5.32012 6.85381 21.59206 -0.044297 -0.011099 -0.095465 2.48846 5.32075 23.66975 0.027371 0.027529 -0.080203 2.46604 3.05488 18.83820 0.022105 0.045921 0.057782 6.09369 0.37046 23.66975 0.027371 0.027529 -0.080203 6.07127 8.00517 18.83820 0.022105 0.045921 0.057782 0.33919 -0.17445 23.70313 0.050448 -0.078648 -0.023512 0.45549 7.80803 18.99168 -0.064268 0.046723 0.016040 3.94442 4.77584 23.70313 0.050448 -0.078648 -0.023512 4.06072 2.85773 18.99168 -0.064268 0.046723 0.016040 ----------------------------------------------------------------------------------- total drift: 0.001561 -0.001990 -0.005823 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.4003730145 eV energy without entropy= -504.3805073084 energy(sigma->0) = -504.39044016 d Force = 0.3843032E-02[-0.517E-03, 0.820E-02] d Energy = 0.3937482E-02-0.945E-04 d Force =-0.1940690E+02[-0.194E+02,-0.195E+02] d Ewald =-0.1940684E+02-0.620E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2904136E-02 (-0.2618746E+00) number of electron 320.0000007 magnetization augmentation part 24.2618475 magnetization free energy = -0.499247171912E+03 energy without entropy= -0.499227425338E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4653578E-02 (-0.5104728E-02) number of electron 320.0000007 magnetization augmentation part 24.2648387 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8352 0.8352 free energy = -0.499251825489E+03 energy without entropy= -0.499232423495E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.2356605E-03 (-0.5423787E-03) number of electron 320.0000007 magnetization augmentation part 24.2577025 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5921 0.8295 0.3547 free energy = -0.499252061150E+03 energy without entropy= -0.499232020852E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.3858750E-04 (-0.1748577E-02) number of electron 320.0000007 magnetization augmentation part 24.2653013 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0416 1.8723 1.0956 0.1568 free energy = -0.499252022562E+03 energy without entropy= -0.499233221596E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.4560142E-04 (-0.5029945E-03) number of electron 320.0000007 magnetization augmentation part 24.2732976 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8826 2.0559 1.0797 0.1608 0.2342 free energy = -0.499251976961E+03 energy without entropy= -0.499234692770E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4358861E-03 (-0.7974143E-04) number of electron 320.0000007 magnetization augmentation part 24.2607146 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9380 2.3675 0.9895 0.9895 0.1859 0.1574 free energy = -0.499251541075E+03 energy without entropy= -0.499231712296E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1615131E-04 (-0.2258352E-04) number of electron 320.0000007 magnetization augmentation part 24.2607146 magnetization free energy = -0.499251524923E+03 energy without entropy= -0.499231910303E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5220 2 -41.5220 3 -44.6341 4 -44.6341 5 -99.8703 6 -96.0574 7 -99.8703 8 -96.0562 9 -79.6182 10 -75.7574 11 -79.6182 12 -75.7578 13 -79.8267 14 -75.3834 15 -79.8267 16 -75.3826 17 -79.2194 18 -76.1969 19 -79.2194 20 -76.1968 21 -79.5781 22 -75.9948 23 -79.5781 24 -75.9945 25 -78.3413 26 -77.0841 27 -78.3413 28 -77.0841 29 -78.7153 30 -76.5299 31 -78.7153 32 -76.5299 33 -77.4477 34 -77.4122 35 -77.4477 36 -77.4121 37 -80.5991 38 -80.6699 39 -80.5991 40 -80.6699 41 -80.5146 42 -80.8842 43 -80.5146 44 -80.8842 45 -81.6897 46 -79.8113 47 -81.6897 48 -79.8113 49 -42.2780 50 -39.6714 51 -42.2780 52 -39.6712 53 -42.0692 54 -40.1521 55 -42.0692 56 -40.1522 57 -42.4350 58 -39.7164 59 -42.4351 60 -39.7162 61 -42.4990 62 -39.8185 63 -42.4990 64 -39.8187 65 -41.1203 66 -39.6518 67 -41.1203 68 -39.6520 69 -40.3050 70 -41.1869 71 -40.3049 72 -41.1868 73 -43.2892 74 -44.3392 75 -43.2892 76 -44.3392 77 -43.9666 78 -43.7944 79 -43.9666 80 -43.7944 81 -43.4883 82 -44.9310 83 -43.4883 84 -44.9310 85 -43.6695 86 -43.9102 87 -43.6695 88 -43.9102 89 -45.5088 90 -43.2318 91 -45.5088 92 -43.2318 93 -45.3944 94 -42.9886 95 -45.3944 96 -42.9886 E-fermi : -1.8755 XC(G=0): -4.3445 alpha+bet : -3.1374 Fermi energy: -1.8755083243 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2783 2.00000 2 -28.2627 2.00000 3 -26.3530 2.00000 4 -26.3449 2.00000 5 -25.6382 2.00000 6 -25.5987 2.00000 7 -25.4076 2.00000 8 -25.3710 2.00000 9 -25.2169 2.00000 10 -25.0665 2.00000 11 -25.0060 2.00000 12 -24.9798 2.00000 13 -24.4789 2.00000 14 -24.4783 2.00000 15 -24.4615 2.00000 16 -24.4422 2.00000 17 -24.1354 2.00000 18 -24.1231 2.00000 19 -24.1126 2.00000 20 -24.0994 2.00000 21 -23.9290 2.00000 22 -23.8473 2.00000 23 -23.4440 2.00000 24 -23.4281 2.00000 25 -23.0997 2.00000 26 -23.0830 2.00000 27 -22.1827 2.00000 28 -22.1709 2.00000 29 -21.8500 2.00000 30 -21.8466 2.00000 31 -21.6074 2.00000 32 -21.5208 2.00000 33 -21.2213 2.00000 34 -21.1301 2.00000 35 -20.3611 2.00000 36 -20.3273 2.00000 37 -20.3104 2.00000 38 -20.2745 2.00000 39 -20.1687 2.00000 40 -20.0817 2.00000 41 -14.5918 2.00000 42 -14.2274 2.00000 43 -14.1531 2.00000 44 -14.1355 2.00000 45 -13.6159 2.00000 46 -13.4466 2.00000 47 -13.3309 2.00000 48 -13.2501 2.00000 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-3.8071 2.00000 151 -3.7171 2.00000 152 -3.7148 2.00000 153 -3.4597 2.00000 154 -3.3977 2.00000 155 -2.5201 2.00000 156 -2.4312 2.00000 157 -2.2306 2.00000 158 -2.1526 2.00000 159 -1.9439 1.94683 160 -1.9150 1.73568 161 -1.8900 1.31736 162 -0.7895 0.00000 163 -0.0678 0.00000 164 0.0011 0.00000 165 0.7039 0.00000 166 0.9576 0.00000 167 1.2847 0.00000 168 1.5779 0.00000 169 1.6477 0.00000 170 1.6677 0.00000 171 2.0104 0.00000 172 2.0502 0.00000 173 2.3118 0.00000 174 2.4229 0.00000 175 2.4916 0.00000 176 2.6853 0.00000 177 2.6926 0.00000 178 2.8231 0.00000 179 2.9420 0.00000 180 3.0458 0.00000 181 3.0552 0.00000 182 3.1034 0.00000 183 3.1115 0.00000 184 3.2858 0.00000 185 3.3495 0.00000 186 3.4123 0.00000 187 3.5962 0.00000 188 3.6095 0.00000 189 3.6759 0.00000 190 3.7557 0.00000 191 3.7812 0.00000 192 3.8900 0.00000 193 4.0422 0.00000 194 4.1018 0.00000 195 4.1959 0.00000 196 4.2096 0.00000 197 4.2305 0.00000 198 4.3531 0.00000 199 4.4476 0.00000 200 4.5218 0.00000 201 4.5463 0.00000 202 4.7572 0.00000 203 4.8373 0.00000 204 4.8599 0.00000 205 4.9170 0.00000 206 4.9569 0.00000 207 5.1186 0.00000 208 5.1621 0.00000 209 5.2471 0.00000 210 5.3489 0.00000 211 5.3670 0.00000 212 5.3706 0.00000 213 5.4304 0.00000 214 5.4941 0.00000 215 5.5543 0.00000 216 5.5723 0.00000 217 5.6648 0.00000 218 5.6765 0.00000 219 5.7386 0.00000 220 5.7887 0.00000 221 5.8085 0.00000 222 5.8200 0.00000 223 5.8845 0.00000 224 5.8896 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2722 2.00000 2 -28.2643 2.00000 3 -26.3508 2.00000 4 -26.3467 2.00000 5 -25.6286 2.00000 6 -25.6089 2.00000 7 -25.3991 2.00000 8 -25.3814 2.00000 9 -25.1844 2.00000 10 -25.1059 2.00000 11 -25.0092 2.00000 12 -24.9956 2.00000 13 -24.5320 2.00000 14 -24.5240 2.00000 15 -24.4560 2.00000 16 -24.4463 2.00000 17 -24.1855 2.00000 18 -24.1810 2.00000 19 -24.0099 2.00000 20 -23.9853 2.00000 21 -23.8966 2.00000 22 -23.8416 2.00000 23 -23.4436 2.00000 24 -23.4356 2.00000 25 -23.0940 2.00000 26 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----------------------------------------------------------------------------------- total drift: 0.006454 0.002032 -0.020778 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.4095232151 eV energy without entropy= -504.3899085949 energy(sigma->0) = -504.39971591 d Force = 0.9079341E-02[ 0.746E-02, 0.107E-01] d Energy = 0.9150201E-02-0.709E-04 d Force =-0.1445846E+02[-0.144E+02,-0.145E+02] d Ewald =-0.1445845E+02-0.102E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009150 1 .order -0.009079 -0.010698 -0.007461 (g-gl).g = 0.404E-01 g.g = 0.392E-01 gl.gl = 0.433E-01 g(Force) = 0.392E-01 g(Stress)= 0.000E+00 ortho =-0.160E-02 gamma = 0.93234 trial = 0.28357 opt step = 0.93717 (harmonic = 0.93717) maximal distance =0.02069547 next E = -504.418051 (d E = -0.01768) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1895648E-01 (-0.1389214E+01) number of electron 320.0000005 magnetization augmentation part 24.2598494 magnetization free energy = -0.499232584594E+03 energy without entropy= -0.499213370511E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2493859E-01 (-0.2724431E-01) number of electron 320.0000005 magnetization augmentation part 24.2547613 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8339 0.8339 free energy = -0.499257523188E+03 energy without entropy= -0.499236915367E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1081582E-02 (-0.4780716E-03) number of electron 320.0000005 magnetization augmentation part 24.2866723 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6224 0.7692 0.4757 free energy = -0.499258604770E+03 energy without entropy= -0.499246125141E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1317646E-02 (-0.2861986E-03) number of electron 320.0000005 magnetization augmentation part 24.2407277 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0927 1.9929 1.0837 0.2015 free energy = -0.499257287124E+03 energy without entropy= -0.499235777409E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1604562E-02 (-0.3183188E-03) number of electron 320.0000005 magnetization augmentation part 24.2564568 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1418 2.3506 1.0072 1.0072 0.2024 free energy = -0.499255682562E+03 energy without entropy= -0.499235904375E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.6508360E-04 (-0.8559562E-04) number of electron 320.0000005 magnetization augmentation part 24.2564568 magnetization free energy = -0.499255747646E+03 energy without entropy= -0.499236423567E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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-0.19177 23.71347 -0.070409 -0.013123 -0.124218 0.44944 7.82160 18.99527 -0.001706 -0.002943 -0.045228 3.95022 4.75853 23.71347 -0.070409 -0.013123 -0.124218 4.05467 2.87131 18.99527 -0.001706 -0.002943 -0.045228 ----------------------------------------------------------------------------------- total drift: 0.001736 0.009622 0.009852 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.4181019937 eV energy without entropy= -504.3987779153 energy(sigma->0) = -504.40843995 d Force = 0.8341613E-02[-0.514E-03, 0.172E-01] d Energy = 0.8578779E-02-0.237E-03 d Force =-0.3299207E+02[-0.328E+02,-0.332E+02] d Ewald =-0.3299190E+02-0.176E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3247109E-02 (-0.3159002E+00) number of electron 320.0000006 magnetization augmentation part 24.2763929 magnetization free energy = -0.499258929670E+03 energy without entropy= -0.499242160805E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1376559E-01 (-0.8164232E-02) number of electron 320.0000006 magnetization augmentation part 24.2313170 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3697 0.3697 free energy = -0.499272695263E+03 energy without entropy= -0.499252822641E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.5822820E-02 (-0.9480056E-02) number of electron 320.0000006 magnetization augmentation part 24.2612369 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4409 0.6648 0.2170 free energy = -0.499266872443E+03 energy without entropy= -0.499248710291E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) : 0.7706980E-03 (-0.4932998E-02) number of electron 320.0000007 magnetization augmentation part 24.2860036 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5435 1.1578 0.2363 0.2363 free energy = -0.499266101745E+03 energy without entropy= -0.499252438538E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2258724E-02 (-0.4034537E-03) number of electron 320.0000006 magnetization augmentation part 24.2588508 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8670 2.0702 0.9567 0.2205 0.2205 free energy = -0.499263843021E+03 energy without entropy= -0.499243626714E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.2026028E-04 (-0.1248147E-03) number of electron 320.0000007 magnetization augmentation part 24.2698099 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8910 2.2228 0.8974 0.8974 0.2188 0.2188 free energy = -0.499263863282E+03 energy without entropy= -0.499245714798E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1187478E-03 (-0.6640605E-04) number of electron 320.0000006 magnetization augmentation part 24.2652905 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9785 2.3765 1.1350 1.1350 0.7867 0.2188 0.2188 free energy = -0.499263744534E+03 energy without entropy= -0.499244659838E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3505360E-05 (-0.9694193E-05) number of electron 320.0000006 magnetization augmentation part 24.2652905 magnetization free energy = -0.499263748039E+03 energy without entropy= -0.499244461261E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5006 2 -41.5005 3 -44.6299 4 -44.6299 5 -99.8846 6 -96.0426 7 -99.8846 8 -96.0438 9 -79.6132 10 -75.7490 11 -79.6132 12 -75.7480 13 -79.8453 14 -75.3790 15 -79.8453 16 -75.3798 17 -79.2286 18 -76.1657 19 -79.2286 20 -76.1665 21 -79.6074 22 -75.9758 23 -79.6074 24 -75.9768 25 -78.3455 26 -77.0775 27 -78.3455 28 -77.0774 29 -78.7251 30 -76.5188 31 -78.7251 32 -76.5188 33 -77.4517 34 -77.3918 35 -77.4515 36 -77.3920 37 -80.5905 38 -80.6490 39 -80.5905 40 -80.6490 41 -80.4959 42 -80.8722 43 -80.4959 44 -80.8722 45 -81.6981 46 -79.8425 47 -81.6981 48 -79.8425 49 -42.2766 50 -39.6578 51 -42.2766 52 -39.6574 53 -42.0828 54 -40.1543 55 -42.0829 56 -40.1544 57 -42.4613 58 -39.7277 59 -42.4613 60 -39.7276 61 -42.5047 62 -39.8478 63 -42.5047 64 -39.8481 65 -41.1201 66 -39.6053 67 -41.1200 68 -39.6058 69 -40.3090 70 -41.1403 71 -40.3088 72 -41.1404 73 -43.2753 74 -44.3023 75 -43.2753 76 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-0.045388 0.039047 0.001455 0.34604 -0.19742 23.71535 -0.027165 -0.045249 -0.069127 0.44750 7.82589 18.99590 0.010720 -0.010223 -0.042231 3.95127 4.75287 23.71535 -0.027165 -0.045249 -0.069127 4.05273 2.87559 18.99590 0.010720 -0.010223 -0.042231 ----------------------------------------------------------------------------------- total drift: -0.000910 0.000623 -0.002948 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.4282419745 eV energy without entropy= -504.4089551959 energy(sigma->0) = -504.41859859 d Force = 0.1009012E-01[ 0.769E-02, 0.125E-01] d Energy = 0.1013998E-01-0.499E-04 d Force =-0.1861125E+02[-0.186E+02,-0.187E+02] d Ewald =-0.1861125E+02-0.553E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010140 1 .order -0.010090 -0.012486 -0.007695 (g-gl).g = 0.499E-01 g.g = 0.543E-01 gl.gl = 0.392E-01 g(Force) = 0.543E-01 g(Stress)= 0.000E+00 ortho =-0.786E-03 gamma = 1.27279 trial = 0.23412 opt step = 0.61013 (harmonic = 0.61013) maximal distance =0.01763096 next E = -504.434371 (d E = -0.01627) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9595195E-02 (-0.8129479E+00) number of electron 320.0000013 magnetization augmentation part 24.2925118 magnetization free energy = -0.499254149339E+03 energy without entropy= -0.499239394908E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.2613161E-01 (-0.1735063E-01) number of electron 320.0000013 magnetization augmentation part 24.2357518 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5588 0.5588 free energy = -0.499280280952E+03 energy without entropy= -0.499259115658E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1226014E-01 (-0.2842743E-02) number of electron 320.0000013 magnetization augmentation part 24.2937669 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7509 1.1327 0.3691 free energy = -0.499268020813E+03 energy without entropy= -0.499254079450E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.3067915E-03 (-0.2879130E-03) number of electron 320.0000013 magnetization augmentation part 24.2539593 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0396 1.8916 0.9343 0.2931 free energy = -0.499268327604E+03 energy without entropy= -0.499246833315E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.2739928E-03 (-0.3825896E-03) number of electron 320.0000013 magnetization augmentation part 24.2987083 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0010 2.1676 0.9316 0.6388 0.2661 free energy = -0.499268601597E+03 energy without entropy= -0.499256516505E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.2049125E-02 (-0.3670579E-03) number of electron 320.0000013 magnetization augmentation part 24.2773323 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8864 2.2506 0.8607 0.8047 0.2748 0.2411 free energy = -0.499266552473E+03 energy without entropy= -0.499248459401E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1067986E-03 (-0.2695596E-03) number of electron 320.0000013 magnetization augmentation part 24.2728872 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9421 2.2836 1.1099 1.1099 0.7004 0.2685 0.1801 free energy = -0.499266445674E+03 energy without entropy= -0.499247328590E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 8) --------------------------------------- -------------------------------------------- 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7.93777 22.55209 0.030912 -0.017270 -0.034589 1.70759 5.96178 19.95818 0.064128 -0.047646 0.053638 1.70972 1.90979 21.58774 -0.035634 0.015144 -0.062288 5.31283 1.01149 19.95818 0.064128 -0.047646 0.053638 5.31495 6.86008 21.58774 -0.035634 0.015144 -0.062288 2.51222 5.33818 23.64827 0.001772 0.031546 -0.019260 2.45511 3.06948 18.84582 0.059333 0.049920 0.103080 6.11746 0.38789 23.64827 0.001772 0.031546 -0.019260 6.06035 8.01978 18.84582 0.059333 0.049920 0.103080 0.34772 -0.20650 23.71838 0.037302 -0.095668 0.016038 0.44438 7.83277 18.99692 0.029821 -0.022230 -0.037863 3.95296 4.74379 23.71838 0.037302 -0.095668 0.016038 4.04961 2.88247 18.99692 0.029821 -0.022230 -0.037863 ----------------------------------------------------------------------------------- total drift: 0.004045 0.004095 0.012526 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.4343960465 eV energy without entropy= -504.4161202889 energy(sigma->0) = -504.42525817 d Force = 0.6056626E-02[-0.245E-03, 0.124E-01] d Energy = 0.6154072E-02-0.974E-04 d Force =-0.2967788E+02[-0.295E+02,-0.298E+02] d Ewald =-0.2967782E+02-0.554E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1091125E-02 (-0.3531911E+00) number of electron 320.0000019 magnetization augmentation part 24.2779708 magnetization free energy = -0.499267536799E+03 energy without entropy= -0.499248805743E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.6411271E-02 (-0.7203430E-02) number of electron 320.0000019 magnetization augmentation part 24.2758543 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0765 1.0765 free energy = -0.499273948070E+03 energy without entropy= -0.499255037130E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1822058E-03 (-0.2204788E-03) number of electron 320.0000019 magnetization augmentation part 24.2851741 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0841 0.8439 1.3244 free energy = -0.499273765864E+03 energy without entropy= -0.499256737202E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2669495E-02 (-0.1043871E-02) number of electron 320.0000019 magnetization augmentation part 24.2556969 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0289 1.9166 0.9971 0.1730 free energy = -0.499276435359E+03 energy without entropy= -0.499255740553E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2433387E-02 (-0.2233947E-02) number of electron 320.0000019 magnetization augmentation part 24.2723194 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8399 2.0045 0.9931 0.2139 0.1482 free energy = -0.499274001971E+03 energy without entropy= -0.499254490228E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.4874277E-03 (-0.2211592E-03) number of electron 320.0000019 magnetization augmentation part 24.2800435 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9309 2.3749 0.9738 0.9738 0.1797 0.1522 free energy = -0.499273514544E+03 energy without entropy= -0.499255204001E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2621564E-06 (-0.1019394E-04) number of electron 320.0000019 magnetization augmentation part 24.2800435 magnetization free energy = -0.499273514806E+03 energy without entropy= -0.499254873185E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 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----------------------------------------------------------------------------------- -0.08252 -0.10189 15.10338 0.004405 0.015288 -0.034173 3.52271 4.84840 15.10338 0.004405 0.015288 -0.034173 6.83679 9.10456 21.18847 0.036059 0.055598 0.076963 3.23155 4.15427 21.18847 0.036059 0.055598 0.076963 3.15160 8.11557 18.85791 -0.005126 0.015058 0.045398 3.86122 1.66283 12.57071 -0.003973 -0.052354 0.057128 6.75684 3.16527 18.85791 -0.005126 0.015058 0.045398 0.25599 6.61313 12.57071 -0.003973 -0.052354 0.057128 0.77880 2.34586 18.67070 0.067527 -0.082746 0.008257 6.43174 7.65061 12.37768 -0.056003 0.029073 -0.004948 4.38404 7.29616 18.67070 0.067527 -0.082746 0.008257 2.82651 2.70032 12.37768 -0.056003 0.029073 -0.004948 3.20418 8.69513 20.29369 -0.129849 0.012351 0.039428 3.85288 0.61279 11.58079 -0.012587 0.015460 0.003358 6.80942 3.74483 20.29369 -0.129849 0.012351 0.039428 0.24765 5.56309 11.58079 -0.012587 0.015460 0.003358 3.09389 9.21746 17.92138 -0.067517 -0.030531 0.006297 3.61181 1.02371 13.98461 0.030635 0.003474 -0.021247 6.69912 4.26716 17.92138 -0.067517 -0.030531 0.006297 0.00657 5.97401 13.98461 0.030635 0.003474 -0.021247 1.97244 7.20092 18.81272 0.021329 0.038190 0.006559 5.20970 2.33574 12.68717 0.069430 0.025741 -0.011448 5.57768 2.25062 18.81272 0.021329 0.038190 0.006559 1.60446 7.28604 12.68717 0.069430 0.025741 -0.011448 1.36810 0.75372 16.35459 0.018964 0.025806 -0.027849 5.39565 8.95053 14.32654 0.021370 -0.038730 0.008210 4.97334 5.70401 16.35459 0.018964 0.025806 -0.027849 1.79042 4.00024 14.32654 0.021370 -0.038730 0.008210 2.22532 4.92863 16.90113 -0.063151 -0.049024 0.011143 4.85078 4.81978 13.64024 -0.012613 0.011159 0.014127 5.83055 -0.02166 16.90113 -0.063151 -0.049024 0.011143 1.24554 9.77008 13.64024 -0.012613 0.011159 0.014127 0.54889 7.85341 15.77331 -0.013926 -0.033695 0.020085 6.63652 1.92954 14.73017 -0.066876 0.033620 -0.001876 4.15412 2.90312 15.77331 -0.013926 -0.033695 0.020085 3.03129 6.87983 14.73017 -0.066876 0.033620 -0.001876 1.14038 0.60960 20.56181 -0.042255 -0.053660 0.048702 1.22797 7.94630 21.93147 0.072776 -0.035593 -0.012287 4.74561 5.55989 20.56181 -0.042255 -0.053660 0.048702 4.83321 2.99601 21.93147 0.072776 -0.035593 -0.012287 1.59042 5.36233 20.76090 0.053742 0.048371 0.003385 1.96650 2.70880 22.13392 0.032724 0.030223 -0.026660 5.19565 0.41203 20.76090 0.053742 0.048371 0.003385 5.57173 7.65909 22.13392 0.032724 0.030223 -0.026660 3.31374 5.15388 23.11694 0.023583 0.049304 -0.081334 3.21133 3.13759 19.47489 -0.007787 0.005613 -0.069985 6.91897 0.20358 23.11694 0.023583 0.049304 -0.081334 6.81656 8.08788 19.47489 -0.007787 0.005613 -0.069985 1.09389 1.40326 17.02749 0.000695 0.008020 0.042138 5.71913 8.43142 13.49682 -0.013795 -0.003487 -0.017088 4.69912 6.35356 17.02749 0.000695 0.008020 0.042138 2.11390 3.48112 13.49682 -0.013795 -0.003487 -0.017088 2.00834 0.16238 16.80104 -0.022806 0.017055 -0.003712 4.71566 9.63780 14.04376 -0.016996 0.019208 0.021017 5.61358 5.11267 16.80104 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6.98372 21.74594 0.030770 0.056517 -0.010118 4.56310 6.17433 19.76706 -0.003260 -0.022732 -0.002428 4.70929 2.03343 21.74594 0.030770 0.056517 -0.010118 1.94927 0.08776 20.30979 0.005852 -0.055314 0.056335 2.05260 8.16401 21.40107 -0.042163 0.006652 -0.052780 5.55450 5.03805 20.30979 0.005852 -0.055314 0.056335 5.65784 3.21372 21.40107 -0.042163 0.006652 -0.052780 0.80020 4.75563 20.55666 0.062670 0.076829 -0.076500 1.13416 2.99139 22.55002 -0.003013 -0.012969 -0.018019 4.40544 -0.19466 20.55666 0.062670 0.076829 -0.076500 4.73939 7.94168 22.55002 -0.003013 -0.012969 -0.018019 1.71058 5.96076 19.96163 0.057961 -0.039858 0.038078 1.70820 1.91179 21.58594 -0.043866 -0.016583 -0.077483 5.31581 1.01047 19.96163 0.057961 -0.039858 0.038078 5.31344 6.86208 21.58594 -0.043866 -0.016583 -0.077483 2.51680 5.34197 23.64357 -0.010535 0.033982 0.001095 2.45330 3.07308 18.84832 0.013495 0.046787 0.066306 6.12204 0.39167 23.64357 -0.010535 0.033982 0.001095 6.05853 8.02337 18.84832 0.013495 0.046787 0.066306 0.34937 -0.21382 23.72058 0.015229 -0.084952 0.010624 0.44280 7.83689 18.99701 -0.034685 -0.006296 0.004455 3.95461 4.73648 23.72058 0.015229 -0.084952 0.010624 4.04804 2.88660 18.99701 -0.034685 -0.006296 0.004455 ----------------------------------------------------------------------------------- total drift: 0.006313 0.000668 0.007108 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.4439170351 eV energy without entropy= -504.4252754140 energy(sigma->0) = -504.43459622 d Force = 0.9376457E-02[ 0.554E-02, 0.132E-01] d Energy = 0.9520989E-02-0.145E-03 d Force =-0.2439129E+02[-0.243E+02,-0.244E+02] d Ewald =-0.2439127E+02-0.240E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009521 1 .order -0.009376 -0.013213 -0.005540 (g-gl).g = 0.428E-01 g.g = 0.432E-01 gl.gl = 0.543E-01 g(Force) = 0.432E-01 g(Stress)= 0.000E+00 ortho =-0.651E-03 gamma = 0.78755 trial = 0.30932 opt step = 0.53265 (harmonic = 0.53265) maximal distance =0.01223661 next E = -504.445772 (d E = -0.01138) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2841110E-02 (-0.1840030E+00) number of electron 320.0000021 magnetization augmentation part 24.2810790 magnetization free energy = -0.499270673434E+03 energy without entropy= -0.499252180334E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3427436E-02 (-0.3786933E-02) number of electron 320.0000021 magnetization augmentation part 24.2756809 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0156 1.0156 free energy = -0.499274100871E+03 energy without entropy= -0.499254770456E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.8249512E-03 (-0.1784015E-03) number of electron 320.0000021 magnetization augmentation part 24.2976050 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7515 1.1444 0.3585 free energy = -0.499274925822E+03 energy without entropy= -0.499260787638E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.7125306E-03 (-0.1462888E-03) number of electron 320.0000021 magnetization augmentation part 24.2700497 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0580 1.9991 0.9840 0.1910 free energy = -0.499274213291E+03 energy without entropy= -0.499253824107E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3927446E-03 (-0.3831717E-04) number of electron 320.0000021 magnetization augmentation part 24.2815704 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0101 2.1641 0.9083 0.7780 0.1901 free energy = -0.499273820547E+03 energy without entropy= -0.499255424837E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.8341919E-04 (-0.1252688E-03) number of electron 320.0000021 magnetization augmentation part 24.2798188 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9560 2.3530 1.0340 1.0340 0.1914 0.1674 free energy = -0.499273903966E+03 energy without entropy= -0.499255224985E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.8331268E-04 (-0.7197016E-04) number of electron 320.0000021 magnetization augmentation part 24.2798188 magnetization free energy = -0.499273820653E+03 energy without entropy= -0.499255216574E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4896 2 -41.4896 3 -44.6267 4 -44.6267 5 -99.8810 6 -96.0278 7 -99.8810 8 -96.0281 9 -79.6357 10 -75.7432 11 -79.6357 12 -75.7425 13 -79.8547 14 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-0.023543 3.52167 4.84793 15.10325 0.005069 0.014751 -0.023543 6.83877 9.10524 21.18954 0.032940 0.051944 0.086611 3.23354 4.15495 21.18954 0.032940 0.051944 0.086611 3.15126 8.11509 18.86020 -0.011312 0.105637 -0.011558 3.86194 1.66386 12.57306 -0.048095 -0.189762 -0.075722 6.75650 3.16479 18.86020 -0.011312 0.105637 -0.011558 0.25671 6.61415 12.57306 -0.048095 -0.189762 -0.075722 0.77764 2.34671 18.67210 0.109153 -0.105203 0.007989 6.43188 7.64977 12.37847 -0.072725 0.054134 0.000029 4.38287 7.29700 18.67210 0.109153 -0.105203 0.007989 2.82665 2.69948 12.37847 -0.072725 0.054134 0.000029 3.20391 8.69896 20.29329 -0.115328 0.009988 0.068912 3.85368 0.61179 11.58193 -0.008243 0.094159 0.079603 6.80915 3.74866 20.29329 -0.115328 0.009988 0.068912 0.24845 5.56209 11.58193 -0.008243 0.094159 0.079603 3.09093 9.21518 17.92103 -0.061505 -0.040296 0.014528 3.61236 1.02384 13.98512 0.025733 -0.002496 0.014963 6.69616 4.26489 17.92103 -0.061505 -0.040296 0.014528 0.00713 5.97413 13.98512 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4.74562 5.56073 20.56064 -0.037087 -0.076046 0.065076 4.83488 2.99327 21.93082 0.072086 -0.084039 -0.037002 1.58976 5.36357 20.76427 0.063084 0.041010 0.006778 1.96659 2.70866 22.13290 0.062533 0.054519 -0.021311 5.19500 0.41328 20.76427 0.063084 0.041010 0.006778 5.57182 7.65895 22.13290 0.062533 0.054519 -0.021311 3.31768 5.15123 23.11692 0.043212 0.041693 -0.083222 3.20926 3.14115 19.47592 0.082518 -0.012219 -0.086597 6.92291 0.20093 23.11692 0.043212 0.041693 -0.083222 6.81450 8.09145 19.47592 0.082518 -0.012219 -0.086597 1.09257 1.40391 17.02602 0.003408 0.007246 0.046771 5.72174 8.43180 13.49751 -0.020480 -0.013291 -0.029039 4.69780 6.35420 17.02602 0.003408 0.007246 0.046771 2.11650 3.48151 13.49751 -0.020480 -0.013291 -0.029039 2.00725 0.16237 16.80076 -0.020851 0.014548 0.003136 4.71739 9.63861 14.04190 -0.007813 -0.001057 0.030501 5.61248 5.11266 16.80076 -0.020851 0.014548 0.003136 1.11215 4.68831 14.04190 -0.007813 -0.001057 0.030501 1.44544 4.51105 16.47880 -0.027338 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21.73525 0.024878 0.097448 0.015724 1.94903 0.08825 20.30759 0.002235 -0.049756 0.061022 2.05400 8.16508 21.40174 -0.041335 0.017554 -0.046819 5.55426 5.03854 20.30759 0.002235 -0.049756 0.061022 5.65924 3.21478 21.40174 -0.041335 0.017554 -0.046819 0.80038 4.75594 20.55841 0.060490 0.080813 -0.075819 1.13564 2.99421 22.54853 -0.025018 -0.010794 -0.007867 4.40562 -0.19435 20.55841 0.060490 0.080813 -0.075819 4.74088 7.94451 22.54853 -0.025018 -0.010794 -0.007867 1.71273 5.96003 19.96412 0.053635 -0.034963 0.027407 1.70711 1.91323 21.58463 -0.049870 -0.038967 -0.088347 5.31797 1.00973 19.96412 0.053635 -0.034963 0.027407 5.31234 6.86352 21.58463 -0.049870 -0.038967 -0.088347 2.52011 5.34470 23.64018 -0.014070 0.034911 0.012621 2.45198 3.07567 18.85013 -0.019303 0.044574 0.040190 6.12535 0.39440 23.64018 -0.014070 0.034911 0.012621 6.05722 8.02597 18.85013 -0.019303 0.044574 0.040190 0.35056 -0.21909 23.72217 -0.003007 -0.075831 0.004518 0.44166 7.83987 18.99708 -0.080774 0.005261 0.034865 3.95580 4.73120 23.72217 -0.003007 -0.075831 0.004518 4.04690 2.88958 18.99708 -0.080774 0.005261 0.034865 ----------------------------------------------------------------------------------- total drift: 0.001894 -0.009881 0.000702 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.4459762854 eV energy without entropy= -504.4273722062 energy(sigma->0) = -504.43667425 d Force = 0.1997058E-02[-0.581E-05, 0.400E-02] d Energy = 0.2059250E-02-0.622E-04 d Force =-0.1755223E+02[-0.175E+02,-0.176E+02] d Ewald =-0.1755222E+02-0.115E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.6973415E-03 (-0.3365190E+00) number of electron 320.0000028 magnetization augmentation part 24.2853193 magnetization free energy = -0.499274601307E+03 energy without entropy= -0.499257264330E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.7923034E-02 (-0.7096040E-02) number of electron 320.0000028 magnetization augmentation part 24.2581845 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7513 0.7513 free energy = -0.499282524342E+03 energy without entropy= -0.499261115672E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.5110912E-02 (-0.7265334E-03) number of electron 320.0000028 magnetization augmentation part 24.3194622 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6661 1.1007 0.2315 free energy = -0.499287635254E+03 energy without entropy= -0.499281981536E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.7489914E-02 (-0.2605264E-03) number of electron 320.0000028 magnetization augmentation part 24.2817044 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0484 1.9233 0.9886 0.2333 free energy = -0.499280145340E+03 energy without entropy= -0.499262023424E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.3000623E-03 (-0.3329428E-03) number of electron 320.0000028 magnetization augmentation part 24.2782577 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8667 2.0018 0.9958 0.2346 0.2346 free energy = -0.499280445403E+03 energy without entropy= -0.499261832342E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.2129799E-03 (-0.4035687E-03) number of electron 320.0000028 magnetization augmentation part 24.2791745 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9088 2.0785 1.0326 1.0326 0.2332 0.1669 free energy = -0.499280232423E+03 energy without entropy= -0.499261628181E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3951005E-04 (-0.3239924E-04) number of electron 320.0000028 magnetization augmentation part 24.2791745 magnetization free energy = -0.499280192913E+03 energy without entropy= -0.499261951915E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4893 2 -41.4893 3 -44.6254 4 -44.6254 5 -99.8808 6 -96.0285 7 -99.8808 8 -96.0271 9 -79.6315 10 -75.7291 11 -79.6315 12 -75.7290 13 -79.8638 14 -75.3523 15 -79.8638 16 -75.3526 17 -79.2177 18 -76.1596 19 -79.2177 20 -76.1592 21 -79.5956 22 -75.9739 23 -79.5956 24 -75.9740 25 -78.3667 26 -77.0725 27 -78.3667 28 -77.0726 29 -78.7432 30 -76.5063 31 -78.7432 32 -76.5063 33 -77.4519 34 -77.4111 35 -77.4520 36 -77.4110 37 -80.5770 38 -80.5946 39 -80.5770 40 -80.5946 41 -80.5120 42 -80.8563 43 -80.5120 44 -80.8563 45 -81.7183 46 -79.8722 47 -81.7183 48 -79.8722 49 -42.3136 50 -39.6437 51 -42.3136 52 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0.124E+02 -.635E+01 0.192E+01 0.360E+01 0.740E-04 0.222E-03 0.407E-02 ----------------------------------------------------------------------------------------------- 0.999E+01 0.489E+02 0.878E+02 0.497E-13 0.249E-13 -.709E-12 -.996E+01 -.488E+02 -.888E+02 -.197E-01 -.220E-01 0.109E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.08475 -0.10269 15.10270 0.003347 0.008962 -0.012928 3.52049 4.84761 15.10270 0.003347 0.008962 -0.012928 6.84175 9.10695 21.19231 0.028954 0.030290 0.071429 3.23651 4.15665 21.19231 0.028954 0.030290 0.071429 3.15066 8.11631 18.86279 0.001598 -0.009542 -0.007065 3.86200 1.66187 12.57463 -0.034384 0.023207 -0.038970 6.75589 3.16602 18.86279 0.001598 -0.009542 -0.007065 0.25677 6.61216 12.57463 -0.034384 0.023207 -0.038970 0.77808 2.34594 18.67394 0.053614 -0.040276 0.029667 6.43081 7.64968 12.37944 -0.010770 -0.010351 0.013414 4.38332 7.29623 18.67394 0.053614 -0.040276 0.029667 2.82557 2.69938 12.37944 -0.010770 -0.010351 0.013414 3.20162 8.70379 20.29398 -0.066993 0.016356 0.068358 3.85451 0.61219 11.58467 -0.009625 0.006953 0.003341 6.80685 3.75349 20.29398 -0.066993 0.016356 0.068358 0.24927 5.56248 11.58467 -0.009625 0.006953 0.003341 3.08628 9.21173 17.92084 -0.039897 0.021920 -0.029985 3.61348 1.02395 13.98601 0.015659 -0.024663 0.038288 6.69152 4.26143 17.92084 -0.039897 0.021920 -0.029985 0.00824 5.97424 13.98601 0.015659 -0.024663 0.038288 1.97387 7.20167 18.82425 -0.049024 -0.023574 0.007734 5.21005 2.33665 12.69022 0.049485 0.026216 -0.022501 5.57911 2.25137 18.82425 -0.049024 -0.023574 0.007734 1.60481 7.28695 12.69022 0.049485 0.026216 -0.022501 1.36551 0.75345 16.35334 0.005488 0.050491 -0.012356 5.39630 8.94886 14.32692 -0.021092 0.022954 0.001576 4.97075 5.70374 16.35334 0.005488 0.050491 -0.012356 1.79106 3.99857 14.32692 -0.021092 0.022954 0.001576 2.21986 4.92713 16.89962 -0.042099 0.010024 0.040634 4.84896 4.81673 13.64339 0.050965 -0.061475 -0.072001 5.82510 -0.02316 16.89962 -0.042099 0.010024 0.040634 1.24373 9.76702 13.64339 0.050965 -0.061475 -0.072001 0.54736 7.85178 15.77506 -0.006144 -0.057843 -0.001210 6.63405 1.92873 14.72991 -0.001684 0.018141 0.084739 4.15260 2.90149 15.77506 -0.006144 -0.057843 -0.001210 3.02881 6.87903 14.72991 -0.001684 0.018141 0.084739 1.13977 0.61016 20.56032 -0.023148 -0.070485 0.050759 1.23290 7.93879 21.92940 0.040977 -0.026046 -0.015937 4.74500 5.56046 20.56032 -0.023148 -0.070485 0.050759 4.83814 2.98850 21.92940 0.040977 -0.026046 -0.015937 1.59004 5.36578 20.76848 0.056859 -0.004957 0.028753 1.96777 2.70942 22.13128 0.022519 0.022982 -0.039106 5.19528 0.41548 20.76848 0.056859 -0.004957 0.028753 5.57300 7.65971 22.13128 0.022519 0.022982 -0.039106 3.32321 5.14872 23.11546 0.038769 0.023077 0.011921 3.20816 3.14527 19.47570 0.081153 0.015013 -0.006997 6.92844 0.19842 23.11546 0.038769 0.023077 0.011921 6.81340 8.09557 19.47570 0.081153 0.015013 -0.006997 1.09103 1.40481 17.02504 0.011493 -0.010653 0.030232 5.72456 8.43205 13.49786 -0.021117 -0.030115 -0.042564 4.69626 6.35511 17.02504 0.011493 -0.010653 0.030232 2.11933 3.48175 13.49786 -0.021117 -0.030115 -0.042564 2.00556 0.16261 16.80048 -0.022234 0.014025 0.002329 4.71936 9.63958 14.04016 0.009624 -0.030973 0.047429 5.61079 5.11290 16.80048 -0.022234 0.014025 0.002329 1.11413 4.68928 14.04016 0.009624 -0.030973 0.047429 1.44317 4.50973 16.47803 -0.055403 -0.011133 -0.002063 5.73804 5.26733 13.75470 -0.048837 -0.032807 -0.011526 5.04841 9.46003 16.47803 -0.055403 -0.011133 -0.002063 2.13280 0.31703 13.75470 -0.048837 -0.032807 -0.011526 1.91734 5.82092 17.15560 -0.017465 -0.013355 -0.054141 4.98146 4.03016 13.04839 -0.007470 0.034189 0.082273 5.52258 0.87062 17.15560 -0.017465 -0.013355 -0.054141 1.37623 8.98046 13.04839 -0.007470 0.034189 0.082273 1.49918 7.75059 15.52362 0.000440 0.029639 0.030060 6.07552 2.03785 13.84763 -0.012019 0.004245 -0.051232 5.10441 2.80030 15.52362 0.000440 0.029639 0.030060 2.47029 6.98814 13.84763 -0.012019 0.004245 -0.051232 0.14704 7.13918 15.16625 0.041452 -0.001265 -0.014274 0.23278 2.46403 14.57586 0.017703 0.003326 -0.012155 3.75228 2.18889 15.16625 0.041452 -0.001265 -0.014274 3.83802 7.41432 14.57586 0.017703 0.003326 -0.012155 0.95556 1.22434 19.76582 -0.004286 -0.015743 -0.010377 1.11427 6.97935 21.72251 0.006594 0.034061 0.022702 4.56079 6.17464 19.76582 -0.004286 -0.015743 -0.010377 4.71950 2.02906 21.72251 0.006594 0.034061 0.022702 1.94877 0.08800 20.30594 -0.011099 -0.039501 0.072108 2.05500 8.16667 21.40175 -0.007441 0.028878 -0.060063 5.55401 5.03829 20.30594 -0.011099 -0.039501 0.072108 5.66024 3.21637 21.40175 -0.007441 0.028878 -0.060063 0.80163 4.75770 20.55925 0.060658 0.083843 -0.060280 1.13702 2.99747 22.54658 -0.006135 -0.017840 -0.016042 4.40687 -0.19260 20.55925 0.060658 0.083843 -0.060280 4.74225 7.94776 22.54658 -0.006135 -0.017840 -0.016042 1.71627 5.95854 19.96762 0.059943 0.002812 -0.016055 1.70493 1.91431 21.58154 -0.028590 -0.003976 -0.059492 5.32151 1.00824 19.96762 0.059943 0.002812 -0.016055 5.31016 6.86461 21.58154 -0.028590 -0.003976 -0.059492 2.52389 5.34861 23.63627 0.045849 0.020389 -0.022747 2.45006 3.07959 18.85301 -0.058674 0.034409 -0.002649 6.12913 0.39832 23.63627 0.045849 0.020389 -0.022747 6.05530 8.02988 18.85301 -0.058674 0.034409 -0.002649 0.35196 -0.22681 23.72417 -0.060717 -0.037839 -0.045291 0.43890 7.84358 18.99775 -0.036799 -0.011990 0.002256 3.95719 4.72349 23.72417 -0.060717 -0.037839 -0.045291 4.04413 2.89329 18.99775 -0.036799 -0.011990 0.002256 ----------------------------------------------------------------------------------- total drift: 0.010461 -0.001210 0.000806 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.4549867626 eV energy without entropy= -504.4367457649 energy(sigma->0) = -504.44586626 d Force = 0.8981522E-02[ 0.579E-02, 0.122E-01] d Energy = 0.9010477E-02-0.290E-04 d Force =-0.2118846E+02[-0.212E+02,-0.212E+02] d Ewald =-0.2118848E+02 0.159E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009010 1 .order -0.008982 -0.012168 -0.005795 (g-gl).g = 0.332E-01 g.g = 0.344E-01 gl.gl = 0.432E-01 g(Force) = 0.344E-01 g(Stress)= 0.000E+00 ortho =-0.260E-04 gamma = 0.76693 trial = 0.35399 opt step = 0.67584 (harmonic = 0.67584) maximal distance =0.01221588 next E = -504.457592 (d E = -0.01162) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4465143E-02 (-0.2782157E+00) number of electron 320.0000034 magnetization augmentation part 24.2842606 magnetization free energy = -0.499275767279E+03 energy without entropy= -0.499258443423E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.6457434E-02 (-0.5865886E-02) number of electron 320.0000033 magnetization augmentation part 24.2601176 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7591 0.7591 free energy = -0.499282224713E+03 energy without entropy= -0.499261022272E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4604562E-02 (-0.5740075E-03) number of electron 320.0000034 magnetization augmentation part 24.3169874 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6634 1.1011 0.2258 free energy = -0.499286829275E+03 energy without entropy= -0.499280534485E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.6477716E-02 (-0.2226865E-03) number of electron 320.0000034 magnetization augmentation part 24.2814016 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0579 1.9559 0.9896 0.2283 free energy = -0.499280351559E+03 energy without entropy= -0.499262409820E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1652603E-03 (-0.2130314E-03) number of electron 320.0000034 magnetization augmentation part 24.2780688 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8803 2.0125 0.9952 0.2826 0.2307 free energy = -0.499280516819E+03 energy without entropy= -0.499261970456E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.7594054E-04 (-0.2976144E-03) number of electron 320.0000034 magnetization augmentation part 24.2787566 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9124 2.0672 1.0491 1.0491 0.2286 0.1679 free energy = -0.499280440879E+03 energy without entropy= -0.499261968176E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.5171126E-04 (-0.3840871E-04) number of electron 320.0000034 magnetization augmentation part 24.2787566 magnetization free energy = -0.499280389167E+03 energy without entropy= -0.499262305306E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4874 2 -41.4874 3 -44.6237 4 -44.6237 5 -99.8794 6 -96.0273 7 -99.8794 8 -96.0262 9 -79.6267 10 -75.7160 11 -79.6267 12 -75.7161 13 -79.8712 14 -75.3645 15 -79.8712 16 -75.3645 17 -79.2241 18 -76.1686 19 -79.2241 20 -76.1683 21 -79.5831 22 -75.9597 23 -79.5831 24 -75.9596 25 -78.3692 26 -77.0676 27 -78.3692 28 -77.0677 29 -78.7431 30 -76.5069 31 -78.7431 32 -76.5069 33 -77.4483 34 -77.4124 35 -77.4484 36 -77.4123 37 -80.5708 38 -80.5839 39 -80.5708 40 -80.5839 41 -80.5193 42 -80.8497 43 -80.5193 44 -80.8497 45 -81.7244 46 -79.8735 47 -81.7244 48 -79.8735 49 -42.3087 50 -39.6344 51 -42.3087 52 -39.6344 53 -42.0974 54 -40.1436 55 -42.0974 56 -40.1436 57 -42.4726 58 -39.7144 59 -42.4726 60 -39.7144 61 -42.5225 62 -39.7648 63 -42.5225 64 -39.7647 65 -41.1155 66 -39.6743 67 -41.1155 68 -39.6743 69 -40.2873 70 -41.1663 71 -40.2873 72 -41.1662 73 -43.2819 74 -44.1673 75 -43.2819 76 -44.1673 77 -43.9393 78 -43.7990 79 -43.9393 80 -43.7990 81 -43.4234 82 -44.9270 83 -43.4234 84 -44.9270 85 -43.6569 86 -43.8690 87 -43.6569 88 -43.8690 89 -45.5365 90 -43.3019 91 -45.5365 92 -43.3019 93 -45.4141 94 -43.0850 95 -45.4141 96 -43.0850 E-fermi : -1.8561 XC(G=0): -4.3394 alpha+bet : -3.1374 Fermi energy: -1.8560883595 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3310 2.00000 2 -28.3149 2.00000 3 -26.3691 2.00000 4 -26.3615 2.00000 5 -25.6112 2.00000 6 -25.5702 2.00000 7 -25.3706 2.00000 8 -25.3494 2.00000 9 -25.2286 2.00000 10 -25.0583 2.00000 11 -24.9630 2.00000 12 -24.9519 2.00000 13 -24.5433 2.00000 14 -24.5424 2.00000 15 -24.4595 2.00000 16 -24.4400 2.00000 17 -24.1785 2.00000 18 -24.1589 2.00000 19 -24.1402 2.00000 20 -24.1103 2.00000 21 -23.9825 2.00000 22 -23.8863 2.00000 23 -23.4801 2.00000 24 -23.4661 2.00000 25 -23.1233 2.00000 26 -23.1072 2.00000 27 -22.1848 2.00000 28 -22.1734 2.00000 29 -21.8570 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-.215E-01 0.109E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.08582 -0.10298 15.10219 0.001730 0.003822 -0.003090 3.51941 4.84732 15.10219 0.001730 0.003822 -0.003090 6.84446 9.10850 21.19483 0.025393 0.010180 0.057024 3.23922 4.15821 21.19483 0.025393 0.010180 0.057024 3.15011 8.11742 18.86514 0.012696 -0.113701 -0.003615 3.86205 1.66005 12.57606 -0.021543 0.219881 0.000209 6.75534 3.16713 18.86514 0.012696 -0.113701 -0.003615 0.25682 6.61035 12.57606 -0.021543 0.219881 0.000209 0.77849 2.34524 18.67560 0.004433 0.018138 0.049039 6.42983 7.64959 12.38031 0.043776 -0.067852 0.023657 4.38372 7.29553 18.67560 0.004433 0.018138 0.049039 2.82460 2.69930 12.38031 0.043776 -0.067852 0.023657 3.19953 8.70818 20.29461 -0.022907 0.022685 0.067714 3.85526 0.61254 11.58716 -0.010678 -0.077890 -0.072385 6.80477 3.75788 20.29461 -0.022907 0.022685 0.067714 0.25003 5.56284 11.58716 -0.010678 -0.077890 -0.072385 3.08206 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23.63272 0.099646 0.006663 -0.053917 6.05355 8.03344 18.85563 -0.094669 0.025299 -0.041530 0.35323 -0.23382 23.72600 -0.112132 -0.002790 -0.090542 0.43639 7.84696 18.99837 0.003707 -0.027764 -0.027821 3.95846 4.71648 23.72600 -0.112132 -0.002790 -0.090542 4.04162 2.89666 18.99837 0.003707 -0.027764 -0.027821 ----------------------------------------------------------------------------------- total drift: 0.010942 -0.001273 -0.000857 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.4575841549 eV energy without entropy= -504.4395002937 energy(sigma->0) = -504.44854222 d Force = 0.2602283E-02[-0.642E-04, 0.527E-02] d Energy = 0.2597392E-02 0.489E-05 d Force =-0.1920799E+02[-0.192E+02,-0.192E+02] d Ewald =-0.1920799E+02 0.752E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1353863E-02 (-0.4020248E+00) number of electron 320.0000038 magnetization augmentation part 24.2824767 magnetization free energy = -0.499279087016E+03 energy without entropy= -0.499261895516E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.7839794E-02 (-0.7989942E-02) number of electron 320.0000038 magnetization augmentation part 24.2646338 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7750 0.7750 free energy = -0.499286926810E+03 energy without entropy= -0.499266226038E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3769009E-02 (-0.4706361E-03) number of electron 320.0000038 magnetization augmentation part 24.3137421 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6493 1.0721 0.2265 free energy = -0.499290695819E+03 energy without entropy= -0.499283615546E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.5261963E-02 (-0.2056661E-03) number of electron 320.0000038 magnetization augmentation part 24.2795569 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1084 2.1310 0.9711 0.2232 free energy = -0.499285433856E+03 energy without entropy= -0.499267535579E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.7188697E-04 (-0.1659634E-03) number of electron 320.0000038 magnetization augmentation part 24.2776245 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9624 2.1988 0.9593 0.2237 0.4678 free energy = -0.499285505743E+03 energy without entropy= -0.499267289345E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.5522435E-04 (-0.2447075E-03) number of electron 320.0000038 magnetization augmentation part 24.2780149 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9108 2.2833 0.9357 0.9357 0.2240 0.1754 free energy = -0.499285560967E+03 energy without entropy= -0.499267463496E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.9937331E-04 (-0.7208477E-04) number of electron 320.0000038 magnetization augmentation part 24.2780149 magnetization free energy = -0.499285461594E+03 energy without entropy= -0.499267531029E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4916 2 -41.4916 3 -44.6180 4 -44.6180 5 -99.8860 6 -96.0251 7 -99.8860 8 -96.0240 9 -79.6489 10 -75.7329 11 -79.6489 12 -75.7333 13 -79.8720 14 -75.3433 15 -79.8720 16 -75.3426 17 -79.2182 18 -76.1548 19 -79.2182 20 -76.1545 21 -79.5837 22 -75.9585 23 -79.5837 24 -75.9581 25 -78.3723 26 -77.0627 27 -78.3723 28 -77.0628 29 -78.7415 30 -76.5166 31 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-5.18084 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78382.72590 78392.34056-84984.68254 -232.46954 621.30895 103.51743 Hartree 83147.14419 83344.44313-77425.57591 -87.50989 289.27819 82.56845 E(xc) -1469.50481 -1470.64029 -1472.49573 -0.80108 1.72875 0.16384 Local ************************158079.36275 283.13083 -826.87948 -186.93930 n-local -844.12905 -838.24600 -852.52485 -1.82360 2.63680 0.72452 augment 205.41600 212.55654 217.81060 2.37041 -5.53288 0.19573 Kinetic 6044.59027 6133.56532 6227.76436 36.97240 -81.96457 1.09941 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70236 -6.83766 -5.81860 0.02794 0.19295 -0.02590 ------------------------------------------------------------------------------------- Total 2.50260 -3.51303 -3.42126 -0.10253 0.76870 1.30419 in kB 2.16025 -3.03245 -2.95324 -0.08850 0.66355 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0.197E+01 0.366E+01 0.221E-03 0.615E-03 0.995E-03 -.559E+02 0.325E+02 -.236E+03 0.613E+02 -.362E+02 0.241E+03 -.549E+01 0.372E+01 -.504E+01 0.835E-04 0.465E-03 0.123E-03 -.335E+02 0.147E+02 -.154E+02 0.400E+02 -.167E+02 0.116E+02 -.644E+01 0.197E+01 0.366E+01 0.220E-03 0.673E-03 0.112E-02 ----------------------------------------------------------------------------------------------- 0.749E+01 0.461E+02 0.900E+02 -.135E-12 0.224E-12 -.639E-11 -.749E+01 -.460E+02 -.902E+02 0.691E-02 -.450E-01 0.178E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.08702 -0.10324 15.10157 0.002916 0.000532 0.005246 3.51822 4.84705 15.10157 0.002916 0.000532 0.005246 6.84798 9.11045 21.19870 0.022435 -0.015754 0.038150 3.24275 4.16015 21.19870 0.022435 -0.015754 0.038150 3.14970 8.11672 18.86776 -0.041680 -0.017873 -0.041336 3.86174 1.66180 12.57768 0.050013 0.032714 -0.031342 6.75493 3.16642 18.86776 -0.041680 -0.017873 -0.041336 0.25650 6.61209 12.57768 0.050013 0.032714 -0.031342 0.77903 2.34475 18.67835 -0.018890 0.050727 0.062327 6.42948 7.64832 12.38172 -0.004848 -0.003014 0.019196 4.38426 7.29505 18.67835 -0.018890 0.050727 0.062327 2.82424 2.69802 12.38172 -0.004848 -0.003014 0.019196 3.19676 8.71357 20.29650 0.026055 -0.004286 0.009730 3.85594 0.61160 11.58875 -0.011090 0.002697 -0.013307 6.80199 3.76327 20.29650 0.026055 -0.004286 0.009730 0.25070 5.56190 11.58875 -0.011090 0.002697 -0.013307 3.07689 9.20636 17.91926 0.014392 0.000301 -0.003995 3.61576 1.02337 13.98877 -0.001183 -0.012720 0.032915 6.68213 4.25606 17.91926 0.014392 0.000301 -0.003995 0.01052 5.97366 13.98877 -0.001183 -0.012720 0.032915 1.97380 7.20169 18.83680 -0.038127 -0.059655 0.002462 5.21198 2.33844 12.69271 -0.034135 -0.011272 -0.035846 5.57904 2.25139 18.83680 -0.038127 -0.059655 0.002462 1.60674 7.28874 12.69271 -0.034135 -0.011272 -0.035846 1.36293 0.75481 16.35163 0.010167 0.043191 0.001335 5.39629 8.94784 14.32737 0.017400 -0.005788 -0.028241 4.96816 5.70510 16.35163 0.010167 0.043191 0.001335 1.79106 3.99755 14.32737 0.017400 -0.005788 -0.028241 2.21270 4.92591 16.89934 -0.038983 -0.027684 0.022364 4.84868 4.81147 13.64441 -0.012008 0.016120 -0.006061 5.81793 -0.02439 16.89934 -0.038983 -0.027684 0.022364 1.24344 9.76177 13.64441 -0.012008 0.016120 -0.006061 0.54555 7.84817 15.77688 0.012094 -0.016929 0.015616 6.63140 1.92846 14.73241 0.050565 0.022941 0.081190 4.15078 2.89787 15.77688 0.012094 -0.016929 0.015616 3.02617 6.87876 14.73241 0.050565 0.022941 0.081190 1.13837 0.60850 20.56036 -0.027494 -0.010632 -0.000238 1.23944 7.92994 21.92670 -0.006480 0.054569 0.012911 4.74361 5.55879 20.56036 -0.027494 -0.010632 -0.000238 4.84468 2.97964 21.92670 -0.006480 0.054569 0.012911 1.59146 5.36926 20.77749 0.073735 -0.019834 -0.000305 1.96983 2.71081 22.12720 -0.041011 -0.021360 -0.059455 5.19670 0.41897 20.77749 0.073735 -0.019834 -0.000305 5.57506 7.66110 22.12720 -0.041011 -0.021360 -0.059455 3.33456 5.14394 23.11436 0.006556 0.033289 0.034827 3.20741 3.15398 19.47640 -0.051479 0.052572 0.040405 6.93979 0.19364 23.11436 0.006556 0.033289 0.034827 6.81264 8.10427 19.47640 -0.051479 0.052572 0.040405 1.08835 1.40611 17.02339 0.010956 -0.011980 0.025409 5.72966 8.43174 13.49759 -0.045843 -0.024472 -0.019403 4.69359 6.35641 17.02339 0.010956 -0.011980 0.025409 2.12443 3.48145 13.49759 -0.045843 -0.024472 -0.019403 2.00186 0.16331 16.79996 -0.029161 0.017414 -0.004478 4.72364 9.64045 14.03786 -0.016814 -0.025923 0.046563 5.60710 5.11361 16.79996 -0.029161 0.017414 -0.004478 1.11841 4.69015 14.03786 -0.016814 -0.025923 0.046563 1.43736 4.50666 16.47617 -0.034823 -0.009583 -0.002007 5.73413 5.26515 13.75499 0.000096 -0.019581 -0.010866 5.04260 9.45695 16.47617 -0.034823 -0.009583 -0.002007 2.12889 0.31485 13.75499 0.000096 -0.019581 -0.010866 1.91002 5.82231 17.14174 -0.032390 0.031453 -0.037002 4.98168 4.02533 13.05235 0.014599 -0.042319 0.021647 5.51526 0.87202 17.14174 -0.032390 0.031453 -0.037002 1.37645 8.97563 13.05235 0.014599 -0.042319 0.021647 1.49673 7.75212 15.52070 0.001639 0.024886 0.037986 6.07555 2.03529 13.84787 -0.027478 0.019526 -0.058122 5.10196 2.80183 15.52070 0.001639 0.024886 0.037986 2.47031 6.98558 13.84787 -0.027478 0.019526 -0.058122 0.14673 7.13588 15.16779 0.027071 -0.019582 -0.029539 0.23186 2.46275 14.57821 -0.015196 -0.012911 -0.006832 3.75197 2.18559 15.16779 0.027071 -0.019582 -0.029539 3.83709 7.41304 14.57821 -0.015196 -0.012911 -0.006832 0.95296 1.22416 19.76416 0.004630 -0.051145 0.036180 1.12537 6.97582 21.69825 -0.020970 -0.043992 0.042432 4.55819 6.17446 19.76416 0.004630 -0.051145 0.036180 4.73060 2.02553 21.69825 -0.020970 -0.043992 0.042432 1.94788 0.08698 20.30417 -0.011639 -0.035881 0.082131 2.05734 8.17044 21.40054 0.037045 0.042996 -0.070542 5.55312 5.03728 20.30417 -0.011639 -0.035881 0.082131 5.66257 3.22015 21.40054 0.037045 0.042996 -0.070542 0.80512 4.76261 20.56010 0.035608 0.063236 -0.026392 1.13987 3.00338 22.54240 0.020184 -0.026281 -0.026740 4.41036 -0.18769 20.56010 0.035608 0.063236 -0.026392 4.74511 7.95368 22.54240 0.020184 -0.026281 -0.026740 1.72430 5.95627 19.97346 0.067648 0.032379 -0.034801 1.70053 1.91690 21.57495 0.009652 0.044114 -0.015321 5.32953 1.00598 19.97346 0.067648 0.032379 -0.034801 5.30576 6.86719 21.57495 0.009652 0.044114 -0.015321 2.53297 5.35634 23.62774 0.077218 0.012636 -0.031069 2.44468 3.08764 18.85790 -0.015274 0.027012 0.015010 6.13820 0.40605 23.62774 0.077218 0.012636 -0.031069 6.04992 8.03794 18.85790 -0.015274 0.027012 0.015010 0.35273 -0.24185 23.72651 -0.065562 -0.033214 -0.035333 0.43359 7.85032 18.99858 0.049882 -0.041641 -0.057458 3.95797 4.70844 23.72651 -0.065562 -0.033214 -0.035333 4.03882 2.90002 18.99858 0.049882 -0.041641 -0.057458 ----------------------------------------------------------------------------------- total drift: 0.005951 0.001471 -0.003093 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.4663065678 eV energy without entropy= -504.4483760031 energy(sigma->0) = -504.45734129 d Force = 0.8683984E-02[ 0.485E-02, 0.125E-01] d Energy = 0.8722413E-02-0.384E-04 d Force =-0.1245695E+02[-0.124E+02,-0.125E+02] d Ewald =-0.1245697E+02 0.200E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008722 1 .order -0.008684 -0.012521 -0.004847 (g-gl).g = 0.352E-01 g.g = 0.351E-01 gl.gl = 0.344E-01 g(Force) = 0.351E-01 g(Stress)= 0.000E+00 ortho =-0.199E-03 gamma = 1.02197 trial = 0.35876 opt step = 0.58531 (harmonic = 0.58531) maximal distance =0.01099268 next E = -504.467798 (d E = -0.01021) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3375840E-02 (-0.1605391E+00) number of electron 320.0000041 magnetization augmentation part 24.2807104 magnetization free energy = -0.499282185127E+03 energy without entropy= -0.499264890499E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3155496E-02 (-0.3214245E-02) number of electron 320.0000041 magnetization augmentation part 24.2693691 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7807 0.7807 free energy = -0.499285340624E+03 energy without entropy= -0.499265585220E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1730267E-02 (-0.1880766E-03) number of electron 320.0000041 magnetization augmentation part 24.3030902 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6416 1.0739 0.2094 free energy = -0.499287070890E+03 energy without entropy= -0.499276480131E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.2311935E-02 (-0.8586989E-04) number of electron 320.0000041 magnetization augmentation part 24.2783240 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0964 2.1163 0.9690 0.2039 free energy = -0.499284758956E+03 energy without entropy= -0.499266882559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.2403846E-04 (-0.6122872E-04) number of electron 320.0000041 magnetization augmentation part 24.2783240 magnetization free energy = -0.499284782994E+03 energy without entropy= -0.499267065214E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4944 2 -41.4945 3 -44.6138 4 -44.6138 5 -99.8897 6 -96.0259 7 -99.8897 8 -96.0244 9 -79.6614 10 -75.7428 11 -79.6614 12 -75.7457 13 -79.8720 14 -75.3314 15 -79.8720 16 -75.3273 17 -79.2146 18 -76.1486 19 -79.2146 20 -76.1482 21 -79.5845 22 -75.9576 23 -79.5845 24 -75.9547 25 -78.3736 26 -77.0605 27 -78.3736 28 -77.0607 29 -78.7416 30 -76.5232 31 -78.7416 32 -76.5230 33 -77.4424 34 -77.4038 35 -77.4424 36 -77.4037 37 -80.5579 38 -80.5574 39 -80.5579 40 -80.5574 41 -80.5290 42 -80.8417 43 -80.5290 44 -80.8417 45 -81.7484 46 -79.8664 47 -81.7484 48 -79.8664 49 -42.3268 50 -39.6081 51 -42.3268 52 -39.6086 53 -42.0944 54 -40.1583 55 -42.0944 56 -40.1582 57 -42.4445 58 -39.7533 59 -42.4445 60 -39.7533 61 -42.5436 62 -39.8163 63 -42.5436 64 -39.8158 65 -41.1133 66 -39.6393 67 -41.1134 68 -39.6389 69 -40.2872 70 -41.1666 71 -40.2873 72 -41.1665 73 -43.2537 74 -44.1354 75 -43.2537 76 -44.1354 77 -43.9238 78 -43.7815 79 -43.9238 80 -43.7815 81 -43.4467 82 -44.9175 83 -43.4467 84 -44.9175 85 -43.6452 86 -43.8459 87 -43.6452 88 -43.8459 89 -45.5717 90 -43.2602 91 -45.5717 92 -43.2602 93 -45.4688 94 -43.1159 95 -45.4688 96 -43.1159 E-fermi : -1.8490 XC(G=0): -4.3307 alpha+bet : -3.1374 Fermi energy: -1.8490417413 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3162 2.00000 2 -28.2998 2.00000 3 -26.4092 2.00000 4 -26.4023 2.00000 5 -25.5995 2.00000 6 -25.5559 2.00000 7 -25.3613 2.00000 8 -25.3437 2.00000 9 -25.2318 2.00000 10 -25.0462 2.00000 11 -24.9582 2.00000 12 -24.9418 2.00000 13 -24.5312 2.00000 14 -24.5310 2.00000 15 -24.4467 2.00000 16 -24.4267 2.00000 17 -24.1607 2.00000 18 -24.1564 2.00000 19 -24.1397 2.00000 20 -24.1252 2.00000 21 -23.9661 2.00000 22 -23.8741 2.00000 23 -23.4787 2.00000 24 -23.4649 2.00000 25 -23.1298 2.00000 26 -23.1141 2.00000 27 -22.1818 2.00000 28 -22.1707 2.00000 29 -21.8465 2.00000 30 -21.8433 2.00000 31 -21.5999 2.00000 32 -21.5096 2.00000 33 -21.2289 2.00000 34 -21.1391 2.00000 35 -20.3593 2.00000 36 -20.3082 2.00000 37 -20.2854 2.00000 38 -20.2570 2.00000 39 -20.1270 2.00000 40 -20.0466 2.00000 41 -14.6204 2.00000 42 -14.2846 2.00000 43 -14.2662 2.00000 44 -14.2297 2.00000 45 -13.6160 2.00000 46 -13.4546 2.00000 47 -13.2943 2.00000 48 -13.2354 2.00000 49 -13.1461 2.00000 50 -12.8368 2.00000 51 -12.7907 2.00000 52 -12.6904 2.00000 53 -12.5399 2.00000 54 -12.5315 2.00000 55 -11.8462 2.00000 56 -11.7221 2.00000 57 -11.6075 2.00000 58 -11.4883 2.00000 59 -11.3946 2.00000 60 -11.3485 2.00000 61 -11.3208 2.00000 62 -11.3078 2.00000 63 -11.2034 2.00000 64 -11.0162 2.00000 65 -10.8403 2.00000 66 -10.7977 2.00000 67 -10.6109 2.00000 68 -10.5957 2.00000 69 -10.4729 2.00000 70 -10.3677 2.00000 71 -10.1683 2.00000 72 -10.0793 2.00000 73 -10.0238 2.00000 74 -9.9778 2.00000 75 -9.9545 2.00000 76 -9.9304 2.00000 77 -9.8751 2.00000 78 -9.7410 2.00000 79 -9.6266 2.00000 80 -9.6184 2.00000 81 -9.5973 2.00000 82 -9.4555 2.00000 83 -9.4432 2.00000 84 -9.3851 2.00000 85 -9.1557 2.00000 86 -8.6943 2.00000 87 -8.6654 2.00000 88 -8.5249 2.00000 89 -8.5189 2.00000 90 -8.3865 2.00000 91 -8.3686 2.00000 92 -8.3130 2.00000 93 -8.2564 2.00000 94 -8.1934 2.00000 95 -8.1537 2.00000 96 -8.1524 2.00000 97 -8.0485 2.00000 98 -8.0281 2.00000 99 -7.9457 2.00000 100 -7.8435 2.00000 101 -7.8019 2.00000 102 -7.7504 2.00000 103 -7.7294 2.00000 104 -7.6960 2.00000 105 -7.6752 2.00000 106 -7.6643 2.00000 107 -7.6079 2.00000 108 -7.5751 2.00000 109 -7.5676 2.00000 110 -7.5520 2.00000 111 -7.5096 2.00000 112 -7.4960 2.00000 113 -7.4484 2.00000 114 -7.2560 2.00000 115 -7.0984 2.00000 116 -6.9507 2.00000 117 -6.8381 2.00000 118 -6.8018 2.00000 119 -6.7142 2.00000 120 -6.6901 2.00000 121 -6.6584 2.00000 122 -6.6535 2.00000 123 -6.5222 2.00000 124 -6.4140 2.00000 125 -6.2832 2.00000 126 -6.1275 2.00000 127 -6.0246 2.00000 128 -6.0173 2.00000 129 -5.9391 2.00000 130 -5.9245 2.00000 131 -5.8868 2.00000 132 -5.8128 2.00000 133 -5.5505 2.00000 134 -5.4866 2.00000 135 -5.2450 2.00000 136 -5.2223 2.00000 137 -4.9747 2.00000 138 -4.9276 2.00000 139 -4.8676 2.00000 140 -4.7133 2.00000 141 -4.5614 2.00000 142 -4.4369 2.00000 143 -4.4161 2.00000 144 -4.3193 2.00000 145 -4.2178 2.00000 146 -4.1889 2.00000 147 -3.9378 2.00000 148 -3.9078 2.00000 149 -3.7886 2.00000 150 -3.7801 2.00000 151 -3.6860 2.00000 152 -3.6827 2.00000 153 -3.4489 2.00000 154 -3.3872 2.00000 155 -2.4942 2.00000 156 -2.4066 2.00000 157 -2.1956 2.00000 158 -2.1144 2.00000 159 -1.9207 1.95730 160 -1.8919 1.77494 161 -1.8526 1.07931 162 -0.7654 0.00000 163 -0.0452 0.00000 164 0.0207 0.00000 165 0.7079 0.00000 166 0.9571 0.00000 167 1.3553 0.00000 168 1.5821 0.00000 169 1.6760 0.00000 170 1.7313 0.00000 171 2.0277 0.00000 172 2.1088 0.00000 173 2.3945 0.00000 174 2.4382 0.00000 175 2.6190 0.00000 176 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0.906E+02 -.718E-12 -.114E-12 0.131E-12 -.672E+01 -.454E+02 -.910E+02 0.183E-01 -.207E-01 0.326E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.08777 -0.10341 15.10117 0.003736 -0.001534 0.011433 3.51746 4.84688 15.10117 0.003736 -0.001534 0.011433 6.85020 9.11168 21.20114 0.020573 -0.032632 0.026644 3.24497 4.16138 21.20114 0.020573 -0.032632 0.026644 3.14944 8.11627 18.86941 -0.075946 0.042564 -0.064397 3.86154 1.66290 12.57871 0.095990 -0.086412 -0.054236 6.75468 3.16598 18.86941 -0.075946 0.042564 -0.064397 0.25631 6.61319 12.57871 0.095990 -0.086412 -0.054236 0.77937 2.34445 18.68009 -0.033057 0.070929 0.069362 6.42925 7.64752 12.38261 -0.035264 0.039873 0.014951 4.38460 7.29474 18.68009 -0.033057 0.070929 0.069362 2.82402 2.69722 12.38261 -0.035264 0.039873 0.014951 3.19500 8.71697 20.29770 0.058618 -0.023836 -0.026412 3.85636 0.61101 11.58975 -0.012880 0.056814 0.023135 6.80024 3.76668 20.29770 0.058618 -0.023836 -0.026412 0.25113 5.56130 11.58975 -0.012880 0.056814 0.023135 3.07363 9.20495 17.91837 0.039825 -0.045962 0.038313 3.61655 1.02294 13.99001 -0.007574 0.009148 0.013796 6.67887 4.25466 17.91837 0.039825 -0.045962 0.038313 0.01132 5.97324 13.99001 -0.007574 0.009148 0.013796 1.97348 7.20150 18.84106 -0.027418 -0.074733 -0.003545 5.21255 2.33901 12.69335 -0.046184 -0.015384 -0.035063 5.57872 2.25121 18.84106 -0.027418 -0.074733 -0.003545 1.60731 7.28931 12.69335 -0.046184 -0.015384 -0.035063 1.36204 0.75562 16.35109 0.018815 0.026282 -0.001574 5.39606 8.94778 14.32750 0.056881 -0.043544 -0.043369 4.96728 5.70591 16.35109 0.018815 0.026282 -0.001574 1.79082 3.99749 14.32750 0.056881 -0.043544 -0.043369 2.21020 4.92572 16.89956 -0.049611 -0.071895 -0.001956 4.84891 4.80938 13.64432 -0.061485 0.067993 0.043097 5.81543 -0.02457 16.89956 -0.049611 -0.071895 -0.001956 1.24367 9.75968 13.64432 -0.061485 0.067993 0.043097 0.54496 7.84665 15.77746 0.016568 0.010789 0.028744 6.63094 1.92855 14.73391 0.030989 0.014516 0.049581 4.15020 2.89635 15.77746 0.016568 0.010789 0.028744 3.02571 6.87885 14.73391 0.030989 0.014516 0.049581 1.13785 0.60760 20.56056 -0.036431 0.023659 -0.024406 1.24171 7.92708 21.92581 -0.020274 0.073785 0.018045 4.74308 5.55790 20.56056 -0.036431 0.023659 -0.024406 4.84694 2.97679 21.92581 -0.020274 0.073785 0.018045 1.59220 5.37019 20.78076 0.087153 -0.004934 -0.036257 1.97045 2.71125 22.12554 -0.059377 -0.032772 -0.060752 5.19744 0.41989 20.78076 0.087153 -0.004934 -0.036257 5.57569 7.66154 22.12554 -0.059377 -0.032772 -0.060752 3.33855 5.14236 23.11449 -0.012212 0.050654 -0.003732 3.20756 3.15711 19.47697 -0.134332 0.057916 0.026402 6.94378 0.19207 23.11449 -0.012212 0.050654 -0.003732 6.81280 8.10740 19.47697 -0.134332 0.057916 0.026402 1.08755 1.40641 17.02291 0.005932 -0.002497 0.032883 5.73126 8.43141 13.49723 -0.060631 -0.011747 0.002620 4.69278 6.35671 17.02291 0.005932 -0.002497 0.032883 2.12603 3.48111 13.49723 -0.060631 -0.011747 0.002620 2.00050 0.16362 16.79979 -0.032505 0.019538 -0.007568 4.72521 9.64045 14.03741 -0.043189 -0.005777 0.036964 5.60574 5.11391 16.79979 -0.032505 0.019538 -0.007568 1.11998 4.69015 14.03741 -0.043189 -0.005777 0.036964 1.43499 4.50547 16.47543 -0.005719 0.003051 0.010546 5.73254 5.26423 13.75503 0.033718 -0.008913 -0.010677 5.04023 9.45576 16.47543 -0.005719 0.003051 0.010546 2.12731 0.31394 13.75503 0.033718 -0.008913 -0.010677 1.90749 5.82266 17.13681 -0.043783 0.064698 -0.026422 4.98170 4.02391 13.05414 0.030675 -0.095045 -0.022172 5.51273 0.87237 17.13681 -0.043783 0.064698 -0.026422 1.37647 8.97421 13.05414 0.030675 -0.095045 -0.022172 1.49585 7.75279 15.51990 0.008171 0.021500 0.039588 6.07535 2.03451 13.84747 -0.020504 0.021532 -0.035578 5.10109 2.80250 15.51990 0.008171 0.021500 0.039588 2.47012 6.98481 13.84747 -0.020504 0.021532 -0.035578 0.14684 7.13481 15.16826 0.018051 -0.035723 -0.040630 0.23139 2.46219 14.57897 -0.006166 -0.005877 -0.005790 3.75208 2.18451 15.16826 0.018051 -0.035723 -0.040630 3.83663 7.41249 14.57897 -0.006166 -0.005877 -0.005790 0.95206 1.22401 19.76359 0.010454 -0.071269 0.061792 1.12905 6.97454 21.69024 -0.028117 -0.055378 0.052434 4.55730 6.17430 19.76359 0.010454 -0.071269 0.061792 4.73429 2.02424 21.69024 -0.028117 -0.055378 0.052434 1.94747 0.08649 20.30400 -0.004945 -0.039184 0.082851 2.05824 8.17191 21.39977 0.044239 0.044905 -0.068327 5.55270 5.03678 20.30400 -0.004945 -0.039184 0.082851 5.66347 3.22162 21.39977 0.044239 0.044905 -0.068327 0.80660 4.76471 20.56014 0.020276 0.048629 -0.013774 1.14089 3.00526 22.54088 0.027151 -0.028571 -0.029164 4.41184 -0.18559 20.56014 0.020276 0.048629 -0.013774 4.74612 7.95555 22.54088 0.027151 -0.028571 -0.029164 1.72734 5.95569 19.97513 0.068438 0.029013 -0.020710 1.69901 1.91791 21.57256 0.021548 0.054982 -0.002819 5.33257 1.00540 19.97513 0.068438 0.029013 -0.020710 5.30424 6.86820 21.57256 0.021548 0.054982 -0.002819 2.53653 5.35898 23.62460 0.065060 0.015965 -0.017350 2.44239 3.09048 18.85933 0.034289 0.027654 0.050609 6.14177 0.40868 23.62460 0.065060 0.015965 -0.017350 6.04762 8.04077 18.85933 0.034289 0.027654 0.050609 0.35242 -0.24693 23.72683 -0.038627 -0.051828 -0.001352 0.43182 7.85244 18.99872 0.079078 -0.050942 -0.075756 3.95766 4.70337 23.72683 -0.038627 -0.051828 -0.001352 4.03706 2.90215 18.99872 0.079078 -0.050942 -0.075756 ----------------------------------------------------------------------------------- total drift: 0.003173 0.010223 -0.061702 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.4679303952 eV energy without entropy= -504.4502126155 energy(sigma->0) = -504.45907151 d Force = 0.1395358E-02[-0.270E-03, 0.306E-02] d Energy = 0.1623827E-02-0.228E-03 d Force =-0.7817370E+01[-0.780E+01,-0.784E+01] d Ewald =-0.7817373E+01 0.318E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2100458E-03 (-0.2778058E+00) number of electron 320.0000044 magnetization augmentation part 24.2839214 magnetization free energy = -0.499284548910E+03 energy without entropy= -0.499268954180E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.8737000E-02 (-0.6454553E-02) number of electron 320.0000044 magnetization augmentation part 24.2485373 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4091 0.4091 free energy = -0.499293285910E+03 energy without entropy= -0.499272477194E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1806708E-02 (-0.4416823E-02) number of electron 320.0000044 magnetization augmentation part 24.2943472 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6474 1.0833 0.2114 free energy = -0.499291479202E+03 energy without entropy= -0.499279341766E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2366797E-02 (-0.2145791E-03) number of electron 320.0000044 magnetization augmentation part 24.2809729 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0129 1.8404 0.9778 0.2207 free energy = -0.499289112405E+03 energy without entropy= -0.499272759170E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.9704208E-03 (-0.1495594E-02) number of electron 320.0000044 magnetization augmentation part 24.2808769 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8554 2.0502 0.9629 0.2117 0.1967 free energy = -0.499290082826E+03 energy without entropy= -0.499274182743E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.9703168E-03 (-0.1489466E-03) number of electron 320.0000044 magnetization augmentation part 24.2756615 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8852 2.1873 0.8729 0.8729 0.2219 0.2707 free energy = -0.499289112509E+03 energy without entropy= -0.499271481640E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1310926E-03 (-0.2120309E-03) number of electron 320.0000044 magnetization augmentation part 24.2772474 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9907 2.3167 1.1692 1.1692 0.7833 0.2217 0.2838 free energy = -0.499288981417E+03 energy without entropy= -0.499271606150E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4243197E-05 (-0.4882428E-04) number of electron 320.0000044 magnetization augmentation part 24.2772474 magnetization free energy = -0.499288985660E+03 energy without entropy= -0.499271917084E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4873 2 -41.4874 3 -44.6034 4 -44.6034 5 -99.8876 6 -96.0205 7 -99.8876 8 -96.0187 9 -79.6530 10 -75.7266 11 -79.6531 12 -75.7293 13 -79.8643 14 -75.3356 15 -79.8643 16 -75.3321 17 -79.2239 18 -76.1328 19 -79.2239 20 -76.1321 21 -79.5871 22 -75.9747 23 -79.5870 24 -75.9720 25 -78.3740 26 -77.0443 27 -78.3741 28 -77.0444 29 -78.7313 30 -76.5178 31 -78.7312 32 -76.5175 33 -77.4296 34 -77.3921 35 -77.4295 36 -77.3921 37 -80.5493 38 -80.5345 39 -80.5493 40 -80.5345 41 -80.5335 42 -80.8409 43 -80.5335 44 -80.8409 45 -81.7642 46 -79.8517 47 -81.7642 48 -79.8517 49 -42.3282 50 -39.5921 51 -42.3283 52 -39.5929 53 -42.0987 54 -40.1443 55 -42.0988 56 -40.1443 57 -42.4427 58 -39.7521 59 -42.4426 60 -39.7520 61 -42.5198 62 -39.7972 63 -42.5198 64 -39.7963 65 -41.1072 66 -39.6064 67 -41.1071 68 -39.6057 69 -40.2643 70 -41.1665 71 -40.2642 72 -41.1666 73 -43.2572 74 -44.0919 75 -43.2572 76 -44.0919 77 -43.9084 78 -43.7499 79 -43.9084 80 -43.7499 81 -43.4506 82 -44.9306 83 -43.4506 84 -44.9306 85 -43.6327 86 -43.8623 87 -43.6327 88 -43.8623 89 -45.6113 90 -43.2594 91 -45.6113 92 -43.2594 93 -45.4943 94 -43.0680 95 -45.4943 96 -43.0680 E-fermi : -1.8491 XC(G=0): -4.3290 alpha+bet : -3.1374 Fermi energy: -1.8490966558 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3115 2.00000 2 -28.2950 2.00000 3 -26.4381 2.00000 4 -26.4315 2.00000 5 -25.6034 2.00000 6 -25.5640 2.00000 7 -25.3391 2.00000 8 -25.3311 2.00000 9 -25.2315 2.00000 10 -25.0441 2.00000 11 -24.9456 2.00000 12 -24.9323 2.00000 13 -24.5128 2.00000 14 -24.5120 2.00000 15 -24.4418 2.00000 16 -24.4218 2.00000 17 -24.1629 2.00000 18 -24.1510 2.00000 19 -24.1443 2.00000 20 -24.1167 2.00000 21 -23.9560 2.00000 22 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----------------------------------------------------------------------------------------------- 0.748E+01 0.447E+02 0.888E+02 0.661E-12 -.853E-13 -.465E-11 -.745E+01 -.447E+02 -.905E+02 -.206E-01 0.209E-01 0.170E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.08864 -0.10365 15.10090 -0.001526 -0.007166 0.018858 3.51659 4.84664 15.10090 -0.001526 -0.007166 0.018858 6.85339 9.11258 21.20471 0.011466 -0.047234 0.001509 3.24816 4.16229 21.20471 0.011466 -0.047234 0.001509 3.14764 8.11655 18.87023 -0.036331 -0.013308 0.016100 3.86316 1.66259 12.57894 -0.039331 -0.034617 0.014996 6.75287 3.16625 18.87023 -0.036331 -0.013308 0.016100 0.25793 6.61288 12.57894 -0.039331 -0.034617 0.014996 0.77915 2.34545 18.68361 -0.068903 0.087748 0.056794 6.42829 7.64729 12.38402 0.028256 -0.011655 0.014859 4.38438 7.29575 18.68361 -0.068903 0.087748 0.056794 2.82305 2.69699 12.38402 0.028256 -0.011655 0.014859 3.19395 8.72077 20.29868 0.054093 -0.025190 -0.058315 3.85664 0.61137 11.59146 -0.003385 0.010146 -0.018317 6.79919 3.77048 20.29868 0.054093 -0.025190 -0.058315 0.25141 5.56167 11.59146 -0.003385 0.010146 -0.018317 3.07033 9.20230 17.91801 0.024417 -0.010492 -0.003528 3.61740 1.02258 13.99183 0.008716 0.019597 -0.016561 6.67556 4.25200 17.91801 0.024417 -0.010492 -0.003528 0.01217 5.97288 13.99183 0.008716 0.019597 -0.016561 1.97255 7.19982 18.84631 -0.022958 -0.055982 -0.010110 5.21236 2.33942 12.69347 0.013403 0.004253 -0.016599 5.57779 2.24952 18.84631 -0.022958 -0.055982 -0.010110 1.60712 7.28972 12.69347 0.013403 0.004253 -0.016599 1.36131 0.75714 16.35038 0.009737 0.025385 -0.006317 5.39687 8.94686 14.32682 0.043929 -0.022631 -0.022485 4.96654 5.70744 16.35038 0.009737 0.025385 -0.006317 1.79164 3.99657 14.32682 0.043929 -0.022631 -0.022485 2.20610 4.92409 16.89980 -0.050485 0.006186 0.022308 4.84799 4.80809 13.64505 -0.052900 0.019860 0.006569 5.81133 -0.02621 16.89980 -0.050485 0.006186 0.022308 1.24276 9.75838 13.64505 -0.052900 0.019860 0.006569 0.54456 7.84495 15.77874 -0.000976 0.011328 0.026323 6.63097 1.92895 14.73677 -0.053664 -0.001447 -0.032640 4.14979 2.89465 15.77874 -0.000976 0.011328 0.026323 3.02573 6.87924 14.73677 -0.053664 -0.001447 -0.032640 1.13648 0.60694 20.56034 -0.016060 -0.003011 0.002435 1.24414 7.92494 21.92505 0.007279 0.009419 -0.028207 4.74172 5.55724 20.56034 -0.016060 -0.003011 0.002435 4.84938 2.97465 21.92505 0.007279 0.009419 -0.028207 1.59482 5.37126 20.78415 0.086427 0.019047 -0.063287 1.97007 2.71116 22.12228 -0.005636 0.011811 -0.036145 5.20006 0.42096 20.78415 0.086427 0.019047 -0.063287 5.57531 7.66146 22.12228 -0.005636 0.011811 -0.036145 3.34331 5.14138 23.11459 0.047850 0.036050 -0.061325 3.20514 3.16216 19.47820 0.035315 0.021920 -0.022746 6.94854 0.19109 23.11459 0.047850 0.036050 -0.061325 6.81038 8.11245 19.47820 0.035315 0.021920 -0.022746 1.08666 1.40674 17.02295 -0.000117 0.008689 0.037021 5.73209 8.43076 13.49682 -0.054109 -0.022993 -0.012336 4.69189 6.35703 17.02295 -0.000117 0.008689 0.037021 2.12685 3.48047 13.49682 -0.054109 -0.022993 -0.012336 1.99816 0.16438 16.79943 -0.019621 0.008341 -0.004971 4.72634 9.64033 14.03756 -0.044243 -0.010723 0.036931 5.60340 5.11468 16.79943 -0.019621 0.008341 -0.004971 1.12110 4.69003 14.03756 -0.044243 -0.010723 0.036931 1.43192 4.50404 16.47472 -0.021532 -0.010803 -0.004473 5.73121 5.26291 13.75487 0.045638 0.001766 -0.006801 5.03715 9.45434 16.47472 -0.021532 -0.010803 -0.004473 2.12598 0.31262 13.75487 0.045638 0.001766 -0.006801 1.90348 5.82436 17.13012 -0.025511 0.005645 -0.040944 4.98233 4.02028 13.05596 0.018536 -0.054576 0.006602 5.50871 0.87406 17.13012 -0.025511 0.005645 -0.040944 1.37709 8.97058 13.05596 0.018536 -0.054576 0.006602 1.49492 7.75405 15.51968 0.024845 0.016597 0.037521 6.07471 2.03396 13.84628 0.012178 0.017531 0.034201 5.10016 2.80375 15.51968 0.024845 0.016597 0.037521 2.46948 6.98426 13.84628 0.012178 0.017531 0.034201 0.14733 7.13277 15.16805 0.021211 -0.028835 -0.035406 0.23070 2.46138 14.57979 0.032281 0.017188 -0.007603 3.75256 2.18247 15.16805 0.021211 -0.028835 -0.035406 3.83593 7.41168 14.57979 0.032281 0.017188 -0.007603 0.95114 1.22242 19.76407 0.004265 -0.052736 0.036734 1.13312 6.97185 21.68124 -0.020302 0.021572 0.080458 4.55638 6.17272 19.76407 0.004265 -0.052736 0.036734 4.73835 2.02155 21.68124 -0.020302 0.021572 0.080458 1.94685 0.08511 20.30539 -0.013094 -0.028222 0.081698 2.06023 8.17463 21.39748 0.010375 0.030338 -0.040938 5.55208 5.03540 20.30539 -0.013094 -0.028222 0.081698 5.66546 3.22434 21.39748 0.010375 0.030338 -0.040938 0.80886 4.76828 20.55994 0.012612 0.031944 -0.000332 1.14268 3.00704 22.53841 -0.010485 -0.019532 -0.015026 4.41409 -0.18202 20.55994 0.012612 0.031944 -0.000332 4.74792 7.95733 22.53841 -0.010485 -0.019532 -0.015026 1.73247 5.95554 19.97683 0.071358 0.022942 -0.002754 1.69752 1.92024 21.56951 0.008496 0.007393 -0.033796 5.33771 1.00525 19.97683 0.071358 0.022942 -0.002754 5.30275 6.87054 21.56951 0.008496 0.007393 -0.033796 2.54226 5.36259 23.62033 -0.009890 0.038738 0.031339 2.44019 3.09457 18.86211 -0.000972 0.025888 0.022522 6.14749 0.41229 23.62033 -0.009890 0.038738 0.031339 6.04542 8.04486 18.86211 -0.000972 0.025888 0.022522 0.35128 -0.25429 23.72721 -0.021834 -0.061387 0.017029 0.43115 7.85411 18.99742 -0.038818 -0.014784 -0.000844 3.95651 4.69601 23.72721 -0.021834 -0.061387 0.017029 4.03639 2.90381 18.99742 -0.038818 -0.014784 -0.000844 ----------------------------------------------------------------------------------- total drift: 0.007245 0.004217 -0.004357 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.4751929795 eV energy without entropy= -504.4581244033 energy(sigma->0) = -504.46665869 d Force = 0.7066206E-02[ 0.414E-02, 0.999E-02] d Energy = 0.7262584E-02-0.196E-03 d Force =-0.1397984E+02[-0.140E+02,-0.140E+02] d Ewald =-0.1397982E+02-0.191E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007263 1 .order -0.007066 -0.009990 -0.004143 (g-gl).g = 0.246E-01 g.g = 0.256E-01 gl.gl = 0.351E-01 g(Force) = 0.256E-01 g(Stress)= 0.000E+00 ortho =-0.119E-02 gamma = 0.70174 trial = 0.40407 opt step = 0.69038 (harmonic = 0.69038) maximal distance =0.00978353 next E = -504.476464 (d E = -0.00853) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3084790E-02 (-0.1392127E+00) number of electron 320.0000045 magnetization augmentation part 24.2810436 magnetization free energy = -0.499285896626E+03 energy without entropy= -0.499270047732E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4002225E-02 (-0.2915620E-02) number of electron 320.0000045 magnetization augmentation part 24.2552287 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4752 0.4752 free energy = -0.499289898851E+03 energy without entropy= -0.499269108691E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2828136E-03 (-0.2488156E-03) number of electron 320.0000045 magnetization augmentation part 24.2954780 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6353 1.0702 0.2004 free energy = -0.499289616038E+03 energy without entropy= -0.499278351021E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1508666E-02 (-0.5797838E-04) number of electron 320.0000045 magnetization augmentation part 24.2767975 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0599 2.0237 0.9558 0.2001 free energy = -0.499288107372E+03 energy without entropy= -0.499271151921E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.5705113E-04 (-0.9953324E-04) number of electron 320.0000045 magnetization augmentation part 24.2767975 magnetization free energy = -0.499288164423E+03 energy without entropy= -0.499271222476E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4828 2 -41.4829 3 -44.5962 4 -44.5962 5 -99.8873 6 -96.0197 7 -99.8873 8 -96.0158 9 -79.6486 10 -75.7096 11 -79.6487 12 -75.7174 13 -79.8593 14 -75.3376 15 -79.8593 16 -75.3269 17 -79.2315 18 -76.1234 19 -79.2315 20 -76.1227 21 -79.5893 22 -75.9832 23 -79.5893 24 -75.9758 25 -78.3721 26 -77.0333 27 -78.3721 28 -77.0337 29 -78.7284 30 -76.5152 31 -78.7284 32 -76.5145 33 -77.4215 34 -77.3851 35 -77.4216 36 -77.3849 37 -80.5417 38 -80.5264 39 -80.5417 40 -80.5264 41 -80.5318 42 -80.8423 43 -80.5318 44 -80.8423 45 -81.7754 46 -79.8410 47 -81.7754 48 -79.8410 49 -42.3283 50 -39.5818 51 -42.3284 52 -39.5830 53 -42.1021 54 -40.1357 55 -42.1021 56 -40.1355 57 -42.4410 58 -39.7522 59 -42.4409 60 -39.7523 61 -42.5033 62 -39.7831 63 -42.5033 64 -39.7818 65 -41.1038 66 -39.5850 67 -41.1039 68 -39.5839 69 -40.2479 70 -41.1671 71 -40.2481 72 -41.1669 73 -43.2601 74 -44.0610 75 -43.2601 76 -44.0610 77 -43.8973 78 -43.7274 79 -43.8973 80 -43.7274 81 -43.4535 82 -44.9407 83 -43.4535 84 -44.9407 85 -43.6239 86 -43.8736 87 -43.6238 88 -43.8736 89 -45.6398 90 -43.2590 91 -45.6398 92 -43.2590 93 -45.5092 94 -43.0352 95 -45.5092 96 -43.0352 E-fermi : -1.8472 XC(G=0): -4.3287 alpha+bet : -3.1374 Fermi energy: -1.8472437050 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3088 2.00000 2 -28.2924 2.00000 3 -26.4576 2.00000 4 -26.4512 2.00000 5 -25.6075 2.00000 6 -25.5705 2.00000 7 -25.3263 2.00000 8 -25.3239 2.00000 9 -25.2297 2.00000 10 -25.0418 2.00000 11 -24.9360 2.00000 12 -24.9251 2.00000 13 -24.5005 2.00000 14 -24.4992 2.00000 15 -24.4385 2.00000 16 -24.4181 2.00000 17 -24.1675 2.00000 18 -24.1497 2.00000 19 -24.1429 2.00000 20 -24.1113 2.00000 21 -23.9489 2.00000 22 -23.8498 2.00000 23 -23.4599 2.00000 24 -23.4465 2.00000 25 -23.1333 2.00000 26 -23.1183 2.00000 27 -22.1594 2.00000 28 -22.1481 2.00000 29 -21.8201 2.00000 30 -21.8171 2.00000 31 -21.5766 2.00000 32 -21.4888 2.00000 33 -21.2172 2.00000 34 -21.1254 2.00000 35 -20.3468 2.00000 36 -20.3148 2.00000 37 -20.2948 2.00000 38 -20.2541 2.00000 39 -20.1062 2.00000 40 -20.0185 2.00000 41 -14.6176 2.00000 42 -14.3351 2.00000 43 -14.3190 2.00000 44 -14.2259 2.00000 45 -13.6137 2.00000 46 -13.4493 2.00000 47 -13.3048 2.00000 48 -13.2439 2.00000 49 -13.1389 2.00000 50 -12.7943 2.00000 51 -12.7583 2.00000 52 -12.6584 2.00000 53 -12.5161 2.00000 54 -12.5075 2.00000 55 -11.8428 2.00000 56 -11.7139 2.00000 57 -11.6012 2.00000 58 -11.4838 2.00000 59 -11.3891 2.00000 60 -11.3423 2.00000 61 -11.3172 2.00000 62 -11.3035 2.00000 63 -11.1845 2.00000 64 -11.0048 2.00000 65 -10.8302 2.00000 66 -10.7965 2.00000 67 -10.6056 2.00000 68 -10.5883 2.00000 69 -10.4769 2.00000 70 -10.3625 2.00000 71 -10.1738 2.00000 72 -10.0774 2.00000 73 -10.0046 2.00000 74 -9.9564 2.00000 75 -9.9451 2.00000 76 -9.9218 2.00000 77 -9.8682 2.00000 78 -9.7197 2.00000 79 -9.6141 2.00000 80 -9.6022 2.00000 81 -9.5834 2.00000 82 -9.4441 2.00000 83 -9.4313 2.00000 84 -9.3614 2.00000 85 -9.1330 2.00000 86 -8.6975 2.00000 87 -8.6504 2.00000 88 -8.5365 2.00000 89 -8.5286 2.00000 90 -8.3855 2.00000 91 -8.3575 2.00000 92 -8.3034 2.00000 93 -8.2512 2.00000 94 -8.1865 2.00000 95 -8.1457 2.00000 96 -8.1448 2.00000 97 -8.0373 2.00000 98 -8.0238 2.00000 99 -7.9386 2.00000 100 -7.8337 2.00000 101 -7.7950 2.00000 102 -7.7401 2.00000 103 -7.7198 2.00000 104 -7.6840 2.00000 105 -7.6702 2.00000 106 -7.6600 2.00000 107 -7.6028 2.00000 108 -7.5607 2.00000 109 -7.5561 2.00000 110 -7.5435 2.00000 111 -7.5070 2.00000 112 -7.4909 2.00000 113 -7.4412 2.00000 114 -7.2529 2.00000 115 -7.0857 2.00000 116 -6.9368 2.00000 117 -6.8138 2.00000 118 -6.7858 2.00000 119 -6.6992 2.00000 120 -6.6751 2.00000 121 -6.6449 2.00000 122 -6.6305 2.00000 123 -6.5115 2.00000 124 -6.4033 2.00000 125 -6.2625 2.00000 126 -6.1228 2.00000 127 -6.0132 2.00000 128 -6.0122 2.00000 129 -5.9408 2.00000 130 -5.9268 2.00000 131 -5.8891 2.00000 132 -5.8179 2.00000 133 -5.5409 2.00000 134 -5.4705 2.00000 135 -5.2421 2.00000 136 -5.2178 2.00000 137 -4.9599 2.00000 138 -4.9107 2.00000 139 -4.8539 2.00000 140 -4.6996 2.00000 141 -4.5433 2.00000 142 -4.4194 2.00000 143 -4.3990 2.00000 144 -4.3082 2.00000 145 -4.2094 2.00000 146 -4.1678 2.00000 147 -3.9356 2.00000 148 -3.8994 2.00000 149 -3.7801 2.00000 150 -3.7747 2.00000 151 -3.6823 2.00000 152 -3.6753 2.00000 153 -3.4438 2.00000 154 -3.3791 2.00000 155 -2.4861 2.00000 156 -2.3967 2.00000 157 -2.1946 2.00000 158 -2.1107 2.00000 159 -1.9217 1.96481 160 -1.8903 1.77655 161 -1.8475 1.00688 162 -0.7582 0.00000 163 -0.0403 0.00000 164 0.0262 0.00000 165 0.7026 0.00000 166 0.9608 0.00000 167 1.3619 0.00000 168 1.5817 0.00000 169 1.6903 0.00000 170 1.7372 0.00000 171 2.0301 0.00000 172 2.1191 0.00000 173 2.4021 0.00000 174 2.4378 0.00000 175 2.6307 0.00000 176 2.6807 0.00000 177 2.7227 0.00000 178 2.8032 0.00000 179 2.9358 0.00000 180 3.0513 0.00000 181 3.0739 0.00000 182 3.1132 0.00000 183 3.1472 0.00000 184 3.3154 0.00000 185 3.3376 0.00000 186 3.4294 0.00000 187 3.5455 0.00000 188 3.6215 0.00000 189 3.6608 0.00000 190 3.7791 0.00000 191 3.7840 0.00000 192 3.9127 0.00000 193 4.0086 0.00000 194 4.1632 0.00000 195 4.2176 0.00000 196 4.2213 0.00000 197 4.2216 0.00000 198 4.3732 0.00000 199 4.4621 0.00000 200 4.5067 0.00000 201 4.5619 0.00000 202 4.7257 0.00000 203 4.8806 0.00000 204 4.8866 0.00000 205 5.0015 0.00000 206 5.0403 0.00000 207 5.0986 0.00000 208 5.1617 0.00000 209 5.2573 0.00000 210 5.3585 0.00000 211 5.3725 0.00000 212 5.3773 0.00000 213 5.4662 0.00000 214 5.5333 0.00000 215 5.5474 0.00000 216 5.6498 0.00000 217 5.6711 0.00000 218 5.6819 0.00000 219 5.7240 0.00000 220 5.8090 0.00000 221 5.8093 0.00000 222 5.8298 0.00000 223 5.9187 0.00000 224 5.9882 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3026 2.00000 2 -28.2943 2.00000 3 -26.4558 2.00000 4 -26.4526 2.00000 5 -25.5985 2.00000 6 -25.5799 2.00000 7 -25.3321 2.00000 8 -25.3297 2.00000 9 -25.1833 2.00000 10 -25.0872 2.00000 11 -24.9457 2.00000 12 -24.9391 2.00000 13 -24.5469 2.00000 14 -24.5389 2.00000 15 -24.4331 2.00000 16 -24.4221 2.00000 17 -24.2130 2.00000 18 -24.2056 2.00000 19 -24.0373 2.00000 20 -24.0190 2.00000 21 -23.9080 2.00000 22 -23.8475 2.00000 23 -23.4598 2.00000 24 -23.4531 2.00000 25 -23.1283 2.00000 26 -23.1205 2.00000 27 -22.1540 2.00000 28 -22.1479 2.00000 29 -21.8447 2.00000 30 -21.8413 2.00000 31 -21.5353 2.00000 32 -21.4898 2.00000 33 -21.1904 2.00000 34 -21.1479 2.00000 35 -20.3302 2.00000 36 -20.3131 2.00000 37 -20.3011 2.00000 38 -20.2810 2.00000 39 -20.0780 2.00000 40 -20.0342 2.00000 41 -14.6050 2.00000 42 -14.4382 2.00000 43 -14.3300 2.00000 44 -14.3231 2.00000 45 -13.6069 2.00000 46 -13.5094 2.00000 47 -13.2944 2.00000 48 -13.2452 2.00000 49 -12.9711 2.00000 50 -12.9708 2.00000 51 -12.8848 2.00000 52 -12.7510 2.00000 53 -12.4465 2.00000 54 -12.3407 2.00000 55 -11.8121 2.00000 56 -11.7904 2.00000 57 -11.5023 2.00000 58 -11.4609 2.00000 59 -11.3382 2.00000 60 -11.3171 2.00000 61 -11.1978 2.00000 62 -11.1906 2.00000 63 -11.0858 2.00000 64 -10.9781 2.00000 65 -10.8100 2.00000 66 -10.7028 2.00000 67 -10.6942 2.00000 68 -10.6304 2.00000 69 -10.4996 2.00000 70 -10.4436 2.00000 71 -10.1527 2.00000 72 -10.0442 2.00000 73 -9.9612 2.00000 74 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----------------------------------------------------------------------------------- total drift: 0.020984 0.000025 -0.053111 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.4765354103 eV energy without entropy= -504.4595934628 energy(sigma->0) = -504.46806444 d Force = 0.1144987E-02[-0.645E-03, 0.294E-02] d Energy = 0.1342431E-02-0.197E-03 d Force =-0.9874660E+01[-0.986E+01,-0.989E+01] d Ewald =-0.9874653E+01-0.720E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2542494E-03 (-0.2221664E+00) number of electron 320.0000038 magnetization augmentation part 24.2762683 magnetization free energy = -0.499288361622E+03 energy without entropy= -0.499271910670E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4217961E-02 (-0.4478030E-02) number of electron 320.0000038 magnetization augmentation part 24.2650869 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7571 0.7571 free energy = -0.499292579582E+03 energy without entropy= -0.499273691074E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1959080E-02 (-0.2049765E-02) number of electron 320.0000039 magnetization augmentation part 24.2943601 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6521 1.0485 0.2557 free energy = -0.499294538663E+03 energy without entropy= -0.499283858278E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2387680E-02 (-0.1470413E-03) number of electron 320.0000038 magnetization augmentation part 24.2712533 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5958 1.1247 0.3993 0.2636 free energy = -0.499292150983E+03 energy without entropy= -0.499274559248E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.4650603E-04 (-0.9621337E-03) number of electron 320.0000038 magnetization augmentation part 24.2796297 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8840 2.1602 0.9409 0.2448 0.1900 free energy = -0.499292197489E+03 energy without entropy= -0.499276642888E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2170241E-03 (-0.4964439E-04) number of electron 320.0000038 magnetization augmentation part 24.2743356 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9483 2.2677 1.0117 1.0117 0.2547 0.1957 free energy = -0.499291980465E+03 energy without entropy= -0.499274988501E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5259052E-04 (-0.1701097E-03) number of electron 320.0000038 magnetization augmentation part 24.2759340 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9862 2.3273 1.2073 1.2073 0.7220 0.2574 0.1957 free energy = -0.499291927874E+03 energy without entropy= -0.499275300504E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) : 0.2218127E-04 (-0.1613701E-04) number of electron 320.0000038 magnetization augmentation part 24.2759340 magnetization free energy = -0.499291905693E+03 energy without entropy= -0.499274926073E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4810 2 -41.4811 3 -44.5850 4 -44.5850 5 -99.8792 6 -96.0185 7 -99.8791 8 -96.0181 9 -79.6430 10 -75.7193 11 -79.6430 12 -75.7185 13 -79.8562 14 -75.3311 15 -79.8562 16 -75.3322 17 -79.2165 18 -76.1318 19 -79.2165 20 -76.1315 21 -79.5821 22 -75.9767 23 -79.5821 24 -75.9774 25 -78.3739 26 -77.0309 27 -78.3739 28 -77.0309 29 -78.7199 30 -76.5107 31 -78.7199 32 -76.5108 33 -77.4133 34 -77.3819 35 -77.4132 36 -77.3819 37 -80.5413 38 -80.5107 39 -80.5413 40 -80.5107 41 -80.5295 42 -80.8405 43 -80.5295 44 -80.8405 45 -81.7828 46 -79.8335 47 -81.7828 48 -79.8335 49 -42.3262 50 -39.5829 51 -42.3262 52 -39.5830 53 -42.1025 54 -40.1290 55 -42.1025 56 -40.1290 57 -42.4330 58 -39.7442 59 -42.4330 60 -39.7442 61 -42.5012 62 -39.7643 63 -42.5012 64 -39.7641 65 -41.0942 66 -39.5786 67 -41.0941 68 -39.5785 69 -40.2296 70 -41.1510 71 -40.2295 72 -41.1511 73 -43.2705 74 -44.0465 75 -43.2705 76 -44.0465 77 -43.8927 78 -43.7099 79 -43.8927 80 -43.7099 81 -43.4490 82 -44.9416 83 -43.4490 84 -44.9416 85 -43.6184 86 -43.8753 87 -43.6184 88 -43.8753 89 -45.6296 90 -43.2475 91 -45.6296 92 -43.2475 93 -45.5111 94 -43.0361 95 -45.5111 96 -43.0361 E-fermi : -1.8480 XC(G=0): -4.3266 alpha+bet : -3.1374 Fermi energy: -1.8479822336 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3051 2.00000 2 -28.2886 2.00000 3 -26.4587 2.00000 4 -26.4523 2.00000 5 -25.6072 2.00000 6 -25.5715 2.00000 7 -25.3173 2.00000 8 -25.3172 2.00000 9 -25.2301 2.00000 10 -25.0436 2.00000 11 -24.9268 2.00000 12 -24.9194 2.00000 13 -24.4924 2.00000 14 -24.4914 2.00000 15 -24.4389 2.00000 16 -24.4191 2.00000 17 -24.1549 2.00000 18 -24.1454 2.00000 19 -24.1361 2.00000 20 -24.1115 2.00000 21 -23.9454 2.00000 22 -23.8465 2.00000 23 -23.4537 2.00000 24 -23.4402 2.00000 25 -23.1344 2.00000 26 -23.1196 2.00000 27 -22.1483 2.00000 28 -22.1367 2.00000 29 -21.8102 2.00000 30 -21.8070 2.00000 31 -21.5744 2.00000 32 -21.4854 2.00000 33 -21.2076 2.00000 34 -21.1151 2.00000 35 -20.3463 2.00000 36 -20.3127 2.00000 37 -20.2931 2.00000 38 -20.2536 2.00000 39 -20.1126 2.00000 40 -20.0246 2.00000 41 -14.6134 2.00000 42 -14.3301 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2.00000 20 -24.0170 2.00000 21 -23.9044 2.00000 22 -23.8443 2.00000 23 -23.4537 2.00000 24 -23.4469 2.00000 25 -23.1294 2.00000 26 -23.1217 2.00000 27 -22.1429 2.00000 28 -22.1366 2.00000 29 -21.8351 2.00000 30 -21.8316 2.00000 31 -21.5323 2.00000 32 -21.4864 2.00000 33 -21.1806 2.00000 34 -21.1377 2.00000 35 -20.3282 2.00000 36 -20.3106 2.00000 37 -20.3004 2.00000 38 -20.2818 2.00000 39 -20.0841 2.00000 40 -20.0402 2.00000 41 -14.5995 2.00000 42 -14.4311 2.00000 43 -14.3248 2.00000 44 -14.3180 2.00000 45 -13.6077 2.00000 46 -13.5101 2.00000 47 -13.2933 2.00000 48 -13.2453 2.00000 49 -12.9662 2.00000 50 -12.9657 2.00000 51 -12.8818 2.00000 52 -12.7486 2.00000 53 -12.4402 2.00000 54 -12.3325 2.00000 55 -11.8099 2.00000 56 -11.7844 2.00000 57 -11.5019 2.00000 58 -11.4615 2.00000 59 -11.3331 2.00000 60 -11.3097 2.00000 61 -11.1929 2.00000 62 -11.1854 2.00000 63 -11.0823 2.00000 64 -10.9711 2.00000 65 -10.8101 2.00000 66 -10.7034 2.00000 67 -10.6943 2.00000 68 -10.6286 2.00000 69 -10.5003 2.00000 70 -10.4381 2.00000 71 -10.1498 2.00000 72 -10.0402 2.00000 73 -9.9577 2.00000 74 -9.9467 2.00000 75 -9.9267 2.00000 76 -9.8716 2.00000 77 -9.7993 2.00000 78 -9.7920 2.00000 79 -9.6725 2.00000 80 -9.6257 2.00000 81 -9.5550 2.00000 82 -9.4693 2.00000 83 -9.3943 2.00000 84 -9.3159 2.00000 85 -9.0898 2.00000 86 -8.8087 2.00000 87 -8.6495 2.00000 88 -8.5453 2.00000 89 -8.5204 2.00000 90 -8.4095 2.00000 91 -8.3628 2.00000 92 -8.3256 2.00000 93 -8.2120 2.00000 94 -8.1802 2.00000 95 -8.0929 2.00000 96 -8.0804 2.00000 97 -8.0079 2.00000 98 -8.0040 2.00000 99 -7.9424 2.00000 100 -7.9306 2.00000 101 -7.8453 2.00000 102 -7.8338 2.00000 103 -7.7739 2.00000 104 -7.7283 2.00000 105 -7.7019 2.00000 106 -7.6182 2.00000 107 -7.6084 2.00000 108 -7.5405 2.00000 109 -7.5334 2.00000 110 -7.5102 2.00000 111 -7.4669 2.00000 112 -7.4617 2.00000 113 -7.4394 2.00000 114 -7.3649 2.00000 115 -7.0052 2.00000 116 -6.9675 2.00000 117 -6.7839 2.00000 118 -6.7824 2.00000 119 -6.6911 2.00000 120 -6.6652 2.00000 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21.66859 -0.011140 0.073127 0.106243 1.94563 0.08268 20.30867 -0.013064 -0.015620 0.071262 2.06312 8.17914 21.39364 -0.031216 0.001409 -0.003426 5.55087 5.03297 20.30867 -0.013064 -0.015620 0.071262 5.66836 3.22884 21.39364 -0.031216 0.001409 -0.003426 0.81247 4.77413 20.55975 0.022656 0.022924 0.017883 1.14498 3.00965 22.53452 -0.043982 -0.010750 -0.000305 4.41770 -0.17617 20.55975 0.022656 0.022924 0.017883 4.75021 7.95995 22.53452 -0.043982 -0.010750 -0.000305 1.74146 5.95555 19.97961 0.075313 0.034794 -0.011372 1.69519 1.92352 21.56403 0.000405 -0.036655 -0.057201 5.34670 1.00525 19.97961 0.075313 0.034794 -0.011372 5.30042 6.87382 21.56403 0.000405 -0.036655 -0.057201 2.55030 5.36896 23.61458 -0.020120 0.045068 0.032896 2.43640 3.10127 18.86649 -0.007599 0.024389 0.013088 6.15554 0.41867 23.61458 -0.020120 0.045068 0.032896 6.04164 8.05157 18.86649 -0.007599 0.024389 0.013088 0.34936 -0.26668 23.72823 -0.017194 -0.057279 0.017376 0.42849 7.85684 18.99609 -0.100839 0.003293 0.039780 3.95459 4.68361 23.72823 -0.017194 -0.057279 0.017376 4.03372 2.90655 18.99609 -0.100839 0.003293 0.039780 ----------------------------------------------------------------------------------- total drift: 0.007333 0.007072 -0.001725 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.4830845926 eV energy without entropy= -504.4661049723 energy(sigma->0) = -504.47459478 d Force = 0.6376577E-02[ 0.524E-02, 0.751E-02] d Energy = 0.6549182E-02-0.173E-03 d Force =-0.1795678E+02[-0.179E+02,-0.180E+02] d Ewald =-0.1795677E+02-0.109E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006549 1 .order -0.006377 -0.007509 -0.005244 (g-gl).g = 0.316E-01 g.g = 0.298E-01 gl.gl = 0.256E-01 g(Force) = 0.298E-01 g(Stress)= 0.000E+00 ortho =-0.225E-02 gamma = 1.23614 trial = 0.27842 opt step = 0.92309 (harmonic = 0.92309) maximal distance =0.01774634 next E = -504.488983 (d E = -0.01245) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2011834E-01 (-0.1188787E+01) number of electron 320.0000008 magnetization augmentation part 24.2744736 magnetization free energy = -0.499271809532E+03 energy without entropy= -0.499256232064E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2196088E-01 (-0.2319114E-01) number of electron 320.0000008 magnetization augmentation part 24.2501591 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8304 0.8304 free energy = -0.499293770414E+03 energy without entropy= -0.499273157697E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.7457875E-02 (-0.2206999E-02) number of electron 320.0000008 magnetization augmentation part 24.3102138 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6790 1.0532 0.3048 free energy = -0.499301228289E+03 energy without entropy= -0.499298620216E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1006766E-01 (-0.5425298E-03) number of electron 320.0000008 magnetization augmentation part 24.2701363 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7257 1.2146 0.6686 0.2938 free energy = -0.499291160627E+03 energy without entropy= -0.499274867829E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.1975574E-02 (-0.5356498E-02) number of electron 320.0000008 magnetization augmentation part 24.2668812 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8956 2.1275 0.9405 0.2573 0.2573 free energy = -0.499293136201E+03 energy without entropy= -0.499276685573E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2386195E-02 (-0.3951271E-03) number of electron 320.0000008 magnetization augmentation part 24.2732638 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9532 2.2490 0.9922 0.9922 0.2663 0.2663 free energy = -0.499290750005E+03 energy without entropy= -0.499274934775E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1089277E-03 (-0.2447597E-03) number of electron 320.0000008 magnetization augmentation part 24.2667297 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9946 2.3326 1.2154 1.2154 0.6736 0.2653 0.2653 free energy = -0.499290641078E+03 energy without entropy= -0.499272973258E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2044885E-04 (-0.1780026E-04) number of electron 320.0000008 magnetization augmentation part 24.2667297 magnetization free energy = -0.499290620629E+03 energy without entropy= -0.499274800417E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4828 2 -41.4828 3 -44.5611 4 -44.5611 5 -99.8638 6 -96.0265 7 -99.8637 8 -96.0300 9 -79.6365 10 -75.7417 11 -79.6365 12 -75.7355 13 -79.8507 14 -75.3308 15 -79.8507 16 -75.3393 17 -79.1865 18 -76.1577 19 -79.1865 20 -76.1582 21 -79.5678 22 -75.9714 23 -79.5678 24 -75.9772 25 -78.3797 26 -77.0304 27 -78.3797 28 -77.0301 29 -78.7096 30 -76.5079 31 -78.7096 32 -76.5087 33 -77.3990 34 -77.3810 35 -77.3990 36 -77.3811 37 -80.5387 38 -80.4829 39 -80.5387 40 -80.4829 41 -80.5199 42 -80.8366 43 -80.5199 44 -80.8366 45 -81.7945 46 -79.8187 47 -81.7945 48 -79.8187 49 -42.3234 50 -39.5909 51 -42.3234 52 -39.5907 53 -42.1077 54 -40.1225 55 -42.1078 56 -40.1226 57 -42.4177 58 -39.7322 59 -42.4176 60 -39.7322 61 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5.29746 6.87758 21.55633 0.002835 -0.058240 -0.061640 2.55954 5.37780 23.60827 0.096684 0.015677 -0.052496 2.43125 3.11008 18.87207 0.036167 0.024776 0.036894 6.16478 0.42751 23.60827 0.096684 0.015677 -0.052496 6.03649 8.06037 18.87207 0.036167 0.024776 0.036894 0.34678 -0.28331 23.72998 -0.047937 -0.020509 -0.029620 0.42342 7.86044 18.99514 -0.057213 -0.013204 0.012772 3.95202 4.66699 23.72998 -0.047937 -0.020509 -0.029620 4.02865 2.91015 18.99514 -0.057213 -0.013204 0.012772 ----------------------------------------------------------------------------------- total drift: 0.017652 0.005008 0.017684 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.4882723752 eV energy without entropy= -504.4724521629 energy(sigma->0) = -504.48036227 d Force = 0.4934119E-02[-0.227E-02, 0.121E-01] d Energy = 0.5187783E-02-0.254E-03 d Force =-0.4139843E+02[-0.413E+02,-0.415E+02] d Ewald =-0.4139827E+02-0.165E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2315049E-02 (-0.3330352E+00) number of electron 319.9999989 magnetization augmentation part 24.2822731 magnetization free energy = -0.499288326029E+03 energy without entropy= -0.499272845899E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.6887646E-02 (-0.6495200E-02) number of electron 319.9999989 magnetization augmentation part 24.2588298 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5856 0.5856 free energy = -0.499295213675E+03 energy without entropy= -0.499275028479E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1162803E-02 (-0.5940602E-03) number of electron 319.9999990 magnetization augmentation part 24.3015835 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6326 1.0395 0.2257 free energy = -0.499296376478E+03 energy without entropy= -0.499287774169E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2711051E-02 (-0.1306854E-03) number of electron 319.9999989 magnetization augmentation part 24.2761449 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8385 1.3746 0.9252 0.2157 free energy = -0.499293665427E+03 energy without entropy= -0.499276800290E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1221254E-02 (-0.1483135E-02) number of electron 319.9999989 magnetization augmentation part 24.2761951 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8599 2.0229 0.9848 0.2159 0.2159 free energy = -0.499294886681E+03 energy without entropy= -0.499278626151E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1265941E-02 (-0.3690630E-03) number of electron 319.9999989 magnetization augmentation part 24.2788887 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9473 2.2968 0.9974 0.9974 0.2225 0.2225 free energy = -0.499293620740E+03 energy without entropy= -0.499277375909E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1293036E-05 (-0.3419622E-04) number of electron 319.9999989 magnetization augmentation part 24.2788887 magnetization free energy = -0.499293622033E+03 energy without entropy= -0.499276840258E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4941 2 -41.4941 3 -44.5532 4 -44.5532 5 -99.8600 6 -96.0205 7 -99.8600 8 -96.0205 9 -79.6157 10 -75.7304 11 -79.6157 12 -75.7324 13 -79.8452 14 -75.3284 15 -79.8452 16 -75.3257 17 -79.1949 18 -76.1492 19 -79.1950 20 -76.1495 21 -79.5751 22 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----------------------------------------------------------------------------------- total drift: -0.002689 0.009381 0.004576 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.4948451994 eV energy without entropy= -504.4780634238 energy(sigma->0) = -504.48645431 d Force = 0.6540826E-02[ 0.378E-02, 0.930E-02] d Energy = 0.6572824E-02-0.320E-04 d Force =-0.2023079E+02[-0.202E+02,-0.203E+02] d Ewald =-0.2023084E+02 0.449E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006573 1 .order -0.006541 -0.009297 -0.003784 (g-gl).g = 0.334E-01 g.g = 0.347E-01 gl.gl = 0.298E-01 g(Force) = 0.347E-01 g(Stress)= 0.000E+00 ortho =-0.353E-02 gamma = 1.12260 trial = 0.30256 opt step = 0.51023 (harmonic = 0.51023) maximal distance =0.01296644 next E = -504.496112 (d E = -0.00784) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3519491E-02 (-0.1569255E+00) number of electron 319.9999978 magnetization augmentation part 24.2874122 magnetization free energy = -0.499290101249E+03 energy without entropy= -0.499274938333E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4118840E-02 (-0.3102907E-02) number of electron 319.9999977 magnetization augmentation part 24.2612686 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4156 0.4156 free energy = -0.499294220089E+03 energy without entropy= -0.499273782302E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.7238038E-03 (-0.2052264E-03) number of electron 319.9999978 magnetization augmentation part 24.2969327 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6116 1.0213 0.2019 free energy = -0.499293496285E+03 energy without entropy= -0.499281560187E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.9281013E-03 (-0.4958841E-04) number of electron 319.9999977 magnetization augmentation part 24.2815845 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0582 1.9894 0.9884 0.1968 free energy = -0.499292568184E+03 energy without entropy= -0.499275903170E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.3650350E-04 (-0.7600247E-04) number of electron 319.9999977 magnetization augmentation part 24.2815845 magnetization free energy = -0.499292604688E+03 energy without entropy= -0.499276239183E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5035 2 -41.5034 3 -44.5468 4 -44.5468 5 -99.8580 6 -96.0178 7 -99.8580 8 -96.0209 9 -79.6040 10 -75.7353 11 -79.6040 12 -75.7289 13 -79.8411 14 -75.3217 15 -79.8411 16 -75.3307 17 -79.2019 18 -76.1461 19 -79.2019 20 -76.1466 21 -79.5795 22 -75.9506 23 -79.5795 24 -75.9568 25 -78.3918 26 -77.0253 27 -78.3918 28 -77.0251 29 -78.7172 30 -76.5163 31 -78.7172 32 -76.5169 33 -77.4092 34 -77.3965 35 -77.4091 36 -77.3967 37 -80.5347 38 -80.4879 39 -80.5347 40 -80.4879 41 -80.5131 42 -80.8344 43 -80.5131 44 -80.8344 45 -81.8045 46 -79.8248 47 -81.8045 48 -79.8248 49 -42.3449 50 -39.5621 51 -42.3449 52 -39.5611 53 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0.540E-03 0.486E-04 -.503E-03 ----------------------------------------------------------------------------------------------- 0.129E+02 0.442E+02 0.903E+02 -.263E-12 -.266E-12 0.328E-11 -.129E+02 -.442E+02 -.904E+02 0.358E-02 -.508E-02 0.959E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09393 -0.10624 15.10248 -0.004854 -0.020243 0.026336 3.51130 4.84406 15.10248 -0.004854 -0.020243 0.026336 6.86984 9.11109 21.22052 -0.049858 -0.076095 -0.094704 3.26460 4.16080 21.22052 -0.049858 -0.076095 -0.094704 3.13462 8.11638 18.87905 0.101623 -0.034526 0.049589 3.86347 1.66068 12.58415 0.092794 0.012313 0.014864 6.73985 3.16608 18.87905 0.101623 -0.034526 0.049589 0.25823 6.61097 12.58415 0.092794 0.012313 0.014864 0.77269 2.35685 18.70508 0.012855 -0.038386 -0.028300 6.42855 7.64293 12.39192 -0.031419 0.029907 -0.024296 4.37792 7.30714 18.70508 0.012855 -0.038386 -0.028300 2.82331 2.69263 12.39192 -0.031419 0.029907 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16.90331 -0.000718 0.013708 -0.030495 1.23793 9.75017 13.64561 0.022514 0.014518 0.008840 0.54120 7.83591 15.78575 0.030468 0.017637 -0.020389 6.62462 1.93191 14.74186 0.005771 -0.031356 -0.022168 4.14643 2.88561 15.78575 0.030468 0.017637 -0.020389 3.01938 6.88220 14.74186 0.005771 -0.031356 -0.022168 1.13018 0.60060 20.56346 -0.000441 0.025020 0.071333 1.26038 7.91223 21.91429 -0.048866 0.096176 0.011045 4.73541 5.55089 20.56346 -0.000441 0.025020 0.071333 4.86562 2.96194 21.91429 -0.048866 0.096176 0.011045 1.61441 5.37765 20.79443 0.042116 -0.009338 -0.063500 1.97168 2.71544 22.10468 -0.036498 -0.019048 -0.013530 5.21964 0.42736 20.79443 0.042116 -0.009338 -0.063500 5.57691 7.66573 22.10468 -0.036498 -0.019048 -0.013530 3.37367 5.13864 23.11079 0.037546 -0.012253 0.061042 3.20391 3.18802 19.47918 -0.064255 0.029997 0.031241 6.97890 0.18834 23.11079 0.037546 -0.012253 0.061042 6.80914 8.13831 19.47918 -0.064255 0.029997 0.031241 1.08156 1.40970 17.02628 -0.025229 0.049936 0.051917 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-0.012934 0.036155 0.016396 0.15300 7.12168 15.16573 0.031223 0.020262 0.006012 0.22903 2.45792 14.58428 0.011877 0.008643 -0.001294 3.75823 2.17138 15.16573 0.031223 0.020262 0.006012 3.83427 7.40821 14.58428 0.011877 0.008643 -0.001294 0.94599 1.21129 19.76678 -0.006837 -0.009470 -0.019667 1.15344 6.96501 21.64400 0.005831 0.005778 0.103165 4.55123 6.16158 19.76678 -0.006837 -0.009470 -0.019667 4.75868 2.01472 21.64400 0.005831 0.005778 0.103165 1.94221 0.07626 20.31984 0.043894 -0.015476 0.027715 2.06783 8.18936 21.38487 0.025370 -0.039060 -0.014082 5.54744 5.02656 20.31984 0.043894 -0.015476 0.027715 5.67306 3.23907 21.38487 0.025370 -0.039060 -0.014082 0.82274 4.78937 20.56046 0.024276 -0.010034 0.020048 1.14814 3.01532 22.52522 -0.010962 -0.017399 -0.014400 4.42798 -0.16093 20.56046 0.024276 -0.010034 0.020048 4.75337 7.96561 22.52522 -0.010962 -0.017399 -0.014400 1.76682 5.95780 19.98504 0.056205 0.043672 -0.031908 1.68967 1.92920 21.54797 0.044408 0.018754 0.006993 5.37206 1.00751 19.98504 0.056205 0.043672 -0.031908 5.29490 6.87949 21.54797 0.044408 0.018754 0.006993 2.57013 5.38604 23.60138 0.002908 0.041820 0.009981 2.42757 3.11851 18.87794 0.003728 0.011908 0.002951 6.17537 0.43575 23.60138 0.002908 0.041820 0.009981 6.03280 8.06881 18.87794 0.003728 0.011908 0.002951 0.34332 -0.29858 23.73080 -0.036609 -0.019055 -0.009302 0.41750 7.86331 18.99462 0.041598 -0.050246 -0.056353 3.94855 4.65172 23.73080 -0.036609 -0.019055 -0.009302 4.02274 2.91302 18.99462 0.041598 -0.050246 -0.056353 ----------------------------------------------------------------------------------- total drift: -0.011622 -0.003628 -0.016619 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.4962774425 eV energy without entropy= -504.4799119385 energy(sigma->0) = -504.48809469 d Force = 0.1191932E-02[-0.213E-03, 0.260E-02] d Energy = 0.1432243E-02-0.240E-03 d Force =-0.1384489E+02[-0.138E+02,-0.139E+02] d Ewald =-0.1384490E+02 0.144E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1904049E-02 (-0.6771155E-01) number of electron 319.9999973 magnetization augmentation part 24.2821090 magnetization free energy = -0.499294472233E+03 energy without entropy= -0.499277957246E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1576864E-02 (-0.1874596E-02) number of electron 319.9999973 magnetization augmentation part 24.2848892 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8463 0.8463 free energy = -0.499296049097E+03 energy without entropy= -0.499280356901E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.1888745E-02 (-0.3378491E-02) number of electron 319.9999973 magnetization augmentation part 24.2725225 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7283 1.2384 0.2181 free energy = -0.499297937842E+03 energy without entropy= -0.499280371563E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.1933418E-02 (-0.6428820E-03) number of electron 319.9999974 magnetization augmentation part 24.2931061 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6004 1.2946 0.3192 0.1874 free energy = -0.499296004424E+03 energy without entropy= -0.499282793447E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.4078391E-03 (-0.7756440E-04) number of electron 319.9999973 magnetization augmentation part 24.2810253 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8441 1.9875 0.9924 0.2111 0.1854 free energy = -0.499295596585E+03 energy without entropy= -0.499278883786E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.2928177E-04 (-0.4392739E-04) number of electron 319.9999973 magnetization augmentation part 24.2810253 magnetization free energy = -0.499295567303E+03 energy without entropy= -0.499279007008E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 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0.229E+03 0.698E+01 -.232E+01 -.403E+01 -.178E-02 0.427E-03 0.420E-04 0.382E+02 0.235E+01 -.150E+01 -.446E+02 -.291E+01 -.342E+01 0.641E+01 0.545E+00 0.487E+01 0.575E-04 -.209E-03 -.412E-02 -.517E+02 0.375E+02 -.237E+03 0.568E+02 -.418E+02 0.242E+03 -.510E+01 0.424E+01 -.515E+01 0.144E-02 -.904E-03 -.368E-03 -.332E+02 0.168E+02 -.134E+02 0.395E+02 -.190E+02 0.959E+01 -.636E+01 0.215E+01 0.372E+01 -.305E-03 0.515E-04 -.421E-02 -.517E+02 0.375E+02 -.237E+03 0.568E+02 -.418E+02 0.242E+03 -.510E+01 0.424E+01 -.515E+01 0.144E-02 -.896E-03 -.367E-03 -.332E+02 0.168E+02 -.134E+02 0.395E+02 -.190E+02 0.959E+01 -.636E+01 0.215E+01 0.372E+01 -.306E-03 0.157E-03 -.399E-02 ----------------------------------------------------------------------------------------------- 0.135E+02 0.444E+02 0.913E+02 0.682E-12 0.380E-12 -.274E-11 -.135E+02 -.444E+02 -.904E+02 0.423E-01 -.236E-01 -.905E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09447 -0.10686 15.10324 -0.000761 -0.017879 0.014983 3.51077 4.84344 15.10324 -0.000761 -0.017879 0.014983 6.87015 9.10935 21.21983 -0.047005 -0.056434 -0.073002 3.26491 4.15905 21.21983 -0.047005 -0.056434 -0.073002 3.13487 8.11609 18.88047 0.050821 0.054890 -0.044028 3.86512 1.66064 12.58467 -0.038020 -0.019797 -0.036213 6.74011 3.16579 18.88047 0.050821 0.054890 -0.044028 0.25989 6.61094 12.58467 -0.038020 -0.019797 -0.036213 0.77257 2.35700 18.70623 0.025516 -0.043427 -0.023113 6.42814 7.64305 12.39210 0.010714 -0.007299 -0.014958 4.37781 7.30730 18.70623 0.025516 -0.043427 -0.023113 2.82291 2.69275 12.39210 0.010714 -0.007299 -0.014958 3.19202 8.74053 20.29818 -0.021754 0.022001 0.014798 3.85819 0.61078 11.59628 0.001300 -0.006909 -0.002100 6.79725 3.79024 20.29818 -0.021754 0.022001 0.014798 0.25296 5.56108 11.59628 0.001300 -0.006909 -0.002100 3.05098 9.18764 17.91280 -0.051888 -0.034156 -0.001369 3.62341 1.02246 13.99825 0.000918 -0.010630 -0.007691 6.65622 4.23735 17.91280 -0.051888 -0.034156 -0.001369 0.01817 5.97276 13.99825 0.000918 -0.010630 -0.007691 1.96726 7.18861 18.87286 0.008444 0.028812 -0.023394 5.21367 2.34162 12.69381 0.008447 -0.008584 0.000481 5.57250 2.23832 18.87286 0.008444 0.028812 -0.023394 1.60843 7.29191 12.69381 0.008447 -0.008584 0.000481 1.35663 0.76879 16.34710 -0.031635 0.028028 0.042055 5.40225 8.94296 14.32344 -0.001761 -0.021994 0.010515 4.96187 5.71909 16.34710 -0.031635 0.028028 0.042055 1.79702 3.99267 14.32344 -0.001761 -0.021994 0.010515 2.17828 4.92039 16.90303 -0.007753 0.035006 -0.026108 4.84365 4.79940 13.64550 -0.021359 -0.004993 0.017740 5.78352 -0.02990 16.90303 -0.007753 0.035006 -0.026108 1.23842 9.74970 13.64550 -0.021359 -0.004993 0.017740 0.54139 7.83536 15.78575 0.006738 0.032584 0.004863 6.62438 1.93188 14.74131 0.003689 -0.039764 -0.001841 4.14663 2.88507 15.78575 0.006738 0.032584 0.004863 3.01914 6.88218 14.74131 0.003689 -0.039764 -0.001841 1.12982 0.60030 20.56531 0.018423 0.033825 0.021813 1.26108 7.91299 21.91326 -0.049339 0.059637 0.006300 4.73505 5.55060 20.56531 0.018423 0.033825 0.021813 4.86632 2.96269 21.91326 -0.049339 0.059637 0.006300 1.61665 5.37776 20.79390 0.058674 0.008140 -0.055989 1.97140 2.71574 22.10318 -0.023992 -0.006676 -0.009465 5.22188 0.42747 20.79390 0.058674 0.008140 -0.055989 5.57664 7.66603 22.10318 -0.023992 -0.006676 -0.009465 3.37651 5.13834 23.11189 0.007900 0.013351 0.001827 3.20294 3.19047 19.47950 0.019667 0.005500 -0.005719 6.98175 0.18804 23.11189 0.007900 0.013351 0.001827 6.80818 8.14076 19.47950 0.019667 0.005500 -0.005719 1.08074 1.41076 17.02745 -0.004844 0.006209 0.010155 5.73118 8.42347 13.49130 -0.032545 -0.006202 0.001049 4.68597 6.36106 17.02745 -0.004844 0.006209 0.010155 2.12594 3.47318 13.49130 -0.032545 -0.006202 0.001049 1.98459 0.16788 16.79727 0.012548 -0.012443 0.002450 4.72873 9.63616 14.04282 -0.043006 -0.010406 0.007218 5.58983 5.11818 16.79727 0.012548 -0.012443 0.002450 1.12349 4.68586 14.04282 -0.043006 -0.010406 0.007218 1.41199 4.49384 16.46971 -0.004337 -0.016431 -0.004140 5.72553 5.25473 13.75369 0.036076 0.010397 -0.000063 5.01722 9.44414 16.46971 -0.004337 -0.016431 -0.004140 2.12029 0.30444 13.75369 0.036076 0.010397 -0.000063 1.87769 5.83189 17.08706 -0.045109 0.005385 -0.021248 4.98580 3.99866 13.07113 -0.004213 -0.013938 0.011887 5.48293 0.88160 17.08706 -0.045109 0.005385 -0.021248 1.38056 8.94895 13.07113 -0.004213 -0.013938 0.011887 1.49250 7.76248 15.52381 0.024271 -0.002651 0.043948 6.07405 2.03323 13.84882 -0.011657 0.033665 0.006801 5.09774 2.81219 15.52381 0.024271 -0.002651 0.043948 2.46882 6.98353 13.84882 -0.011657 0.033665 0.006801 0.15418 7.12137 15.16578 0.021252 0.005523 -0.007512 0.22881 2.45758 14.58470 0.022468 0.015609 -0.006670 3.75941 2.17107 15.16578 0.021252 0.005523 -0.007512 3.83405 7.40788 14.58470 0.022468 0.015609 -0.006670 0.94545 1.21027 19.76648 0.002166 -0.034456 0.017520 1.15506 6.96492 21.64341 0.006608 0.026188 0.110112 4.55068 6.16057 19.76648 0.002166 -0.034456 0.017520 4.76030 2.01462 21.64341 0.006608 0.026188 0.110112 1.94257 0.07530 20.32165 0.016877 0.003302 0.034165 2.06854 8.18968 21.38380 0.027083 -0.033922 -0.012549 5.54780 5.02560 20.32165 0.016877 0.003302 0.034165 5.67377 3.23939 21.38380 0.027083 -0.033922 -0.012549 0.82443 4.79093 20.56098 0.017855 -0.011501 0.009906 1.14813 3.01561 22.52399 -0.016433 -0.016793 -0.011525 4.42966 -0.15937 20.56098 0.017855 -0.011501 0.009906 4.75337 7.96590 22.52399 -0.016433 -0.016793 -0.011525 1.77072 5.95899 19.98492 0.043723 0.032806 -0.026956 1.68982 1.92995 21.54617 0.037179 0.004840 0.003743 5.37596 1.00869 19.98492 0.043723 0.032806 -0.026956 5.29505 6.88024 21.54617 0.037179 0.004840 0.003743 2.57260 5.38862 23.59997 -0.002994 0.041710 0.020595 2.42679 3.12064 18.87934 -0.020632 0.010038 -0.016637 6.17784 0.43833 23.59997 -0.002994 0.041710 0.020595 6.03202 8.07093 18.87934 -0.020632 0.010038 -0.016637 0.34192 -0.30239 23.73083 -0.000454 -0.049866 0.037349 0.41684 7.86314 18.99356 -0.007867 -0.030294 -0.019983 3.94715 4.64791 23.73083 -0.000454 -0.049866 0.037349 4.02207 2.91284 18.99356 -0.007867 -0.030294 -0.019983 ----------------------------------------------------------------------------------- total drift: 0.000703 -0.000229 0.004812 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5006241944 eV energy without entropy= -504.4840638986 energy(sigma->0) = -504.49234405 d Force = 0.4307079E-02[ 0.281E-02, 0.581E-02] d Energy = 0.4346752E-02-0.397E-04 d Force =-0.2437175E+01[-0.243E+01,-0.244E+01] d Ewald =-0.2437176E+01 0.876E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004347 1 .order -0.004307 -0.005806 -0.002808 (g-gl).g = 0.118E-01 g.g = 0.172E-01 gl.gl = 0.347E-01 g(Force) = 0.172E-01 g(Stress)= 0.000E+00 ortho =-0.103E-02 gamma = 0.33904 trial = 0.34410 opt step = 0.66632 (harmonic = 0.66632) maximal distance =0.00754767 next E = -504.501899 (d E = -0.00562) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1090412E-02 (-0.5911022E-01) number of electron 319.9999970 magnetization augmentation part 24.2818606 magnetization free energy = -0.499294506173E+03 energy without entropy= -0.499277893044E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1128106E-02 (-0.1252648E-02) number of electron 319.9999970 magnetization augmentation part 24.2868555 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1293 1.1293 free energy = -0.499295634278E+03 energy without entropy= -0.499280241123E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.9670085E-03 (-0.7783752E-04) number of electron 319.9999970 magnetization augmentation part 24.2647216 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7452 1.2563 0.2341 free energy = -0.499296601287E+03 energy without entropy= -0.499276529781E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1104666E-02 (-0.5517273E-04) number of electron 319.9999970 magnetization augmentation part 24.2857352 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0671 2.0118 1.0023 0.1873 free energy = -0.499295496621E+03 energy without entropy= -0.499279943828E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2807461E-04 (-0.2448175E-04) number of electron 319.9999970 magnetization augmentation part 24.2857352 magnetization free energy = -0.499295468547E+03 energy without entropy= -0.499279004447E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5181 2 -41.5181 3 -44.5367 4 -44.5367 5 -99.8741 6 -96.0169 7 -99.8741 8 -96.0180 9 -79.6356 10 -75.7116 11 -79.6356 12 -75.7093 13 -79.8660 14 -75.3120 15 -79.8660 16 -75.3153 17 -79.1859 18 -76.1415 19 -79.1859 20 -76.1417 21 -79.5936 22 -75.9854 23 -79.5936 24 -75.9876 25 -78.4025 26 -77.0210 27 -78.4025 28 -77.0209 29 -78.7259 30 -76.5230 31 -78.7259 32 -76.5232 33 -77.4267 34 -77.4138 35 -77.4267 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-.237E+03 0.566E+02 -.423E+02 0.242E+03 -.510E+01 0.429E+01 -.517E+01 0.753E-03 -.396E-03 -.139E-02 -.330E+02 0.169E+02 -.133E+02 0.392E+02 -.191E+02 0.960E+01 -.632E+01 0.215E+01 0.371E+01 -.481E-03 0.106E-03 -.202E-02 ----------------------------------------------------------------------------------------------- 0.141E+02 0.445E+02 0.908E+02 0.156E-12 -.497E-13 -.401E-11 -.141E+02 -.445E+02 -.905E+02 0.332E-01 -.183E-01 -.254E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09497 -0.10744 15.10395 0.003090 -0.015724 0.004029 3.51027 4.84286 15.10395 0.003090 -0.015724 0.004029 6.87043 9.10772 21.21918 -0.043997 -0.038078 -0.051575 3.26520 4.15742 21.21918 -0.043997 -0.038078 -0.051575 3.13511 8.11582 18.88180 0.002697 0.139473 -0.131301 3.86667 1.66061 12.58517 -0.163519 -0.053568 -0.089470 6.74034 3.16552 18.88180 0.002697 0.139473 -0.131301 0.26144 6.61090 12.58517 -0.163519 -0.053568 -0.089470 0.77246 2.35714 18.70730 0.037088 -0.049149 -0.020042 6.42777 7.64316 12.39227 0.052440 -0.043175 -0.006326 4.37769 7.30744 18.70730 0.037088 -0.049149 -0.020042 2.82253 2.69287 12.39227 0.052440 -0.043175 -0.006326 3.19151 8.74221 20.29831 -0.011791 0.016096 0.015278 3.85820 0.61010 11.59602 0.007958 0.032721 0.036681 6.79674 3.79192 20.29831 -0.011791 0.016096 0.015278 0.25297 5.56040 11.59602 0.007958 0.032721 0.036681 3.04856 9.18709 17.91142 -0.028604 -0.101984 0.067843 3.62367 1.02229 13.99841 0.009487 -0.010253 -0.002934 6.65379 4.23679 17.91142 -0.028604 -0.101984 0.067843 0.01843 5.97259 13.99841 0.009487 -0.010253 -0.002934 1.96716 7.18849 18.87393 0.010213 0.021884 -0.011537 5.21286 2.34110 12.69383 0.068272 0.020634 0.003601 5.57239 2.23820 18.87393 0.010213 0.021884 -0.011537 1.60763 7.29140 12.69383 0.068272 0.020634 0.003601 1.35661 0.76911 16.34744 -0.089022 0.098175 0.051312 5.40243 8.94271 14.32356 -0.004945 -0.027738 0.005261 4.96185 5.71940 16.34744 -0.089022 0.098175 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-0.012706 0.000345 4.75337 7.96618 22.52283 -0.020659 -0.016908 -0.009409 1.77437 5.96009 19.98480 0.031823 0.022664 -0.022474 1.68996 1.93065 21.54449 0.030356 -0.008104 0.001084 5.37961 1.00980 19.98480 0.031823 0.022664 -0.022474 5.29519 6.88094 21.54449 0.030356 -0.008104 0.001084 2.57491 5.39104 23.59865 -0.006322 0.040979 0.029240 2.42606 3.12263 18.88064 -0.043435 0.008064 -0.035233 6.18015 0.44074 23.59865 -0.006322 0.040979 0.029240 6.03129 8.07292 18.88064 -0.043435 0.008064 -0.035233 0.34061 -0.30595 23.73086 0.031966 -0.078454 0.080256 0.41622 7.86297 18.99257 -0.053479 -0.011721 0.013761 3.94584 4.64434 23.73086 0.031966 -0.078454 0.080256 4.02145 2.91267 18.99257 -0.053479 -0.011721 0.013761 ----------------------------------------------------------------------------------- total drift: 0.003679 -0.002158 0.018597 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5018240261 eV energy without entropy= -504.4853599269 energy(sigma->0) = -504.49359198 d Force = 0.1228402E-02[-0.173E-03, 0.263E-02] d Energy = 0.1199832E-02 0.286E-04 d Force =-0.2277157E+01[-0.227E+01,-0.228E+01] d Ewald =-0.2277156E+01-0.120E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1887927E-02 (-0.3223779E-01) number of electron 319.9999970 magnetization augmentation part 24.2834333 magnetization free energy = -0.499297384548E+03 energy without entropy= -0.499281263694E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.8475808E-03 (-0.9221341E-03) number of electron 319.9999970 magnetization augmentation part 24.2776130 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5258 0.5258 free energy = -0.499298232129E+03 energy without entropy= -0.499280919896E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.2540745E-03 (-0.1536588E-02) number of electron 319.9999970 magnetization augmentation part 24.2881083 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6150 1.0149 0.2151 free energy = -0.499298486203E+03 energy without entropy= -0.499283995662E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.6196530E-03 (-0.1490851E-03) number of electron 319.9999970 magnetization augmentation part 24.2824059 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9403 1.5279 1.0695 0.2235 free energy = -0.499297866550E+03 energy without entropy= -0.499281530221E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1163982E-03 (-0.1231075E-03) number of electron 319.9999970 magnetization augmentation part 24.2868585 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9044 2.1031 1.0728 0.2209 0.2209 free energy = -0.499297982949E+03 energy without entropy= -0.499282875714E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.1008065E-03 (-0.1758932E-04) number of electron 319.9999970 magnetization augmentation part 24.2807983 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9508 2.2110 1.1382 0.9765 0.2273 0.2009 free energy = -0.499297882142E+03 energy without entropy= -0.499281117126E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.1980300E-04 (-0.2214711E-04) number of electron 319.9999970 magnetization augmentation part 24.2807983 magnetization free energy = -0.499297862339E+03 energy without entropy= -0.499281597510E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5218 2 -41.5218 3 -44.5318 4 -44.5318 5 -99.8784 6 -96.0180 7 -99.8784 8 -96.0177 9 -79.6396 10 -75.7086 11 -79.6396 12 -75.7096 13 -79.8716 14 -75.3157 15 -79.8716 16 -75.3142 17 -79.1987 18 -76.1442 19 -79.1987 20 -76.1439 21 -79.5902 22 -75.9828 23 -79.5902 24 -75.9819 25 -78.4067 26 -77.0223 27 -78.4067 28 -77.0223 29 -78.7302 30 -76.5228 31 -78.7302 32 -76.5227 33 -77.4340 34 -77.4172 35 -77.4341 36 -77.4171 37 -80.5282 38 -80.4939 39 -80.5282 40 -80.4939 41 -80.5195 42 -80.8381 43 -80.5195 44 -80.8381 45 -81.7896 46 -79.8452 47 -81.7896 48 -79.8452 49 -42.3386 50 -39.5390 51 -42.3385 52 -39.5394 53 -42.1324 54 -40.1418 55 -42.1324 56 -40.1417 57 -42.4363 58 -39.7944 59 -42.4363 60 -39.7945 61 -42.5118 62 -39.7534 63 -42.5119 64 -39.7531 65 -41.1338 66 -39.6529 67 -41.1339 68 -39.6525 69 -40.2271 70 -41.1860 71 -40.2273 72 -41.1859 73 -43.2580 74 -44.0227 75 -43.2580 76 -44.0227 77 -43.8638 78 -43.7101 79 -43.8638 80 -43.7101 81 -43.4957 82 -44.9382 83 -43.4957 84 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0.699E+01 -.236E+01 -.400E+01 0.116E-03 -.900E-04 -.147E-03 0.383E+02 0.237E+01 -.160E+01 -.448E+02 -.293E+01 -.333E+01 0.643E+01 0.548E+00 0.487E+01 0.571E-04 -.186E-04 0.146E-02 -.513E+02 0.381E+02 -.237E+03 0.563E+02 -.425E+02 0.242E+03 -.507E+01 0.431E+01 -.516E+01 -.149E-03 0.109E-03 -.595E-03 -.329E+02 0.171E+02 -.132E+02 0.392E+02 -.193E+02 0.951E+01 -.631E+01 0.217E+01 0.371E+01 0.135E-04 0.831E-04 0.149E-02 -.513E+02 0.381E+02 -.237E+03 0.563E+02 -.425E+02 0.242E+03 -.507E+01 0.431E+01 -.516E+01 -.149E-03 0.118E-03 -.595E-03 -.329E+02 0.171E+02 -.132E+02 0.392E+02 -.193E+02 0.951E+01 -.631E+01 0.217E+01 0.371E+01 0.145E-04 0.197E-03 0.174E-02 ----------------------------------------------------------------------------------------------- 0.141E+02 0.449E+02 0.893E+02 0.298E-12 -.448E-12 0.461E-11 -.141E+02 -.449E+02 -.898E+02 -.503E-02 0.147E-01 0.493E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09530 -0.10796 15.10449 0.004591 -0.012057 -0.002807 3.50993 4.84233 15.10449 0.004591 -0.012057 -0.002807 6.87032 9.10628 21.21834 -0.038763 -0.022101 -0.034846 3.26509 4.15599 21.21834 -0.038763 -0.022101 -0.034846 3.13530 8.11662 18.88181 -0.017649 0.070620 -0.095384 3.86660 1.66020 12.58488 -0.156588 -0.037025 -0.076568 6.74053 3.16633 18.88181 -0.017649 0.070620 -0.095384 0.26137 6.61050 12.58488 -0.156588 -0.037025 -0.076568 0.77265 2.35689 18.70792 0.022230 -0.023770 -0.019722 6.42787 7.64293 12.39234 0.048864 -0.044406 -0.007158 4.37788 7.30719 18.70792 0.022230 -0.023770 -0.019722 2.82264 2.69264 12.39234 0.048864 -0.044406 -0.007158 3.19106 8.74352 20.29851 -0.001801 0.015080 0.000120 3.85826 0.60986 11.59611 0.006928 0.021850 0.027754 6.79630 3.79323 20.29851 -0.001801 0.015080 0.000120 0.25303 5.56015 11.59611 0.006928 0.021850 0.027754 3.04663 9.18596 17.91093 -0.016031 -0.067022 0.041397 3.62392 1.02210 13.99851 0.006969 -0.012621 -0.001413 6.65186 4.23567 17.91093 -0.016031 -0.067022 0.041397 0.01868 5.97240 13.99851 0.006969 -0.012621 -0.001413 1.96716 7.18857 18.87461 0.025729 0.031632 -0.007989 5.21278 2.34088 12.69386 0.067883 0.021401 0.002402 5.57239 2.23827 18.87461 0.025729 0.031632 -0.007989 1.60755 7.29118 12.69386 0.067883 0.021401 0.002402 1.35596 0.77004 16.34805 -0.075949 0.072044 0.039853 5.40253 8.94233 14.32368 -0.014019 -0.027009 -0.002139 4.96119 5.72033 16.34805 -0.075949 0.072044 0.039853 1.79729 3.99203 14.32368 -0.014019 -0.027009 -0.002139 2.17482 4.92083 16.90242 -0.011819 0.048456 -0.024118 4.84398 4.79848 13.64552 -0.057108 -0.016215 0.035560 5.78005 -0.02946 16.90242 -0.011819 0.048456 -0.024118 1.23875 9.74878 13.64552 -0.057108 -0.016215 0.035560 0.54161 7.83484 15.78596 -0.014204 0.048687 0.031489 6.62400 1.93149 14.74054 0.019191 -0.039620 0.029831 4.14684 2.88454 15.78596 -0.014204 0.048687 0.031489 3.01877 6.88178 14.74054 0.019191 -0.039620 0.029831 1.12950 0.60015 20.56807 0.043274 0.040736 -0.035998 1.26183 7.91441 21.91164 -0.039815 0.018422 -0.001487 4.73474 5.55045 20.56807 0.043274 0.040736 -0.035998 4.86706 2.96411 21.91164 -0.039815 0.018422 -0.001487 1.62074 5.37811 20.79270 0.065796 0.019337 -0.041519 1.97087 2.71625 22.10074 -0.005756 0.013835 -0.000426 5.22598 0.42781 20.79270 0.065796 0.019337 -0.041519 5.57610 7.66655 22.10074 -0.005756 0.013835 -0.000426 3.38090 5.13813 23.11327 -0.020084 0.028594 -0.046905 3.20210 3.19423 19.47974 0.089516 -0.030468 -0.061898 6.98613 0.18784 23.11327 -0.020084 0.028594 -0.046905 6.80733 8.14453 19.47974 0.089516 -0.030468 -0.061898 1.07953 1.41223 17.02911 0.010626 -0.024572 -0.013853 5.72969 8.42218 13.49031 -0.023829 -0.002233 0.012671 4.68476 6.36253 17.02911 0.010626 -0.024572 -0.013853 2.12445 3.47189 13.49031 -0.023829 -0.002233 0.012671 1.98297 0.16824 16.79666 0.033448 -0.027601 0.024619 4.72759 9.63490 14.04395 -0.034799 -0.011053 0.009223 5.58821 5.11854 16.79666 0.033448 -0.027601 0.024619 1.12236 4.68460 14.04395 -0.034799 -0.011053 0.009223 1.40962 4.49212 16.46906 -0.000384 -0.015283 -0.005033 5.72504 5.25361 13.75354 0.060832 0.022609 -0.000722 5.01486 9.44242 16.46906 -0.000384 -0.015283 -0.005033 2.11980 0.30331 13.75354 0.060832 0.022609 -0.000722 1.87301 5.83330 17.08136 -0.040885 -0.007554 -0.021794 4.98589 3.99591 13.07382 -0.001854 -0.011922 0.003139 5.47824 0.88300 17.08136 -0.040885 -0.007554 -0.021794 1.38065 8.94620 13.07382 -0.001854 -0.011922 0.003139 1.49252 7.76347 15.52620 0.055295 -0.005636 0.032965 6.07372 2.03440 13.85006 -0.016093 0.027940 -0.014098 5.09776 2.81317 15.52620 0.055295 -0.005636 0.032965 2.46848 6.98470 13.85006 -0.016093 0.027940 -0.014098 0.15616 7.12080 15.16571 0.009521 -0.009295 -0.022942 0.22869 2.45721 14.58529 0.022115 0.013930 -0.009974 3.76140 2.17051 15.16571 0.009521 -0.009295 -0.022942 3.83393 7.40750 14.58529 0.022115 0.013930 -0.009974 0.94465 1.20822 19.76638 0.013172 -0.059407 0.058061 1.15771 6.96509 21.64330 0.004989 0.046433 0.116710 4.54988 6.15852 19.76638 0.013172 -0.059407 0.058061 4.76295 2.01480 21.64330 0.004989 0.046433 0.116710 1.94308 0.07391 20.32482 -0.015882 0.027749 0.041055 2.06988 8.18999 21.38200 0.017667 -0.027199 -0.004186 5.54832 5.02421 20.32482 -0.015882 0.027749 0.041055 5.67511 3.23970 21.38200 0.017667 -0.027199 -0.004186 0.82721 4.79334 20.56181 0.016063 -0.006294 -0.004380 1.14798 3.01595 22.52194 -0.022819 -0.017762 -0.008915 4.43245 -0.15696 20.56181 0.016063 -0.006294 -0.004380 4.75322 7.96625 22.52194 -0.022819 -0.017762 -0.008915 1.77720 5.96104 19.98456 0.024959 0.020787 -0.024663 1.69028 1.93109 21.54330 0.023834 -0.018213 -0.001520 5.38243 1.01075 19.98456 0.024959 0.020787 -0.024663 5.29551 6.88138 21.54330 0.023834 -0.018213 -0.001520 2.57652 5.39305 23.59792 -0.000609 0.038105 0.029052 2.42523 3.12410 18.88131 -0.035432 0.006549 -0.029176 6.18175 0.44276 23.59792 -0.000609 0.038105 0.029052 6.03046 8.07440 18.88131 -0.035432 0.006549 -0.029176 0.33990 -0.30905 23.73146 0.019165 -0.068137 0.069584 0.41539 7.86277 18.99197 -0.050487 -0.010317 0.016149 3.94514 4.64124 23.73146 0.019165 -0.068137 0.069584 4.02063 2.91247 18.99197 -0.050487 -0.010317 0.016149 ----------------------------------------------------------------------------------- total drift: 0.005737 0.007642 -0.000317 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5051132687 eV energy without entropy= -504.4888484398 energy(sigma->0) = -504.49698085 d Force = 0.3291822E-02[ 0.296E-02, 0.362E-02] d Energy = 0.3289243E-02 0.258E-05 d Force =-0.3658730E+01[-0.365E+01,-0.366E+01] d Ewald =-0.3658731E+01 0.806E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003289 1 .order -0.003292 -0.003625 -0.002959 (g-gl).g = 0.266E-01 g.g = 0.252E-01 gl.gl = 0.172E-01 g(Force) = 0.252E-01 g(Stress)= 0.000E+00 ortho =-0.536E-03 gamma = 1.54408 trial = 0.14863 opt step = 0.59451 (harmonic = 0.80893) maximal distance =0.01131092 next E = -504.511688 (d E = -0.00986) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1257346E-02 (-0.2898854E+00) number of electron 319.9999970 magnetization augmentation part 24.2845009 magnetization free energy = -0.499296624796E+03 energy without entropy= -0.499281205870E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5228440E-02 (-0.5299928E-02) number of electron 319.9999970 magnetization augmentation part 24.2685908 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8737 0.8737 free energy = -0.499301853237E+03 energy without entropy= -0.499282862674E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.3796139E-02 (-0.4158735E-03) number of electron 319.9999970 magnetization augmentation part 24.3110262 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6238 0.9984 0.2493 free energy = -0.499305649375E+03 energy without entropy= -0.499300057711E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.4710567E-02 (-0.1996040E-03) number of electron 319.9999970 magnetization augmentation part 24.2820945 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9650 1.5028 1.1419 0.2502 free energy = -0.499300938808E+03 energy without entropy= -0.499285113568E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.9506955E-03 (-0.8480808E-03) number of electron 319.9999970 magnetization augmentation part 24.2759360 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8804 1.9582 1.1036 0.2300 0.2300 free energy = -0.499301889504E+03 energy without entropy= -0.499284960079E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.9504130E-03 (-0.4918213E-03) number of electron 319.9999970 magnetization augmentation part 24.2787653 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9550 2.2204 1.0856 1.0123 0.2285 0.2285 free energy = -0.499300939091E+03 energy without entropy= -0.499284067796E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1885807E-04 (-0.1434689E-04) number of electron 319.9999970 magnetization augmentation part 24.2787653 magnetization free energy = -0.499300920233E+03 energy without entropy= -0.499285068815E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5267 2 -41.5267 3 -44.5156 4 -44.5156 5 -99.8880 6 -96.0153 7 -99.8880 8 -96.0146 9 -79.6469 10 -75.7078 11 -79.6469 12 -75.7064 13 -79.8821 14 -75.3191 15 -79.8821 16 -75.3212 17 -79.2335 18 -76.1399 19 -79.2335 20 -76.1395 21 -79.5753 22 -75.9724 23 -79.5753 24 -75.9737 25 -78.4134 26 -77.0201 27 -78.4134 28 -77.0202 29 -78.7386 30 -76.5170 31 -78.7386 32 -76.5171 33 -77.4464 34 -77.4191 35 -77.4465 36 -77.4189 37 -80.5188 38 -80.4958 39 -80.5188 40 -80.4958 41 -80.5131 42 -80.8397 43 -80.5131 44 -80.8397 45 -81.7729 46 -79.8545 47 -81.7729 48 -79.8545 49 -42.3585 50 -39.5307 51 -42.3585 52 -39.5307 53 -42.1314 54 -40.1314 55 -42.1314 56 -40.1315 57 -42.4404 58 -39.7846 59 -42.4404 60 -39.7845 61 -42.5211 62 -39.7457 63 -42.5211 64 -39.7458 65 -41.1497 66 -39.6634 67 -41.1497 68 -39.6633 69 -40.2321 70 -41.1780 71 -40.2321 72 -41.1779 73 -43.2569 74 -44.0263 75 -43.2569 76 -44.0263 77 -43.8459 78 -43.7009 79 -43.8459 80 -43.7009 81 -43.5009 82 -44.9448 83 -43.5009 84 -44.9448 85 -43.5479 86 -43.8532 87 -43.5479 88 -43.8532 89 -45.6152 90 -43.2681 91 -45.6152 92 -43.2681 93 -45.5075 94 -43.0853 95 -45.5075 96 -43.0853 E-fermi : -1.8393 XC(G=0): -4.3379 alpha+bet : -3.1374 Fermi energy: -1.8393393046 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3163 2.00000 2 -28.2997 2.00000 3 -26.4497 2.00000 4 -26.4432 2.00000 5 -25.6064 2.00000 6 -25.5683 2.00000 7 -25.3183 2.00000 8 -25.3179 2.00000 9 -25.2205 2.00000 10 -25.0196 2.00000 11 -24.9100 2.00000 12 -24.8965 2.00000 13 -24.5184 2.00000 14 -24.5136 2.00000 15 -24.4416 2.00000 16 -24.4217 2.00000 17 -24.1762 2.00000 18 -24.1629 2.00000 19 -24.1264 2.00000 20 -24.1013 2.00000 21 -23.9757 2.00000 22 -23.8627 2.00000 23 -23.4709 2.00000 24 -23.4573 2.00000 25 -23.1675 2.00000 26 -23.1535 2.00000 27 -22.1870 2.00000 28 -22.1768 2.00000 29 -21.8575 2.00000 30 -21.8534 2.00000 31 -21.5589 2.00000 32 -21.4697 2.00000 33 -21.2173 2.00000 34 -21.1251 2.00000 35 -20.3410 2.00000 36 -20.3078 2.00000 37 -20.2909 2.00000 38 -20.2492 2.00000 39 -20.1216 2.00000 40 -20.0330 2.00000 41 -14.6371 2.00000 42 -14.3285 2.00000 43 -14.3119 2.00000 44 -14.2288 2.00000 45 -13.6354 2.00000 46 -13.4748 2.00000 47 -13.3066 2.00000 48 -13.2494 2.00000 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1289376 Edisp (eV): -5.20995 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78486.43034 78568.97741-85120.62749 -262.44978 587.59730 102.15105 Hartree 83272.03356 83497.93791-77557.51846 -103.17139 269.56946 79.14856 E(xc) -1469.83341 -1470.63138 -1472.70674 -0.92574 1.64381 0.14732 Local ************************158345.73714 325.60889 -776.64862 -181.62428 n-local -844.14730 -838.14355 -852.04234 -1.75870 2.64793 0.93396 augment 205.81821 212.10937 217.91639 2.54978 -5.32709 0.14682 Kinetic 6050.85047 6127.11092 6230.07637 40.04750 -78.92005 0.18512 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70731 -6.77535 -5.76538 0.02518 0.18500 -0.03688 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0.594E-02 -.505E+02 0.388E+02 -.237E+03 0.554E+02 -.432E+02 0.242E+03 -.498E+01 0.437E+01 -.514E+01 -.896E-03 0.770E-03 -.110E-02 -.328E+02 0.176E+02 -.130E+02 0.390E+02 -.198E+02 0.924E+01 -.629E+01 0.220E+01 0.372E+01 0.296E-03 0.295E-03 0.604E-02 -.505E+02 0.388E+02 -.237E+03 0.554E+02 -.432E+02 0.242E+03 -.498E+01 0.437E+01 -.514E+01 -.895E-03 0.764E-03 -.110E-02 -.328E+02 0.176E+02 -.130E+02 0.390E+02 -.198E+02 0.924E+01 -.629E+01 0.220E+01 0.372E+01 0.297E-03 0.249E-03 0.592E-02 ----------------------------------------------------------------------------------------------- 0.141E+02 0.460E+02 0.862E+02 0.540E-12 0.664E-12 -.680E-12 -.141E+02 -.460E+02 -.879E+02 -.197E-01 0.220E-01 0.176E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09631 -0.10954 15.10610 0.009381 -0.000552 -0.022124 3.50893 4.84075 15.10610 0.009381 -0.000552 -0.022124 6.86999 9.10198 21.21584 -0.022927 0.025904 0.012801 3.26476 4.15168 21.21584 -0.022927 0.025904 0.012801 3.13587 8.11904 18.88184 -0.076705 -0.137431 0.013086 3.86640 1.65898 12.58401 -0.131988 0.012356 -0.022164 6.74110 3.16875 18.88184 -0.076705 -0.137431 0.013086 0.26116 6.60927 12.58401 -0.131988 0.012356 -0.022164 0.77321 2.35614 18.70978 -0.020609 0.052807 -0.020688 6.42820 7.64225 12.39256 0.036763 -0.048203 -0.012264 4.37844 7.30643 18.70978 -0.020609 0.052807 -0.020688 2.82296 2.69195 12.39256 0.036763 -0.048203 -0.012264 3.18973 8.74746 20.29911 0.028144 0.012805 -0.041532 3.85845 0.60911 11.59636 0.003027 -0.011187 -0.002728 6.79496 3.79716 20.29911 0.028144 0.012805 -0.041532 0.25321 5.55941 11.59636 0.003027 -0.011187 -0.002728 3.04084 9.18258 17.90945 0.022491 0.040939 -0.039456 3.62467 1.02152 13.99879 -0.000765 -0.018432 -0.003555 6.64607 4.23229 17.90945 0.022491 0.040939 -0.039456 0.01944 5.97182 13.99879 -0.000765 -0.018432 -0.003555 1.96715 7.18878 18.87666 0.070256 0.060445 0.000991 5.21254 2.34022 12.69398 0.059479 0.021683 -0.005301 5.57239 2.23849 18.87666 0.070256 0.060445 0.000991 1.60730 7.29051 12.69398 0.059479 0.021683 -0.005301 1.35400 0.77283 16.34988 -0.030884 -0.010663 0.007798 5.40282 8.94118 14.32405 -0.040978 -0.025965 -0.026898 4.95924 5.72312 16.34988 -0.030884 -0.010663 0.007798 1.79758 3.99089 14.32405 -0.040978 -0.025965 -0.026898 2.17038 4.92209 16.90139 -0.024484 0.025819 -0.032773 4.84360 4.79707 13.64590 -0.036935 0.000990 0.055993 5.77561 -0.02820 16.90139 -0.024484 0.025819 -0.032773 1.23837 9.74736 13.64590 -0.036935 0.000990 0.055993 0.54169 7.83480 15.78658 -0.015787 0.045194 0.042304 6.62355 1.93038 14.73982 0.069680 -0.011682 0.064756 4.14693 2.88450 15.78658 -0.015787 0.045194 0.042304 3.01832 6.88067 14.73982 0.069680 -0.011682 0.064756 1.12958 0.60053 20.57117 0.062071 0.027479 -0.063437 1.26210 7.91653 21.90968 -0.000656 -0.008003 -0.013541 4.73482 5.55082 20.57117 0.062071 0.027479 -0.063437 4.86733 2.96624 21.90968 -0.000656 -0.008003 -0.013541 1.62673 5.37883 20.79058 0.052780 0.009758 -0.014612 1.97003 2.71695 22.09764 0.019208 0.040738 0.015325 5.23197 0.42853 20.79058 0.052780 0.009758 -0.014612 5.57527 7.66725 22.09764 0.019208 0.040738 0.015325 3.38606 5.13835 23.11431 -0.003433 -0.006392 -0.020612 3.20227 3.19865 19.47954 0.061874 -0.057910 -0.126474 6.99129 0.18806 23.11431 -0.003433 -0.006392 -0.020612 6.80750 8.14895 19.47954 0.061874 -0.057910 -0.126474 1.07819 1.41363 17.03083 0.000247 0.004763 0.029790 5.72749 8.42052 13.48916 -0.015742 0.007411 0.032716 4.68343 6.36393 17.03083 0.000247 0.004763 0.029790 2.12225 3.47022 13.48916 -0.015742 0.007411 0.032716 1.98154 0.16815 16.79628 -0.005539 0.018847 0.006741 4.72565 9.63322 14.04543 -0.013609 -0.019209 0.015456 5.58677 5.11845 16.79628 -0.005539 0.018847 0.006741 1.12042 4.68293 14.04543 -0.013609 -0.019209 0.015456 1.40659 4.48975 16.46816 0.018217 -0.006306 -0.001082 5.72530 5.25254 13.75336 0.036979 0.011394 -0.001782 5.01182 9.44005 16.46816 0.018217 -0.006306 -0.001082 2.12006 0.30225 13.75336 0.036979 0.011394 -0.001782 1.86667 5.83489 17.07394 -0.043201 0.006751 -0.016533 4.98597 3.99235 13.07726 -0.001847 -0.016423 -0.006271 5.47190 0.88459 17.07394 -0.043201 0.006751 -0.016533 1.38074 8.94265 13.07726 -0.001847 -0.016423 -0.006271 1.49322 7.76463 15.52962 0.062019 -0.006647 0.026025 6.07316 2.03626 13.85159 -0.030728 0.017207 -0.045803 5.09845 2.81434 15.52962 0.062019 -0.006647 0.026025 2.46793 6.98656 13.85159 -0.030728 0.017207 -0.045803 0.15878 7.12000 15.16536 0.002454 -0.011114 -0.029851 0.22896 2.45702 14.58587 -0.009108 -0.010630 -0.005380 3.76402 2.16970 15.16536 0.002454 -0.011114 -0.029851 3.83419 7.40732 14.58587 -0.009108 -0.010630 -0.005380 0.94379 1.20494 19.76690 0.019291 -0.063140 0.074364 1.16111 6.96589 21.64463 -0.002404 0.048580 0.115925 4.54902 6.15524 19.76690 0.019291 -0.063140 0.074364 4.76635 2.01559 21.64463 -0.002404 0.048580 0.115925 1.94363 0.07245 20.32929 -0.039205 0.048080 0.043340 2.07191 8.19001 21.37963 -0.012358 -0.020549 0.013748 5.54886 5.02274 20.32929 -0.039205 0.048080 0.043340 5.67714 3.23972 21.37963 -0.012358 -0.020549 0.013748 0.83084 4.79619 20.56286 0.027467 0.012221 -0.019674 1.14754 3.01617 22.51927 -0.031466 -0.019240 -0.007035 4.43607 -0.15411 20.56286 0.027467 0.012221 -0.019674 4.75277 7.96647 22.51927 -0.031466 -0.019240 -0.007035 1.78568 5.96389 19.98383 0.004023 0.016274 -0.032795 1.69123 1.93241 21.53973 0.003919 -0.049426 -0.011039 5.39092 1.01360 19.98383 0.004023 0.016274 -0.032795 5.29647 6.88271 21.53973 0.003919 -0.049426 -0.011039 2.58132 5.39909 23.59573 0.014555 0.028894 0.028916 2.42273 3.12853 18.88334 -0.011593 0.001479 -0.012474 6.18656 0.44880 23.59573 0.014555 0.028894 0.028916 6.02797 8.07883 18.88334 -0.011593 0.001479 -0.012474 0.33779 -0.31836 23.73325 -0.019799 -0.033599 0.034843 0.41292 7.86216 18.99015 -0.041577 -0.006116 0.022962 3.94302 4.63193 23.73325 -0.019799 -0.033599 0.034843 4.01815 2.91186 18.99015 -0.041577 -0.006116 0.022962 ----------------------------------------------------------------------------------- total drift: 0.013647 0.007540 -0.007567 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5108743782 eV energy without entropy= -504.4950229604 energy(sigma->0) = -504.50294867 d Force = 0.5763720E-02[ 0.265E-02, 0.888E-02] d Energy = 0.5761110E-02 0.261E-05 d Force =-0.1092058E+02[-0.109E+02,-0.110E+02] d Ewald =-0.1092058E+02-0.593E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1407266E-02 (-0.5263584E-01) number of electron 319.9999970 magnetization augmentation part 24.2819442 magnetization free energy = -0.499299531825E+03 energy without entropy= -0.499283744521E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.9472068E-03 (-0.9709343E-03) number of electron 319.9999970 magnetization augmentation part 24.2757123 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8920 0.8920 free energy = -0.499300479032E+03 energy without entropy= -0.499283174915E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.7293719E-03 (-0.5846019E-04) number of electron 319.9999970 magnetization augmentation part 24.2954222 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6108 1.0021 0.2194 free energy = -0.499301208403E+03 energy without entropy= -0.499289736293E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.8825849E-03 (-0.3366511E-04) number of electron 319.9999970 magnetization augmentation part 24.2802123 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0504 1.8506 1.0924 0.2081 free energy = -0.499300325819E+03 energy without entropy= -0.499284092751E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3857887E-05 (-0.2077289E-04) number of electron 319.9999970 magnetization augmentation part 24.2802123 magnetization free energy = -0.499300329676E+03 energy without entropy= -0.499284273563E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5286 2 -41.5286 3 -44.5091 4 -44.5091 5 -99.8927 6 -96.0137 7 -99.8927 8 -96.0146 9 -79.6499 10 -75.7040 11 -79.6499 12 -75.7020 13 -79.8868 14 -75.3182 15 -79.8868 16 -75.3210 17 -79.2484 18 -76.1410 19 -79.2484 20 -76.1411 21 -79.5707 22 -75.9662 23 -79.5707 24 -75.9680 25 -78.4164 26 -77.0196 27 -78.4164 28 -77.0195 29 -78.7439 30 -76.5146 31 -78.7439 32 -76.5148 33 -77.4516 34 -77.4200 35 -77.4515 36 -77.4201 37 -80.5149 38 -80.4981 39 -80.5149 40 -80.4981 41 -80.5115 42 -80.8419 43 -80.5115 44 -80.8419 45 -81.7670 46 -79.8584 47 -81.7670 48 -79.8584 49 -42.3679 50 -39.5266 51 -42.3679 52 -39.5263 53 -42.1310 54 -40.1265 55 -42.1310 56 -40.1265 57 -42.4430 58 -39.7797 59 -42.4430 60 -39.7796 61 -42.5258 62 -39.7417 63 -42.5258 64 -39.7421 65 -41.1563 66 -39.6675 67 -41.1563 68 -39.6678 69 -40.2341 70 -41.1739 71 -40.2341 72 -41.1740 73 -43.2565 74 -44.0280 75 -43.2565 76 -44.0280 77 -43.8385 78 -43.6977 79 -43.8385 80 -43.6977 81 -43.5029 82 -44.9478 83 -43.5029 84 -44.9478 85 -43.5409 86 -43.8558 87 -43.5409 88 -43.8558 89 -45.6086 90 -43.2685 91 -45.6086 92 -43.2685 93 -45.4957 94 -43.0879 95 -45.4957 96 -43.0879 E-fermi : -1.8379 XC(G=0): -4.3380 alpha+bet : -3.1374 Fermi energy: -1.8379141059 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3188 2.00000 2 -28.3022 2.00000 3 -26.4402 2.00000 4 -26.4337 2.00000 5 -25.6088 2.00000 6 -25.5711 2.00000 7 -25.3188 2.00000 8 -25.3177 2.00000 9 -25.2180 2.00000 10 -25.0161 2.00000 11 -24.9091 2.00000 12 -24.8944 2.00000 13 -24.5227 2.00000 14 -24.5167 2.00000 15 -24.4408 2.00000 16 -24.4209 2.00000 17 -24.1903 2.00000 18 -24.1734 2.00000 19 -24.1223 2.00000 20 -24.0957 2.00000 21 -23.9780 2.00000 22 -23.8620 2.00000 23 -23.4754 2.00000 24 -23.4617 2.00000 25 -23.1705 2.00000 26 -23.1567 2.00000 27 -22.1907 2.00000 28 -22.1807 2.00000 29 -21.8593 2.00000 30 -21.8553 2.00000 31 -21.5558 2.00000 32 -21.4666 2.00000 33 -21.2135 2.00000 34 -21.1216 2.00000 35 -20.3417 2.00000 36 -20.3106 2.00000 37 -20.2869 2.00000 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2.00000 89 -8.5310 2.00000 90 -8.3889 2.00000 91 -8.3475 2.00000 92 -8.3053 2.00000 93 -8.2515 2.00000 94 -8.1959 2.00000 95 -8.1520 2.00000 96 -8.1490 2.00000 97 -8.0429 2.00000 98 -8.0190 2.00000 99 -7.9258 2.00000 100 -7.8334 2.00000 101 -7.7971 2.00000 102 -7.7373 2.00000 103 -7.7191 2.00000 104 -7.6806 2.00000 105 -7.6642 2.00000 106 -7.6574 2.00000 107 -7.6052 2.00000 108 -7.5537 2.00000 109 -7.5536 2.00000 110 -7.5476 2.00000 111 -7.5138 2.00000 112 -7.4919 2.00000 113 -7.4662 2.00000 114 -7.2699 2.00000 115 -7.0939 2.00000 116 -6.9620 2.00000 117 -6.8104 2.00000 118 -6.7958 2.00000 119 -6.7085 2.00000 120 -6.6850 2.00000 121 -6.6542 2.00000 122 -6.6333 2.00000 123 -6.4978 2.00000 124 -6.4068 2.00000 125 -6.2757 2.00000 126 -6.1281 2.00000 127 -6.0201 2.00000 128 -6.0159 2.00000 129 -5.9506 2.00000 130 -5.9415 2.00000 131 -5.9049 2.00000 132 -5.8280 2.00000 133 -5.5485 2.00000 134 -5.4789 2.00000 135 -5.2834 2.00000 136 -5.2623 2.00000 137 -4.9829 2.00000 138 -4.9305 2.00000 139 -4.8740 2.00000 140 -4.7143 2.00000 141 -4.5571 2.00000 142 -4.4279 2.00000 143 -4.4019 2.00000 144 -4.3114 2.00000 145 -4.2142 2.00000 146 -4.1651 2.00000 147 -3.9361 2.00000 148 -3.8947 2.00000 149 -3.7735 2.00000 150 -3.7728 2.00000 151 -3.6777 2.00000 152 -3.6762 2.00000 153 -3.4513 2.00000 154 -3.3933 2.00000 155 -2.4818 2.00000 156 -2.3919 2.00000 157 -2.1994 2.00000 158 -2.1130 2.00000 159 -1.9143 1.96934 160 -1.8819 1.78694 161 -1.8344 0.91982 162 -0.7334 0.00000 163 -0.0253 0.00000 164 0.0217 0.00000 165 0.6762 0.00000 166 0.9664 0.00000 167 1.3885 0.00000 168 1.5730 0.00000 169 1.7140 0.00000 170 1.7642 0.00000 171 2.0440 0.00000 172 2.1184 0.00000 173 2.4243 0.00000 174 2.4542 0.00000 175 2.6399 0.00000 176 2.7325 0.00000 177 2.7366 0.00000 178 2.8138 0.00000 179 2.9355 0.00000 180 3.0535 0.00000 181 3.0587 0.00000 182 3.1254 0.00000 183 3.1409 0.00000 184 3.3126 0.00000 185 3.3235 0.00000 186 3.4381 0.00000 187 3.5188 0.00000 188 3.6286 0.00000 189 3.6417 0.00000 190 3.7746 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-0.030693 3.50850 4.84008 15.10679 0.011481 0.004475 -0.030693 6.86985 9.10014 21.21477 -0.016223 0.046619 0.034122 3.26462 4.14985 21.21477 -0.016223 0.046619 0.034122 3.13611 8.12007 18.88185 -0.102329 -0.225574 0.058648 3.86631 1.65845 12.58364 -0.120612 0.036718 0.005711 6.74134 3.16978 18.88185 -0.102329 -0.225574 0.058648 0.26107 6.60875 12.58364 -0.120612 0.036718 0.005711 0.77344 2.35582 18.71057 -0.038766 0.084433 -0.021421 6.42833 7.64195 12.39266 0.030587 -0.048882 -0.017121 4.37868 7.30611 18.71057 -0.038766 0.084433 -0.021421 2.82310 2.69166 12.39266 0.030587 -0.048882 -0.017121 3.18916 8.74913 20.29937 0.040322 0.011174 -0.058324 3.85853 0.60880 11.59647 0.001266 -0.031067 -0.023307 6.79440 3.79883 20.29937 0.040322 0.011174 -0.058324 0.25329 5.55909 11.59647 0.001266 -0.031067 -0.023307 3.03837 9.18114 17.90882 0.038135 0.085809 -0.073371 3.62499 1.02128 13.99891 -0.004815 -0.020861 -0.004150 6.64361 4.23085 17.90882 0.038135 0.085809 -0.073371 0.01976 5.97157 13.99891 -0.004815 -0.020861 -0.004150 1.96715 7.18887 18.87753 0.088399 0.071700 0.004916 5.21244 2.33994 12.69403 0.055357 0.021451 -0.010955 5.57239 2.23858 18.87753 0.088399 0.071700 0.004916 1.60720 7.29023 12.69403 0.055357 0.021451 -0.010955 1.35317 0.77402 16.35066 -0.013940 -0.042640 -0.005688 5.40294 8.94070 14.32421 -0.052453 -0.025184 -0.038264 4.95840 5.72431 16.35066 -0.013940 -0.042640 -0.005688 1.79770 3.99040 14.32421 -0.052453 -0.025184 -0.038264 2.16848 4.92263 16.90096 -0.029623 0.016163 -0.036181 4.84344 4.79647 13.64606 -0.028276 0.008362 0.063933 5.77372 -0.02767 16.90096 -0.029623 0.016163 -0.036181 1.23821 9.74676 13.64606 -0.028276 0.008362 0.063933 0.54173 7.83478 15.78685 -0.016893 0.043511 0.046654 6.62336 1.92990 14.73951 0.090217 0.000239 0.080017 4.14697 2.88448 15.78685 -0.016893 0.043511 0.046654 3.01813 6.88020 14.73951 0.090217 0.000239 0.080017 1.12962 0.60069 20.57249 0.069856 0.021038 -0.074249 1.26221 7.91744 21.90884 0.016582 -0.018334 -0.017558 4.73485 5.55098 20.57249 0.069856 0.021038 -0.074249 4.86745 2.96714 21.90884 0.016582 -0.018334 -0.017558 1.62929 5.37913 20.78967 0.048598 0.008102 -0.003409 1.96968 2.71725 22.09632 0.031957 0.050938 0.022554 5.23452 0.42884 20.78967 0.048598 0.008102 -0.003409 5.57491 7.66754 22.09632 0.031957 0.050938 0.022554 3.38826 5.13845 23.11475 0.009366 -0.023647 -0.009346 3.20234 3.20054 19.47946 0.050227 -0.070230 -0.154199 6.99349 0.18815 23.11475 0.009366 -0.023647 -0.009346 6.80758 8.15083 19.47946 0.050227 -0.070230 -0.154199 1.07762 1.41423 17.03156 -0.004059 0.017037 0.047956 5.72655 8.41981 13.48867 -0.013007 0.011845 0.041451 4.68286 6.36453 17.03156 -0.004059 0.017037 0.047956 2.12132 3.46951 13.48867 -0.013007 0.011845 0.041451 1.98093 0.16811 16.79612 -0.021783 0.038596 -0.000604 4.72483 9.63251 14.04607 -0.004381 -0.022796 0.017923 5.58616 5.11841 16.79612 -0.021783 0.038596 -0.000604 1.11959 4.68221 14.04607 -0.004381 -0.022796 0.017923 1.40530 4.48874 16.46778 0.026553 -0.002177 0.000665 5.72541 5.25209 13.75328 0.026852 0.006762 -0.002416 5.01053 9.43904 16.46778 0.026553 -0.002177 0.000665 2.12017 0.30179 13.75328 0.026852 0.006762 -0.002416 1.86397 5.83556 17.07078 -0.043882 0.012032 -0.014613 4.98601 3.99084 13.07873 -0.001758 -0.017409 -0.010483 5.46920 0.88527 17.07078 -0.043882 0.012032 -0.014613 1.38078 8.94114 13.07873 -0.001758 -0.017409 -0.010483 1.49351 7.76512 15.53108 0.065048 -0.007035 0.022892 6.07293 2.03706 13.85223 -0.036530 0.012773 -0.058814 5.09875 2.81483 15.53108 0.065048 -0.007035 0.022892 2.46769 6.98735 13.85223 -0.036530 0.012773 -0.058814 0.15990 7.11965 15.16522 -0.000417 -0.011633 -0.032705 0.22907 2.45695 14.58612 -0.022100 -0.020802 -0.003624 3.76513 2.16936 15.16522 -0.000417 -0.011633 -0.032705 3.83431 7.40724 14.58612 -0.022100 -0.020802 -0.003624 0.94342 1.20354 19.76713 0.021864 -0.064859 0.081600 1.16256 6.96622 21.64519 -0.005692 0.049182 0.116037 4.54865 6.15384 19.76713 0.021864 -0.064859 0.081600 4.76780 2.01593 21.64519 -0.005692 0.049182 0.116037 1.94386 0.07182 20.33119 -0.049208 0.056865 0.044420 2.07277 8.19002 21.37861 -0.024838 -0.017605 0.021722 5.54910 5.02212 20.33119 -0.049208 0.056865 0.044420 5.67801 3.23973 21.37861 -0.024838 -0.017605 0.021722 0.83238 4.79740 20.56330 0.032134 0.020044 -0.025922 1.14735 3.01626 22.51813 -0.036328 -0.018957 -0.004595 4.43762 -0.15289 20.56330 0.032134 0.020044 -0.025922 4.75258 7.96656 22.51813 -0.036328 -0.018957 -0.004595 1.78929 5.96511 19.98352 -0.005232 0.014137 -0.036028 1.69164 1.93298 21.53821 -0.004391 -0.062769 -0.014620 5.39453 1.01481 19.98352 -0.005232 0.014137 -0.036028 5.29688 6.88327 21.53821 -0.004391 -0.062769 -0.014620 2.58337 5.40166 23.59480 0.018478 0.025489 0.030522 2.42167 3.13042 18.88420 -0.001213 -0.000746 -0.005425 6.18860 0.45137 23.59480 0.018478 0.025489 0.030522 6.02690 8.08071 18.88420 -0.001213 -0.000746 -0.005425 0.33689 -0.32233 23.73401 -0.036377 -0.018054 0.020269 0.41186 7.86190 18.98938 -0.038154 -0.004234 0.026073 3.94212 4.62797 23.73401 -0.036377 -0.018054 0.020269 4.01710 2.91161 18.98938 -0.038154 -0.004234 0.026073 ----------------------------------------------------------------------------------- total drift: 0.010497 0.003496 -0.004980 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5114423344 eV energy without entropy= -504.4953862208 energy(sigma->0) = -504.50341428 d Force = 0.5656080E-03[ 0.236E-05, 0.113E-02] d Energy = 0.5679562E-03-0.235E-05 d Force =-0.4624946E+01[-0.462E+01,-0.463E+01] d Ewald =-0.4624947E+01 0.466E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2226805E-02 (-0.9437355E-01) number of electron 319.9999973 magnetization augmentation part 24.2817077 magnetization free energy = -0.499302552623E+03 energy without entropy= -0.499286634695E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.2077303E-02 (-0.2356467E-02) number of electron 319.9999973 magnetization augmentation part 24.2792171 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8926 0.8926 free energy = -0.499304629926E+03 energy without entropy= -0.499288261499E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.1923006E-02 (-0.4071812E-02) number of electron 319.9999973 magnetization augmentation part 24.2821842 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7782 1.2774 0.2790 free energy = -0.499306552932E+03 energy without entropy= -0.499291486480E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.2039685E-02 (-0.5732419E-03) number of electron 319.9999973 magnetization augmentation part 24.2910737 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6531 1.3419 0.3086 0.3086 free energy = -0.499304513248E+03 energy without entropy= -0.499291437647E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3264697E-03 (-0.3244754E-04) number of electron 319.9999973 magnetization augmentation part 24.2779506 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8712 2.0505 0.9576 0.2875 0.1892 free energy = -0.499304186778E+03 energy without entropy= -0.499287283035E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3876001E-05 (-0.8108783E-04) number of electron 319.9999973 magnetization augmentation part 24.2779506 magnetization free energy = -0.499304182902E+03 energy without entropy= -0.499287476367E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5239 2 -41.5238 3 -44.5085 4 -44.5085 5 -99.8885 6 -96.0101 7 -99.8885 8 -96.0142 9 -79.6488 10 -75.7183 11 -79.6487 12 -75.7123 13 -79.8830 14 -75.3135 15 -79.8830 16 -75.3213 17 -79.2245 18 -76.1399 19 -79.2245 20 -76.1406 21 -79.5852 22 -75.9512 23 -79.5853 24 -75.9571 25 -78.4083 26 -77.0187 27 -78.4083 28 -77.0184 29 -78.7420 30 -76.5056 31 -78.7420 32 -76.5064 33 -77.4505 34 -77.4103 35 -77.4507 36 -77.4102 37 -80.5241 38 -80.5076 39 -80.5241 40 -80.5076 41 -80.5118 42 -80.8447 43 -80.5118 44 -80.8447 45 -81.7638 46 -79.8684 47 -81.7638 48 -79.8684 49 -42.3601 50 -39.5334 51 -42.3600 52 -39.5330 53 -42.1225 54 -40.1249 55 -42.1224 56 -40.1250 57 -42.4446 58 -39.7659 59 -42.4446 60 -39.7658 61 -42.5264 62 -39.7243 63 -42.5264 64 -39.7250 65 -41.1455 66 -39.6467 67 -41.1456 68 -39.6469 69 -40.2229 70 -41.1722 71 -40.2229 72 -41.1720 73 -43.2815 74 -44.0486 75 -43.2815 76 -44.0486 77 -43.8520 78 -43.7038 79 -43.8520 80 -43.7039 81 -43.5038 82 -44.9496 83 -43.5038 84 -44.9496 85 -43.5367 86 -43.8479 87 -43.5367 88 -43.8479 89 -45.6018 90 -43.2759 91 -45.6018 92 -43.2759 93 -45.4862 94 -43.1189 95 -45.4862 96 -43.1190 E-fermi : -1.8383 XC(G=0): -4.3332 alpha+bet : -3.1374 Fermi energy: -1.8382719668 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3177 2.00000 2 -28.3010 2.00000 3 -26.4325 2.00000 4 -26.4258 2.00000 5 -25.6120 2.00000 6 -25.5736 2.00000 7 -25.3277 2.00000 8 -25.3239 2.00000 9 -25.2237 2.00000 10 -25.0290 2.00000 11 -24.9147 2.00000 12 -24.9037 2.00000 13 -24.5339 2.00000 14 -24.5285 2.00000 15 -24.4383 2.00000 16 -24.4181 2.00000 17 -24.1722 2.00000 18 -24.1623 2.00000 19 -24.1350 2.00000 20 -24.1108 2.00000 21 -23.9771 2.00000 22 -23.8657 2.00000 23 -23.4748 2.00000 24 -23.4616 2.00000 25 -23.1619 2.00000 26 -23.1477 2.00000 27 -22.1817 2.00000 28 -22.1715 2.00000 29 -21.8491 2.00000 30 -21.8453 2.00000 31 -21.5564 2.00000 32 -21.4660 2.00000 33 -21.2003 2.00000 34 -21.1086 2.00000 35 -20.3461 2.00000 36 -20.3093 2.00000 37 -20.2821 2.00000 38 -20.2444 2.00000 39 -20.1165 2.00000 40 -20.0266 2.00000 41 -14.6434 2.00000 42 -14.3144 2.00000 43 -14.2971 2.00000 44 -14.2306 2.00000 45 -13.6452 2.00000 46 -13.4832 2.00000 47 -13.3117 2.00000 48 -13.2560 2.00000 49 -13.1523 2.00000 50 -12.8099 2.00000 51 -12.7708 2.00000 52 -12.6765 2.00000 53 -12.5372 2.00000 54 -12.5226 2.00000 55 -11.8520 2.00000 56 -11.7285 2.00000 57 -11.6059 2.00000 58 -11.4875 2.00000 59 -11.3960 2.00000 60 -11.3409 2.00000 61 -11.2910 2.00000 62 -11.2811 2.00000 63 -11.1891 2.00000 64 -11.0011 2.00000 65 -10.8413 2.00000 66 -10.8268 2.00000 67 -10.6258 2.00000 68 -10.6057 2.00000 69 -10.4785 2.00000 70 -10.3655 2.00000 71 -10.1941 2.00000 72 -10.0703 2.00000 73 -10.0104 2.00000 74 -9.9708 2.00000 75 -9.9292 2.00000 76 -9.8848 2.00000 77 -9.8755 2.00000 78 -9.7315 2.00000 79 -9.6362 2.00000 80 -9.6150 2.00000 81 -9.5892 2.00000 82 -9.4520 2.00000 83 -9.4313 2.00000 84 -9.3596 2.00000 85 -9.1395 2.00000 86 -8.7020 2.00000 87 -8.6425 2.00000 88 -8.5365 2.00000 89 -8.5298 2.00000 90 -8.3861 2.00000 91 -8.3470 2.00000 92 -8.3033 2.00000 93 -8.2504 2.00000 94 -8.1969 2.00000 95 -8.1509 2.00000 96 -8.1478 2.00000 97 -8.0419 2.00000 98 -8.0216 2.00000 99 -7.9231 2.00000 100 -7.8337 2.00000 101 -7.7980 2.00000 102 -7.7375 2.00000 103 -7.7161 2.00000 104 -7.6849 2.00000 105 -7.6601 2.00000 106 -7.6580 2.00000 107 -7.6093 2.00000 108 -7.5564 2.00000 109 -7.5555 2.00000 110 -7.5487 2.00000 111 -7.5143 2.00000 112 -7.4938 2.00000 113 -7.4666 2.00000 114 -7.2673 2.00000 115 -7.0925 2.00000 116 -6.9604 2.00000 117 -6.8147 2.00000 118 -6.7935 2.00000 119 -6.7092 2.00000 120 -6.6812 2.00000 121 -6.6507 2.00000 122 -6.6400 2.00000 123 -6.4927 2.00000 124 -6.4049 2.00000 125 -6.2716 2.00000 126 -6.1292 2.00000 127 -6.0204 2.00000 128 -6.0153 2.00000 129 -5.9397 2.00000 130 -5.9316 2.00000 131 -5.8998 2.00000 132 -5.8241 2.00000 133 -5.5437 2.00000 134 -5.4749 2.00000 135 -5.2770 2.00000 136 -5.2570 2.00000 137 -4.9813 2.00000 138 -4.9267 2.00000 139 -4.8684 2.00000 140 -4.7086 2.00000 141 -4.5529 2.00000 142 -4.4245 2.00000 143 -4.3992 2.00000 144 -4.3070 2.00000 145 -4.2096 2.00000 146 -4.1641 2.00000 147 -3.9329 2.00000 148 -3.8918 2.00000 149 -3.7760 2.00000 150 -3.7695 2.00000 151 -3.6762 2.00000 152 -3.6728 2.00000 153 -3.4442 2.00000 154 -3.3881 2.00000 155 -2.4816 2.00000 156 -2.3931 2.00000 157 -2.1993 2.00000 158 -2.1135 2.00000 159 -1.9136 1.96691 160 -1.8813 1.77614 161 -1.8375 0.98336 162 -0.7345 0.00000 163 -0.0254 0.00000 164 0.0154 0.00000 165 0.6697 0.00000 166 0.9679 0.00000 167 1.3872 0.00000 168 1.5710 0.00000 169 1.7129 0.00000 170 1.7626 0.00000 171 2.0451 0.00000 172 2.1211 0.00000 173 2.4234 0.00000 174 2.4581 0.00000 175 2.6428 0.00000 176 2.7326 0.00000 177 2.7406 0.00000 178 2.8148 0.00000 179 2.9432 0.00000 180 3.0553 0.00000 181 3.0577 0.00000 182 3.1346 0.00000 183 3.1449 0.00000 184 3.3147 0.00000 185 3.3255 0.00000 186 3.4421 0.00000 187 3.5172 0.00000 188 3.6267 0.00000 189 3.6449 0.00000 190 3.7778 0.00000 191 3.7808 0.00000 192 3.9638 0.00000 193 3.9792 0.00000 194 4.1612 0.00000 195 4.1983 0.00000 196 4.2199 0.00000 197 4.2461 0.00000 198 4.3596 0.00000 199 4.4630 0.00000 200 4.4831 0.00000 201 4.5742 0.00000 202 4.7339 0.00000 203 4.9089 0.00000 204 4.9529 0.00000 205 4.9856 0.00000 206 5.0176 0.00000 207 5.1106 0.00000 208 5.1758 0.00000 209 5.2868 0.00000 210 5.3050 0.00000 211 5.3567 0.00000 212 5.4095 0.00000 213 5.4640 0.00000 214 5.5324 0.00000 215 5.5629 0.00000 216 5.6302 0.00000 217 5.6850 0.00000 218 5.7023 0.00000 219 5.7324 0.00000 220 5.8035 0.00000 221 5.8254 0.00000 222 5.8466 0.00000 223 5.9466 0.00000 224 6.0057 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3114 2.00000 2 -28.3030 2.00000 3 -26.4307 2.00000 4 -26.4273 2.00000 5 -25.6028 2.00000 6 -25.5835 2.00000 7 -25.3329 2.00000 8 -25.3300 2.00000 9 -25.1765 2.00000 10 -25.0766 2.00000 11 -24.9263 2.00000 12 -24.9197 2.00000 13 -24.5724 2.00000 14 -24.5655 2.00000 15 -24.4328 2.00000 16 -24.4222 2.00000 17 -24.2092 2.00000 18 -24.2017 2.00000 19 -24.0516 2.00000 20 -24.0331 2.00000 21 -23.9299 2.00000 22 -23.8635 2.00000 23 -23.4748 2.00000 24 -23.4681 2.00000 25 -23.1572 2.00000 26 -23.1499 2.00000 27 -22.1771 2.00000 28 -22.1716 2.00000 29 -21.8697 2.00000 30 -21.8664 2.00000 31 -21.5169 2.00000 32 -21.4700 2.00000 33 -21.1745 2.00000 34 -21.1318 2.00000 35 -20.3276 2.00000 36 -20.3077 2.00000 37 -20.2905 2.00000 38 -20.2727 2.00000 39 -20.0866 2.00000 40 -20.0420 2.00000 41 -14.6214 2.00000 42 -14.4448 2.00000 43 -14.3080 2.00000 44 -14.3012 2.00000 45 -13.6375 2.00000 46 -13.5422 2.00000 47 -13.3033 2.00000 48 -13.2553 2.00000 49 -12.9993 2.00000 50 -12.9944 2.00000 51 -12.8981 2.00000 52 -12.7484 2.00000 53 -12.4692 2.00000 54 -12.3580 2.00000 55 -11.8247 2.00000 56 -11.8010 2.00000 57 -11.5044 2.00000 58 -11.4587 2.00000 59 -11.3208 2.00000 60 -11.3081 2.00000 61 -11.1997 2.00000 62 -11.1982 2.00000 63 -11.0922 2.00000 64 -10.9757 2.00000 65 -10.8235 2.00000 66 -10.7244 2.00000 67 -10.7104 2.00000 68 -10.6390 2.00000 69 -10.5154 2.00000 70 -10.4443 2.00000 71 -10.1520 2.00000 72 -10.0377 2.00000 73 -9.9684 2.00000 74 -9.9647 2.00000 75 -9.9532 2.00000 76 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----------------------------------------------------------------------------------- total drift: 0.003771 0.010626 -0.002010 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5164616394 eV energy without entropy= -504.4997551047 energy(sigma->0) = -504.50810837 d Force = 0.4960041E-02[ 0.326E-02, 0.666E-02] d Energy = 0.5019305E-02-0.593E-04 d Force =-0.9047548E+01[-0.904E+01,-0.905E+01] d Ewald =-0.9047543E+01-0.504E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005019 1 .order -0.004960 -0.006657 -0.003263 (g-gl).g = 0.255E-01 g.g = 0.285E-01 gl.gl = 0.252E-01 g(Force) = 0.285E-01 g(Stress)= 0.000E+00 ortho = 0.124E-04 gamma = 1.00969 trial = 0.23373 opt step = 0.45839 (harmonic = 0.45839) maximal distance =0.00868983 next E = -504.517970 (d E = -0.00653) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1084154E-02 (-0.8715891E-01) number of electron 319.9999976 magnetization augmentation part 24.2834821 magnetization free energy = -0.499303102625E+03 energy without entropy= -0.499287467340E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1808630E-02 (-0.1900582E-02) number of electron 319.9999976 magnetization augmentation part 24.2757705 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9914 0.9914 free energy = -0.499304911255E+03 energy without entropy= -0.499287417698E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1962618E-02 (-0.1703767E-02) number of electron 319.9999976 magnetization augmentation part 24.2988879 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7737 1.2721 0.2754 free energy = -0.499306873873E+03 energy without entropy= -0.499296432161E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.2079238E-02 (-0.1444700E-03) number of electron 319.9999976 magnetization augmentation part 24.2789701 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6580 1.3553 0.3093 0.3093 free energy = -0.499304794635E+03 energy without entropy= -0.499288082157E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1138910E-03 (-0.4818793E-03) number of electron 319.9999976 magnetization augmentation part 24.2862575 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8925 2.1257 0.9757 0.2747 0.1938 free energy = -0.499304680744E+03 energy without entropy= -0.499289800222E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.7098342E-04 (-0.1579475E-04) number of electron 319.9999976 magnetization augmentation part 24.2862575 magnetization free energy = -0.499304609760E+03 energy without entropy= -0.499288187095E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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0.40845 7.86118 18.98807 0.056602 -0.037968 -0.057340 3.93913 4.61791 23.73632 -0.067154 0.014647 -0.013207 4.01369 2.91088 18.98807 0.056602 -0.037968 -0.057340 ----------------------------------------------------------------------------------- total drift: 0.009777 0.032812 -0.019531 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5180083538 eV energy without entropy= -504.5015856882 energy(sigma->0) = -504.50979702 d Force = 0.1598275E-02[ 0.607E-04, 0.314E-02] d Energy = 0.1546714E-02 0.516E-04 d Force =-0.8682526E+01[-0.868E+01,-0.869E+01] d Ewald =-0.8682520E+01-0.624E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2192555E-02 (-0.6474308E-01) number of electron 319.9999977 magnetization augmentation part 24.2838176 magnetization free energy = -0.499306873299E+03 energy without entropy= -0.499290746823E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1336315E-02 (-0.1557085E-02) number of electron 319.9999977 magnetization augmentation part 24.2857515 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7887 0.7887 free energy = -0.499308209614E+03 energy without entropy= -0.499292836422E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.8540552E-03 (-0.1652627E-02) number of electron 319.9999977 magnetization augmentation part 24.2760554 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6833 1.1464 0.2202 free energy = -0.499309063669E+03 energy without entropy= -0.499291779474E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1035160E-02 (-0.6442470E-03) number of electron 319.9999977 magnetization augmentation part 24.2895319 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7515 1.3273 0.7338 0.1933 free energy = -0.499308028510E+03 energy without entropy= -0.499293657855E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2394439E-03 (-0.7047580E-04) number of electron 319.9999977 magnetization augmentation part 24.2752837 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8640 2.1007 0.9806 0.1873 0.1873 free energy = -0.499308267953E+03 energy without entropy= -0.499290244823E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.3617463E-03 (-0.1412881E-03) number of electron 319.9999977 magnetization augmentation part 24.2841666 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9308 2.2953 0.9925 0.9925 0.1868 0.1868 free energy = -0.499307906207E+03 energy without entropy= -0.499291901958E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.3117788E-05 (-0.6164229E-05) number of electron 319.9999977 magnetization augmentation part 24.2841666 magnetization free energy = -0.499307909325E+03 energy without entropy= -0.499291804598E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5197 2 -41.5197 3 -44.5062 4 -44.5062 5 -99.8766 6 -96.0179 7 -99.8766 8 -96.0180 9 -79.6375 10 -75.7248 11 -79.6375 12 -75.7249 13 -79.8663 14 -75.3226 15 -79.8663 16 -75.3226 17 -79.2058 18 -76.1477 19 -79.2058 20 -76.1478 21 -79.5903 22 -75.9591 23 -79.5903 24 -75.9591 25 -78.3970 26 -77.0238 27 -78.3969 28 -77.0238 29 -78.7367 30 -76.5019 31 -78.7367 32 -76.5019 33 -77.4519 34 -77.3954 35 -77.4520 36 -77.3953 37 -80.5367 38 -80.5197 39 -80.5367 40 -80.5197 41 -80.5072 42 -80.8445 43 -80.5072 44 -80.8445 45 -81.7583 46 -79.8714 47 -81.7583 48 -79.8714 49 -42.3387 50 -39.5555 51 -42.3387 52 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0.378E+01 0.116E-03 0.303E-05 -.197E-02 ----------------------------------------------------------------------------------------------- 0.135E+02 0.474E+02 0.863E+02 0.327E-12 0.139E-12 -.219E-11 -.135E+02 -.474E+02 -.858E+02 0.173E-01 -.216E-02 -.411E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09767 -0.11205 15.10774 0.003851 0.023687 -0.026041 3.50756 4.83825 15.10774 0.003851 0.023687 -0.026041 6.86892 9.09644 21.21299 0.008680 0.070616 0.043291 3.26369 4.14614 21.21299 0.008680 0.070616 0.043291 3.13406 8.11834 18.88231 0.016631 0.056221 -0.019609 3.86387 1.65735 12.58313 0.052656 -0.025825 -0.003962 6.73930 3.16804 18.88231 0.016631 0.056221 -0.019609 0.25863 6.60764 12.58313 0.052656 -0.025825 -0.003962 0.77269 2.35831 18.71238 -0.010459 0.057595 -0.022015 6.42878 7.63994 12.39193 -0.027594 -0.004365 -0.027045 4.37793 7.30860 18.71238 -0.010459 0.057595 -0.022015 2.82354 2.68964 12.39193 -0.027594 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5.40598 1.01911 19.98118 -0.031669 -0.007175 -0.017837 5.29820 6.88297 21.53303 0.012859 -0.003733 0.035083 2.59141 5.41116 23.59282 0.048889 0.010878 0.014744 2.41804 3.13647 18.88646 -0.027388 -0.022105 -0.063801 6.19664 0.46086 23.59282 0.048889 0.010878 0.014744 6.02328 8.08677 18.88646 -0.027388 -0.022105 -0.063801 0.33188 -0.33589 23.73699 -0.042869 -0.006088 0.011264 0.40796 7.86040 18.98682 0.057832 -0.040249 -0.065864 3.93712 4.61441 23.73699 -0.042869 -0.006088 0.011264 4.01319 2.91011 18.98682 0.057832 -0.040249 -0.065864 ----------------------------------------------------------------------------------- total drift: 0.007709 0.014203 0.010453 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5217671833 eV energy without entropy= -504.5056624565 energy(sigma->0) = -504.51371482 d Force = 0.3854928E-02[ 0.294E-02, 0.477E-02] d Energy = 0.3758829E-02 0.961E-04 d Force =-0.6766563E+01[-0.676E+01,-0.677E+01] d Ewald =-0.6766568E+01 0.557E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003759 1 .order -0.003855 -0.004767 -0.002943 (g-gl).g = 0.172E-01 g.g = 0.169E-01 gl.gl = 0.285E-01 g(Force) = 0.169E-01 g(Stress)= 0.000E+00 ortho = 0.270E-03 gamma = 0.60507 trial = 0.27866 opt step = 0.72811 (harmonic = 0.72811) maximal distance =0.00821576 next E = -504.524236 (d E = -0.00623) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9799666E-03 (-0.1684486E+00) number of electron 319.9999981 magnetization augmentation part 24.2847193 magnetization free energy = -0.499306926240E+03 energy without entropy= -0.499290281305E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3391219E-02 (-0.3422101E-02) number of electron 319.9999981 magnetization augmentation part 24.2974001 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8420 0.8420 free energy = -0.499310317459E+03 energy without entropy= -0.499297523155E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2513887E-02 (-0.2512308E-03) number of electron 319.9999980 magnetization augmentation part 24.2573162 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6833 1.1427 0.2239 free energy = -0.499312831347E+03 energy without entropy= -0.499291683821E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.3183484E-02 (-0.1466354E-03) number of electron 319.9999981 magnetization augmentation part 24.2912209 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0725 2.0478 0.9742 0.1957 free energy = -0.499309647862E+03 energy without entropy= -0.499294922653E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.4339109E-04 (-0.7188193E-04) number of electron 319.9999981 magnetization augmentation part 24.2912209 magnetization free energy = -0.499309604471E+03 energy without entropy= -0.499293336461E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5214 2 -41.5213 3 -44.5047 4 -44.5047 5 -99.8656 6 -96.0215 7 -99.8656 8 -96.0230 9 -79.6251 10 -75.7155 11 -79.6251 12 -75.7122 13 -79.8501 14 -75.3196 15 -79.8501 16 -75.3242 17 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----------------------------------------------------------------------------------- total drift: 0.019336 0.023003 0.018954 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5242049752 eV energy without entropy= -504.5079369650 energy(sigma->0) = -504.51607097 d Force = 0.2352485E-02[-0.411E-04, 0.475E-02] d Energy = 0.2437792E-02-0.853E-04 d Force =-0.1088772E+02[-0.109E+02,-0.109E+02] d Ewald =-0.1088774E+02 0.223E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2853162E-02 (-0.5333461E-01) number of electron 319.9999982 magnetization augmentation part 24.2865819 magnetization free energy = -0.499312501024E+03 energy without entropy= -0.499296713036E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1462304E-02 (-0.1643977E-02) number of electron 319.9999981 magnetization augmentation part 24.2812080 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5184 0.5184 free energy = -0.499313963329E+03 energy without entropy= -0.499297063302E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2379238E-03 (-0.2434160E-02) number of electron 319.9999982 magnetization augmentation part 24.2918068 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6602 1.0925 0.2279 free energy = -0.499314201252E+03 energy without entropy= -0.499300136317E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.8339085E-03 (-0.1759906E-03) number of electron 319.9999982 magnetization augmentation part 24.2856347 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8902 1.5547 0.8778 0.2381 free energy = -0.499313367344E+03 energy without entropy= -0.499297226873E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1671140E-03 (-0.1593353E-03) number of electron 319.9999982 magnetization augmentation part 24.2923529 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8932 2.1369 0.9811 0.2274 0.2274 free energy = -0.499313534458E+03 energy without entropy= -0.499299296423E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1545650E-03 (-0.1744038E-04) number of electron 319.9999982 magnetization augmentation part 24.2844353 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9210 2.1940 0.9831 0.9831 0.2419 0.2030 free energy = -0.499313379893E+03 energy without entropy= -0.499296889572E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.2448421E-04 (-0.3134189E-04) number of electron 319.9999982 magnetization augmentation part 24.2844353 magnetization free energy = -0.499313355409E+03 energy without entropy= -0.499297446964E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5243 2 -41.5243 3 -44.5003 4 -44.5003 5 -99.8654 6 -96.0226 7 -99.8654 8 -96.0224 9 -79.6231 10 -75.7112 11 -79.6231 12 -75.7125 13 -79.8523 14 -75.3259 15 -79.8523 16 -75.3241 17 -79.2062 18 -76.1575 19 -79.2062 20 -76.1570 21 -79.5767 22 -75.9748 23 -79.5767 24 -75.9736 25 -78.3932 26 -77.0348 27 -78.3932 28 -77.0348 29 -78.7301 30 -76.5106 31 -78.7301 32 -76.5106 33 -77.4611 34 -77.3865 35 -77.4613 36 -77.3863 37 -80.5482 38 -80.5308 39 -80.5482 40 -80.5308 41 -80.5002 42 -80.8418 43 -80.5002 44 -80.8418 45 -81.7597 46 -79.8516 47 -81.7597 48 -79.8516 49 -42.3278 50 -39.5833 51 -42.3277 52 -39.5838 53 -42.1198 54 -40.1507 55 -42.1197 56 -40.1506 57 -42.4410 58 -39.7785 59 -42.4410 60 -39.7786 61 -42.5151 62 -39.7168 63 -42.5151 64 -39.7164 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0.845E+02 -.101E-11 0.711E-13 -.156E-12 -.149E+02 -.488E+02 -.851E+02 -.136E-01 0.152E-01 0.667E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09812 -0.11252 15.10746 -0.012781 0.028703 -0.013702 3.50712 4.83778 15.10746 -0.012781 0.028703 -0.013702 6.86853 9.09635 21.21339 0.024135 0.054817 0.014001 3.26329 4.14605 21.21339 0.024135 0.054817 0.014001 3.13323 8.11969 18.88117 -0.013921 -0.021461 0.059411 3.86460 1.65568 12.58322 -0.041814 0.017143 -0.046833 6.73847 3.16939 18.88117 -0.013921 -0.021461 0.059411 0.25937 6.60597 12.58322 -0.041814 0.017143 -0.046833 0.77166 2.36207 18.71291 0.035868 0.004018 -0.035184 6.42770 7.63885 12.39039 0.040216 -0.060611 -0.005643 4.37690 7.31236 18.71291 0.035868 0.004018 -0.035184 2.82246 2.68856 12.39039 0.040216 -0.060611 -0.005643 3.19044 8.75834 20.29495 0.018496 0.006832 -0.016788 3.85857 0.60494 11.59550 0.007089 0.017940 0.033281 6.79568 3.80804 20.29495 0.018496 0.006832 -0.016788 0.25333 5.55523 11.59550 0.007089 0.017940 0.033281 3.03011 9.17591 17.90336 0.026747 0.085747 -0.083321 3.62533 1.01846 13.99914 -0.005265 0.007205 -0.000017 6.63534 4.22561 17.90336 0.026747 0.085747 -0.083321 0.02009 5.96875 13.99914 -0.005265 0.007205 -0.000017 1.96862 7.18893 18.88395 -0.020149 -0.024376 0.004968 5.21345 2.33900 12.69346 0.002509 -0.009711 0.020319 5.57386 2.23863 18.88395 -0.020149 -0.024376 0.004968 1.60821 7.28930 12.69346 0.002509 -0.009711 0.020319 1.34607 0.77737 16.35504 -0.049188 0.018427 0.024544 5.39837 8.93505 14.32252 -0.028891 -0.008393 0.081425 4.95130 5.72766 16.35504 -0.049188 0.018427 0.024544 1.79313 3.98476 14.32252 -0.028891 -0.008393 0.081425 2.15640 4.92788 16.89549 0.000400 0.020367 -0.023260 4.84331 4.79265 13.65176 0.010030 -0.046423 0.009038 5.76164 -0.02242 16.89549 0.000400 0.020367 -0.023260 1.23807 9.74295 13.65176 0.010030 -0.046423 0.009038 0.54307 7.83567 15.79023 0.008727 -0.037388 -0.014301 6.62648 1.92716 14.74317 -0.065167 0.030253 -0.077986 4.14831 2.88538 15.79023 0.008727 -0.037388 -0.014301 3.02125 6.87745 14.74317 -0.065167 0.030253 -0.077986 1.13300 0.60296 20.57829 -0.011835 -0.021125 0.075458 1.26464 7.92318 21.90454 -0.007527 -0.004243 0.058739 4.73823 5.55325 20.57829 -0.011835 -0.021125 0.075458 4.86987 2.97289 21.90454 -0.007527 -0.004243 0.058739 1.64751 5.38183 20.78427 -0.009502 0.006204 0.014528 1.96917 2.72121 22.08964 -0.039419 -0.028876 -0.005361 5.25274 0.43154 20.78427 -0.009502 0.006204 0.014528 5.57441 7.67150 22.08964 -0.039419 -0.028876 -0.005361 3.40061 5.13555 23.11805 -0.035821 -0.011835 -0.029605 3.20291 3.20636 19.46890 0.020144 0.002376 0.040277 7.00585 0.18525 23.11805 -0.035821 -0.011835 -0.029605 6.80814 8.15665 19.46890 0.020144 0.002376 0.040277 1.07461 1.41788 17.03941 0.005322 -0.028193 -0.005045 5.71988 8.41742 13.48995 0.003613 -0.020241 -0.036614 4.67984 6.36817 17.03941 0.005322 -0.028193 -0.005045 2.11465 3.46712 13.48995 0.003613 -0.020241 -0.036614 1.97564 0.17172 16.79598 0.011079 0.008581 0.025444 4.71966 9.62679 14.05060 -0.025620 0.010832 -0.019871 5.58088 5.12201 16.79598 0.011079 0.008581 0.025444 1.11442 4.67650 14.05060 -0.025620 0.010832 -0.019871 1.39936 4.48220 16.46517 -0.000827 -0.012008 -0.009018 5.72591 5.24900 13.75292 0.005063 0.003481 0.010780 5.00459 9.43249 16.46517 -0.000827 -0.012008 -0.009018 2.12068 0.29871 13.75292 0.005063 0.003481 0.010780 1.84410 5.84061 17.05135 -0.043320 0.011212 -0.021176 4.98552 3.98267 13.08712 -0.010301 0.029500 0.011161 5.44934 0.89031 17.05135 -0.043320 0.011212 -0.021176 1.38029 8.93296 13.08712 -0.010301 0.029500 0.011161 1.49840 7.76761 15.54239 0.012446 -0.001189 0.022848 6.06910 2.04156 13.85198 0.033182 -0.029081 0.058372 5.10364 2.81732 15.54239 0.012446 -0.001189 0.022848 2.46386 6.99185 13.85198 0.033182 -0.029081 0.058372 0.16677 7.11867 15.16285 0.018216 0.036434 0.015753 0.22992 2.45542 14.58710 0.016267 -0.011362 0.003913 3.77201 2.16837 15.16285 0.018216 0.036434 0.015753 3.83515 7.40571 14.58710 0.016267 -0.011362 0.003913 0.94365 1.19208 19.77243 0.010402 0.040071 -0.046131 1.16927 6.96908 21.65903 -0.015063 -0.017059 0.062811 4.54889 6.14237 19.77243 0.010402 0.040071 -0.046131 4.77450 2.01879 21.65903 -0.015063 -0.017059 0.062811 1.94480 0.07186 20.34393 0.061096 -0.003043 -0.014736 2.07591 8.18937 21.37457 0.018326 0.017474 -0.016153 5.55004 5.02215 20.34393 0.061096 -0.003043 -0.014736 5.68114 3.23908 21.37457 0.018326 0.017474 -0.016153 0.84498 4.80692 20.56199 0.041417 0.022073 -0.047124 1.14339 3.01466 22.51090 0.011508 -0.024059 -0.025820 4.45022 -0.14338 20.56199 0.041417 0.022073 -0.047124 4.74862 7.96496 22.51090 0.011508 -0.024059 -0.025820 1.80735 5.97197 19.97905 -0.029791 0.004259 -0.014993 1.69422 1.93217 21.53063 0.017614 0.013403 0.045965 5.41259 1.02168 19.97905 -0.029791 0.004259 -0.014993 5.29945 6.88247 21.53063 0.017614 0.013403 0.045965 2.59838 5.41788 23.59203 0.022812 0.019174 0.025554 2.41495 3.13985 18.88615 -0.035509 -0.032086 -0.091803 6.20362 0.46759 23.59203 0.022812 0.019174 0.025554 6.02018 8.09015 18.88615 -0.035509 -0.032086 -0.091803 0.32686 -0.34498 23.73914 -0.007780 -0.032460 0.040949 0.40725 7.85807 18.98299 0.026765 -0.031303 -0.059056 3.93210 4.60531 23.73914 -0.007780 -0.032460 0.040949 4.01249 2.90778 18.98299 0.026765 -0.031303 -0.059056 ----------------------------------------------------------------------------------- total drift: 0.006470 0.008896 -0.007391 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5280082299 eV energy without entropy= -504.5120997853 energy(sigma->0) = -504.52005401 d Force = 0.3761887E-02[ 0.331E-02, 0.422E-02] d Energy = 0.3803255E-02-0.414E-04 d Force =-0.3064801E+01[-0.306E+01,-0.307E+01] d Ewald =-0.3064801E+01-0.348E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003803 1 .order -0.003762 -0.004215 -0.003309 (g-gl).g = 0.224E-01 g.g = 0.229E-01 gl.gl = 0.169E-01 g(Force) = 0.229E-01 g(Stress)= 0.000E+00 ortho =-0.914E-04 gamma = 1.32342 trial = 0.18496 opt step = 0.73986 (harmonic = 0.86007) maximal distance =0.01173916 next E = -504.534005 (d E = -0.00980) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2671453E-02 (-0.4782948E+00) number of electron 319.9999987 magnetization augmentation part 24.2858207 magnetization free energy = -0.499310708440E+03 energy without entropy= -0.499295427644E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.8808567E-02 (-0.9199031E-02) number of electron 319.9999987 magnetization augmentation part 24.2719617 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9586 0.9586 free energy = -0.499319517007E+03 energy without entropy= -0.499300636098E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.4654183E-02 (-0.5691388E-03) number of electron 319.9999988 magnetization augmentation part 24.3164831 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6832 1.0881 0.2783 free energy = -0.499324171190E+03 energy without entropy= -0.499319617897E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.5829217E-02 (-0.2928801E-03) number of electron 319.9999987 magnetization augmentation part 24.2835943 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0227 1.8454 0.9594 0.2633 free energy = -0.499318341973E+03 energy without entropy= -0.499302169972E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1030225E-02 (-0.1003759E-02) number of electron 319.9999987 magnetization augmentation part 24.2793145 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8914 2.1075 0.9792 0.2394 0.2394 free energy = -0.499319372198E+03 energy without entropy= -0.499302623891E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1028755E-02 (-0.5373364E-03) number of electron 319.9999987 magnetization augmentation part 24.2831067 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9113 2.2241 0.9288 0.9288 0.2375 0.2375 free energy = -0.499318343444E+03 energy without entropy= -0.499301896833E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.6152877E-05 (-0.1353019E-04) number of electron 319.9999987 magnetization augmentation part 24.2831067 magnetization free energy = -0.499318337291E+03 energy without entropy= -0.499302333483E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 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----------------------------------------------------------------------------------- -0.09870 -0.11254 15.10682 -0.031402 0.031003 0.001570 3.50653 4.83775 15.10682 -0.031402 0.031003 0.001570 6.86844 9.09736 21.21425 0.039263 0.026752 -0.018202 3.26321 4.14707 21.21425 0.039263 0.026752 -0.018202 3.13255 8.12015 18.88194 -0.090467 0.083620 -0.109560 3.86468 1.65380 12.58219 -0.042387 0.091064 0.038369 6.73779 3.16986 18.88194 -0.090467 0.083620 -0.109560 0.25944 6.60410 12.58219 -0.042387 0.091064 0.038369 0.77087 2.36654 18.71282 0.093419 -0.077116 -0.028285 6.42721 7.63667 12.38857 0.048428 -0.060393 0.004900 4.37610 7.31683 18.71282 0.093419 -0.077116 -0.028285 2.82198 2.68638 12.38857 0.048428 -0.060393 0.004900 3.19235 8.76199 20.29133 -0.011452 0.025788 0.059573 3.85851 0.60384 11.59590 0.016200 -0.043838 -0.024026 6.79759 3.81170 20.29133 -0.011452 0.025788 0.059573 0.25328 5.55414 11.59590 0.016200 -0.043838 -0.024026 3.02848 9.17565 17.89932 0.006690 -0.021778 0.015931 3.62491 1.01722 13.99935 0.001293 0.018275 -0.023987 6.63371 4.22536 17.89932 0.006690 -0.021778 0.015931 0.01968 5.96751 13.99935 0.001293 0.018275 -0.023987 1.96746 7.18673 18.88725 0.041156 0.034652 -0.003119 5.21370 2.33838 12.69354 -0.022053 -0.026595 0.013617 5.57269 2.23644 18.88725 0.041156 0.034652 -0.003119 1.60846 7.28867 12.69354 -0.022053 -0.026595 0.013617 1.34122 0.77926 16.35774 0.001857 -0.051953 -0.008391 5.39484 8.93208 14.32323 0.002337 -0.022800 0.087477 4.94645 5.72956 16.35774 0.001857 -0.051953 -0.008391 1.78961 3.98178 14.32323 0.002337 -0.022800 0.087477 2.15143 4.93099 16.89239 -0.021395 0.018226 -0.031406 4.84445 4.78951 13.65457 -0.036652 0.003819 0.045749 5.75667 -0.01931 16.89239 -0.021395 0.018226 -0.031406 1.23922 9.73981 13.65457 -0.036652 0.003819 0.045749 0.54464 7.83467 15.79097 -0.021525 0.001274 0.027327 6.62588 1.92624 14.74372 0.005889 0.082389 -0.101664 4.14988 2.88437 15.79097 -0.021525 0.001274 0.027327 3.02064 6.87653 14.74372 0.005889 0.082389 -0.101664 1.13362 0.60366 20.58355 0.050438 -0.032056 -0.008717 1.26561 7.92643 21.90442 0.023204 -0.051853 0.046382 4.73885 5.55396 20.58355 0.050438 -0.032056 -0.008717 4.87085 2.97613 21.90442 0.023204 -0.051853 0.046382 1.65565 5.38319 20.78222 -0.034701 0.021652 0.016046 1.96789 2.72205 22.08644 0.003665 -0.004397 0.010250 5.26088 0.43290 20.78222 -0.034701 0.021652 0.016046 5.57313 7.67235 22.08644 0.003665 -0.004397 0.010250 3.40454 5.13365 23.11915 0.040012 -0.060939 -0.017300 3.20268 3.20864 19.46509 0.031434 -0.024732 -0.042765 7.00978 0.18336 23.11915 0.040012 -0.060939 -0.017300 6.80792 8.15894 19.46509 0.031434 -0.024732 -0.042765 1.07378 1.41832 17.04278 -0.027552 0.025308 0.038006 5.71684 8.41636 13.49045 0.004157 -0.026518 -0.043121 4.67901 6.36861 17.04278 -0.027552 0.025308 0.038006 2.11161 3.46607 13.49045 0.004157 -0.026518 -0.043121 1.97344 0.17400 16.79677 -0.001929 0.016538 0.010469 4.71692 9.62428 14.05220 -0.039958 0.029221 -0.027588 5.57867 5.12429 16.79677 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6.96914 21.66783 -0.007874 0.029216 0.049828 4.54956 6.13823 19.77346 0.014028 0.030312 -0.007278 4.77664 2.01885 21.66783 -0.007874 0.029216 0.049828 1.94753 0.07179 20.34890 0.002396 0.029370 0.001622 2.07769 8.18956 21.37258 -0.013398 0.010369 0.000493 5.55277 5.02209 20.34890 0.002396 0.029370 0.001622 5.68292 3.23927 21.37258 -0.013398 0.010369 0.000493 0.85199 4.81207 20.55965 0.032522 0.006594 -0.044194 1.14171 3.01305 22.50702 -0.013742 -0.010623 -0.009939 4.45723 -0.13822 20.55965 0.032522 0.006594 -0.044194 4.74694 7.96334 22.50702 -0.013742 -0.010623 -0.009939 1.81380 5.97473 19.97643 -0.025408 0.011984 -0.000469 1.69592 1.93202 21.52900 0.004479 -0.015422 0.024372 5.41904 1.02443 19.97643 -0.025408 0.011984 -0.000469 5.30116 6.88232 21.52900 0.004479 -0.015422 0.024372 2.60649 5.42519 23.59149 -0.045787 0.044330 0.056164 2.41053 3.14284 18.88389 0.056858 -0.028818 -0.034895 6.21173 0.47490 23.59149 -0.045787 0.044330 0.056164 6.01576 8.09314 18.88389 0.056858 -0.028818 -0.034895 0.32151 -0.35530 23.74235 -0.020068 -0.008094 0.006116 0.40754 7.85484 18.97758 -0.069942 0.007606 -0.000305 3.92674 4.59499 23.74235 -0.020068 -0.008094 0.006116 4.01277 2.90454 18.97758 -0.069942 0.007606 -0.000305 ----------------------------------------------------------------------------------- total drift: 0.000347 0.006280 -0.004406 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5331407170 eV energy without entropy= -504.5171369089 energy(sigma->0) = -504.52513881 d Force = 0.5181977E-02[ 0.438E-03, 0.993E-02] d Energy = 0.5132487E-02 0.495E-04 d Force =-0.9119299E+01[-0.906E+01,-0.918E+01] d Ewald =-0.9119287E+01-0.118E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2508799E-02 (-0.1114159E+00) number of electron 319.9999991 magnetization augmentation part 24.2817758 magnetization free energy = -0.499320852243E+03 energy without entropy= -0.499304377555E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2158383E-02 (-0.2305993E-02) number of electron 319.9999992 magnetization augmentation part 24.2886486 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0140 1.0140 free energy = -0.499323010625E+03 energy without entropy= -0.499308362227E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1414460E-02 (-0.1326600E-03) number of electron 319.9999991 magnetization augmentation part 24.2613199 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6940 1.1455 0.2426 free energy = -0.499324425085E+03 energy without entropy= -0.499303981140E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1628653E-02 (-0.8465262E-04) number of electron 319.9999992 magnetization augmentation part 24.2875542 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0561 1.9797 0.9991 0.1894 free energy = -0.499322796432E+03 energy without entropy= -0.499307901651E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.5562912E-04 (-0.3723496E-04) number of electron 319.9999992 magnetization augmentation part 24.2875542 magnetization free energy = -0.499322740803E+03 energy without entropy= -0.499306521864E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5309 2 -41.5310 3 -44.4897 4 -44.4897 5 -99.8623 6 -96.0186 7 -99.8623 8 -96.0176 9 -79.6065 10 -75.7216 11 -79.6065 12 -75.7237 13 -79.8570 14 -75.3251 15 -79.8570 16 -75.3223 17 -79.1931 18 -76.1475 19 -79.1931 20 -76.1473 21 -79.5808 22 -75.9699 23 -79.5808 24 -75.9679 25 -78.3844 26 -77.0413 27 -78.3844 28 -77.0414 29 -78.7160 30 -76.5213 31 -78.7160 32 -76.5211 33 -77.4704 34 -77.3818 35 -77.4704 36 -77.3818 37 -80.5509 38 -80.5424 39 -80.5509 40 -80.5424 41 -80.4952 42 -80.8359 43 -80.4952 44 -80.8359 45 -81.7606 46 -79.8116 47 -81.7606 48 -79.8116 49 -42.3278 50 -39.5906 51 -42.3278 52 -39.5910 53 -42.1052 54 -40.1441 55 -42.1052 56 -40.1440 57 -42.4237 58 -39.7869 59 -42.4237 60 -39.7870 61 -42.4976 62 -39.7421 63 -42.4976 64 -39.7418 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0.511E+02 0.862E+02 -.412E-12 -.107E-13 0.988E-12 -.168E+02 -.511E+02 -.857E+02 -.168E-01 0.766E-02 -.565E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09941 -0.11211 15.10655 -0.037853 0.027899 0.010366 3.50582 4.83818 15.10655 -0.037853 0.027899 0.010366 6.86897 9.09820 21.21438 0.042426 0.009585 -0.031821 3.26373 4.14790 21.21438 0.042426 0.009585 -0.031821 3.13096 8.12155 18.88072 0.023247 -0.007229 -0.039003 3.86410 1.65426 12.58227 0.028667 -0.030365 -0.004520 6.73619 3.17126 18.88072 0.023247 -0.007229 -0.039003 0.25887 6.60456 12.58227 0.028667 -0.030365 -0.004520 0.77184 2.36744 18.71238 0.020132 -0.043547 -0.020826 6.42768 7.63484 12.38782 -0.017040 0.010686 0.004498 4.37708 7.31773 18.71238 0.020132 -0.043547 -0.020826 2.82245 2.68454 12.38782 -0.017040 0.010686 0.004498 3.19304 8.76399 20.29056 -0.027905 0.018301 0.037294 3.85872 0.60272 11.59573 0.015669 0.001181 0.015459 6.79828 3.81370 20.29056 -0.027905 0.018301 0.037294 0.25349 5.55302 11.59573 0.015669 0.001181 0.015459 3.02784 9.17523 17.89774 -0.011878 0.012875 -0.018701 3.62475 1.01692 13.99910 -0.003830 0.018604 -0.013946 6.63308 4.22493 17.89774 -0.011878 0.012875 -0.018701 0.01951 5.96722 13.99910 -0.003830 0.018604 -0.013946 1.96753 7.18624 18.88868 0.042341 0.051054 -0.020699 5.21349 2.33772 12.69378 -0.034266 -0.018215 0.005065 5.57276 2.23595 18.88868 0.042341 0.051054 -0.020699 1.60826 7.28801 12.69378 -0.034266 -0.018215 0.005065 1.33907 0.77937 16.35883 -0.006396 -0.025977 0.009366 5.39329 8.93042 14.32479 -0.002113 -0.018967 0.023839 4.94430 5.72966 16.35883 -0.006396 -0.025977 0.009366 1.78806 3.98012 14.32479 -0.002113 -0.018967 0.023839 2.14890 4.93264 16.89055 -0.009514 0.020150 -0.021304 4.84444 4.78816 13.65648 -0.013310 0.008183 0.032924 5.75414 -0.01766 16.89055 -0.009514 0.020150 -0.021304 1.23921 9.73846 13.65648 -0.013310 0.008183 0.032924 0.54504 7.83423 15.79169 0.006854 0.011089 0.034190 6.62569 1.92700 14.74251 -0.012370 0.039893 -0.042934 4.15028 2.88394 15.79169 0.006854 0.011089 0.034190 3.02046 6.87730 14.74251 -0.012370 0.039893 -0.042934 1.13462 0.60352 20.58579 0.037856 -0.008191 -0.049097 1.26638 7.92714 21.90502 0.038075 -0.022506 0.047860 4.73985 5.55382 20.58579 0.037856 -0.008191 -0.049097 4.87162 2.97684 21.90502 0.038075 -0.022506 0.047860 1.65880 5.38411 20.78154 -0.024004 0.042304 0.006291 1.96737 2.72237 22.08516 0.022682 0.006435 0.016983 5.26403 0.43382 20.78154 -0.024004 0.042304 0.006291 5.57261 7.67266 22.08516 0.022682 0.006435 0.016983 3.40687 5.13194 23.11939 -0.020444 -0.035551 0.018210 3.20303 3.20931 19.46277 0.003788 -0.016735 -0.035877 7.01211 0.18164 23.11939 -0.020444 -0.035551 0.018210 6.80827 8.15960 19.46277 0.003788 -0.016735 -0.035877 1.07301 1.41888 17.04483 -0.025685 0.011679 0.019597 5.71554 8.41551 13.49006 -0.007550 -0.007371 -0.004195 4.67825 6.36917 17.04483 -0.025685 0.011679 0.019597 2.11030 3.46522 13.49006 -0.007550 -0.007371 -0.004195 1.97242 0.17525 16.79727 0.003503 0.008132 0.008568 4.71513 9.62357 14.05253 -0.017063 0.008860 -0.014499 5.57766 5.12555 16.79727 0.003503 0.008132 0.008568 1.10989 4.67328 14.05253 -0.017063 0.008860 -0.014499 1.39575 4.47734 16.46296 0.009354 -0.004571 -0.005181 5.72592 5.24691 13.75328 0.022739 0.010018 0.016448 5.00098 9.42764 16.46296 0.009354 -0.004571 -0.005181 2.12069 0.29662 13.75328 0.022739 0.010018 0.016448 1.82883 5.84440 17.03793 -0.034792 -0.002733 -0.026510 4.98455 3.97921 13.09288 0.006283 -0.024890 -0.033926 5.43407 0.89411 17.03793 -0.034792 -0.002733 -0.026510 1.37931 8.92950 13.09288 0.006283 -0.024890 -0.033926 1.50207 7.76909 15.55119 0.015455 -0.006682 0.001296 6.06790 2.04277 13.85397 0.025198 -0.026100 0.027499 5.10730 2.81880 15.55119 0.015455 -0.006682 0.001296 2.46266 6.99306 13.85397 0.025198 -0.026100 0.027499 0.17205 7.12019 15.16199 0.001754 -0.007861 -0.012950 0.23144 2.45377 14.58781 -0.018719 -0.025713 0.004131 3.77728 2.16990 15.16199 0.001754 -0.007861 -0.012950 3.83668 7.40406 14.58781 -0.018719 -0.025713 0.004131 0.94482 1.18652 19.77382 0.016533 0.024808 0.015274 1.17226 6.96959 21.67248 -0.007453 0.008815 0.033739 4.55005 6.13682 19.77382 0.016533 0.024808 0.015274 4.77749 2.01929 21.67248 -0.007453 0.008815 0.033739 1.94879 0.07218 20.35114 0.009636 0.022254 0.001138 2.07830 8.18979 21.37170 -0.025995 0.003571 0.008069 5.55403 5.02248 20.35114 0.009636 0.022254 0.001138 5.68353 3.23950 21.37170 -0.025995 0.003571 0.008069 0.85559 4.81448 20.55796 0.009714 -0.012795 -0.042044 1.14076 3.01217 22.50514 -0.023146 -0.003387 -0.003645 4.46083 -0.13582 20.55796 0.009714 -0.012795 -0.042044 4.74600 7.96247 22.50514 -0.023146 -0.003387 -0.003645 1.81633 5.97613 19.97525 -0.022282 0.010102 0.017288 1.69675 1.93174 21.52861 0.000156 -0.027720 0.014097 5.42156 1.02584 19.97525 -0.022282 0.010102 0.017288 5.30199 6.88203 21.52861 0.000156 -0.027720 0.014097 2.60947 5.42910 23.59206 0.000769 0.027150 0.022152 2.40936 3.14377 18.88238 0.076554 -0.030297 -0.017347 6.21471 0.47880 23.59206 0.000769 0.027150 0.022152 6.01459 8.09407 18.88238 0.076554 -0.030297 -0.017347 0.31882 -0.36004 23.74387 -0.008474 -0.015075 0.009268 0.40667 7.85350 18.97515 -0.067302 0.008850 -0.001884 3.92406 4.59026 23.74387 -0.008474 -0.015075 0.009268 4.01190 2.90321 18.97515 -0.067302 0.008850 -0.001884 ----------------------------------------------------------------------------------- total drift: 0.012722 0.018058 0.011362 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5372311398 eV energy without entropy= -504.5210122013 energy(sigma->0) = -504.52912167 d Force = 0.4031842E-02[ 0.236E-02, 0.570E-02] d Energy = 0.4090423E-02-0.586E-04 d Force =-0.4124386E+01[-0.411E+01,-0.414E+01] d Ewald =-0.4124382E+01-0.324E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004090 1 .order -0.004032 -0.005704 -0.002359 (g-gl).g = 0.192E-01 g.g = 0.186E-01 gl.gl = 0.229E-01 g(Force) = 0.186E-01 g(Stress)= 0.000E+00 ortho = 0.789E-03 gamma = 0.83971 trial = 0.29594 opt step = 0.50469 (harmonic = 0.50469) maximal distance =0.00793752 next E = -504.538005 (d E = -0.00486) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1906903E-03 (-0.5547820E-01) number of electron 319.9999994 magnetization augmentation part 24.2814735 magnetization free energy = -0.499322987122E+03 energy without entropy= -0.499306591214E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1565780E-02 (-0.1854601E-02) number of electron 319.9999994 magnetization augmentation part 24.2849969 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6128 0.6128 free energy = -0.499324552902E+03 energy without entropy= -0.499309400404E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.4282456E-03 (-0.2575160E-02) number of electron 319.9999994 magnetization augmentation part 24.2765134 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7050 1.1877 0.2222 free energy = -0.499324981148E+03 energy without entropy= -0.499308018873E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9315350E-03 (-0.6170724E-03) number of electron 319.9999994 magnetization augmentation part 24.2888138 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6633 1.2825 0.5028 0.2046 free energy = -0.499324049613E+03 energy without entropy= -0.499309847231E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.3365113E-04 (-0.3943257E-04) number of electron 319.9999994 magnetization augmentation part 24.2888138 magnetization free energy = -0.499324015962E+03 energy without entropy= -0.499306698019E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5339 2 -41.5340 3 -44.4887 4 -44.4887 5 -99.8627 6 -96.0199 7 -99.8627 8 -96.0153 9 -79.5947 10 -75.7229 11 -79.5947 12 -75.7304 13 -79.8535 14 -75.3132 15 -79.8535 16 -75.3028 17 -79.2040 18 -76.1505 19 -79.2040 20 -76.1492 21 -79.5866 22 -75.9654 23 -79.5866 24 -75.9583 25 -78.3841 26 -77.0440 27 -78.3841 28 -77.0444 29 -78.7158 30 -76.5228 31 -78.7158 32 -76.5222 33 -77.4748 34 -77.3881 35 -77.4751 36 -77.3877 37 -80.5512 38 -80.5448 39 -80.5512 40 -80.5448 41 -80.4944 42 -80.8332 43 -80.4944 44 -80.8332 45 -81.7614 46 -79.8049 47 -81.7614 48 -79.8049 49 -42.3223 50 -39.5853 51 -42.3222 52 -39.5864 53 -42.1079 54 -40.1360 55 -42.1079 56 -40.1358 57 -42.4273 58 -39.7831 59 -42.4273 60 -39.7833 61 -42.4999 62 -39.7412 63 -42.4999 64 -39.7401 65 -41.1621 66 -39.6097 67 -41.1624 68 -39.6086 69 -40.2443 70 -41.1533 71 -40.2447 72 -41.1530 73 -43.3405 74 -44.1060 75 -43.3405 76 -44.1060 77 -43.8463 78 -43.7202 79 -43.8463 80 -43.7202 81 -43.5406 82 -44.9459 83 -43.5406 84 -44.9459 85 -43.4617 86 -43.8213 87 -43.4617 88 -43.8213 89 -45.5925 90 -43.1972 91 -45.5925 92 -43.1972 93 -45.4905 94 -43.0624 95 -45.4905 96 -43.0624 E-fermi : -1.8413 XC(G=0): -4.3175 alpha+bet : -3.1374 Fermi energy: -1.8413247729 k-point 1 : 0.0000 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1289258 Edisp (eV): -5.21427 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 78532.74101 78642.15794-85180.90636 -278.88534 562.78771 103.24588 Hartree 83318.88844 83553.50460-77605.88186 -106.27441 258.84653 78.85870 E(xc) -1469.86778 -1470.56267 -1472.74893 -0.96536 1.59341 0.15914 Local ************************158450.75207 341.78270 -744.37940 -182.52221 n-local -843.90016 -837.98188 -851.91213 -2.11555 2.41049 0.99731 augment 205.87772 211.72540 218.07721 2.73202 -5.13813 0.14365 Kinetic 6051.83172 6122.07466 6232.61439 42.81754 -75.86915 -0.15355 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.70078 -6.76201 -5.77356 0.03988 0.16259 -0.03345 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-.307E-01 -.466E+02 0.421E+02 -.238E+03 0.512E+02 -.468E+02 0.243E+03 -.460E+01 0.469E+01 -.518E+01 0.581E-02 -.387E-02 0.311E-02 -.324E+02 0.194E+02 -.123E+02 0.386E+02 -.218E+02 0.862E+01 -.627E+01 0.237E+01 0.372E+01 0.210E-02 -.122E-02 -.308E-01 -.466E+02 0.421E+02 -.238E+03 0.512E+02 -.468E+02 0.243E+03 -.460E+01 0.469E+01 -.518E+01 0.581E-02 -.382E-02 0.312E-02 -.324E+02 0.194E+02 -.124E+02 0.386E+02 -.218E+02 0.862E+01 -.627E+01 0.237E+01 0.372E+01 0.209E-02 -.642E-03 -.295E-01 ----------------------------------------------------------------------------------------------- 0.168E+02 0.521E+02 0.937E+02 -.639E-13 -.565E-12 0.421E-11 -.168E+02 -.521E+02 -.861E+02 -.347E-01 0.638E-02 -.763E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.09991 -0.11181 15.10637 -0.042283 0.025884 0.016398 3.50532 4.83849 15.10637 -0.042283 0.025884 0.016398 6.86934 9.09879 21.21447 0.044621 -0.001747 -0.038572 3.26410 4.14849 21.21447 0.044621 -0.001747 -0.038572 3.12983 8.12254 18.87986 0.101609 -0.069335 0.009993 3.86370 1.65459 12.58233 0.081190 -0.107746 -0.013961 6.73506 3.17225 18.87986 0.101609 -0.069335 0.009993 0.25847 6.60488 12.58233 0.081190 -0.107746 -0.013961 0.77253 2.36808 18.71207 -0.026589 -0.019918 -0.018235 6.42802 7.63354 12.38729 -0.071155 0.066116 -0.003183 4.37777 7.31837 18.71207 -0.026589 -0.019918 -0.018235 2.82278 2.68324 12.38729 -0.071155 0.066116 -0.003183 3.19353 8.76541 20.29001 -0.037670 0.016848 0.019101 3.85887 0.60193 11.59561 0.015376 0.013627 0.021150 6.79877 3.81511 20.29001 -0.037670 0.016848 0.019101 0.25363 5.55223 11.59561 0.015376 0.013627 0.021150 3.02739 9.17493 17.89662 -0.025561 0.035140 -0.045660 3.62463 1.01671 13.99892 -0.007061 0.018761 -0.004320 6.63263 4.22463 17.89662 -0.025561 0.035140 -0.045660 0.01940 5.96701 13.99892 -0.007061 0.018761 -0.004320 1.96757 7.18590 18.88969 0.042821 0.060856 -0.030986 5.21335 2.33725 12.69394 -0.034571 -0.009594 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-0.001232 0.014921 5.55491 5.02275 20.35273 0.014696 0.017548 0.001575 5.68396 3.23966 21.37108 -0.034780 -0.001232 0.014921 0.85814 4.81617 20.55678 -0.006190 -0.026292 -0.039525 1.14009 3.01155 22.50382 -0.033721 0.004205 0.005139 4.46337 -0.13412 20.55678 -0.006190 -0.026292 -0.039525 4.74533 7.96185 22.50382 -0.033721 0.004205 0.005139 1.81811 5.97712 19.97442 -0.020227 0.008396 0.030384 1.69733 1.93153 21.52834 -0.002445 -0.036047 0.007798 5.42334 1.02683 19.97442 -0.020227 0.008396 0.030384 5.30257 6.88183 21.52834 -0.002445 -0.036047 0.007798 2.61158 5.43186 23.59245 0.025934 0.017367 0.002802 2.40853 3.14443 18.88132 0.090387 -0.031189 -0.005260 6.21681 0.48156 23.59245 0.025934 0.017367 0.002802 6.01377 8.09472 18.88132 0.090387 -0.031189 -0.005260 0.31693 -0.36338 23.74495 0.002192 -0.021996 0.016072 0.40605 7.85256 18.97344 -0.065212 0.009817 -0.003020 3.92216 4.58691 23.74495 0.002192 -0.021996 0.016072 4.01129 2.90226 18.97344 -0.065212 0.009817 -0.003020 ----------------------------------------------------------------------------------- total drift: 0.011878 0.010731 -0.016276 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5382841847 eV energy without entropy= -504.5209662421 energy(sigma->0) = -504.52962521 d Force = 0.9926373E-03[ 0.321E-03, 0.166E-02] d Energy = 0.1053045E-02-0.604E-04 d Force =-0.2894380E+01[-0.289E+01,-0.290E+01] d Ewald =-0.2894379E+01-0.875E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2358152E-02 (-0.7883100E-01) number of electron 319.9999997 magnetization augmentation part 24.2813824 magnetization free energy = -0.499326407765E+03 energy without entropy= -0.499309996184E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1605456E-02 (-0.1721434E-02) number of electron 319.9999997 magnetization augmentation part 24.2873039 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9966 0.9966 free energy = -0.499328013221E+03 energy without entropy= -0.499313154957E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1548942E-02 (-0.7105195E-03) number of electron 319.9999996 magnetization augmentation part 24.2634091 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6941 1.1906 0.1977 free energy = -0.499329562163E+03 energy without entropy= -0.499309916422E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1750715E-02 (-0.8737807E-03) number of electron 319.9999997 magnetization augmentation part 24.2844884 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0002 1.8822 0.9468 0.1717 free energy = -0.499327811447E+03 energy without entropy= -0.499312233807E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.1218497E-03 (-0.2557596E-03) number of electron 319.9999997 magnetization augmentation part 24.2868640 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8704 2.0890 0.9702 0.1716 0.2507 free energy = -0.499327933297E+03 energy without entropy= -0.499313006312E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1563722E-03 (-0.8389476E-04) number of electron 319.9999997 magnetization augmentation part 24.2821524 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9032 2.2014 0.9622 0.9622 0.1731 0.2170 free energy = -0.499327776925E+03 energy without entropy= -0.499311451738E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.8495408E-07 (-0.3275321E-05) number of electron 319.9999997 magnetization augmentation part 24.2821524 magnetization free energy = -0.499327776840E+03 energy without entropy= -0.499311683909E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5390 2 -41.5390 3 -44.4922 4 -44.4922 5 -99.8601 6 -96.0203 7 -99.8601 8 -96.0212 9 -79.5982 10 -75.7165 11 -79.5982 12 -75.7165 13 -79.8442 14 -75.3240 15 -79.8442 16 -75.3236 17 -79.1972 18 -76.1582 19 -79.1972 20 -76.1587 21 -79.5850 22 -75.9711 23 -79.5850 24 -75.9711 25 -78.3822 26 -77.0460 27 -78.3822 28 -77.0460 29 -78.7157 30 -76.5235 31 -78.7157 32 -76.5235 33 -77.4758 34 -77.3996 35 -77.4758 36 -77.3998 37 -80.5559 38 -80.5473 39 -80.5559 40 -80.5473 41 -80.4932 42 -80.8276 43 -80.4932 44 -80.8276 45 -81.7567 46 -79.8082 47 -81.7567 48 -79.8082 49 -42.3154 50 -39.5846 51 -42.3154 52 -39.5845 53 -42.1076 54 -40.1325 55 -42.1076 56 -40.1324 57 -42.4283 58 -39.7800 59 -42.4284 60 -39.7801 61 -42.5030 62 -39.7314 63 -42.5030 64 -39.7315 65 -41.1638 66 -39.6359 67 -41.1638 68 -39.6360 69 -40.2409 70 -41.1663 71 -40.2409 72 -41.1663 73 -43.3517 74 -44.1116 75 -43.3517 76 -44.1116 77 -43.8511 78 -43.7244 79 -43.8511 80 -43.7244 81 -43.5374 82 -44.9314 83 -43.5374 84 -44.9314 85 -43.4628 86 -43.8102 87 -43.4628 88 -43.8102 89 -45.5916 90 -43.2111 91 -45.5916 92 -43.2111 93 -45.4830 94 -43.0774 95 -45.4830 96 -43.0774 E-fermi : -1.8446 XC(G=0): -4.3196 alpha+bet : -3.1374 Fermi energy: -1.8446105844 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2907 2.00000 2 -28.2740 2.00000 3 -26.4307 2.00000 4 -26.4239 2.00000 5 -25.6122 2.00000 6 -25.5698 2.00000 7 -25.3485 2.00000 8 -25.3297 2.00000 9 -25.2266 2.00000 10 -25.0488 2.00000 11 -24.9314 2.00000 12 -24.9176 2.00000 13 -24.4740 2.00000 14 -24.4685 2.00000 15 -24.4401 2.00000 16 -24.4202 2.00000 17 -24.1420 2.00000 18 -24.1242 2.00000 19 -24.1152 2.00000 20 -24.0909 2.00000 21 -23.9468 2.00000 22 -23.8366 2.00000 23 -23.4523 2.00000 24 -23.4394 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2.00000 75 -9.9201 2.00000 76 -9.8986 2.00000 77 -9.8906 2.00000 78 -9.7498 2.00000 79 -9.6186 2.00000 80 -9.5655 2.00000 81 -9.5510 2.00000 82 -9.4767 2.00000 83 -9.4384 2.00000 84 -9.3842 2.00000 85 -9.1505 2.00000 86 -8.6882 2.00000 87 -8.6572 2.00000 88 -8.5318 2.00000 89 -8.5213 2.00000 90 -8.3839 2.00000 91 -8.3340 2.00000 92 -8.3025 2.00000 93 -8.2338 2.00000 94 -8.1946 2.00000 95 -8.1552 2.00000 96 -8.1343 2.00000 97 -8.0328 2.00000 98 -8.0129 2.00000 99 -7.8997 2.00000 100 -7.8108 2.00000 101 -7.7858 2.00000 102 -7.7368 2.00000 103 -7.7108 2.00000 104 -7.6950 2.00000 105 -7.6474 2.00000 106 -7.6360 2.00000 107 -7.6040 2.00000 108 -7.5553 2.00000 109 -7.5464 2.00000 110 -7.5229 2.00000 111 -7.5023 2.00000 112 -7.4809 2.00000 113 -7.4584 2.00000 114 -7.2599 2.00000 115 -7.1016 2.00000 116 -6.9596 2.00000 117 -6.7947 2.00000 118 -6.7806 2.00000 119 -6.7062 2.00000 120 -6.6897 2.00000 121 -6.6351 2.00000 122 -6.5993 2.00000 123 -6.5114 2.00000 124 -6.4140 2.00000 125 -6.2792 2.00000 126 -6.1082 2.00000 127 -6.0224 2.00000 128 -5.9955 2.00000 129 -5.9047 2.00000 130 -5.9014 2.00000 131 -5.8728 2.00000 132 -5.8022 2.00000 133 -5.5188 2.00000 134 -5.4476 2.00000 135 -5.2528 2.00000 136 -5.2367 2.00000 137 -4.9980 2.00000 138 -4.9455 2.00000 139 -4.8738 2.00000 140 -4.7136 2.00000 141 -4.5626 2.00000 142 -4.4337 2.00000 143 -4.4061 2.00000 144 -4.3251 2.00000 145 -4.2262 2.00000 146 -4.1743 2.00000 147 -3.9419 2.00000 148 -3.9048 2.00000 149 -3.7827 2.00000 150 -3.7773 2.00000 151 -3.6836 2.00000 152 -3.6827 2.00000 153 -3.4574 2.00000 154 -3.4018 2.00000 155 -2.4904 2.00000 156 -2.4052 2.00000 157 -2.2067 2.00000 158 -2.1232 2.00000 159 -1.9211 1.96946 160 -1.8887 1.78755 161 -1.8412 0.92279 162 -0.7103 0.00000 163 -0.0246 0.00000 164 -0.0210 0.00000 165 0.6491 0.00000 166 0.9763 0.00000 167 1.3986 0.00000 168 1.5569 0.00000 169 1.7341 0.00000 170 1.7458 0.00000 171 2.0577 0.00000 172 2.1229 0.00000 173 2.4243 0.00000 174 2.4656 0.00000 175 2.6411 0.00000 176 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0.516E+02 0.861E+02 0.647E-12 0.213E-13 0.767E-12 -.171E+02 -.516E+02 -.865E+02 0.235E-02 0.138E-01 0.381E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.10113 -0.11107 15.10644 -0.039639 0.018080 0.019898 3.50411 4.83923 15.10644 -0.039639 0.018080 0.019898 6.87045 9.09937 21.21394 0.040408 -0.010214 -0.043740 3.26521 4.14908 21.21394 0.040408 -0.010214 -0.043740 3.13031 8.12244 18.87913 0.084629 0.005770 0.004148 3.86460 1.65317 12.58217 -0.013185 -0.018336 -0.039982 6.73555 3.17215 18.87913 0.084629 0.005770 0.004148 0.25937 6.60347 12.58217 -0.013185 -0.018336 -0.039982 0.77282 2.36841 18.71144 -0.021603 -0.020347 -0.014562 6.42721 7.63326 12.38670 -0.012927 0.007909 0.014410 4.37805 7.31871 18.71144 -0.021603 -0.020347 -0.014562 2.82197 2.68297 12.38670 -0.012927 0.007909 0.014410 3.19343 8.76716 20.28975 -0.026026 0.001575 -0.010605 3.85927 0.60133 11.59583 0.017661 0.000482 0.021964 6.79866 3.81686 20.28975 -0.026026 0.001575 -0.010605 0.25403 5.55163 11.59583 0.017661 0.000482 0.021964 3.02651 9.17519 17.89471 -0.011451 -0.008983 -0.002455 3.62439 1.01680 13.99867 -0.003213 0.005348 0.008742 6.63174 4.22489 17.89471 -0.011451 -0.008983 -0.002455 0.01916 5.96710 13.99867 -0.003213 0.005348 0.008742 1.96832 7.18653 18.89024 0.030685 0.047224 -0.037046 5.21263 2.33661 12.69407 -0.015518 0.000447 -0.003896 5.57356 2.23624 18.89024 0.030685 0.047224 -0.037046 1.60740 7.28691 12.69407 -0.015518 0.000447 -0.003896 1.33568 0.77939 16.36077 -0.022832 0.010312 0.031308 5.39091 8.92770 14.32679 -0.026250 0.005133 -0.033122 4.94091 5.72968 16.36077 -0.022832 0.010312 0.031308 1.78568 3.97741 14.32679 -0.026250 0.005133 -0.033122 2.14515 4.93544 16.88758 0.005533 0.012563 -0.015639 4.84448 4.78634 13.65970 0.029193 -0.015986 -0.001247 5.75038 -0.01485 16.88758 0.005533 0.012563 -0.015639 1.23924 9.73663 13.65970 0.029193 -0.015986 -0.001247 0.54606 7.83388 15.79336 0.019610 -0.003425 0.022019 6.62504 1.92828 14.74074 -0.018965 -0.016681 0.045432 4.15130 2.88358 15.79336 0.019610 -0.003425 0.022019 3.01980 6.87857 14.74074 -0.018965 -0.016681 0.045432 1.13657 0.60344 20.58786 0.001864 0.022338 -0.056623 1.26831 7.92813 21.90665 0.027124 0.001521 0.057828 4.74181 5.55373 20.58786 0.001864 0.022338 -0.056623 4.87354 2.97784 21.90665 0.027124 0.001521 0.057828 1.66315 5.38638 20.78047 -0.028358 0.031584 0.006507 1.96719 2.72304 22.08356 0.001078 0.005644 0.021547 5.26839 0.43608 20.78047 -0.028358 0.031584 0.006507 5.57242 7.67333 22.08356 0.001078 0.005644 0.021547 3.40933 5.12912 23.12040 -0.053852 -0.023043 0.046992 3.20330 3.21012 19.45879 -0.011880 0.012198 0.025306 7.01457 0.17882 23.12040 -0.053852 -0.023043 0.046992 6.80854 8.16042 19.45879 -0.011880 0.012198 0.025306 1.07151 1.41972 17.04790 -0.021294 -0.009712 -0.006591 5.71339 8.41438 13.48987 -0.008764 -0.002279 0.022426 4.67674 6.37002 17.04790 -0.021294 -0.009712 -0.006591 2.10815 3.46408 13.48987 -0.008764 -0.002279 0.022426 1.97109 0.17709 16.79812 0.009974 -0.004559 0.008723 4.71252 9.62247 14.05291 0.017566 -0.025422 0.008095 5.57632 5.12739 16.79812 0.009974 -0.004559 0.008723 1.10729 4.67217 14.05291 0.017566 -0.025422 0.008095 1.39444 4.47506 16.46184 -0.001930 -0.010471 -0.012516 5.72667 5.24632 13.75394 -0.008332 -0.003974 0.017595 4.99967 9.42535 16.46184 -0.001930 -0.010471 -0.012516 2.12144 0.29602 13.75394 -0.008332 -0.003974 0.017595 1.82096 5.84602 17.03115 -0.039084 0.012478 -0.024791 4.98430 3.97691 13.09440 -0.002088 0.011855 -0.004920 5.42620 0.89572 17.03115 -0.039084 0.012478 -0.024791 1.37907 8.92720 13.09440 -0.002088 0.011855 -0.004920 1.50424 7.76954 15.55515 -0.010743 -0.001043 0.000158 6.06816 2.04249 13.85580 0.003414 -0.009648 -0.029746 5.10947 2.81925 15.55515 -0.010743 -0.001043 0.000158 2.46293 6.99278 13.85580 0.003414 -0.009648 -0.029746 0.17447 7.12067 15.16123 0.005429 -0.000200 -0.001538 0.23143 2.45216 14.58829 0.026125 0.012790 -0.014576 3.77970 2.17037 15.16123 0.005429 -0.000200 -0.001538 3.83667 7.40245 14.58829 0.026125 0.012790 -0.014576 0.94584 1.18483 19.77485 0.020491 0.024739 0.022972 1.17335 6.97014 21.67959 -0.002628 -0.009321 0.013639 4.55107 6.13512 19.77485 0.020491 0.024739 0.022972 4.77859 2.01984 21.67959 -0.002628 -0.009321 0.013639 1.95084 0.07303 20.35440 0.041101 0.000389 -0.011897 2.07860 8.19011 21.37067 -0.017939 -0.001592 0.005231 5.55608 5.02332 20.35440 0.041101 0.000389 -0.011897 5.68384 3.23981 21.37067 -0.017939 -0.001592 0.005231 0.86068 4.81751 20.55490 -0.006349 -0.025913 -0.031151 1.13885 3.01098 22.50252 0.000162 -0.002521 -0.012925 4.46592 -0.13278 20.55490 -0.006349 -0.025913 -0.031151 4.74408 7.96127 22.50252 0.000162 -0.002521 -0.012925 1.81963 5.97829 19.97405 -0.013245 0.023875 0.019795 1.69790 1.93073 21.52819 0.005473 -0.019254 0.016376 5.42487 1.02800 19.97405 -0.013245 0.023875 0.019795 5.30314 6.88103 21.52819 0.005473 -0.019254 0.016376 2.61419 5.43501 23.59291 0.030467 0.014905 -0.000938 2.40915 3.14460 18.88012 0.050681 -0.032424 -0.030467 6.21942 0.48472 23.59291 0.030467 0.014905 -0.000938 6.01438 8.09490 18.88012 0.050681 -0.032424 -0.030467 0.31499 -0.36722 23.74633 -0.006121 -0.013787 0.003978 0.40435 7.85173 18.97160 -0.024449 -0.000024 -0.024115 3.92023 4.58307 23.74633 -0.006121 -0.013787 0.003978 4.00958 2.90144 18.97160 -0.024449 -0.000024 -0.024115 ----------------------------------------------------------------------------------- total drift: 0.009182 0.002932 -0.001968 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5415040158 eV energy without entropy= -504.5254110851 energy(sigma->0) = -504.53345755 d Force = 0.3385519E-02[ 0.226E-02, 0.452E-02] d Energy = 0.3219831E-02 0.166E-03 d Force =-0.2565824E+01[-0.256E+01,-0.257E+01] d Ewald =-0.2565823E+01-0.172E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003220 1 .order -0.003386 -0.004516 -0.002255 (g-gl).g = 0.120E-01 g.g = 0.124E-01 gl.gl = 0.186E-01 g(Force) = 0.124E-01 g(Stress)= 0.000E+00 ortho = 0.154E-02 gamma = 0.64415 trial = 0.33769 opt step = 0.67465 (harmonic = 0.67465) maximal distance =0.00763006 next E = -504.542795 (d E = -0.00451) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3581519E-03 (-0.7903761E-01) number of electron 319.9999998 magnetization augmentation part 24.2822340 magnetization free energy = -0.499328135077E+03 energy without entropy= -0.499311928445E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1513182E-02 (-0.1667525E-02) number of electron 319.9999998 magnetization augmentation part 24.2835206 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1332 1.1332 free energy = -0.499329648259E+03 energy without entropy= -0.499313677519E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.4876957E-04 (-0.4579008E-04) number of electron 319.9999998 magnetization augmentation part 24.2835206 magnetization free energy = -0.499329599490E+03 energy without entropy= -0.499312380490E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5396 2 -41.5396 3 -44.4976 4 -44.4976 5 -99.8587 6 -96.0183 7 -99.8587 8 -96.0168 9 -79.6042 10 -75.6944 11 -79.6042 12 -75.6975 13 -79.8383 14 -75.3259 15 -79.8383 16 -75.3218 17 -79.1898 18 -76.1619 19 -79.1898 20 -76.1616 21 -79.5848 22 -75.9705 23 -79.5848 24 -75.9678 25 -78.3796 26 -77.0451 27 -78.3796 28 -77.0452 29 -78.7161 30 -76.5190 31 -78.7161 32 -76.5188 33 -77.4749 34 -77.4054 35 -77.4750 36 -77.4053 37 -80.5636 38 -80.5528 39 -80.5636 40 -80.5528 41 -80.4939 42 -80.8267 43 -80.4939 44 -80.8267 45 -81.7584 46 -79.8131 47 -81.7584 48 -79.8131 49 -42.3110 50 -39.5779 51 -42.3110 52 -39.5784 53 -42.1052 54 -40.1226 55 -42.1052 56 -40.1225 57 -42.4309 58 -39.7710 59 -42.4309 60 -39.7711 61 -42.5091 62 -39.7151 63 -42.5091 64 -39.7145 65 -41.1626 66 -39.6587 67 -41.1627 68 -39.6582 69 -40.2314 70 -41.1752 71 -40.2316 72 -41.1752 73 -43.3629 74 -44.1184 75 -43.3629 76 -44.1184 77 -43.8613 78 -43.7321 79 -43.8613 80 -43.7321 81 -43.5349 82 -44.9220 83 -43.5349 84 -44.9220 85 -43.4696 86 -43.8042 87 -43.4696 88 -43.8042 89 -45.5943 90 -43.2296 91 -45.5943 92 -43.2296 93 -45.4844 94 -43.0966 95 -45.4844 96 -43.0966 E-fermi : -1.8417 XC(G=0): -4.3235 alpha+bet : -3.1374 Fermi energy: -1.8416658241 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2846 2.00000 2 -28.2678 2.00000 3 -26.4321 2.00000 4 -26.4254 2.00000 5 -25.6115 2.00000 6 -25.5681 2.00000 7 -25.3539 2.00000 8 -25.3321 2.00000 9 -25.2305 2.00000 10 -25.0559 2.00000 11 -24.9361 2.00000 12 -24.9228 2.00000 13 -24.4838 2.00000 14 -24.4779 2.00000 15 -24.4372 2.00000 16 -24.4173 2.00000 17 -24.1347 2.00000 18 -24.1247 2.00000 19 -24.1176 2.00000 20 -24.0978 2.00000 21 -23.9370 2.00000 22 -23.8306 2.00000 23 -23.4553 2.00000 24 -23.4427 2.00000 25 -23.1348 2.00000 26 -23.1195 2.00000 27 -22.1889 2.00000 28 -22.1798 2.00000 29 -21.8541 2.00000 30 -21.8510 2.00000 31 -21.5709 2.00000 32 -21.4848 2.00000 33 -21.2075 2.00000 34 -21.1136 2.00000 35 -20.3390 2.00000 36 -20.3109 2.00000 37 -20.2813 2.00000 38 -20.2392 2.00000 39 -20.1332 2.00000 40 -20.0417 2.00000 41 -14.6244 2.00000 42 -14.2955 2.00000 43 -14.2769 2.00000 44 -14.2020 2.00000 45 -13.6388 2.00000 46 -13.4770 2.00000 47 -13.2857 2.00000 48 -13.2213 2.00000 49 -13.1453 2.00000 50 -12.8305 2.00000 51 -12.7733 2.00000 52 -12.6679 2.00000 53 -12.5554 2.00000 54 -12.5263 2.00000 55 -11.8683 2.00000 56 -11.6976 2.00000 57 -11.5815 2.00000 58 -11.4579 2.00000 59 -11.3779 2.00000 60 -11.3437 2.00000 61 -11.2890 2.00000 62 -11.2678 2.00000 63 -11.1743 2.00000 64 -10.9818 2.00000 65 -10.8395 2.00000 66 -10.8369 2.00000 67 -10.6158 2.00000 68 -10.5933 2.00000 69 -10.4822 2.00000 70 -10.3354 2.00000 71 -10.2060 2.00000 72 -10.0835 2.00000 73 -10.0132 2.00000 74 -9.9863 2.00000 75 -9.9218 2.00000 76 -9.9014 2.00000 77 -9.8940 2.00000 78 -9.7461 2.00000 79 -9.6115 2.00000 80 -9.5686 2.00000 81 -9.5547 2.00000 82 -9.4752 2.00000 83 -9.4410 2.00000 84 -9.3810 2.00000 85 -9.1477 2.00000 86 -8.6887 2.00000 87 -8.6524 2.00000 88 -8.5323 2.00000 89 -8.5218 2.00000 90 -8.3848 2.00000 91 -8.3338 2.00000 92 -8.3014 2.00000 93 -8.2337 2.00000 94 -8.1940 2.00000 95 -8.1539 2.00000 96 -8.1319 2.00000 97 -8.0326 2.00000 98 -8.0141 2.00000 99 -7.8977 2.00000 100 -7.8110 2.00000 101 -7.7856 2.00000 102 -7.7389 2.00000 103 -7.7110 2.00000 104 -7.6987 2.00000 105 -7.6477 2.00000 106 -7.6321 2.00000 107 -7.6072 2.00000 108 -7.5556 2.00000 109 -7.5475 2.00000 110 -7.5197 2.00000 111 -7.5032 2.00000 112 -7.4791 2.00000 113 -7.4561 2.00000 114 -7.2565 2.00000 115 -7.0991 2.00000 116 -6.9567 2.00000 117 -6.7938 2.00000 118 -6.7809 2.00000 119 -6.7047 2.00000 120 -6.6885 2.00000 121 -6.6357 2.00000 122 -6.6030 2.00000 123 -6.5093 2.00000 124 -6.4122 2.00000 125 -6.2813 2.00000 126 -6.1077 2.00000 127 -6.0218 2.00000 128 -5.9954 2.00000 129 -5.9013 2.00000 130 -5.8991 2.00000 131 -5.8715 2.00000 132 -5.8006 2.00000 133 -5.5177 2.00000 134 -5.4455 2.00000 135 -5.2503 2.00000 136 -5.2346 2.00000 137 -4.9968 2.00000 138 -4.9454 2.00000 139 -4.8743 2.00000 140 -4.7148 2.00000 141 -4.5638 2.00000 142 -4.4327 2.00000 143 -4.4046 2.00000 144 -4.3256 2.00000 145 -4.2267 2.00000 146 -4.1718 2.00000 147 -3.9399 2.00000 148 -3.9022 2.00000 149 -3.7750 2.00000 150 -3.7727 2.00000 151 -3.6802 2.00000 152 -3.6796 2.00000 153 -3.4532 2.00000 154 -3.3965 2.00000 155 -2.4836 2.00000 156 -2.3978 2.00000 157 -2.2064 2.00000 158 -2.1215 2.00000 159 -1.9164 1.96549 160 -1.8837 1.76566 161 -1.8432 1.03531 162 -0.7089 0.00000 163 -0.0273 0.00000 164 -0.0268 0.00000 165 0.6448 0.00000 166 0.9752 0.00000 167 1.3978 0.00000 168 1.5534 0.00000 169 1.7349 0.00000 170 1.7430 0.00000 171 2.0550 0.00000 172 2.1227 0.00000 173 2.4201 0.00000 174 2.4653 0.00000 175 2.6413 0.00000 176 2.7071 0.00000 177 2.7625 0.00000 178 2.8268 0.00000 179 2.9763 0.00000 180 3.0504 0.00000 181 3.0892 0.00000 182 3.1393 0.00000 183 3.1446 0.00000 184 3.3276 0.00000 185 3.3380 0.00000 186 3.4685 0.00000 187 3.5242 0.00000 188 3.6129 0.00000 189 3.6339 0.00000 190 3.7787 0.00000 191 3.7870 0.00000 192 3.9909 0.00000 193 4.0018 0.00000 194 4.1700 0.00000 195 4.2008 0.00000 196 4.2230 0.00000 197 4.2567 0.00000 198 4.3614 0.00000 199 4.4828 0.00000 200 4.4906 0.00000 201 4.6038 0.00000 202 4.7500 0.00000 203 4.9285 0.00000 204 4.9628 0.00000 205 4.9836 0.00000 206 5.0019 0.00000 207 5.1000 0.00000 208 5.1849 0.00000 209 5.2981 0.00000 210 5.3141 0.00000 211 5.3614 0.00000 212 5.4173 0.00000 213 5.4798 0.00000 214 5.5581 0.00000 215 5.5839 0.00000 216 5.6411 0.00000 217 5.6796 0.00000 218 5.7130 0.00000 219 5.7736 0.00000 220 5.8137 0.00000 221 5.8369 0.00000 222 5.8841 0.00000 223 5.9484 0.00000 224 6.0230 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2783 2.00000 2 -28.2698 2.00000 3 -26.4303 2.00000 4 -26.4269 2.00000 5 -25.6012 2.00000 6 -25.5795 2.00000 7 -25.3514 2.00000 8 -25.3407 2.00000 9 -25.1894 2.00000 10 -25.0982 2.00000 11 -24.9460 2.00000 12 -24.9379 2.00000 13 -24.5322 2.00000 14 -24.5252 2.00000 15 -24.4316 2.00000 16 -24.4215 2.00000 17 -24.1763 2.00000 18 -24.1699 2.00000 19 -24.0202 2.00000 20 -23.9969 2.00000 21 -23.8991 2.00000 22 -23.8321 2.00000 23 -23.4555 2.00000 24 -23.4491 2.00000 25 -23.1298 2.00000 26 -23.1219 2.00000 27 -22.1844 2.00000 28 -22.1795 2.00000 29 -21.8757 2.00000 30 -21.8727 2.00000 31 -21.5318 2.00000 32 -21.4872 2.00000 33 -21.1810 2.00000 34 -21.1371 2.00000 35 -20.3211 2.00000 36 -20.3082 2.00000 37 -20.2906 2.00000 38 -20.2682 2.00000 39 -20.1023 2.00000 40 -20.0570 2.00000 41 -14.6018 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-.121E+02 0.391E+02 -.222E+02 0.831E+01 -.633E+01 0.242E+01 0.376E+01 0.148E-03 -.562E-03 -.214E-01 ----------------------------------------------------------------------------------------------- 0.172E+02 0.515E+02 0.937E+02 0.497E-12 0.298E-12 0.259E-11 -.173E+02 -.512E+02 -.871E+02 0.160E+00 -.276E+00 -.653E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.10233 -0.11033 15.10651 -0.037126 0.010369 0.021883 3.50290 4.83997 15.10651 -0.037126 0.010369 0.021883 6.87156 9.09996 21.21340 0.035572 -0.018382 -0.044757 3.26632 4.14966 21.21340 0.035572 -0.018382 -0.044757 3.13079 8.12234 18.87840 0.066594 0.081204 -0.007487 3.86550 1.65176 12.58200 -0.099025 0.086513 -0.014035 6.73603 3.17205 18.87840 0.066594 0.081204 -0.007487 0.26027 6.60205 12.58200 -0.099025 0.086513 -0.014035 0.77310 2.36875 18.71082 -0.014645 -0.021920 -0.010137 6.42640 7.63299 12.38610 0.033215 -0.036417 0.018631 4.37834 7.31905 18.71082 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0.081126 1.07054 1.42018 17.04953 -0.017253 -0.023033 -0.022417 5.71216 8.41384 13.48997 -0.004335 -0.008485 0.024366 4.67578 6.37047 17.04953 -0.017253 -0.023033 -0.022417 2.10692 3.46355 13.48997 -0.004335 -0.008485 0.024366 1.97047 0.17805 16.79862 0.012706 -0.011129 0.008951 4.71119 9.62186 14.05307 0.035826 -0.044173 0.020121 5.57570 5.12834 16.79862 0.012706 -0.011129 0.008951 1.10595 4.67157 14.05307 0.035826 -0.044173 0.020121 1.39380 4.47384 16.46119 -0.006862 -0.012698 -0.015023 5.72714 5.24604 13.75441 -0.025894 -0.010899 0.017518 4.99904 9.42413 16.46119 -0.006862 -0.012698 -0.015023 2.12191 0.29575 13.75441 -0.025894 -0.010899 0.017518 1.81668 5.84682 17.02749 -0.043094 0.025259 -0.022765 4.98423 3.97558 13.09492 -0.010746 0.045777 0.018548 5.42191 0.89653 17.02749 -0.043094 0.025259 -0.022765 1.37900 8.92588 13.09492 -0.010746 0.045777 0.018548 1.50531 7.76973 15.55717 -0.017458 0.002543 -0.002219 6.06843 2.04219 13.85675 -0.008002 -0.000690 -0.059382 5.11055 2.81944 15.55717 -0.017458 0.002543 -0.002219 2.46319 6.99249 13.85675 -0.008002 -0.000690 -0.059382 0.17568 7.12078 15.16071 0.011857 0.014285 0.012645 0.23149 2.45131 14.58849 0.042761 0.028195 -0.023351 3.78092 2.17049 15.16071 0.011857 0.014285 0.012645 3.83673 7.40160 14.58849 0.042761 0.028195 -0.023351 0.94650 1.18413 19.77562 0.021977 0.028316 0.013208 1.17385 6.97038 21.68340 0.000432 -0.016390 0.004854 4.55173 6.13443 19.77562 0.021977 0.028316 0.013208 4.77909 2.02008 21.68340 0.000432 -0.016390 0.004854 1.95200 0.07360 20.35608 0.065842 -0.016383 -0.025420 2.07848 8.19026 21.37026 -0.000419 -0.002159 -0.002861 5.55724 5.02389 20.35608 0.065842 -0.016383 -0.025420 5.68372 3.23996 21.37026 -0.000419 -0.002159 -0.002861 0.86323 4.81885 20.55302 -0.008283 -0.026429 -0.021579 1.13760 3.01041 22.50123 0.023464 -0.003479 -0.019846 4.46846 -0.13145 20.55302 -0.008283 -0.026429 -0.021579 4.74284 7.96070 22.50123 0.023464 -0.003479 -0.019846 1.82116 5.97946 19.97368 -0.007009 0.038180 0.009246 1.69847 1.92994 21.52804 0.013436 -0.003928 0.025524 5.42639 1.02917 19.97368 -0.007009 0.038180 0.009246 5.30370 6.88023 21.52804 0.013436 -0.003928 0.025524 2.61680 5.43816 23.59337 0.014421 0.017801 0.006993 2.40976 3.14478 18.87893 0.011853 -0.034275 -0.055655 6.22203 0.48786 23.59337 0.014421 0.017801 0.006993 6.01499 8.09507 18.87893 0.011853 -0.034275 -0.055655 0.31306 -0.37105 23.74770 -0.006523 -0.010899 0.002970 0.40265 7.85091 18.96977 0.015537 -0.010473 -0.045144 3.91829 4.57924 23.74770 -0.006523 -0.010899 0.002970 4.00788 2.90062 18.96977 0.015537 -0.010473 -0.045144 ----------------------------------------------------------------------------------- total drift: 0.023915 0.026243 0.013332 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5427875193 eV energy without entropy= -504.5255685201 energy(sigma->0) = -504.53417802 d Force = 0.1190843E-02[ 0.131E-03, 0.225E-02] d Energy = 0.1283504E-02-0.927E-04 d Force =-0.2549075E+01[-0.254E+01,-0.255E+01] d Ewald =-0.2549076E+01 0.797E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3163020E-02 (-0.7639011E-01) number of electron 319.9999998 magnetization augmentation part 24.2915941 magnetization free energy = -0.499332811279E+03 energy without entropy= -0.499319174250E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.5786518E-02 (-0.2043499E-02) number of electron 319.9999998 magnetization augmentation part 24.2495106 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2450 0.2450 free energy = -0.499338597797E+03 energy without entropy= -0.499317680712E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.4608079E-02 (-0.1688652E-02) number of electron 319.9999998 magnetization augmentation part 24.2872336 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5461 0.9046 0.1876 free energy = -0.499333989718E+03 energy without entropy= -0.499319108463E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1079648E-03 (-0.8997578E-03) number of electron 319.9999998 magnetization augmentation part 24.2894111 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5453 1.1499 0.1931 0.2931 free energy = -0.499334097683E+03 energy without entropy= -0.499319762177E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.3877029E-03 (-0.3867410E-03) number of electron 319.9999998 magnetization augmentation part 24.2824278 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8799 2.1230 0.9754 0.1965 0.2249 free energy = -0.499333709980E+03 energy without entropy= -0.499317256640E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.2242668E-04 (-0.9051332E-04) number of electron 319.9999998 magnetization augmentation part 24.2824278 magnetization free energy = -0.499333687553E+03 energy without entropy= -0.499317643404E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5473 2 -41.5474 3 -44.5036 4 -44.5036 5 -99.8556 6 -96.0217 7 -99.8556 8 -96.0177 9 -79.6058 10 -75.7015 11 -79.6058 12 -75.7044 13 -79.8381 14 -75.3268 15 -79.8381 16 -75.3229 17 -79.1918 18 -76.1629 19 -79.1918 20 -76.1613 21 -79.5710 22 -75.9728 23 -79.5710 24 -75.9703 25 -78.3787 26 -77.0538 27 -78.3787 28 -77.0541 29 -78.7180 30 -76.5230 31 -78.7180 32 -76.5227 33 -77.4754 34 -77.4108 35 -77.4756 36 -77.4103 37 -80.5681 38 -80.5555 39 -80.5681 40 -80.5555 41 -80.4919 42 -80.8219 43 -80.4919 44 -80.8219 45 -81.7532 46 -79.8187 47 -81.7532 48 -79.8187 49 -42.3178 50 -39.5885 51 -42.3178 52 -39.5891 53 -42.1005 54 -40.1384 55 -42.1005 56 -40.1383 57 -42.4285 58 -39.7758 59 -42.4285 60 -39.7758 61 -42.5024 62 -39.7238 63 -42.5024 64 -39.7232 65 -41.1659 66 -39.6642 67 -41.1661 68 -39.6635 69 -40.2314 70 -41.1687 71 -40.2316 72 -41.1685 73 -43.3821 74 -44.1182 75 -43.3822 76 -44.1182 77 -43.8527 78 -43.7337 79 -43.8527 80 -43.7337 81 -43.5338 82 -44.9200 83 -43.5338 84 -44.9200 85 -43.4624 86 -43.7971 87 -43.4624 88 -43.7971 89 -45.5991 90 -43.2335 91 -45.5991 92 -43.2335 93 -45.4781 94 -43.0945 95 -45.4781 96 -43.0945 E-fermi : -1.8423 XC(G=0): -4.3253 alpha+bet : -3.1374 Fermi energy: -1.8422539685 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2847 2.00000 2 -28.2679 2.00000 3 -26.4291 2.00000 4 -26.4224 2.00000 5 -25.6097 2.00000 6 -25.5661 2.00000 7 -25.3540 2.00000 8 -25.3309 2.00000 9 -25.2302 2.00000 10 -25.0584 2.00000 11 -24.9357 2.00000 12 -24.9229 2.00000 13 -24.4877 2.00000 14 -24.4811 2.00000 15 -24.4386 2.00000 16 -24.4185 2.00000 17 -24.1383 2.00000 18 -24.1256 2.00000 19 -24.1168 2.00000 20 -24.0957 2.00000 21 -23.9358 2.00000 22 -23.8282 2.00000 23 -23.4543 2.00000 24 -23.4415 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2.00000 126 -6.1044 2.00000 127 -6.0256 2.00000 128 -5.9898 2.00000 129 -5.9029 2.00000 130 -5.8992 2.00000 131 -5.8715 2.00000 132 -5.7968 2.00000 133 -5.5186 2.00000 134 -5.4466 2.00000 135 -5.2500 2.00000 136 -5.2347 2.00000 137 -4.9983 2.00000 138 -4.9477 2.00000 139 -4.8787 2.00000 140 -4.7204 2.00000 141 -4.5700 2.00000 142 -4.4377 2.00000 143 -4.4083 2.00000 144 -4.3284 2.00000 145 -4.2295 2.00000 146 -4.1763 2.00000 147 -3.9428 2.00000 148 -3.9065 2.00000 149 -3.7776 2.00000 150 -3.7747 2.00000 151 -3.6816 2.00000 152 -3.6806 2.00000 153 -3.4550 2.00000 154 -3.3985 2.00000 155 -2.4859 2.00000 156 -2.4006 2.00000 157 -2.2078 2.00000 158 -2.1233 2.00000 159 -1.9189 1.96979 160 -1.8864 1.78847 161 -1.8386 0.91870 162 -0.6990 0.00000 163 -0.0265 0.00000 164 -0.0256 0.00000 165 0.6496 0.00000 166 0.9782 0.00000 167 1.4022 0.00000 168 1.5558 0.00000 169 1.7423 0.00000 170 1.7444 0.00000 171 2.0544 0.00000 172 2.1210 0.00000 173 2.4193 0.00000 174 2.4680 0.00000 175 2.6438 0.00000 176 2.7046 0.00000 177 2.7637 0.00000 178 2.8301 0.00000 179 2.9762 0.00000 180 3.0531 0.00000 181 3.0828 0.00000 182 3.1449 0.00000 183 3.1483 0.00000 184 3.3294 0.00000 185 3.3425 0.00000 186 3.4703 0.00000 187 3.5219 0.00000 188 3.6150 0.00000 189 3.6302 0.00000 190 3.7818 0.00000 191 3.7864 0.00000 192 3.9934 0.00000 193 4.0021 0.00000 194 4.1700 0.00000 195 4.2003 0.00000 196 4.2236 0.00000 197 4.2590 0.00000 198 4.3594 0.00000 199 4.4795 0.00000 200 4.4898 0.00000 201 4.6042 0.00000 202 4.7508 0.00000 203 4.9306 0.00000 204 4.9586 0.00000 205 4.9837 0.00000 206 5.0014 0.00000 207 5.0981 0.00000 208 5.1864 0.00000 209 5.2948 0.00000 210 5.3157 0.00000 211 5.3613 0.00000 212 5.4139 0.00000 213 5.4767 0.00000 214 5.5574 0.00000 215 5.5798 0.00000 216 5.6393 0.00000 217 5.6752 0.00000 218 5.7097 0.00000 219 5.7726 0.00000 220 5.8136 0.00000 221 5.8346 0.00000 222 5.8840 0.00000 223 5.9432 0.00000 224 6.0232 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 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103 -7.7679 2.00000 104 -7.7231 2.00000 105 -7.7017 2.00000 106 -7.6163 2.00000 107 -7.5996 2.00000 108 -7.5523 2.00000 109 -7.5367 2.00000 110 -7.5185 2.00000 111 -7.4620 2.00000 112 -7.4561 2.00000 113 -7.4308 2.00000 114 -7.3684 2.00000 115 -7.0206 2.00000 116 -6.9860 2.00000 117 -6.7953 2.00000 118 -6.7803 2.00000 119 -6.6885 2.00000 120 -6.6649 2.00000 121 -6.6637 2.00000 122 -6.6305 2.00000 123 -6.3947 2.00000 124 -6.3886 2.00000 125 -6.2337 2.00000 126 -6.1473 2.00000 127 -6.1094 2.00000 128 -6.0634 2.00000 129 -5.9121 2.00000 130 -5.9048 2.00000 131 -5.8822 2.00000 132 -5.8787 2.00000 133 -5.5475 2.00000 134 -5.4911 2.00000 135 -5.2372 2.00000 136 -5.2200 2.00000 137 -4.9974 2.00000 138 -4.9756 2.00000 139 -4.8734 2.00000 140 -4.7994 2.00000 141 -4.5294 2.00000 142 -4.4741 2.00000 143 -4.3469 2.00000 144 -4.3087 2.00000 145 -4.2402 2.00000 146 -4.2325 2.00000 147 -3.9298 2.00000 148 -3.9240 2.00000 149 -3.7679 2.00000 150 -3.7562 2.00000 151 -3.6998 2.00000 152 -3.6951 2.00000 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2.41051 3.14446 18.87701 -0.003340 -0.028768 -0.048576 6.22471 0.49110 23.59390 -0.000927 0.021963 0.018845 6.01574 8.09475 18.87701 -0.003340 -0.028768 -0.048576 0.31113 -0.37485 23.74905 -0.010788 -0.009245 0.002306 0.40125 7.84998 18.96740 0.026520 -0.003568 -0.031853 3.91636 4.57545 23.74905 -0.010788 -0.009245 0.002306 4.00649 2.89969 18.96740 0.026520 -0.003568 -0.031853 ----------------------------------------------------------------------------------- total drift: 0.012819 0.005362 -0.000200 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5461445918 eV energy without entropy= -504.5301004424 energy(sigma->0) = -504.53812252 d Force = 0.3397612E-02[ 0.271E-02, 0.409E-02] d Energy = 0.3357073E-02 0.405E-04 d Force = 0.3533346E+00[ 0.362E+00, 0.344E+00] d Ewald = 0.3533340E+00 0.667E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003357 1 .order -0.003398 -0.004089 -0.002706 (g-gl).g = 0.136E-01 g.g = 0.136E-01 gl.gl = 0.124E-01 g(Force) = 0.136E-01 g(Stress)= 0.000E+00 ortho = 0.390E-03 gamma = 1.09549 trial = 0.29220 opt step = 0.86356 (harmonic = 0.86356) maximal distance =0.01090140 next E = -504.548831 (d E = -0.00604) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7914479E-03 (-0.2924698E+00) number of electron 320.0000001 magnetization augmentation part 24.2824304 magnetization free energy = -0.499332918532E+03 energy without entropy= -0.499316374113E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5359087E-02 (-0.5826410E-02) number of electron 320.0000001 magnetization augmentation part 24.2930815 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8499 0.8499 free energy = -0.499338277619E+03 energy without entropy= -0.499324706866E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1966285E-02 (-0.2449778E-03) number of electron 320.0000000 magnetization augmentation part 24.2583480 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6176 0.9954 0.2398 free energy = -0.499340243904E+03 energy without entropy= -0.499319279505E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2509761E-02 (-0.1272321E-03) number of electron 320.0000001 magnetization augmentation part 24.2904118 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0214 1.9098 0.9612 0.1932 free energy = -0.499337734143E+03 energy without entropy= -0.499323183959E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1056607E-03 (-0.8204227E-04) number of electron 320.0000000 magnetization augmentation part 24.2843615 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0646 2.2143 0.9261 0.9261 0.1918 free energy = -0.499337628483E+03 energy without entropy= -0.499321293803E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7818227E-05 (-0.1536324E-04) number of electron 320.0000000 magnetization augmentation part 24.2843615 magnetization free energy = -0.499337636301E+03 energy without entropy= -0.499321602991E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5587 2 -41.5587 3 -44.5155 4 -44.5155 5 -99.8523 6 -96.0156 7 -99.8523 8 -96.0148 9 -79.6132 10 -75.7100 11 -79.6132 12 -75.7117 13 -79.8401 14 -75.3169 15 -79.8401 16 -75.3146 17 -79.1983 18 -76.1525 19 -79.1983 20 -76.1523 21 -79.5447 22 -75.9676 23 -79.5447 24 -75.9661 25 -78.3768 26 -77.0688 27 -78.3768 28 -77.0689 29 -78.7204 30 -76.5232 31 -78.7204 32 -76.5230 33 -77.4751 34 -77.4143 35 -77.4751 36 -77.4142 37 -80.5793 38 -80.5645 39 -80.5793 40 -80.5645 41 -80.4894 42 -80.8161 43 -80.4894 44 -80.8161 45 -81.7479 46 -79.8283 47 -81.7479 48 -79.8283 49 -42.3359 50 -39.6063 51 -42.3359 52 -39.6066 53 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5.43037 1.03403 19.97302 0.008567 0.073855 -0.012635 5.30586 6.87783 21.52867 0.025529 0.033666 0.043708 2.62472 5.44774 23.59495 -0.048097 0.035596 0.052109 2.41197 3.14384 18.87327 -0.031518 -0.018395 -0.034229 6.22995 0.49744 23.59495 -0.048097 0.035596 0.052109 6.01720 8.09413 18.87327 -0.031518 -0.018395 -0.034229 0.30736 -0.38227 23.75170 -0.011850 -0.011856 0.012197 0.39852 7.84817 18.96275 0.045795 0.010171 -0.004952 3.91259 4.56803 23.75170 -0.011850 -0.011856 0.012197 4.00376 2.89787 18.96275 0.045795 0.010171 -0.004952 ----------------------------------------------------------------------------------- total drift: 0.017723 -0.002838 0.003808 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5486748045 eV energy without entropy= -504.5326414942 energy(sigma->0) = -504.54065815 d Force = 0.2479283E-02[-0.332E-03, 0.529E-02] d Energy = 0.2530213E-02-0.509E-04 d Force = 0.7434572E+00[ 0.778E+00, 0.709E+00] d Ewald = 0.7434544E+00 0.273E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2258295E-02 (-0.8258913E-01) number of electron 320.0000004 magnetization augmentation part 24.2855720 magnetization free energy = -0.499339886777E+03 energy without entropy= -0.499324298443E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1893161E-02 (-0.1963789E-02) number of electron 320.0000004 magnetization augmentation part 24.2771479 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6940 0.6940 free energy = -0.499341779938E+03 energy without entropy= -0.499324310699E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1084810E-02 (-0.2420114E-02) number of electron 320.0000004 magnetization augmentation part 24.2953342 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6936 1.1359 0.2514 free energy = -0.499342864748E+03 energy without entropy= -0.499330567329E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.1452009E-02 (-0.1485823E-03) number of electron 320.0000004 magnetization augmentation part 24.2832808 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6655 1.2353 0.4696 0.2916 free energy = -0.499341412739E+03 energy without entropy= -0.499325155847E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.6838159E-04 (-0.3060194E-03) number of electron 320.0000004 magnetization augmentation part 24.2907775 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8650 2.0190 0.9809 0.2568 0.2033 free energy = -0.499341481121E+03 energy without entropy= -0.499327276453E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9925736E-04 (-0.1718630E-04) number of electron 320.0000004 magnetization augmentation part 24.2907775 magnetization free energy = -0.499341381863E+03 energy without entropy= -0.499324890518E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at 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(eV/Angst) ----------------------------------------------------------------------------------- -0.10897 -0.10707 15.10817 0.011103 -0.014267 0.010143 3.49626 4.84323 15.10817 0.011103 -0.014267 0.010143 6.87778 9.10096 21.20872 -0.005019 -0.011448 -0.001957 3.27255 4.15067 21.20872 -0.005019 -0.011448 -0.001957 3.13496 8.12611 18.87582 -0.070424 -0.008601 0.005998 3.86300 1.65059 12.57995 0.009030 -0.018292 0.028207 6.74019 3.17581 18.87582 -0.070424 -0.008601 0.005998 0.25776 6.60089 12.57995 0.009030 -0.018292 0.028207 0.77389 2.36888 18.70790 0.030890 0.021806 0.009829 6.42510 7.62990 12.38502 -0.023531 0.006755 -0.002880 4.37912 7.31917 18.70790 0.030890 0.021806 0.009829 2.81986 2.67961 12.38502 -0.023531 0.006755 -0.002880 3.19267 8.77484 20.28601 0.046210 0.003317 -0.034440 3.86223 0.59632 11.59616 -0.006644 0.000516 0.010265 6.79790 3.82454 20.28601 0.046210 0.003317 -0.034440 0.25700 5.54662 11.59616 -0.006644 0.000516 0.010265 3.02300 9.17386 17.88760 0.057636 0.021320 -0.004615 3.62323 1.01682 13.99903 -0.005297 0.005723 0.000782 6.62824 4.22357 17.88760 0.057636 0.021320 -0.004615 0.01799 5.96711 13.99903 -0.005297 0.005723 0.000782 1.97325 7.19169 18.89014 -0.019421 -0.010338 -0.026964 5.21010 2.33451 12.69365 0.009825 0.014544 -0.016311 5.57849 2.24140 18.89014 -0.019421 -0.010338 -0.026964 1.60486 7.28481 12.69365 0.009825 0.014544 -0.016311 1.32559 0.77997 16.36849 0.004478 -0.025506 -0.005927 5.38279 8.92158 14.32809 0.037919 -0.025868 -0.001262 4.93083 5.73026 16.36849 0.004478 -0.025506 -0.005927 1.77756 3.97128 14.32809 0.037919 -0.025868 -0.001262 2.13612 4.94344 16.87881 -0.036111 0.020759 -0.010906 4.84747 4.77999 13.66708 -0.031792 0.011270 0.030012 5.74136 -0.00685 16.87881 -0.036111 0.020759 -0.010906 1.24224 9.73029 13.66708 -0.031792 0.011270 0.030012 0.54970 7.83202 15.79914 -0.026069 -0.022115 0.007135 6.62298 1.92954 14.74223 0.052559 0.005258 0.023278 4.15493 2.88173 15.79914 -0.026069 -0.022115 0.007135 3.01774 6.87984 14.74223 0.052559 0.005258 0.023278 1.14165 0.60473 20.58847 0.043462 -0.049753 0.027648 1.27505 7.93083 21.91666 0.000819 -0.010632 0.026995 4.74688 5.55503 20.58847 0.043462 -0.049753 0.027648 4.88029 2.98053 21.91666 0.000819 -0.010632 0.026995 1.67040 5.39410 20.77868 -0.038981 -0.021981 -0.004968 1.96648 2.72434 22.08139 0.009258 -0.026000 -0.010380 5.27564 0.44381 20.77868 -0.038981 -0.021981 -0.004968 5.57172 7.67463 22.08139 0.009258 -0.026000 -0.010380 3.41151 5.11920 23.12654 -0.003254 -0.026753 -0.026374 3.20314 3.21356 19.45258 0.022931 -0.015970 -0.025134 7.01675 0.16890 23.12654 -0.003254 -0.026753 -0.026374 6.80838 8.16385 19.45258 0.022931 -0.015970 -0.025134 1.06539 1.42114 17.05505 -0.035716 0.011186 0.021799 5.70723 8.41123 13.49181 -0.003496 -0.017935 -0.000369 4.67062 6.37143 17.05505 -0.035716 0.011186 0.021799 2.10199 3.46093 13.49181 -0.003496 -0.017935 -0.000369 1.96842 0.18137 16.80074 -0.010885 0.004474 -0.001914 4.70780 9.61734 14.05463 -0.033036 0.021180 -0.015316 5.57366 5.13166 16.80074 -0.010885 0.004474 -0.001914 1.10257 4.66704 14.05463 -0.033036 0.021180 -0.015316 1.39122 4.46854 16.45790 0.007875 -0.003572 -0.004533 5.72750 5.24432 13.75737 0.008762 -0.007460 0.019146 4.99646 9.41883 16.45790 0.007875 -0.003572 -0.004533 2.12226 0.29403 13.75737 0.008762 -0.007460 0.019146 1.79789 5.85125 17.01211 -0.019124 -0.006159 -0.028481 4.98345 3.97326 13.09788 0.012034 -0.003126 -0.010239 5.40313 0.90095 17.01211 -0.019124 -0.006159 -0.028481 1.37821 8.92355 13.09788 0.012034 -0.003126 -0.010239 1.50855 7.77068 15.56448 -0.001663 0.011641 -0.015905 6.06869 2.04110 13.85630 -0.016264 0.005371 -0.033591 5.11378 2.82038 15.56448 -0.001663 0.011641 -0.015905 2.46346 6.99140 13.85630 -0.016264 0.005371 -0.033591 0.18113 7.12224 15.15976 0.007938 0.005631 0.018175 0.23350 2.44937 14.58792 -0.030083 -0.011576 -0.001414 3.78636 2.17194 15.15976 0.007938 0.005631 0.018175 3.83873 7.39967 14.58792 -0.030083 -0.011576 -0.001414 0.95034 1.18392 19.77847 0.016206 0.060099 -0.056619 1.17594 6.97070 21.69797 0.015552 0.022223 -0.007603 4.55557 6.13422 19.77847 0.016206 0.060099 -0.056619 4.78117 2.02041 21.69797 0.015552 0.022223 -0.007603 1.96023 0.07499 20.36059 0.007320 0.018056 -0.034696 2.07812 8.19056 21.36861 -0.001451 -0.017622 0.019138 5.56546 5.02529 20.36059 0.007320 0.018056 -0.034696 5.68336 3.24026 21.36861 -0.001451 -0.017622 0.019138 0.87237 4.82231 20.54487 -0.013863 -0.015265 0.011287 1.13426 3.00826 22.49518 0.002375 0.022740 -0.003923 4.47761 -0.12798 20.54487 -0.013863 -0.015265 0.011287 4.73950 7.95855 22.49518 0.002375 0.022740 -0.003923 1.82659 5.98682 19.97266 0.001680 0.052731 0.015359 1.70164 1.92709 21.52937 0.017849 0.011828 0.027356 5.43183 1.03652 19.97266 0.001680 0.052731 0.015359 5.30688 6.87739 21.52937 0.017849 0.011828 0.027356 2.62688 5.45141 23.59607 -0.016390 0.019272 0.034312 2.41237 3.14331 18.87095 -0.016799 -0.010962 -0.001583 6.23212 0.50111 23.59607 -0.016390 0.019272 0.034312 6.01761 8.09361 18.87095 -0.016799 -0.010962 -0.001583 0.30528 -0.38623 23.75320 -0.005551 -0.020167 0.024135 0.39763 7.84734 18.96030 0.037155 0.023668 0.017305 3.91051 4.56406 23.75320 -0.005551 -0.020167 0.024135 4.00287 2.89705 18.96030 0.037155 0.023668 0.017305 ----------------------------------------------------------------------------------- total drift: 0.016142 0.007273 -0.017916 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5514722952 eV energy without entropy= -504.5349809502 energy(sigma->0) = -504.54322662 d Force = 0.2757573E-02[ 0.187E-02, 0.364E-02] d Energy = 0.2797491E-02-0.399E-04 d Force = 0.3332857E+00[ 0.342E+00, 0.325E+00] d Ewald = 0.3332904E+00-0.467E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002797 1 .order -0.002758 -0.003644 -0.001872 (g-gl).g = 0.172E-01 g.g = 0.164E-01 gl.gl = 0.136E-01 g(Force) = 0.164E-01 g(Stress)= 0.000E+00 ortho =-0.582E-03 gamma = 1.26843 trial = 0.23253 opt step = 0.47812 (harmonic = 0.47812) maximal distance =0.00755412 next E = -504.552421 (d E = -0.00375) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3698538E-04 (-0.9187641E-01) number of electron 320.0000008 magnetization augmentation part 24.2859943 magnetization free energy = -0.499341518106E+03 energy without entropy= -0.499326330586E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2244756E-02 (-0.2091600E-02) number of electron 320.0000008 magnetization augmentation part 24.2720464 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6229 0.6229 free energy = -0.499343762862E+03 energy without entropy= -0.499325390255E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1001409E-02 (-0.1941890E-02) number of electron 320.0000008 magnetization augmentation part 24.2988242 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6758 1.1206 0.2309 free energy = -0.499344764271E+03 energy without entropy= -0.499333961374E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1457391E-02 (-0.8203202E-04) number of electron 320.0000008 magnetization augmentation part 24.2820310 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5771 1.1800 0.2757 0.2757 free energy = -0.499343306880E+03 energy without entropy= -0.499327070731E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1634663E-03 (-0.3331143E-03) number of electron 320.0000008 magnetization augmentation part 24.2885238 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8506 1.9879 0.9837 0.2389 0.1918 free energy = -0.499343143414E+03 energy without entropy= -0.499328539337E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2615540E-04 (-0.2007431E-04) number of electron 320.0000008 magnetization augmentation part 24.2885238 magnetization free energy = -0.499343117258E+03 energy without entropy= -0.499326724309E+03 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0.522E+02 0.926E+02 0.853E-13 0.185E-12 -.344E-11 -.154E+02 -.522E+02 -.895E+02 0.298E-01 -.462E-01 -.310E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11077 -0.10627 15.10874 0.023832 -0.019988 0.005784 3.49447 4.84403 15.10874 0.023832 -0.019988 0.005784 6.87951 9.10110 21.20733 -0.015554 -0.007929 0.010592 3.27427 4.15081 21.20733 -0.015554 -0.007929 0.010592 3.13500 8.12681 18.87560 -0.013781 0.020792 -0.043874 3.86204 1.64975 12.57889 0.051190 0.021825 0.110130 6.74024 3.17652 18.87560 -0.013781 0.020792 -0.043874 0.25680 6.60005 12.57889 0.051190 0.021825 0.110130 0.77452 2.36898 18.70710 0.012230 0.036871 0.024653 6.42466 7.62906 12.38483 -0.033670 0.011454 -0.015705 4.37976 7.31928 18.70710 0.012230 0.036871 0.024653 2.81943 2.67876 12.38483 -0.033670 0.011454 -0.015705 3.19288 8.77647 20.28465 0.048458 -0.000500 -0.016262 3.86294 0.59554 11.59674 -0.014661 -0.038337 -0.032845 6.79812 3.82617 20.28465 0.048458 -0.000500 -0.016262 0.25770 5.54584 11.59674 -0.014661 -0.038337 -0.032845 3.02274 9.17373 17.88604 0.066202 0.010232 0.012829 3.62293 1.01686 13.99934 -0.003891 0.005203 -0.018029 6.62797 4.22343 17.88604 0.066202 0.010232 0.012829 0.01769 5.96715 13.99934 -0.003891 0.005203 -0.018029 1.97460 7.19318 18.88965 -0.068930 -0.055349 -0.015148 5.20974 2.33432 12.69335 0.000093 0.004465 -0.014955 5.57983 2.24289 18.88965 -0.068930 -0.055349 -0.015148 1.60451 7.28462 12.69335 0.000093 0.004465 -0.014955 1.32383 0.77935 16.37004 -0.040592 0.040415 0.008892 5.38132 8.92003 14.32807 0.038982 -0.013235 0.014436 4.92906 5.72965 16.37004 -0.040592 0.040415 0.008892 1.77608 3.96973 14.32807 0.038982 -0.013235 0.014436 2.13390 4.94525 16.87676 -0.032253 0.027826 -0.002474 4.84811 4.77852 13.66872 -0.048294 0.025390 0.041521 5.73913 -0.00504 16.87676 -0.032253 0.027826 -0.002474 1.24287 9.72882 13.66872 -0.048294 0.025390 0.041521 0.55004 7.83125 15.80038 -0.002870 -0.008196 0.014855 6.62343 1.92981 14.74341 0.002054 -0.006179 -0.018749 4.15527 2.88095 15.80038 -0.002870 -0.008196 0.014855 3.01819 6.88010 14.74341 0.002054 -0.006179 -0.018749 1.14306 0.60455 20.58892 0.040912 -0.039087 0.008401 1.27633 7.93121 21.91940 0.017884 0.000809 0.004576 4.74829 5.55485 20.58892 0.040912 -0.039087 0.008401 4.88157 2.98091 21.91940 0.017884 0.000809 0.004576 1.67116 5.39527 20.77855 -0.009122 0.008014 -0.031365 1.96621 2.72413 22.08078 0.021264 0.001475 0.005970 5.27640 0.44498 20.77855 -0.009122 0.008014 -0.031365 5.57145 7.67442 22.08078 0.021264 0.001475 0.005970 3.41218 5.11654 23.12768 -0.048107 0.001091 -0.017231 3.20334 3.21441 19.45182 0.018292 -0.038539 -0.082624 7.01741 0.16624 23.12768 -0.048107 0.001091 -0.017231 6.80858 8.16471 19.45182 0.018292 -0.038539 -0.082624 1.06356 1.42182 17.05704 -0.020467 -0.026763 -0.016146 5.70585 8.41042 13.49240 -0.000179 -0.024354 -0.013104 4.66879 6.37211 17.05704 -0.020467 -0.026763 -0.016146 2.10062 3.46013 13.49240 -0.000179 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2.17252 15.15976 -0.002481 -0.010092 0.007467 3.83879 7.39891 14.58775 -0.003813 0.004799 -0.001806 0.95146 1.18450 19.77861 0.022325 0.047714 -0.042004 1.17665 6.97106 21.70185 0.014829 0.015299 -0.012227 4.55669 6.13480 19.77861 0.022325 0.047714 -0.042004 4.78188 2.02076 21.70185 0.014829 0.015299 -0.012227 1.96258 0.07549 20.36152 -0.001266 0.021967 -0.037704 2.07812 8.19052 21.36819 -0.013970 -0.022339 0.035218 5.56781 5.02579 20.36152 -0.001266 0.021967 -0.037704 5.68335 3.24022 21.36819 -0.013970 -0.022339 0.035218 0.87486 4.82317 20.54277 -0.031444 -0.022681 0.011711 1.13339 3.00785 22.49349 0.004641 0.025553 -0.004131 4.48010 -0.12712 20.54277 -0.031444 -0.022681 0.011711 4.73863 7.95814 22.49349 0.004641 0.025553 -0.004131 1.82813 5.98945 19.97227 -0.005562 0.030917 0.044024 1.70272 1.92663 21.53012 0.009587 -0.011318 0.009423 5.43337 1.03915 19.97227 -0.005562 0.030917 0.044024 5.30796 6.87692 21.53012 0.009587 -0.011318 0.009423 2.62917 5.45529 23.59726 0.023590 -0.001008 0.011259 2.41280 3.14275 18.86850 -0.001794 -0.003044 0.032561 6.23440 0.50499 23.59726 0.023590 -0.001008 0.011259 6.01803 8.09305 18.86850 -0.001794 -0.003044 0.032561 0.30308 -0.39042 23.75478 -0.000980 -0.026915 0.033269 0.39669 7.84647 18.95771 0.028075 0.038023 0.040858 3.90831 4.55988 23.75478 -0.000980 -0.026915 0.033269 4.00192 2.89618 18.95771 0.028075 0.038023 0.040858 ----------------------------------------------------------------------------------- total drift: 0.014912 0.012278 -0.012446 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5522118682 eV energy without entropy= -504.5358189187 energy(sigma->0) = -504.54401539 d Force = 0.8621714E-03[-0.252E-03, 0.198E-02] d Energy = 0.7395730E-03 0.123E-03 d Force = 0.3701101E+00[ 0.379E+00, 0.361E+00] d Ewald = 0.3701149E+00-0.485E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.1454979E-02 (-0.5443816E-01) number of electron 320.0000012 magnetization augmentation part 24.2794726 magnetization free energy = -0.499344598393E+03 energy without entropy= -0.499328043587E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1482828E-02 (-0.1306904E-02) number of electron 320.0000012 magnetization augmentation part 24.2921524 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5489 0.5489 free energy = -0.499346081221E+03 energy without entropy= -0.499333230065E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.9799535E-04 (-0.3208320E-03) number of electron 320.0000012 magnetization augmentation part 24.2690458 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6408 1.0721 0.2096 free energy = -0.499346179216E+03 energy without entropy= -0.499327285638E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.6423198E-03 (-0.9238868E-04) number of electron 320.0000012 magnetization augmentation part 24.2847507 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0452 1.9777 0.9639 0.1940 free energy = -0.499345536896E+03 energy without entropy= -0.499330436308E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.5172243E-04 (-0.3950795E-04) number of electron 320.0000012 magnetization augmentation part 24.2847507 magnetization free energy = -0.499345588619E+03 energy without entropy= -0.499328922869E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5591 2 -41.5592 3 -44.5296 4 -44.5296 5 -99.8517 6 -96.0121 7 -99.8517 8 -96.0091 9 -79.6023 10 -75.7017 11 -79.6023 12 -75.7093 13 -79.8491 14 -75.3259 15 -79.8491 16 -75.3153 17 -79.1866 18 -76.1419 19 -79.1866 20 -76.1417 21 -79.5583 22 -75.9585 23 -79.5583 24 -75.9515 25 -78.3600 26 -77.0704 27 -78.3600 28 -77.0707 29 -78.7192 30 -76.5140 31 -78.7191 32 -76.5135 33 -77.4723 34 -77.4008 35 -77.4725 36 -77.4006 37 -80.5717 38 -80.5839 39 -80.5717 40 -80.5839 41 -80.4848 42 -80.8130 43 -80.4848 44 -80.8130 45 -81.7393 46 -79.8355 47 -81.7393 48 -79.8355 49 -42.2931 50 -39.6242 51 -42.2930 52 -39.6252 53 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0.382E+01 0.146E-03 -.104E-03 -.181E-01 ----------------------------------------------------------------------------------------------- 0.153E+02 0.527E+02 0.947E+02 0.142E-12 -.533E-13 0.138E-11 -.153E+02 -.526E+02 -.900E+02 0.451E-01 -.520E-01 -.472E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.11165 -0.10600 15.10920 0.023690 -0.021102 0.007039 3.49359 4.84429 15.10920 0.023690 -0.021102 0.007039 6.88045 9.10109 21.20653 -0.021690 -0.006486 0.010750 3.27522 4.15079 21.20653 -0.021690 -0.006486 0.010750 3.13485 8.12756 18.87485 0.012081 -0.010554 -0.025966 3.86209 1.64948 12.57967 0.020206 -0.000628 0.038647 6.74008 3.17727 18.87485 0.012081 -0.010554 -0.025966 0.25686 6.59978 12.57967 0.020206 -0.000628 0.038647 0.77512 2.36955 18.70690 -0.005095 0.037621 0.030305 6.42391 7.62864 12.38449 -0.012569 -0.006307 -0.009511 4.38035 7.31985 18.70690 -0.005095 0.037621 0.030305 2.81868 2.67835 12.38449 -0.012569 -0.006307 -0.009511 3.19368 8.77756 20.28351 0.039858 -0.008225 -0.011335 3.86321 0.59449 11.59668 -0.013871 -0.000101 0.007466 6.79892 3.82726 20.28351 0.039858 -0.008225 -0.011335 0.25798 5.54479 11.59668 -0.013871 -0.000101 0.007466 3.02346 9.17377 17.88517 0.058298 0.024822 -0.003931 3.62267 1.01695 13.99930 0.000356 -0.002118 -0.001165 6.62869 4.22348 17.88517 0.058298 0.024822 -0.003931 0.01743 5.96725 13.99930 0.000356 -0.002118 -0.001165 1.97456 7.19343 18.88911 -0.058175 -0.044795 -0.012465 5.20951 2.33426 12.69295 0.011387 0.008125 -0.004349 5.57980 2.24313 18.88911 -0.058175 -0.044795 -0.012465 1.60427 7.28455 12.69295 0.011387 0.008125 -0.004349 1.32209 0.77949 16.37121 -0.021452 0.024029 0.009613 5.38085 8.91881 14.32826 0.008301 0.023589 0.011703 4.92733 5.72978 16.37121 -0.021452 0.024029 0.009613 1.77562 3.96852 14.32826 0.008301 0.023589 0.011703 2.13197 4.94685 16.87535 -0.015576 0.004580 -0.000723 4.84788 4.77788 13.67038 -0.022744 0.009035 0.020003 5.73720 -0.00345 16.87535 -0.015576 0.004580 -0.000723 1.24265 9.72818 13.67038 -0.022744 0.009035 0.020003 0.55022 7.83061 15.80141 0.005286 -0.002038 0.016702 6.62376 1.92991 14.74396 -0.035426 -0.013701 -0.045593 4.15546 2.88032 15.80141 0.005286 -0.002038 0.016702 3.01853 6.88020 14.74396 -0.035426 -0.013701 -0.045593 1.14456 0.60390 20.58933 0.006789 0.008188 -0.033448 1.27744 7.93147 21.92131 0.013056 0.007243 -0.001420 4.74979 5.55419 20.58933 0.006789 0.008188 -0.033448 4.88267 2.98117 21.92131 0.013056 0.007243 -0.001420 1.67155 5.39617 20.77803 0.003728 0.008236 -0.026387 1.96632 2.72401 22.08046 0.020069 0.018018 0.017796 5.27679 0.44588 20.77803 0.003728 0.008236 -0.026387 5.57156 7.67430 22.08046 0.020069 0.018018 0.017796 3.41197 5.11476 23.12822 -0.031149 -0.015927 0.006410 3.20372 3.21447 19.45019 0.003150 -0.028410 -0.057742 7.01720 0.16447 23.12822 -0.031149 -0.015927 0.006410 6.80896 8.16476 19.45019 0.003150 -0.028410 -0.057742 1.06205 1.42191 17.05816 -0.021225 -0.023627 -0.011376 5.70492 8.40955 13.49263 0.003815 -0.028321 -0.020923 4.66729 6.37221 17.05816 -0.021225 -0.023627 -0.011376 2.09969 3.45926 13.49263 0.003815 -0.028321 -0.020923 1.96719 0.18300 16.80162 0.003967 -0.010167 0.010127 4.70535 9.61591 14.05490 -0.006112 -0.005397 -0.005858 5.57242 5.13330 16.80162 0.003967 -0.010167 0.010127 1.10011 4.66562 14.05490 -0.006112 -0.005397 -0.005858 1.39030 4.46605 16.45630 -0.007641 -0.010983 -0.010814 5.72790 5.24334 13.75923 -0.004503 -0.012896 0.020495 4.99554 9.41635 16.45630 -0.007641 -0.010983 -0.010814 2.12266 0.29304 13.75923 -0.004503 -0.012896 0.020495 1.78891 5.85306 17.00439 -0.023498 0.011094 -0.029137 4.98343 3.97212 13.09893 0.008156 0.007723 0.001520 5.39415 0.90276 17.00439 -0.023498 0.011094 -0.029137 1.37820 8.92242 13.09893 0.008156 0.007723 0.001520 1.50997 7.77143 15.56731 -0.024379 0.016349 -0.013307 6.06835 2.04077 13.85513 0.005775 0.002730 0.018206 5.11521 2.82114 15.56731 -0.024379 0.016349 -0.013307 2.46311 6.99106 13.85513 0.005775 0.002730 0.018206 0.18380 7.12306 15.15986 -0.008561 -0.014863 0.006826 0.23354 2.44817 14.58761 0.015060 0.015813 -0.003597 3.78903 2.17277 15.15986 -0.008561 -0.014863 0.006826 3.83877 7.39847 14.58761 0.015060 0.015813 -0.003597 0.95252 1.18554 19.77813 0.030746 0.020565 -0.001969 1.17732 6.97150 21.70429 0.012238 0.003128 -0.014749 4.55775 6.13584 19.77813 0.030746 0.020565 -0.001969 4.78256 2.02120 21.70429 0.012238 0.003128 -0.014749 1.96414 0.07613 20.36164 0.014585 0.009239 -0.042075 2.07792 8.19019 21.36839 -0.005479 -0.016986 0.034782 5.56937 5.02642 20.36164 0.014585 0.009239 -0.042075 5.68316 3.23990 21.36839 -0.005479 -0.016986 0.034782 0.87611 4.82344 20.54152 -0.035400 -0.020273 0.008601 1.13287 3.00792 22.49230 0.014028 0.024980 -0.007941 4.48134 -0.12685 20.54152 -0.035400 -0.020273 0.008601 4.73810 7.95821 22.49230 0.014028 0.024980 -0.007941 1.82909 5.99163 19.97261 -0.010648 0.024085 0.043360 1.70358 1.92616 21.53075 0.005812 -0.023713 -0.000067 5.43433 1.04134 19.97261 -0.010648 0.024085 0.043360 5.30881 6.87646 21.53075 0.005812 -0.023713 -0.000067 2.63103 5.45788 23.59821 0.023707 -0.002750 0.009170 2.41306 3.14234 18.86729 -0.008677 -0.003025 0.030493 6.23626 0.50758 23.59821 0.023707 -0.002750 0.009170 6.01829 8.09263 18.86729 -0.008677 -0.003025 0.030493 0.30159 -0.39359 23.75630 -0.019265 -0.006002 0.009116 0.39643 7.84641 18.95652 0.048991 0.030204 0.026719 3.90683 4.55670 23.75630 -0.019265 -0.006002 0.009116 4.00167 2.89611 18.95652 0.048991 0.030204 0.026719 ----------------------------------------------------------------------------------- total drift: 0.013976 0.008131 0.019407 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -504.5540929686 eV energy without entropy= -504.5374272194 energy(sigma->0) = -504.54576009 d Force = 0.1955594E-02[ 0.131E-02, 0.260E-02] d Energy = 0.1881100E-02 0.745E-04 d Force =-0.1957911E+01[-0.195E+01,-0.196E+01] d Ewald =-0.1957911E+01 0.800E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001881 1 .order -0.001956 -0.002600 -0.001311 (g-gl).g = 0.961E-02 g.g = 0.983E-02 gl.gl = 0.164E-01 g(Force) = 0.983E-02 g(Stress)= 0.000E+00 ortho =-0.103E-02 gamma = 0.58575 trial = 0.28165 opt step = 0.56800 (harmonic = 0.56800) maximal distance =0.00522513 next E = -504.554834 (d E = -0.00262) -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation 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 0.393 0.246 0.907 2 0.268 0.393 0.246 0.907 3 0.268 0.402 0.255 0.925 4 0.268 0.402 0.255 0.925 5 1.053 1.906 0.811 3.770 6 1.056 1.901 0.797 3.755 7 1.053 1.906 0.811 3.770 8 1.056 1.902 0.797 3.755 9 1.268 2.904 0.016 4.187 10 1.271 2.889 0.017 4.176 11 1.268 2.904 0.016 4.187 12 1.271 2.894 0.017 4.182 13 1.262 2.890 0.012 4.165 14 1.285 2.870 0.021 4.176 15 1.262 2.890 0.012 4.165 16 1.285 2.862 0.021 4.168 17 1.276 2.901 0.020 4.196 18 1.264 2.878 0.012 4.154 19 1.276 2.901 0.020 4.196 20 1.264 2.878 0.012 4.154 21 1.267 2.907 0.016 4.190 22 1.266 2.896 0.015 4.177 23 1.267 2.907 0.016 4.190 24 1.266 2.891 0.015 4.172 25 1.238 2.982 0.013 4.233 26 1.235 2.969 0.010 4.214 27 1.238 2.982 0.013 4.233 28 1.235 2.969 0.010 4.214 29 1.244 2.959 0.014 4.217 30 1.230 2.998 0.010 4.238 31 1.244 2.959 0.014 4.217 32 1.230 2.997 0.010 4.237 33 1.241 2.953 0.012 4.206 34 1.237 2.963 0.011 4.210 35 1.241 2.953 0.012 4.206 36 1.237 2.963 0.011 4.210 37 1.237 2.975 0.011 4.223 38 1.239 2.967 0.012 4.218 39 1.237 2.975 0.011 4.223 40 1.239 2.967 0.012 4.218 41 1.236 2.976 0.011 4.222 42 1.238 2.970 0.013 4.220 43 1.236 2.976 0.011 4.222 44 1.238 2.970 0.013 4.220 45 1.242 2.964 0.014 4.219 46 1.228 3.005 0.011 4.244 47 1.242 2.964 0.014 4.219 48 1.228 3.005 0.011 4.244 49 0.155 0.006 0.000 0.161 50 0.132 0.006 0.000 0.138 51 0.155 0.006 0.000 0.161 52 0.132 0.006 0.000 0.138 53 0.152 0.006 0.000 0.159 54 0.140 0.006 0.000 0.147 55 0.152 0.006 0.000 0.159 56 0.140 0.006 0.000 0.147 57 0.154 0.006 0.000 0.160 58 0.143 0.006 0.000 0.149 59 0.154 0.006 0.000 0.160 60 0.143 0.006 0.000 0.149 61 0.154 0.006 0.000 0.161 62 0.143 0.006 0.000 0.149 63 0.154 0.006 0.000 0.161 64 0.143 0.006 0.000 0.149 65 0.150 0.006 0.000 0.157 66 0.128 0.006 0.000 0.134 67 0.150 0.006 0.000 0.157 68 0.128 0.006 0.000 0.134 69 0.137 0.006 0.000 0.143 70 0.151 0.006 0.000 0.158 71 0.137 0.006 0.000 0.143 72 0.151 0.006 0.000 0.158 73 0.137 0.006 0.000 0.144 74 0.149 0.006 0.000 0.155 75 0.137 0.006 0.000 0.144 76 0.149 0.006 0.000 0.155 77 0.144 0.006 0.000 0.150 78 0.143 0.006 0.000 0.149 79 0.144 0.006 0.000 0.150 80 0.143 0.006 0.000 0.149 81 0.140 0.006 0.000 0.147 82 0.158 0.006 0.000 0.164 83 0.140 0.006 0.000 0.147 84 0.158 0.006 0.000 0.164 85 0.138 0.006 0.000 0.145 86 0.142 0.006 0.000 0.148 87 0.138 0.006 0.000 0.145 88 0.142 0.006 0.000 0.148 89 0.156 0.006 0.000 0.162 90 0.147 0.006 0.000 0.153 91 0.156 0.006 0.000 0.162 92 0.147 0.006 0.000 0.153 93 0.155 0.006 0.000 0.161 94 0.144 0.006 0.000 0.151 95 0.155 0.006 0.000 0.161 96 0.144 0.006 0.000 0.151 -------------------------------------------------- tot 62.28 127.11 4.77 194.16 total amount of memory used by VASP MPI-rank0 389970. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 277299. kBytes fftplans : 7591. kBytes grid : 35180. kBytes one-center: 778. kBytes wavefun : 39122. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 213953.859 User time (sec): 213842.794 System time (sec): 111.072 Elapsed time (sec): 214503.759 Maximum memory used (kb): 462780. Average memory used (kb): N/A Minor page faults: 8573537 Major page faults: 0 Voluntary context switches: 69412