vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2023.04.17 11:50:12 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_two layer_fix 1_0.02_D2_accurate_750_321_e5 PREC = Accurate ENCUT = 750 IBRION = 2 NSW = 800 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) IVDW = 1 LVDW = .TRUE. VDW_S6 = 0.75 VDW_SCALING = 0.75 ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 0 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.36 1.02 0.73 0.32 NPAR = 32 POTCAR: PAW_PBE Mg 13Apr2007 POTCAR: PAW_PBE S 06Sep2000 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE = 2 up to number-of-cores-per-socket | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient on modern | | multi-core architectures or massively parallel machines. Do your | | own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | | Unfortunately you need to use the default for GW and RPA | | calculations (for HF NCORE is supported but not extensively tested | | yet). | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Mg 13Apr2007 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 5 number of lm-projection operators is LMMAX = 13 POTCAR: PAW_PBE S 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Mg 13Apr2007 : energy of atom 1 EATOM= -23.0369 kinetic energy error for atom= 0.0000 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 2 EATOM= -276.8230 kinetic energy error for atom= 0.0006 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.0059 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 4 EATOM= -12.4884 kinetic energy error for atom= 0.0002 (will be added to EATOM!!) POSCAR: M6_001_two layer_fix 1_0.02_D2_accurate_ 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 . Analysis of constrained symmetry for selective dynamics: ===================================================================== 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 constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 2 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 928.0428 direct lattice vectors reciprocal lattice vectors 3.605235000 -4.950295000 0.000000000 0.138687215 -0.101004082 0.000000000 3.605235000 4.950295000 0.000000000 0.138687215 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 6.123980731 6.123980731 26.000000000 0.171569135 0.171569135 0.038461538 position of ions in fractional coordinates (direct lattice) 0.000000000 0.000000000 0.588269230 0.038743170 0.838743170 0.818250000 0.625671640 0.267407820 0.701584050 0.374328360 0.732592180 0.474954410 0.875366150 0.313261510 0.713078390 0.124633850 0.686738490 0.463460080 0.517103560 0.364910840 0.742744200 0.482896440 0.635089160 0.433794260 0.604402020 0.376671520 0.650795170 0.395597980 0.623328480 0.525743300 0.510842480 0.014889840 0.697036040 0.489157520 0.985110160 0.479502420 0.148808640 0.291791180 0.630363890 0.851191360 0.708208820 0.546174570 0.824251210 0.834762050 0.652232930 0.175748790 0.165237950 0.524305530 0.254902380 0.856246460 0.607377900 0.745097620 0.143753540 0.569160560 0.115170080 0.178442440 0.789826700 0.378442440 0.915170080 0.846673300 0.712167000 0.779668540 0.789385770 0.979668540 0.512167000 0.847114230 0.925428290 0.957316810 0.883811480 0.157316810 0.725428290 0.752688520 0.064636200 0.312329520 0.661343230 0.935363800 0.687670480 0.515195230 0.313967390 0.333615210 0.638899280 0.686032610 0.666384790 0.537639180 0.753848740 0.666698500 0.649104630 0.246151260 0.333301500 0.527433830 0.715277960 0.890822400 0.671987230 0.284722040 0.109177600 0.504551230 0.363244340 0.911163260 0.635887770 0.636755660 0.088836740 0.540650690 0.312793870 0.760982150 0.584022810 0.687206130 0.239017850 0.592515650 0.004882160 0.191037820 0.762796980 0.391037820 0.804882160 0.873703020 0.268814130 0.246976250 0.773685920 0.446976250 0.068814130 0.862814080 0.634422070 0.635238290 0.771118140 0.835238290 0.434422070 0.865381860 0.593518690 0.833525390 0.805992560 0.033525390 0.393518690 0.830507440 0.800164360 0.856417380 0.904463030 0.056417380 0.600164360 0.732036970 0.029656300 0.073334140 0.906215730 0.273334140 0.829656300 0.730284270 ion indices of the primitive-cell ions primitive index ion index 1 1 2 3 3 7 4 8 5 9 6 10 7 15 8 16 9 19 10 20 11 23 12 24 13 25 14 26 15 31 16 32 17 33 18 34 19 37 20 38 21 43 22 44 23 47 24 48 25 49 26 50 27 53 28 54 29 59 30 60 31 63 32 64 33 65 34 66 35 69 36 70 37 73 38 74 39 77 40 78 41 83 42 82 43 87 44 86 45 91 46 92 47 93 48 94 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 2 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.046229072 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.050502041 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.038461538 0.000000000 0.000000000 1.000000000 Length of vectors 0.046229072 0.050502041 0.038461538 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.000000 0.500000 0.000000 1.000000 0.333333 0.500000 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.046229 0.000000 0.000000 2.000000 0.000000 0.050502 0.000000 1.000000 0.046229 0.050502 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 224 number of dos NEDOS = 301 number of ions NIONS = 96 non local maximal LDIM = 5 non local SUM 2l+1 LMDIM = 13 total plane-waves NPLWV = ****** max r-space proj IRMAX = 1 max aug-charges IRDMAX= 31835 dimension x,y,z NGX = 64 NGY = 90 NGZ = 240 dimension x,y,z NGXF= 128 NGYF= 180 NGZF= 480 support grid NGXF= 128 NGYF= 180 NGZF= 480 ions per type = 4 4 40 48 NGX,Y,Z is equivalent to a cutoff of 14.76, 15.11, 15.35 a.u. NGXF,Y,Z is equivalent to a cutoff of 29.51, 30.22, 30.69 a.u. SYSTEM = M6_001_two layer_fix 1_0.02_D2_accurate_ POSCAR = M6_001_two layer_fix 1_0.02_D2_accurate_ Startparameter for this run: NWRITE = 1 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 750.0 eV 55.12 Ry 7.42 a.u. 16.10 22.11 58.06*2*pi/ulx,y,z ENINI = 750.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 800 number of steps for IOM NBLOCK = 1; KBLOCK = 800 inner block; outer block IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 1 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.119E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 24.30 32.07 16.00 1.00 Ionic Valenz ZVAL = 2.00 6.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 1.36 1.02 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 320.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.11E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 19.33 130.47 Fermi-wavevector in a.u.,A,eV,Ry = 0.911155 1.721833 11.295598 0.830203 Thomas-Fermi vector in A = 2.035401 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- conjugate gradient relaxation of ions using selective dynamics as specified on POSCAR charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 64 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Gauss-broadening in eV SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.167 0.04622907 0.00000000 0.00000000 0.333 0.00000000 0.05050204 0.00000000 0.167 0.04622907 0.05050204 0.00000000 0.333 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.167 0.33333333 0.00000000 0.00000000 0.333 0.00000000 0.50000000 0.00000000 0.167 0.33333333 0.50000000 0.00000000 0.333 position of ions in fractional coordinates (direct lattice) 0.00000000 0.00000000 0.58826923 0.50000000 0.50000000 0.58826923 0.93874317 0.90000000 0.81825000 0.43874317 0.40000000 0.81825000 0.44653973 0.82086809 0.70158405 0.55346027 0.17913191 0.47495441 0.94653973 0.32086809 0.70158405 0.05346027 0.67913191 0.47495441 0.09431383 0.21894768 0.71307839 0.90568617 0.78105232 0.46346008 0.59431383 0.71894768 0.71307839 0.40568617 0.28105232 0.46346008 0.44100720 0.92390364 0.74274420 0.55899280 0.07609636 0.43379426 0.94100720 0.42390364 0.74274420 0.05899280 0.57609636 0.43379426 0.49053677 0.88613475 0.65079517 0.50946323 0.11386525 0.52574330 0.99053677 0.38613475 0.65079517 0.00946323 0.61386525 0.52574330 0.26286616 0.75202368 0.69703604 0.73713384 0.24797632 0.47950242 0.76286616 0.25202368 0.69703604 0.23713384 0.74797632 0.47950242 0.22029991 0.07149127 0.63036389 0.77970009 0.92850873 0.54617457 0.72029991 0.57149127 0.63036389 0.27970009 0.42850873 0.54617457 0.32950663 0.50525542 0.65223293 0.67049337 0.49474458 0.52430553 0.82950663 0.00525542 0.65223293 0.17049337 0.99474458 0.52430553 0.05557442 0.80067204 0.60737790 0.94442558 0.19932796 0.56916056 0.55557442 0.30067204 0.60737790 0.44442558 0.69932796 0.56916056 0.14680626 0.03163618 0.78982670 0.14680626 0.76836382 0.84667330 0.64680626 0.53163618 0.78982670 0.64680626 0.26836382 0.84667330 0.24591777 0.53375077 0.78938577 0.24591777 0.26624923 0.84711423 0.74591777 0.03375077 0.78938577 0.74591777 0.76624923 0.84711423 0.44137255 0.51594426 0.88381148 0.44137255 0.28405574 0.75268852 0.94137255 0.01594426 0.88381148 0.94137255 0.78405574 0.75268852 0.18848286 0.12384666 0.66134323 0.81151714 0.87615334 0.51519523 0.68848286 0.62384666 0.66134323 0.31151714 0.37615334 0.51519523 0.32379130 0.00982391 0.63889928 0.67620870 0.99017609 0.53763918 0.82379130 0.50982391 0.63889928 0.17620870 0.49017609 0.53763918 0.21027362 0.45642488 0.64910463 0.78972638 0.54357512 0.52743383 0.71027362 0.95642488 0.64910463 0.28972638 0.04357512 0.52743383 0.30305018 0.58777222 0.67198723 0.69694982 0.41222778 0.50455123 0.80305018 0.08777222 0.67198723 0.19694982 0.91222778 0.50455123 0.13720380 0.77395946 0.63588777 0.86279620 0.22604054 0.54065069 0.63720380 0.27395946 0.63588777 0.36279620 0.72604054 0.54065069 0.03688801 0.72409414 0.58402281 0.96311199 0.27590586 0.59251565 0.53688801 0.22409414 0.58402281 0.46311199 0.77590586 0.59251565 0.09795999 0.09307783 0.76279698 0.09795999 0.70692217 0.87370302 0.59795999 0.59307783 0.76279698 0.59795999 0.20692217 0.87370302 0.25789519 0.98908106 0.77368592 0.25789519 0.81091894 0.86281408 0.75789519 0.48908106 0.77368592 0.75789519 0.31091894 0.86281408 0.13483018 0.50040811 0.77111814 0.13483018 0.29959189 0.86538186 0.63483018 0.00040811 0.77111814 0.63483018 0.79959189 0.86538186 0.21352204 0.62000335 0.80599256 0.21352204 0.17999665 0.83050744 0.71352204 0.12000335 0.80599256 0.71352204 0.67999665 0.83050744 0.32829087 0.52812651 0.90446303 0.32829087 0.27187349 0.73203697 0.82829087 0.02812651 0.90446303 0.82829087 0.77187349 0.73203697 0.05149522 0.02183892 0.90621573 0.05149522 0.77816108 0.73028427 0.55149522 0.52183892 0.90621573 0.55149522 0.27816108 0.73028427 position of ions in cartesian coordinates (Angst): 0.00000000 0.00000000 15.29499998 3.60523500 4.95029500 15.29499998 6.76877946 8.91053100 21.27450000 3.16354446 3.96023600 21.27450000 3.21976133 8.12707840 18.24118530 3.99070867 1.77351160 12.34881466 6.82499633 3.17678340 18.24118530 0.38547367 6.72380660 12.34881466 0.68004704 2.16771121 18.54003814 6.53042296 7.73287879 12.04996208 4.28528204 7.11800621 18.54003814 2.92518796 2.78258379 12.04996208 3.17986919 9.14719114 19.31134920 4.03060081 0.75339886 11.27865076 6.78510419 4.19689614 19.31134920 0.42536581 5.70369386 11.27865076 3.53700066 8.77325684 16.92067442 3.67346934 1.12733316 13.66932580 7.14223566 3.82296184 16.92067442 0.06823434 6.07762816 13.66932580 1.89538856 7.44547813 18.12293704 5.31508144 2.45511187 12.46706292 5.50062356 2.49518313 18.12293704 1.70984644 7.40540687 12.46706292 1.58846589 0.70780575 16.38946114 5.62200411 9.19278425 14.20053882 5.19370089 5.65810075 16.38946114 2.01676911 4.24248925 14.20053882 2.37589767 5.00232676 16.95805618 4.83457233 4.89826324 13.63194378 5.98113267 0.05203176 16.95805618 1.22933733 9.84855824 13.63194378 0.40071769 7.92712559 15.79182540 6.80975231 1.97346441 14.79817456 4.00595269 2.97683059 15.79182540 3.20451731 6.92375941 14.79817456 1.05854213 0.31321685 20.53549420 1.05854213 7.60725515 22.01350580 4.66377713 5.26351185 20.53549420 4.66377713 2.65696015 22.01350580 1.77318270 5.28444754 20.52403002 1.77318270 2.63602446 22.02496998 5.37841770 0.33415254 20.52403002 5.37841770 7.58631946 22.02496998 3.18250353 5.10815258 22.97909848 3.18250353 2.81231942 19.56990152 6.78773853 0.15785758 22.97909848 6.78773853 7.76261442 19.56990152 1.35905001 1.22615500 17.19492398 5.85141999 8.67443500 13.39507598 4.96428501 6.17645000 17.19492398 2.24618499 3.72414000 13.39507598 2.33468745 0.09726251 16.61138128 4.87578255 9.80332749 13.97861868 5.93992245 5.04755751 16.61138128 1.27054755 4.85303249 13.97861868 1.51617163 4.51887560 16.87672038 5.69429837 5.38171440 13.71327958 5.12140663 9.46917060 16.87672038 2.08906337 0.43141940 13.71327958 2.18513423 5.81929176 17.47166798 5.02533577 4.08129824 13.11833198 5.79036923 0.86899676 17.47166798 1.42010077 9.03159324 13.11833198 0.98930388 7.66265529 16.53308202 6.22116612 2.23793471 14.05691794 4.59453888 2.71236029 16.53308202 2.61593112 7.18822971 14.05691794 0.26597989 7.16895920 15.18459306 6.94449011 2.73163080 15.40540690 3.87121489 2.21866420 15.18459306 3.33925511 7.68192580 15.40540690 0.70633757 0.92152543 19.83272148 0.70633757 6.99894657 22.71627852 4.31157257 5.87182043 19.83272148 4.31157257 2.04865157 22.71627852 1.85954553 9.79248605 20.11583392 1.85954553 8.02857595 22.43316608 5.46478053 4.84219105 20.11583392 5.46478053 3.07828095 22.43316608 0.97218897 4.95433553 20.04907164 0.97218897 2.96613647 22.49992836 4.57742397 0.00404053 20.04907164 4.57742397 7.91643147 22.49992836 1.53959426 6.13839897 20.95580656 1.53959426 1.78207303 21.59319344 5.14482926 1.18810397 20.95580656 5.14482926 6.73236803 21.59319344 2.36713147 5.22876404 23.51603878 2.36713147 2.69170796 19.03296122 5.97236647 0.27846904 23.51603878 5.97236647 7.64200296 19.03296122 0.37130474 0.21621819 23.56160898 0.37130474 7.70425381 18.98739102 3.97653974 5.16651319 23.56160898 3.97653974 2.75395881 18.98739102 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 86509 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 86568 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 86556 k-point 4 : 0.3333 0.5000 0.0000 plane waves: 86650 maximum and minimum number of plane-waves per node : 86650 86509 maximum number of plane-waves: 86650 maximum index in each direction: IXMAX= 16 IYMAX= 22 IZMAX= 58 IXMIN= -16 IYMIN= -22 IZMIN= -58 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them NGY is ok and might be reduce to 90 NGZ is ok and might be reduce to 240 serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 444766. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 277299. kBytes fftplans : 17210. kBytes grid : 80357. kBytes one-center: 778. kBytes wavefun : 39122. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 45 NGZ =117 (NGX =128 NGY =180 NGZ =480) gives a total of 173745 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 320.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 1212 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.144 Maximum number of real-space cells 4x 3x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3155909E+04 (-0.1661265E+05) number of electron 320.0000000 magnetization augmentation part 320.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -87419.83816805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1092.78464197 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.02325564 eigenvalues EBANDS = -1089.84714608 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3155.90859679 eV energy without entropy = 3155.93185243 energy(sigma->0) = 3155.92022461 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) :-0.3234315E+04 (-0.3090632E+04) number of electron 320.0000000 magnetization augmentation part 320.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -87419.83816805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1092.78464197 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4324.18525194 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -78.40625344 eV energy without entropy = -78.40625344 energy(sigma->0) = -78.40625344 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4709834E+03 (-0.4686553E+03) number of electron 320.0000000 magnetization augmentation part 320.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -87419.83816805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1092.78464197 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4795.16865595 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -549.38965745 eV energy without entropy = -549.38965745 energy(sigma->0) = -549.38965745 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.9736134E+01 (-0.9696954E+01) number of electron 320.0000000 magnetization augmentation part 320.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -87419.83816805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1092.78464197 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4804.90478967 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -559.12579117 eV energy without entropy = -559.12579117 energy(sigma->0) = -559.12579117 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.2188679E+00 (-0.2185248E+00) number of electron 319.9999994 magnetization augmentation part 29.7503782 magnetization Broyden mixing: rms(total) = 0.91809E+01 rms(broyden)= 0.91809E+01 rms(prec ) = 0.93191E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -87419.83816805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1092.78464197 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4805.12365753 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -559.34465903 eV energy without entropy = -559.34465903 energy(sigma->0) = -559.34465903 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.6112848E+02 (-0.2089329E+02) number of electron 319.9999995 magnetization augmentation part 24.7025663 magnetization Broyden mixing: rms(total) = 0.43803E+01 rms(broyden)= 0.43802E+01 rms(prec ) = 0.44198E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4835 1.4835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88135.83249759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1136.81255269 PAW double counting = 22410.94388364 -22275.78476443 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4059.34858043 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -498.21618156 eV energy without entropy = -498.21618156 energy(sigma->0) = -498.21618156 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1399560E+01 (-0.2032702E+01) number of electron 319.9999995 magnetization augmentation part 23.1696929 magnetization Broyden mixing: rms(total) = 0.25095E+01 rms(broyden)= 0.25095E+01 rms(prec ) = 0.28835E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2928 0.8871 1.6985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88337.58789791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1146.20012992 PAW double counting = 30578.84993293 -30442.36919765 entropy T*S EENTRO = -0.05460139 eigenvalues EBANDS = -3869.64733237 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.61574190 eV energy without entropy = -499.56114051 energy(sigma->0) = -499.58844120 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.4020063E+01 (-0.7053975E+01) number of electron 319.9999995 magnetization augmentation part 24.7572825 magnetization Broyden mixing: rms(total) = 0.15286E+01 rms(broyden)= 0.15285E+01 rms(prec ) = 0.16567E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2207 2.2268 1.0353 0.3999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88229.36224469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1142.52012843 PAW double counting = 32140.73070990 -32002.73038053 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3979.78724243 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -503.63580475 eV energy without entropy = -503.63580475 energy(sigma->0) = -503.63580475 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.2213677E+01 (-0.4843815E+00) number of electron 319.9999995 magnetization augmentation part 24.6992391 magnetization Broyden mixing: rms(total) = 0.83107E+00 rms(broyden)= 0.83107E+00 rms(prec ) = 0.10166E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1795 2.2849 1.0893 0.7528 0.5911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88269.02195670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1145.24702139 PAW double counting = 34981.07601823 -34843.14471991 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3940.57171488 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -501.42212730 eV energy without entropy = -501.42212730 energy(sigma->0) = -501.42212730 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.3356186E+01 (-0.2444088E+00) number of electron 319.9999995 magnetization augmentation part 24.5648609 magnetization Broyden mixing: rms(total) = 0.48001E+00 rms(broyden)= 0.48001E+00 rms(prec ) = 0.69069E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1088 2.3554 1.0972 0.8134 0.8134 0.4649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88315.38575264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.00396891 PAW double counting = 35195.23229086 -35057.68764862 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3892.22202483 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -498.06594176 eV energy without entropy = -498.06594176 energy(sigma->0) = -498.06594176 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1020196E+01 (-0.7370648E-01) number of electron 319.9999995 magnetization augmentation part 24.5707795 magnetization Broyden mixing: rms(total) = 0.40596E+00 rms(broyden)= 0.40596E+00 rms(prec ) = 0.61833E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0847 2.2206 1.1045 0.5288 0.7202 0.9672 0.9672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88332.72648716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.41958556 PAW double counting = 35259.50199355 -35122.00897406 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3874.22508865 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.04574618 eV energy without entropy = -497.04574618 energy(sigma->0) = -497.04574618 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1077584E+01 (-0.1173576E-01) number of electron 319.9999995 magnetization augmentation part 24.5532005 magnetization Broyden mixing: rms(total) = 0.40314E+00 rms(broyden)= 0.40314E+00 rms(prec ) = 0.59875E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2394 2.1343 1.4765 1.4765 1.4228 0.4994 0.8331 0.8331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88348.05614558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.59619841 PAW double counting = 35076.71673288 -34939.37847396 entropy T*S EENTRO = -0.00001163 eigenvalues EBANDS = -3857.83968732 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.96816263 eV energy without entropy = -495.96815100 energy(sigma->0) = -495.96815682 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) :-0.1425953E+01 (-0.4338072E-01) number of electron 319.9999995 magnetization augmentation part 23.6871828 magnetization Broyden mixing: rms(total) = 0.10747E+01 rms(broyden)= 0.10746E+01 rms(prec ) = 0.14366E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0777 2.1897 1.5790 1.2862 1.2862 0.5041 0.8572 0.8572 0.0623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88389.95482797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1148.22309459 PAW double counting = 34993.07020099 -34855.93337153 entropy T*S EENTRO = -0.02028663 eigenvalues EBANDS = -3817.77214946 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.39411544 eV energy without entropy = -497.37382882 energy(sigma->0) = -497.38397213 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1028801E+01 (-0.3177762E-01) number of electron 319.9999994 magnetization augmentation part 23.7973525 magnetization Broyden mixing: rms(total) = 0.95829E+00 rms(broyden)= 0.95829E+00 rms(prec ) = 0.12486E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9649 2.1910 1.5654 1.2709 1.2709 0.8604 0.8604 0.5040 0.0807 0.0807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88382.70238116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1148.14157173 PAW double counting = 35013.01051712 -34875.83850149 entropy T*S EENTRO = -0.02306356 eigenvalues EBANDS = -3823.94668195 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.36531474 eV energy without entropy = -496.34225118 energy(sigma->0) = -496.35378296 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2144669E+00 (-0.2151476E-02) number of electron 319.9999994 magnetization augmentation part 23.8864032 magnetization Broyden mixing: rms(total) = 0.79338E+00 rms(broyden)= 0.79338E+00 rms(prec ) = 0.10248E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8908 2.1994 1.5369 1.2729 1.2729 0.8591 0.8591 0.5033 0.1440 0.1440 0.1160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88381.05171702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1148.11424908 PAW double counting = 35014.85989672 -34877.68106838 entropy T*S EENTRO = -0.04594142 eigenvalues EBANDS = -3825.33949139 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.15084785 eV energy without entropy = -496.10490643 energy(sigma->0) = -496.12787714 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.1083577E+00 (-0.3466762E-02) number of electron 319.9999994 magnetization augmentation part 23.9409367 magnetization Broyden mixing: rms(total) = 0.70191E+00 rms(broyden)= 0.70191E+00 rms(prec ) = 0.89731E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8247 2.2064 1.5122 1.2723 1.2723 0.8576 0.8576 0.5028 0.1962 0.1962 0.0987 0.0987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88379.96827151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1148.09064828 PAW double counting = 35020.48573393 -34883.28865672 entropy T*S EENTRO = -0.04110193 eigenvalues EBANDS = -3826.31406680 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.04249020 eV energy without entropy = -496.00138826 energy(sigma->0) = -496.02193923 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1134985E+00 (-0.1253771E-01) number of electron 319.9999994 magnetization augmentation part 23.9479780 magnetization Broyden mixing: rms(total) = 0.67175E+00 rms(broyden)= 0.67175E+00 rms(prec ) = 0.86317E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8521 2.2489 1.6065 1.1413 1.1413 0.8502 0.8502 0.6708 0.6708 0.5137 0.2382 0.2382 0.0557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88378.79312779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1148.06521304 PAW double counting = 35025.13574596 -34887.91966553 entropy T*S EENTRO = -0.04339772 eigenvalues EBANDS = -3827.36698427 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.92899175 eV energy without entropy = -495.88559402 energy(sigma->0) = -495.90729288 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1930513E+00 (-0.1593553E-01) number of electron 319.9999995 magnetization augmentation part 23.9578906 magnetization Broyden mixing: rms(total) = 0.60342E+00 rms(broyden)= 0.60341E+00 rms(prec ) = 0.80696E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8399 2.3102 1.7313 1.1989 1.1989 0.9839 0.7473 0.7473 0.6906 0.5402 0.2434 0.2434 0.2279 0.0550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88376.48818908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.96457435 PAW double counting = 35014.95199422 -34877.63327763 entropy T*S EENTRO = -0.06416848 eigenvalues EBANDS = -3829.46009837 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.73594042 eV energy without entropy = -495.67177194 energy(sigma->0) = -495.70385618 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.5247220E+00 (-0.2886705E-01) number of electron 319.9999995 magnetization augmentation part 24.2192083 magnetization Broyden mixing: rms(total) = 0.14028E+00 rms(broyden)= 0.14023E+00 rms(prec ) = 0.17809E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8474 2.3218 1.8129 1.3900 1.3900 1.0305 0.6970 0.6970 0.6268 0.6268 0.5095 0.2512 0.2512 0.2031 0.0550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88368.25476466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.83634360 PAW double counting = 35016.72336224 -34879.35992021 entropy T*S EENTRO = -0.06661537 eigenvalues EBANDS = -3837.08284859 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.21121842 eV energy without entropy = -495.14460305 energy(sigma->0) = -495.17791073 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.5162158E-01 (-0.7487058E-02) number of electron 319.9999995 magnetization augmentation part 24.2554796 magnetization Broyden mixing: rms(total) = 0.12533E+00 rms(broyden)= 0.12532E+00 rms(prec ) = 0.14692E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8235 2.3064 1.8978 1.4157 1.4157 1.0370 0.7006 0.7006 0.6721 0.5992 0.5005 0.2521 0.2521 0.3370 0.2102 0.0550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88364.68825563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.76912008 PAW double counting = 35003.27352641 -34865.90465552 entropy T*S EENTRO = -0.07152758 eigenvalues EBANDS = -3840.53102917 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.15959683 eV energy without entropy = -495.08806925 energy(sigma->0) = -495.12383304 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2659479E-02 (-0.5035619E-02) number of electron 319.9999995 magnetization augmentation part 24.2712830 magnetization Broyden mixing: rms(total) = 0.62483E-01 rms(broyden)= 0.62478E-01 rms(prec ) = 0.71344E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8266 2.3137 2.0628 1.3765 1.3765 1.0253 0.8030 0.8030 0.7542 0.5845 0.5845 0.5502 0.2518 0.2518 0.2372 0.1953 0.0550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88364.52843872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.76694104 PAW double counting = 34991.60179618 -34854.24304130 entropy T*S EENTRO = -0.07480559 eigenvalues EBANDS = -3840.67261354 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.15693736 eV energy without entropy = -495.08213177 energy(sigma->0) = -495.11953456 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.4914022E-02 (-0.2704003E-02) number of electron 319.9999995 magnetization augmentation part 24.2360413 magnetization Broyden mixing: rms(total) = 0.94984E-01 rms(broyden)= 0.94982E-01 rms(prec ) = 0.12410E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8536 2.5617 2.2036 1.4385 1.4385 0.8329 0.8329 0.9926 0.7829 0.7829 0.7349 0.5514 0.3800 0.2517 0.2517 0.2321 0.1885 0.0550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88365.36177718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.78564202 PAW double counting = 34977.89236782 -34840.55456554 entropy T*S EENTRO = -0.07048796 eigenvalues EBANDS = -3839.84625512 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.16185138 eV energy without entropy = -495.09136342 energy(sigma->0) = -495.12660740 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.4697587E-02 (-0.9525380E-03) number of electron 319.9999995 magnetization augmentation part 24.2277596 magnetization Broyden mixing: rms(total) = 0.90225E-01 rms(broyden)= 0.90224E-01 rms(prec ) = 0.12556E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8685 2.4943 2.2120 1.4854 1.4854 1.1433 0.8415 0.8415 0.9281 0.8372 0.8372 0.5764 0.5764 0.4022 0.2518 0.2518 0.2245 0.1886 0.0550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88365.96255157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.81092535 PAW double counting = 34961.84308481 -34824.53453926 entropy T*S EENTRO = -0.06766707 eigenvalues EBANDS = -3839.24902580 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.16654896 eV energy without entropy = -495.09888190 energy(sigma->0) = -495.13271543 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.9647858E-02 (-0.1145008E-01) number of electron 319.9999995 magnetization augmentation part 24.4054200 magnetization Broyden mixing: rms(total) = 0.18270E+00 rms(broyden)= 0.18269E+00 rms(prec ) = 0.26082E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8326 2.5254 2.2191 1.4668 1.4668 1.2053 0.8705 0.8705 0.9669 0.7729 0.7729 0.5811 0.5811 0.3898 0.2518 0.2518 0.2258 0.1880 0.1579 0.0550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88363.46489899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.78357315 PAW double counting = 34961.25824904 -34823.94953858 entropy T*S EENTRO = -0.05684163 eigenvalues EBANDS = -3841.73996439 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.17619682 eV energy without entropy = -495.11935520 energy(sigma->0) = -495.14777601 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1841425E-01 (-0.1022785E-03) number of electron 319.9999995 magnetization augmentation part 24.2785130 magnetization Broyden mixing: rms(total) = 0.12732E-01 rms(broyden)= 0.12685E-01 rms(prec ) = 0.15984E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8478 2.5481 1.4619 1.4619 1.7507 1.7507 0.8091 0.8091 0.9446 0.9446 0.8770 0.8770 0.5481 0.5481 0.4097 0.2518 0.2518 0.2474 0.2215 0.1889 0.0550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88364.84042675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.79911348 PAW double counting = 34960.97875289 -34823.67101867 entropy T*S EENTRO = -0.07362895 eigenvalues EBANDS = -3840.34379914 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.15778257 eV energy without entropy = -495.08415363 energy(sigma->0) = -495.12096810 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.6514122E-02 (-0.1788329E-02) number of electron 319.9999995 magnetization augmentation part 24.3522741 magnetization Broyden mixing: rms(total) = 0.10506E+00 rms(broyden)= 0.10506E+00 rms(prec ) = 0.14924E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9097 2.6273 2.2502 2.2502 1.4613 1.4613 1.1376 0.9702 0.9702 0.8368 0.8368 0.7929 0.7929 0.5569 0.5569 0.4156 0.2518 0.2518 0.2278 0.1892 0.2111 0.0550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88363.90888079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.79177328 PAW double counting = 34966.25949022 -34828.95420531 entropy T*S EENTRO = -0.06822130 eigenvalues EBANDS = -3841.27747736 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.16429669 eV energy without entropy = -495.09607540 energy(sigma->0) = -495.13018605 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.5192069E-02 (-0.5855046E-04) number of electron 319.9999995 magnetization augmentation part 24.2889336 magnetization Broyden mixing: rms(total) = 0.16266E-01 rms(broyden)= 0.16255E-01 rms(prec ) = 0.19218E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9436 2.8206 2.8206 2.2239 1.4582 1.4582 0.9001 0.9001 1.1314 1.0262 0.8796 0.8796 0.7815 0.7815 0.5480 0.5480 0.4147 0.2518 0.2518 0.2277 0.1893 0.2104 0.0550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88364.33176249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.79532778 PAW double counting = 34964.17222314 -34826.87383467 entropy T*S EENTRO = -0.07399561 eigenvalues EBANDS = -3840.84028734 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.15910463 eV energy without entropy = -495.08510901 energy(sigma->0) = -495.12210682 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4607397E-03 (-0.4542839E-04) number of electron 319.9999995 magnetization augmentation part 24.2899433 magnetization Broyden mixing: rms(total) = 0.11260E-01 rms(broyden)= 0.11258E-01 rms(prec ) = 0.15197E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9670 3.5399 2.4558 2.0711 1.4577 1.4577 1.3866 0.9531 0.9531 1.0170 1.0170 0.8123 0.8123 0.8059 0.8059 0.5483 0.5483 0.4140 0.2518 0.2518 0.2278 0.1893 0.2105 0.0550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88364.03111085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.79207489 PAW double counting = 34963.55259848 -34826.26151573 entropy T*S EENTRO = -0.07347090 eigenvalues EBANDS = -3841.13136583 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.15956537 eV energy without entropy = -495.08609447 energy(sigma->0) = -495.12282992 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) :-0.5181984E-02 (-0.1172882E-02) number of electron 319.9999995 magnetization augmentation part 24.2366591 magnetization Broyden mixing: rms(total) = 0.72856E-01 rms(broyden)= 0.72852E-01 rms(prec ) = 0.10283E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9393 3.2013 2.4970 2.0469 1.4551 1.4551 1.4686 1.0125 1.0125 1.0429 1.0429 0.8266 0.8266 0.7785 0.7785 0.5443 0.5443 0.2518 0.2518 0.4209 0.4036 0.2277 0.1893 0.2104 0.0550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88364.66865555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.80121066 PAW double counting = 34962.12517828 -34824.83831293 entropy T*S EENTRO = -0.06957423 eigenvalues EBANDS = -3840.50781815 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.16474735 eV energy without entropy = -495.09517312 energy(sigma->0) = -495.12996024 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1522580E-02 (-0.2511401E-04) number of electron 319.9999995 magnetization augmentation part 24.2423259 magnetization Broyden mixing: rms(total) = 0.65661E-01 rms(broyden)= 0.65661E-01 rms(prec ) = 0.91810E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9577 3.2681 2.3654 2.1510 1.4555 1.4555 1.1175 1.1175 1.2267 1.2267 1.1483 0.8324 0.8324 0.7708 0.7708 0.7564 0.7564 0.5457 0.5457 0.4138 0.2518 0.2518 0.2277 0.1893 0.2105 0.0550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88364.48067883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.79913260 PAW double counting = 34962.38971860 -34825.10064144 entropy T*S EENTRO = -0.07016084 eigenvalues EBANDS = -3840.69381942 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.16322477 eV energy without entropy = -495.09306393 energy(sigma->0) = -495.12814435 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.3103257E-02 (-0.1649914E-03) number of electron 319.9999995 magnetization augmentation part 24.2679593 magnetization Broyden mixing: rms(total) = 0.24999E-01 rms(broyden)= 0.24997E-01 rms(prec ) = 0.35167E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9973 2.6888 2.6269 2.6269 1.4576 1.4576 1.6440 1.6440 1.1922 1.1922 1.0697 0.8284 0.8284 0.7845 0.7845 0.8388 0.8388 0.7343 0.5466 0.5466 0.4138 0.2518 0.2518 0.2277 0.1893 0.2105 0.0550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88363.98281471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.79119082 PAW double counting = 34963.00706836 -34825.71322974 entropy T*S EENTRO = -0.07277126 eigenvalues EBANDS = -3841.18278955 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.16012151 eV energy without entropy = -495.08735025 energy(sigma->0) = -495.12373588 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.8268064E-05 (-0.8703403E-05) number of electron 319.9999995 magnetization augmentation part 24.2679593 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 212.73864850 Ewald energy TEWEN = 71118.47084608 -Hartree energ DENC = -88363.82774193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.79050498 PAW double counting = 34963.76988781 -34826.47662725 entropy T*S EENTRO = -0.07294731 eigenvalues EBANDS = -3841.33641411 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.16011324 eV energy without entropy = -495.08716594 energy(sigma->0) = -495.12363959 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2093 2 -41.2093 3 -44.6541 4 -44.6541 5 -99.4526 6 -96.5487 7 -99.4526 8 -96.5486 9 -79.2293 10 -76.4268 11 -79.2293 12 -76.4267 13 -79.3820 14 -76.3356 15 -79.3820 16 -76.3353 17 -78.6847 18 -76.6381 19 -78.6847 20 -76.6383 21 -79.0532 22 -76.5824 23 -79.0532 24 -76.5823 25 -78.1958 26 -76.8553 27 -78.1958 28 -76.8554 29 -78.2657 30 -76.6096 31 -78.2657 32 -76.6095 33 -77.8422 34 -77.3300 35 -77.8422 36 -77.3300 37 -80.5463 38 -82.0553 39 -80.5463 40 -82.0553 41 -80.3053 42 -81.2338 43 -80.3053 44 -81.2338 45 -81.9095 46 -79.8653 47 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-.934E-01 -.683E+02 -.729E+01 -.227E+03 0.745E+02 0.779E+01 0.232E+03 -.649E+01 -.484E+00 -.452E+01 0.884E-02 0.758E-03 0.110E-01 -.404E+02 0.527E+01 -.305E+02 0.469E+02 -.577E+01 0.257E+02 -.644E+01 0.483E+00 0.457E+01 -.389E-03 0.247E-03 -.947E-01 -.683E+02 -.729E+01 -.227E+03 0.745E+02 0.779E+01 0.232E+03 -.649E+01 -.484E+00 -.452E+01 0.883E-02 0.762E-03 0.110E-01 -.404E+02 0.527E+01 -.305E+02 0.469E+02 -.577E+01 0.257E+02 -.644E+01 0.483E+00 0.457E+01 -.394E-03 0.265E-03 -.946E-01 ----------------------------------------------------------------------------------------------- 0.664E+02 -.708E+01 -.100E+03 -.405E-12 0.100E-12 0.161E-11 -.663E+02 0.736E+01 0.123E+03 -.118E+00 -.269E+00 -.234E+02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 15.29500 -0.050087 -0.000782 -1.013168 3.60523 4.95029 15.29500 -0.050087 -0.000782 -1.013168 6.76878 8.91053 21.27450 -0.082266 0.129113 -1.107770 3.16354 3.96024 21.27450 -0.082266 0.129113 -1.107770 3.21976 8.12708 18.24119 -0.057455 -0.082523 -1.787652 3.99071 1.77351 12.34881 -0.397573 0.311674 -1.122805 6.82500 3.17678 18.24119 -0.057455 -0.082523 -1.787652 0.38547 6.72381 12.34881 -0.397573 0.311674 -1.122805 0.68005 2.16771 18.54004 0.111933 -0.074312 0.559301 6.53042 7.73288 12.04996 0.443809 -0.273395 0.175947 4.28528 7.11801 18.54004 0.111933 -0.074312 0.559301 2.92519 2.78258 12.04996 0.443809 -0.273395 0.175947 3.17987 9.14719 19.31135 -0.016108 0.516034 0.951410 4.03060 0.75340 11.27865 0.009190 0.320553 0.328590 6.78510 4.19690 19.31135 -0.016108 0.516034 0.951410 0.42537 5.70369 11.27865 0.009190 0.320553 0.328590 3.53700 8.77326 16.92067 -0.076528 -0.254635 0.967881 3.67347 1.12733 13.66933 0.002648 -0.284513 0.963101 7.14224 3.82296 16.92067 -0.076528 -0.254635 0.967881 0.06823 6.07763 13.66933 0.002648 -0.284513 0.963101 1.89539 7.44548 18.12294 0.061629 0.098425 0.546596 5.31508 2.45511 12.46706 -0.004011 0.037816 0.249231 5.50062 2.49518 18.12294 0.061629 0.098425 0.546596 1.70985 7.40541 12.46706 -0.004011 0.037816 0.249231 1.58847 0.70781 16.38946 0.071401 -0.002315 0.380843 5.62200 9.19278 14.20054 0.048456 0.074363 0.508738 5.19370 5.65810 16.38946 0.071401 -0.002315 0.380843 2.01677 4.24249 14.20054 0.048456 0.074363 0.508738 2.37590 5.00233 16.95806 -0.045962 -0.042228 0.463413 4.83457 4.89826 13.63194 -0.067475 -0.052115 0.485964 5.98113 0.05203 16.95806 -0.045962 -0.042228 0.463413 1.22934 9.84856 13.63194 -0.067475 -0.052115 0.485964 0.40072 7.92713 15.79183 0.114584 0.128024 0.652230 6.80975 1.97346 14.79817 0.011295 -0.035299 0.601787 4.00595 2.97683 15.79183 0.114584 0.128024 0.652230 3.20452 6.92376 14.79817 0.011295 -0.035299 0.601787 1.05854 0.31322 20.53549 -0.130378 0.049909 0.480938 1.05854 7.60726 22.01351 0.331742 -0.029937 0.585279 4.66378 5.26351 20.53549 -0.130378 0.049909 0.480938 4.66378 2.65696 22.01351 0.331742 -0.029937 0.585279 1.77318 5.28445 20.52403 0.158284 0.059913 0.503373 1.77318 2.63602 22.02497 -0.203295 0.359312 0.611653 5.37842 0.33415 20.52403 0.158284 0.059913 0.503373 5.37842 7.58632 22.02497 -0.203295 0.359312 0.611653 3.18250 5.10815 22.97910 0.205059 0.104590 0.206117 3.18250 2.81232 19.56990 0.009424 0.060068 0.485010 6.78774 0.15786 22.97910 0.205059 0.104590 0.206117 6.78774 7.76261 19.56990 0.009424 0.060068 0.485010 1.35905 1.22616 17.19492 0.094858 -0.087860 -0.227286 5.85142 8.67443 13.39508 -0.039524 -0.166140 -0.364644 4.96429 6.17645 17.19492 0.094858 -0.087860 -0.227286 2.24618 3.72414 13.39508 -0.039524 -0.166140 -0.364644 2.33469 0.09726 16.61138 -0.100995 0.121859 -0.165318 4.87578 9.80333 13.97862 -0.048346 0.055752 -0.175048 5.93992 5.04756 16.61138 -0.100995 0.121859 -0.165318 1.27055 4.85303 13.97862 -0.048346 0.055752 -0.175048 1.51617 4.51888 16.87672 0.082424 0.046102 -0.180019 5.69430 5.38171 13.71328 0.062005 0.088863 -0.213981 5.12141 9.46917 16.87672 0.082424 0.046102 -0.180019 2.08906 0.43142 13.71328 0.062005 0.088863 -0.213981 2.18513 5.81929 17.47167 -0.022752 -0.068622 -0.185802 5.02534 4.08130 13.11833 0.009966 -0.045000 -0.217567 5.79037 0.86900 17.47167 -0.022752 -0.068622 -0.185802 1.42010 9.03159 13.11833 0.009966 -0.045000 -0.217567 0.98930 7.66266 16.53308 -0.142834 0.022012 -0.408472 6.22117 2.23793 14.05692 -0.022454 0.015278 -0.406610 4.59454 2.71236 16.53308 -0.142834 0.022012 -0.408472 2.61593 7.18823 14.05692 -0.022454 0.015278 -0.406610 0.26598 7.16896 15.18459 -0.024094 -0.248511 -0.448553 6.94449 2.73163 15.40541 -0.011975 -0.101801 -0.369919 3.87121 2.21866 15.18459 -0.024094 -0.248511 -0.448553 3.33926 7.68193 15.40541 -0.011975 -0.101801 -0.369919 0.70634 0.92153 19.83272 -0.073088 0.165609 -0.319102 0.70634 6.99895 22.71628 -0.038710 0.193513 -0.117007 4.31157 5.87182 19.83272 -0.073088 0.165609 -0.319102 4.31157 2.04865 22.71628 -0.038710 0.193513 -0.117007 1.85955 9.79249 20.11583 0.259607 -0.135448 -0.289441 1.85955 8.02858 22.43317 -0.170008 -0.118909 -0.174098 5.46478 4.84219 20.11583 0.259607 -0.135448 -0.289441 5.46478 3.07828 22.43317 -0.170008 -0.118909 -0.174098 0.97219 4.95434 20.04907 -0.257964 -0.125384 -0.324597 0.97219 2.96614 22.49993 0.259809 -0.190191 -0.197778 4.57742 0.00404 20.04907 -0.257964 -0.125384 -0.324597 4.57742 7.91643 22.49993 0.259809 -0.190191 -0.197778 1.53959 6.13840 20.95581 0.047955 -0.148304 -0.301337 1.53959 1.78207 21.59319 -0.139424 -0.371579 -0.366703 5.14483 1.18810 20.95581 0.047955 -0.148304 -0.301337 5.14483 6.73237 21.59319 -0.139424 -0.371579 -0.366703 2.36713 5.22876 23.51604 0.126934 -0.007647 0.200720 2.36713 2.69171 19.03296 -0.147908 -0.017545 -0.199785 5.97237 0.27847 23.51604 0.126934 -0.007647 0.200720 5.97237 7.64200 19.03296 -0.147908 -0.017545 -0.199785 0.37130 0.21622 23.56161 -0.325409 0.009388 0.025275 0.37130 7.70425 18.98739 0.173611 -0.003176 -0.248940 3.97654 5.16651 23.56161 -0.325409 0.009388 0.025275 3.97654 2.75396 18.98739 0.173611 -0.003176 -0.248940 ----------------------------------------------------------------------------------- total drift: -0.013243 0.008118 -0.007500 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.1233802508 eV energy without entropy= -500.0504329419 energy(sigma->0) = -500.08690660 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1007267E+01 (-0.1578197E+02) number of electron 320.0000003 magnetization augmentation part 24.4523419 magnetization free energy = -0.494152854135E+03 energy without entropy= -0.494107825352E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2367884E+01 (-0.7090447E+00) number of electron 320.0000003 magnetization augmentation part 23.6916543 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4749 0.4749 free energy = -0.496520737810E+03 energy without entropy= -0.496509401234E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.1110643E+01 (-0.2795903E+00) number of electron 320.0000003 magnetization augmentation part 24.6059280 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8661 1.4992 0.2331 free energy = -0.495410095160E+03 energy without entropy= -0.495410095160E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.6138143E+00 (-0.4520494E-01) number of electron 320.0000003 magnetization augmentation part 24.5211427 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0663 0.2543 0.9027 2.0418 free energy = -0.494796280887E+03 energy without entropy= -0.494789299868E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.3914071E+00 (-0.3715835E-01) number of electron 320.0000003 magnetization augmentation part 24.1599916 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9001 2.1002 0.8952 0.2631 0.3418 free energy = -0.494404873832E+03 energy without entropy= -0.494347104864E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.4784758E-01 (-0.1104221E-01) number of electron 320.0000003 magnetization augmentation part 24.1869214 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8175 2.1838 0.8897 0.2500 0.4122 0.3520 free energy = -0.494357026248E+03 energy without entropy= -0.494291483143E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.3985307E-02 (-0.1731712E-01) number of electron 320.0000003 magnetization augmentation part 24.3190803 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7128 2.2102 0.8843 0.2544 0.4200 0.4200 0.0878 free energy = -0.494361011555E+03 energy without entropy= -0.494307804597E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1778081E-01 (-0.1094114E-01) number of electron 320.0000003 magnetization augmentation part 24.3654462 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7520 2.2859 0.7985 0.7985 0.7626 0.2469 0.2999 0.0713 free energy = -0.494343230744E+03 energy without entropy= -0.494288544289E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2302872E-01 (-0.1166259E-02) number of electron 320.0000003 magnetization augmentation part 24.1814825 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8137 2.3459 1.1678 1.1678 0.9221 0.2469 0.2940 0.2940 0.0710 free energy = -0.494366259465E+03 energy without entropy= -0.494305578840E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3553628E-01 (-0.1655353E-02) number of electron 320.0000003 magnetization augmentation part 24.2543913 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9145 2.5314 1.6630 1.3302 0.8856 0.8856 0.2465 0.3087 0.3087 0.0710 free energy = -0.494330723187E+03 energy without entropy= -0.494261745112E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.4228447E-03 (-0.1831985E-02) number of electron 320.0000003 magnetization augmentation part 24.3152338 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8727 2.6683 1.6617 1.1181 0.9273 0.9273 0.4890 0.2466 0.3088 0.3088 0.0710 free energy = -0.494331146032E+03 energy without entropy= -0.494267200654E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2130219E-02 (-0.2246750E-03) number of electron 320.0000003 magnetization augmentation part 24.2746872 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8447 2.7086 1.6028 1.0938 0.9795 0.9795 0.4951 0.4951 0.2466 0.3100 0.3100 0.0710 free energy = -0.494329015813E+03 energy without entropy= -0.494260683985E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.3075309E-03 (-0.1671224E-03) number of electron 320.0000003 magnetization augmentation part 24.2989951 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8718 2.7027 1.5883 1.0853 1.0853 1.1044 0.7903 0.7903 0.3087 0.3087 0.2466 0.3795 0.0710 free energy = -0.494329323344E+03 energy without entropy= -0.494262670621E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1095675E-03 (-0.5448693E-04) number of electron 320.0000003 magnetization augmentation part 24.2862949 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9195 2.7052 1.5350 1.5350 1.5621 1.1339 0.8608 0.8608 0.3089 0.3089 0.2466 0.4339 0.3919 0.0710 free energy = -0.494329213776E+03 energy without entropy= -0.494261499196E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.5937398E-04 (-0.3218265E-04) number of electron 320.0000003 magnetization augmentation part 24.2812947 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9574 2.9599 1.9542 1.5828 1.5828 0.9433 0.9433 0.9585 0.7360 0.3089 0.3089 0.2466 0.4038 0.4038 0.0710 free energy = -0.494329273150E+03 energy without entropy= -0.494261134754E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1385550E-03 (-0.4503760E-04) number of electron 320.0000003 magnetization augmentation part 24.2803526 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0313 3.5261 2.2897 1.4959 1.4959 1.2217 1.2217 0.8308 0.8308 0.8164 0.3089 0.3089 0.2466 0.4028 0.4028 0.0710 free energy = -0.494329411705E+03 energy without entropy= -0.494261253437E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.2481972E-03 (-0.4954892E-04) number of electron 320.0000003 magnetization augmentation part 24.2911846 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0446 3.7253 2.3003 1.7155 1.7155 1.1009 1.1009 0.9492 0.8306 0.8306 0.6875 0.2466 0.3089 0.3089 0.4107 0.4107 0.0710 free energy = -0.494329659902E+03 energy without entropy= -0.494262265251E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.4135643E-04 (-0.5251623E-04) number of electron 320.0000003 magnetization augmentation part 24.2776162 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0779 3.8678 2.4648 1.7412 1.7412 1.3426 1.1150 1.0091 1.0091 0.8679 0.8679 0.2466 0.3089 0.3089 0.5124 0.4564 0.3942 0.0710 free energy = -0.494329618546E+03 energy without entropy= -0.494261333235E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5201662E-04 (-0.2048751E-05) number of electron 320.0000003 magnetization augmentation part 24.2831796 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0956 4.0901 2.5844 1.7770 1.7770 1.7139 1.0443 1.0443 1.0188 0.8432 0.8432 0.6783 0.2466 0.3089 0.3089 0.5269 0.4506 0.3937 0.0710 free energy = -0.494329670563E+03 energy without entropy= -0.494261723067E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6586755E-04 (-0.7262041E-06) number of electron 320.0000003 magnetization augmentation part 24.2834978 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1216 4.3795 2.5484 2.0413 1.6657 1.6657 1.0691 1.0691 1.0826 1.0826 0.8041 0.8041 0.8060 0.2466 0.3089 0.3089 0.5068 0.4567 0.3935 0.0710 free energy = -0.494329736430E+03 energy without entropy= -0.494261809101E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5566005E-04 (-0.5215524E-06) number of electron 320.0000003 magnetization augmentation part 24.2820145 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1813 4.7281 2.6780 2.3932 1.7666 1.7666 1.6220 1.0356 1.0356 1.0521 0.8723 0.8723 0.7522 0.7522 0.2466 0.3089 0.3089 0.5155 0.4541 0.3937 0.0710 free energy = -0.494329792090E+03 energy without entropy= -0.494261767864E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5630959E-04 (-0.3781293E-06) number of electron 320.0000003 magnetization augmentation part 24.2817679 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2074 5.1457 3.0368 2.3821 1.7509 1.7509 1.5944 1.0226 1.0226 1.1277 0.9001 0.9001 0.8270 0.8270 0.7715 0.2466 0.3089 0.3089 0.5107 0.4551 0.3937 0.0710 free energy = -0.494329848400E+03 energy without entropy= -0.494261811844E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2679937E-04 (-0.1224614E-06) number of electron 320.0000003 magnetization augmentation part 24.2820204 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2934 5.6225 3.6097 2.4788 2.0287 1.6827 1.6827 1.6348 1.0431 1.0431 0.9681 0.9681 0.9095 0.9095 0.7879 0.7879 0.0710 0.2466 0.3089 0.3089 0.5131 0.4547 0.3937 free energy = -0.494329875199E+03 energy without entropy= -0.494261852554E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.2010182E-04 (-0.1417459E-06) number of electron 320.0000003 magnetization augmentation part 24.2822080 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3691 6.8058 4.0859 2.6925 2.1069 1.7055 1.7055 1.2481 1.2481 1.0544 1.0544 1.1945 0.8894 0.8894 0.9253 0.7931 0.7931 0.0710 0.2466 0.3089 0.3089 0.5130 0.3937 0.4547 free energy = -0.494329895301E+03 energy without entropy= -0.494261882233E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.5754158E-05 (-0.4910068E-07) number of electron 320.0000003 magnetization augmentation part 24.2822080 magnetization free energy = -0.494329901055E+03 energy without entropy= -0.494261884837E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5528 2 -41.5528 3 -44.5292 4 -44.5292 5 -99.8788 6 -96.3851 7 -99.8788 8 -96.3851 9 -79.3949 10 -76.1987 11 -79.3949 12 -76.1986 13 -78.8745 14 -76.0548 15 -78.8745 16 -76.0548 17 -80.1784 18 -76.5515 19 -80.1784 20 -76.5515 21 -79.5908 22 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----------------------------------------------------------------------------------- total drift: -0.000142 -0.000194 -0.002477 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -499.2878322342 eV energy without entropy= -499.2198160163 energy(sigma->0) = -499.25382413 d Force =-0.8747986E+00[-0.278E+01, 0.103E+01] d Energy =-0.8355480E+00-0.393E-01 d Force = 0.2043997E+03[ 0.200E+03, 0.209E+03] d Ewald = 0.2044798E+03-0.801E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 0.835548 1 .order 0.874799 -1.025535 2.775132 (g-gl).g = 0.103E+01 g.g = 0.103E+01 gl.gl = 0.000E+00 g(Force) = 0.103E+01 g(Stress)= 0.000E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.28239 (harmonic = 0.26983) maximal distance =0.01318553 next E = -500.269063 (d E = -0.14568) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.8957464E+00 (-0.8135038E+01) number of electron 319.9999993 magnetization augmentation part 24.2127062 magnetization free energy = -0.495225641695E+03 energy without entropy= -0.495160842599E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.7216436E+00 (-0.4506520E+00) number of electron 319.9999993 magnetization augmentation part 24.5928049 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6596 0.6596 free energy = -0.495947285295E+03 energy without entropy= -0.495944671298E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) :-0.2956951E+00 (-0.7859364E-01) number of electron 319.9999992 magnetization augmentation part 23.9087092 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7988 1.3909 0.2067 free energy = -0.496242980444E+03 energy without entropy= -0.496194688669E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.9116222E+00 (-0.4020186E-01) number of electron 319.9999993 magnetization augmentation part 24.2194146 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8655 1.6445 0.7438 0.2080 free energy = -0.495331358261E+03 energy without entropy= -0.495254565280E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.1477239E+00 (-0.7346738E-01) number of electron 319.9999993 magnetization augmentation part 24.4892620 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9540 2.1810 1.0395 0.2284 0.3669 free energy = -0.495479082202E+03 energy without entropy= -0.495460928451E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.1847513E-01 (-0.5662226E-01) number of electron 319.9999993 magnetization augmentation part 24.2074143 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8222 2.2957 1.0679 0.3879 0.2222 0.1376 free energy = -0.495460607073E+03 energy without entropy= -0.495441093401E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.8163911E-01 (-0.4650060E-01) number of electron 319.9999993 magnetization augmentation part 24.2081878 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8003 2.3859 1.0470 0.6141 0.4454 0.2289 0.0807 free energy = -0.495378967966E+03 energy without entropy= -0.495339341727E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.5943624E-01 (-0.2584174E-01) number of electron 319.9999993 magnetization augmentation part 24.3449851 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7720 2.4589 1.0521 0.6245 0.6245 0.3342 0.2329 0.0768 free energy = -0.495319531722E+03 energy without entropy= -0.495258313349E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.7633220E-02 (-0.3336654E-02) number of electron 319.9999993 magnetization augmentation part 24.2376194 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7343 2.4890 1.0321 0.7059 0.7059 0.3157 0.3157 0.2336 0.0768 free energy = -0.495311898502E+03 energy without entropy= -0.495246426237E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.4426900E-02 (-0.3909935E-03) number of electron 319.9999993 magnetization augmentation part 24.3019736 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8147 2.5946 1.1466 1.1466 1.0672 0.4091 0.4091 0.2412 0.2412 0.0768 free energy = -0.495307471602E+03 energy without entropy= -0.495237823967E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3544224E-03 (-0.4729863E-03) number of electron 319.9999993 magnetization augmentation part 24.2536724 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8046 2.6685 1.2348 1.2348 1.0834 0.4996 0.3927 0.3927 0.2310 0.2310 0.0768 free energy = -0.495307826024E+03 energy without entropy= -0.495236509444E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1220007E-02 (-0.2722834E-03) number of electron 319.9999993 magnetization augmentation part 24.2642922 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8162 2.7446 1.5653 1.1245 0.9078 0.9078 0.4036 0.4036 0.3786 0.2330 0.2330 0.0768 free energy = -0.495306606018E+03 energy without entropy= -0.495234714136E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.3868243E-03 (-0.2445682E-03) number of electron 319.9999993 magnetization augmentation part 24.3078244 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8129 2.7716 1.6184 1.0810 1.0088 1.0088 0.6178 0.3971 0.3971 0.3093 0.2339 0.2339 0.0768 free energy = -0.495306992842E+03 energy without entropy= -0.495236017422E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.6997769E-03 (-0.4824285E-03) number of electron 319.9999993 magnetization augmentation part 24.2731349 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8573 2.8775 1.9390 1.2023 1.2023 0.8975 0.8975 0.5685 0.3830 0.3830 0.0768 0.2358 0.2358 0.2457 free energy = -0.495306293065E+03 energy without entropy= -0.495233764582E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1553749E-03 (-0.2267558E-03) number of electron 319.9999993 magnetization augmentation part 24.2666031 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8492 2.9713 2.1662 1.2745 1.2745 0.8732 0.8732 0.5776 0.3915 0.3915 0.0768 0.2336 0.2336 0.2905 0.2616 free energy = -0.495306448440E+03 energy without entropy= -0.495234348275E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3363903E-03 (-0.1087577E-04) number of electron 319.9999993 magnetization augmentation part 24.2766586 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8791 2.9814 2.4089 1.3875 1.3875 0.9166 0.9166 0.5945 0.5945 0.3932 0.3932 0.4128 0.0768 0.2344 0.2344 0.2542 free energy = -0.495306112050E+03 energy without entropy= -0.495234060010E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.3652008E-04 (-0.1426702E-04) number of electron 319.9999993 magnetization augmentation part 24.2805966 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9185 3.2827 2.6565 1.4100 1.4100 0.9978 0.9978 0.6775 0.6775 0.6410 0.3908 0.3908 0.0768 0.3618 0.2343 0.2343 0.2558 free energy = -0.495306075529E+03 energy without entropy= -0.495233957540E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2511926E-04 (-0.2290698E-05) number of electron 319.9999993 magnetization augmentation part 24.2815364 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9376 3.5918 2.6751 1.4638 1.3095 1.1349 1.1349 0.7451 0.7451 0.5959 0.5959 0.0768 0.3906 0.3906 0.3647 0.2343 0.2343 0.2557 free energy = -0.495306100649E+03 energy without entropy= -0.495233995601E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.2295565E-04 (-0.1976629E-05) number of electron 319.9999993 magnetization augmentation part 24.2826167 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9888 4.1818 2.6065 1.5571 1.5571 1.1033 0.9909 0.9909 0.8559 0.8559 0.5755 0.5755 0.0768 0.3906 0.3906 0.3660 0.2343 0.2343 0.2556 free energy = -0.495306123604E+03 energy without entropy= -0.495234001008E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.3709049E-04 (-0.1097728E-05) number of electron 319.9999993 magnetization augmentation part 24.2848447 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0393 4.4199 2.4598 1.9521 1.9521 1.1792 1.1792 1.0200 0.9035 0.9035 0.5992 0.5992 0.6310 0.0768 0.3907 0.3907 0.3657 0.2343 0.2343 0.2557 free energy = -0.495306160695E+03 energy without entropy= -0.495234054204E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2227101E-04 (-0.7456962E-06) number of electron 319.9999993 magnetization augmentation part 24.2832220 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0636 4.6141 2.4105 2.4105 1.9819 1.2285 1.2285 1.0874 0.9123 0.9123 0.6482 0.6482 0.6201 0.6201 0.0768 0.3907 0.3907 0.3661 0.2343 0.2343 0.2557 free energy = -0.495306182966E+03 energy without entropy= -0.495234053938E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2068390E-04 (-0.1522767E-06) number of electron 319.9999993 magnetization augmentation part 24.2832645 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1234 4.9983 2.6226 2.6226 2.1403 1.3817 1.3817 1.0339 1.0339 0.9604 0.8090 0.8090 0.6450 0.6026 0.6026 0.0768 0.3907 0.3907 0.3659 0.2343 0.2343 0.2557 free energy = -0.495306203650E+03 energy without entropy= -0.495234072310E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1863558E-04 (-0.1165990E-06) number of electron 319.9999993 magnetization augmentation part 24.2823799 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1776 5.1550 3.1517 2.4899 2.4899 1.4420 1.4420 1.2397 1.2397 0.8957 0.8957 0.8256 0.8256 0.6540 0.6058 0.6058 0.0768 0.3907 0.3907 0.3660 0.2343 0.2343 0.2557 free energy = -0.495306222285E+03 energy without entropy= -0.495234081385E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1296284E-04 (-0.1254839E-06) number of electron 319.9999993 magnetization augmentation part 24.2818237 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2910 6.1918 4.0420 2.7014 2.7014 1.5283 1.5283 1.2760 1.2760 1.0800 1.0800 0.8343 0.8343 0.7866 0.6702 0.6066 0.6066 0.0768 0.3907 0.3907 0.3660 0.2343 0.2343 0.2557 free energy = -0.495306235248E+03 energy without entropy= -0.495234095521E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.8740935E-05 (-0.8204621E-07) number of electron 319.9999993 magnetization augmentation part 24.2818237 magnetization free energy = -0.495306243989E+03 energy without entropy= -0.495234103564E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3079 2 -41.3079 3 -44.6192 4 -44.6192 5 -99.5640 6 -96.5047 7 -99.5640 8 -96.5047 9 -79.2744 10 -76.3672 11 -79.2744 12 -76.3671 13 -79.2231 14 -76.2596 15 -79.2231 16 -76.2597 17 -79.0938 18 -76.6131 19 -79.0938 20 -76.6131 21 -79.2048 22 -76.5388 23 -79.2048 24 -76.5388 25 -78.3487 26 -76.8994 27 -78.3487 28 -76.8994 29 -78.4295 30 -76.6286 31 -78.4295 32 -76.6286 33 -77.9513 34 -77.4463 35 -77.9513 36 -77.4463 37 -80.5046 38 -82.0324 39 -80.5046 40 -82.0324 41 -80.2768 42 -81.1823 43 -80.2768 44 -81.1823 45 -81.8616 46 -79.9109 47 -81.8616 48 -79.9109 49 -42.1318 50 -40.2440 51 -42.1318 52 -40.2441 53 -41.9810 54 -40.3322 55 -41.9810 56 -40.3322 57 -41.9574 58 -40.0399 59 -41.9574 60 -40.0399 61 -42.2129 62 -40.1663 63 -42.2129 64 -40.1663 65 -41.8588 66 -40.7741 67 -41.8588 68 -40.7741 69 -41.3001 70 -41.3509 71 -41.3002 72 -41.3509 73 -43.5851 74 -45.4407 75 -43.5851 76 -45.4407 77 -43.4036 78 -45.4071 79 -43.4036 80 -45.4071 81 -43.3326 82 -45.0122 83 -43.3326 84 -45.0122 85 -44.0859 86 -44.2488 87 -44.0859 88 -44.2488 89 -45.3843 90 -43.2622 91 -45.3843 92 -43.2622 93 -45.4730 94 -43.1516 95 -45.4730 96 -43.1516 E-fermi : -2.4574 XC(G=0): -4.4401 alpha+bet : -3.1374 Fermi energy: -2.4574282966 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9386 2.00000 2 -27.9274 2.00000 3 -26.6511 2.00000 4 -26.6193 2.00000 5 -26.4194 2.00000 6 -26.3950 2.00000 7 -25.7718 2.00000 8 -25.7674 2.00000 9 -25.0933 2.00000 10 -25.0557 2.00000 11 -25.0106 2.00000 12 -25.0007 2.00000 13 -24.8673 2.00000 14 -24.8525 2.00000 15 -24.4852 2.00000 16 -24.4666 2.00000 17 -23.9291 2.00000 18 -23.8516 2.00000 19 -23.8202 2.00000 20 -23.7926 2.00000 21 -23.6419 2.00000 22 -23.5969 2.00000 23 -23.1206 2.00000 24 -23.0518 2.00000 25 -23.0083 2.00000 26 -22.9723 2.00000 27 -22.6013 2.00000 28 -22.5895 2.00000 29 -22.0911 2.00000 30 -22.0801 2.00000 31 -21.6494 2.00000 32 -21.5688 2.00000 33 -21.3921 2.00000 34 -21.3118 2.00000 35 -20.9283 2.00000 36 -20.8105 2.00000 37 -20.7659 2.00000 38 -20.7582 2.00000 39 -20.6182 2.00000 40 -20.5973 2.00000 41 -14.5418 2.00000 42 -14.4700 2.00000 43 -14.3619 2.00000 44 -14.3116 2.00000 45 -14.1322 2.00000 46 -13.8760 2.00000 47 -13.7024 2.00000 48 -13.6723 2.00000 49 -13.0330 2.00000 50 -12.9736 2.00000 51 -12.9724 2.00000 52 -12.7304 2.00000 53 -12.5950 2.00000 54 -12.5774 2.00000 55 -11.9188 2.00000 56 -11.8081 2.00000 57 -11.7324 2.00000 58 -11.6153 2.00000 59 -11.3909 2.00000 60 -11.3663 2.00000 61 -11.2949 2.00000 62 -11.2246 2.00000 63 -11.1641 2.00000 64 -11.1209 2.00000 65 -11.0662 2.00000 66 -11.0173 2.00000 67 -10.8697 2.00000 68 -10.8217 2.00000 69 -10.7170 2.00000 70 -10.6005 2.00000 71 -10.5536 2.00000 72 -10.4561 2.00000 73 -10.3187 2.00000 74 -10.2357 2.00000 75 -10.1234 2.00000 76 -10.0351 2.00000 77 -10.0151 2.00000 78 -9.8474 2.00000 79 -9.8342 2.00000 80 -9.8238 2.00000 81 -9.6347 2.00000 82 -9.6121 2.00000 83 -9.3971 2.00000 84 -9.3610 2.00000 85 -9.3228 2.00000 86 -9.0702 2.00000 87 -9.0336 2.00000 88 -8.9822 2.00000 89 -8.7126 2.00000 90 -8.6723 2.00000 91 -8.5913 2.00000 92 -8.4549 2.00000 93 -8.3771 2.00000 94 -8.1934 2.00000 95 -8.1656 2.00000 96 -8.1171 2.00000 97 -8.1038 2.00000 98 -7.9520 2.00000 99 -7.9387 2.00000 100 -7.8808 2.00000 101 -7.8507 2.00000 102 -7.8277 2.00000 103 -7.8116 2.00000 104 -7.6832 2.00000 105 -7.6059 2.00000 106 -7.5733 2.00000 107 -7.5546 2.00000 108 -7.5098 2.00000 109 -7.4907 2.00000 110 -7.4425 2.00000 111 -7.4389 2.00000 112 -7.3331 2.00000 113 -7.2974 2.00000 114 -7.1764 2.00000 115 -7.0884 2.00000 116 -7.0469 2.00000 117 -6.9836 2.00000 118 -6.9642 2.00000 119 -6.9533 2.00000 120 -6.8098 2.00000 121 -6.7425 2.00000 122 -6.7280 2.00000 123 -6.4837 2.00000 124 -6.2944 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0.015357 -0.144950 0.040346 4.03060 0.75340 11.27865 0.009398 0.380188 0.419719 6.78488 4.20393 19.32431 0.015357 -0.144950 0.040346 0.42537 5.70369 11.27865 0.009398 0.380188 0.419719 3.53596 8.76979 16.93386 0.143063 0.175147 -0.157274 3.67347 1.12733 13.66933 0.004869 -0.303036 1.058301 7.14119 3.81949 16.93386 0.143063 0.175147 -0.157274 0.06823 6.07763 13.66933 0.004869 -0.303036 1.058301 1.89623 7.44682 18.13038 -0.040741 0.024692 0.299913 5.31508 2.45511 12.46706 0.001081 0.038868 0.308158 5.50146 2.49652 18.13038 -0.040741 0.024692 0.299913 1.70985 7.40541 12.46706 0.001081 0.038868 0.308158 1.58847 0.70781 16.38946 0.124854 -0.051992 0.381977 5.62200 9.19278 14.20054 0.047181 0.079044 0.556104 5.19370 5.65810 16.38946 0.124854 -0.051992 0.381977 2.01677 4.24249 14.20054 0.047181 0.079044 0.556104 2.37590 5.00233 16.95806 -0.112915 -0.063860 0.462785 4.83457 4.89826 13.63194 -0.076438 -0.043072 0.526462 5.98113 0.05203 16.95806 -0.112915 -0.063860 0.462785 1.22934 9.84856 13.63194 -0.076438 -0.043072 0.526462 0.40072 7.92713 15.79183 0.131045 0.143056 0.701134 6.80975 1.97346 14.79817 0.035340 -0.006734 0.691231 4.00595 2.97683 15.79183 0.131045 0.143056 0.701134 3.20452 6.92376 14.79817 0.035340 -0.006734 0.691231 1.05677 0.31390 20.54205 0.008138 0.166618 0.094613 1.06306 7.60685 22.02148 0.071259 0.004617 0.193890 4.66200 5.26419 20.54205 0.008138 0.166618 0.094613 4.66830 2.65655 22.02148 0.071259 0.004617 0.193890 1.77534 5.28526 20.53089 -0.122458 -0.284065 0.144881 1.77041 2.64092 22.03330 0.146353 -0.307782 0.069989 5.38057 0.33497 20.53089 -0.122458 -0.284065 0.144881 5.37565 7.59121 22.03330 0.146353 -0.307782 0.069989 3.18530 5.10958 22.98191 -0.080444 0.073670 0.020035 3.18263 2.81314 19.57651 0.046173 -0.037701 -0.005582 6.79053 0.15928 22.98191 -0.080444 0.073670 0.020035 6.78787 7.76343 19.57651 0.046173 -0.037701 -0.005582 1.35905 1.22616 17.19492 0.099901 -0.083646 -0.178046 5.85142 8.67443 13.39508 -0.020262 -0.188414 -0.398547 4.96429 6.17645 17.19492 0.099901 -0.083646 -0.178046 2.24618 3.72414 13.39508 -0.020262 -0.188414 -0.398547 2.33469 0.09726 16.61138 -0.184446 0.211780 -0.188636 4.87578 9.80333 13.97862 -0.066111 0.076285 -0.193702 5.93992 5.04756 16.61138 -0.184446 0.211780 -0.188636 1.27055 4.85303 13.97862 -0.066111 0.076285 -0.193702 1.51617 4.51888 16.87672 0.187960 0.100029 -0.184064 5.69430 5.38171 13.71328 0.075098 0.096852 -0.229653 5.12141 9.46917 16.87672 0.187960 0.100029 -0.184064 2.08906 0.43142 13.71328 0.075098 0.096852 -0.229653 2.18513 5.81929 17.47167 -0.030164 -0.081421 -0.170228 5.02534 4.08130 13.11833 0.008942 -0.067333 -0.233075 5.79037 0.86900 17.47167 -0.030164 -0.081421 -0.170228 1.42010 9.03159 13.11833 0.008942 -0.067333 -0.233075 0.98930 7.66266 16.53308 -0.168170 0.014607 -0.415672 6.22117 2.23793 14.05692 -0.053936 0.026322 -0.459401 4.59454 2.71236 16.53308 -0.168170 0.014607 -0.415672 2.61593 7.18823 14.05692 -0.053936 0.026322 -0.459401 0.26598 7.16896 15.18459 -0.028512 -0.271519 -0.498571 6.94449 2.73163 15.40541 -0.017901 -0.139878 -0.459350 3.87121 2.21866 15.18459 -0.028512 -0.271519 -0.498571 3.33926 7.68193 15.40541 -0.017901 -0.139878 -0.459350 0.70534 0.92378 19.82837 0.008779 0.003231 -0.067802 0.70581 7.00158 22.71468 -0.093622 0.072535 0.065270 4.31058 5.87408 19.82837 0.008779 0.003231 -0.067802 4.31105 2.05129 22.71468 -0.093622 0.072535 0.065270 1.86308 9.79064 20.11189 0.101616 -0.067100 -0.175103 1.85723 8.02696 22.43079 0.088207 0.000384 -0.010069 5.46832 4.84035 20.11189 0.101616 -0.067100 -0.175103 5.46246 3.07666 22.43079 0.088207 0.000384 -0.010069 0.96867 4.95263 20.04465 -0.005285 -0.049558 -0.159136 0.97573 2.96355 22.49723 -0.161940 -0.012682 0.049605 4.57391 0.00233 20.04465 -0.005285 -0.049558 -0.159136 4.58096 7.91384 22.49723 -0.161940 -0.012682 0.049605 1.54025 6.13638 20.95170 0.004976 0.104068 -0.157614 1.53769 1.77701 21.58820 -0.025681 0.092448 -0.121768 5.14548 1.18608 20.95170 0.004976 0.104068 -0.157614 5.14293 6.72731 21.58820 -0.025681 0.092448 -0.121768 2.36886 5.22866 23.51877 0.181485 -0.024438 0.162110 2.36512 2.69147 19.03024 0.038721 0.011987 -0.004336 5.97410 0.27836 23.51877 0.181485 -0.024438 0.162110 5.97035 7.64176 19.03024 0.038721 0.011987 -0.004336 0.36687 0.21635 23.56195 -0.092417 0.026364 0.195101 0.37367 7.70421 18.98400 -0.063888 0.025044 -0.004794 3.97211 5.16664 23.56195 -0.092417 0.026364 0.195101 3.97890 2.75392 18.98400 -0.063888 0.025044 -0.004794 ----------------------------------------------------------------------------------- total drift: -0.001951 -0.000535 -0.000347 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.2680272701 eV energy without entropy= -500.1958868455 energy(sigma->0) = -500.23195706 d Force = 0.9982037E+00[ 0.494E-02, 0.199E+01] d Energy = 0.9801950E+00 0.180E-01 d Force =-0.1457260E+03[-0.148E+03,-0.143E+03] d Ewald =-0.1457575E+03 0.315E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.9444148E-01 (-0.1984287E+01) number of electron 320.0000002 magnetization augmentation part 24.3308817 magnetization free energy = -0.495400676726E+03 energy without entropy= -0.495333885972E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4550394E+00 (-0.5850207E-01) number of electron 320.0000002 magnetization augmentation part 23.9071067 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1490 0.1490 free energy = -0.495855716123E+03 energy without entropy= -0.495801638217E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.4290816E+00 (-0.2686584E-01) number of electron 320.0000002 magnetization augmentation part 24.2617410 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5952 1.0475 0.1430 free energy = -0.495426634548E+03 energy without entropy= -0.495352880226E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1760958E-01 (-0.7307544E-02) number of electron 320.0000002 magnetization augmentation part 24.3698953 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5006 1.1274 0.1632 0.2112 free energy = -0.495444244128E+03 energy without entropy= -0.495390510840E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.1819571E-01 (-0.4429570E-01) number of electron 320.0000002 magnetization augmentation part 24.2544759 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5635 1.4139 0.6238 0.1470 0.0694 free energy = -0.495462439836E+03 energy without entropy= -0.495411780720E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.2497134E-01 (-0.2155131E-01) number of electron 320.0000002 magnetization augmentation part 24.1983895 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6658 1.8840 0.9240 0.3040 0.1516 0.0652 free energy = -0.495437468495E+03 energy without entropy= -0.495369879271E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1164064E-01 (-0.8420450E-02) number of electron 320.0000002 magnetization augmentation part 24.2736822 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6921 2.1520 0.9514 0.5671 0.2653 0.1524 0.0644 free energy = -0.495425827858E+03 energy without entropy= -0.495357080850E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.3069032E-02 (-0.1046567E-02) number of electron 320.0000002 magnetization augmentation part 24.2709720 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7030 2.2772 0.8703 0.8703 0.3906 0.2955 0.1523 0.0644 free energy = -0.495422758826E+03 energy without entropy= -0.495352724914E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.3411912E-03 (-0.1702000E-03) number of electron 320.0000002 magnetization augmentation part 24.2932169 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7047 2.3487 0.9668 0.9668 0.4340 0.4340 0.2708 0.1524 0.0644 free energy = -0.495423100017E+03 energy without entropy= -0.495353392956E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.6802184E-03 (-0.9192999E-04) number of electron 320.0000002 magnetization augmentation part 24.2711697 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7996 2.2946 1.4418 1.2679 0.8919 0.4055 0.4055 0.2727 0.1524 0.0644 free energy = -0.495422419799E+03 energy without entropy= -0.495351357814E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.8585649E-04 (-0.3968807E-04) number of electron 320.0000002 magnetization augmentation part 24.2730209 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8229 2.4593 1.8282 1.0677 0.7957 0.7957 0.3968 0.3968 0.2723 0.1524 0.0644 free energy = -0.495422333942E+03 energy without entropy= -0.495351078859E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.3222084E-04 (-0.1540208E-04) number of electron 320.0000002 magnetization augmentation part 24.2713592 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8403 2.5978 2.0192 0.9963 0.9963 0.9515 0.0644 0.1524 0.4079 0.4079 0.2718 0.3779 free energy = -0.495422301721E+03 energy without entropy= -0.495350882756E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.3683732E-04 (-0.6758207E-05) number of electron 320.0000002 magnetization augmentation part 24.2651197 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8448 2.5189 2.3113 1.1268 1.1268 0.7571 0.7255 0.0644 0.1524 0.3908 0.3908 0.2726 0.2998 free energy = -0.495422338559E+03 energy without entropy= -0.495350962209E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3930909E-04 (-0.4857751E-05) number of electron 320.0000002 magnetization augmentation part 24.2721355 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8916 2.6018 2.6018 1.2946 1.2946 0.7565 0.7376 0.7376 0.0644 0.1524 0.3908 0.3908 0.2724 0.2962 free energy = -0.495422299249E+03 energy without entropy= -0.495351073331E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.6597958E-05 (-0.2152032E-05) number of electron 320.0000002 magnetization augmentation part 24.2721355 magnetization free energy = -0.495422305847E+03 energy without entropy= -0.495351079851E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3549 2 -41.3549 3 -44.6408 4 -44.6408 5 -99.7231 6 -96.4501 7 -99.7231 8 -96.4501 9 -79.4450 10 -76.3003 11 -79.4450 12 -76.3006 13 -79.4614 14 -76.1834 15 -79.4614 16 -76.1838 17 -79.1461 18 -76.5728 19 -79.1461 20 -76.5722 21 -79.3708 22 -76.4830 23 -79.3708 24 -76.4838 25 -78.4489 26 -76.8999 27 -78.4489 28 -76.8999 29 -78.5367 30 -76.6172 31 -78.5367 32 -76.6173 33 -78.0266 34 -77.4754 35 -78.0266 36 -77.4754 37 -80.5673 38 -82.0041 39 -80.5673 40 -82.0041 41 -80.3947 42 -81.1207 43 -80.3947 44 -81.1207 45 -81.7797 46 -80.1031 47 -81.7797 48 -80.1031 49 -42.2525 50 -40.2300 51 -42.2524 52 -40.2300 53 -42.0661 54 -40.3244 55 -42.0661 56 -40.3244 57 -42.0447 58 -40.0257 59 -42.0447 60 -40.0257 61 -42.3375 62 -40.1450 63 -42.3375 64 -40.1452 65 -41.9555 66 -40.7843 67 -41.9555 68 -40.7843 69 -41.3479 70 -41.3855 71 -41.3479 72 -41.3855 73 -43.6077 74 -45.5058 75 -43.6077 76 -45.5058 77 -43.3161 78 -45.5102 79 -43.3161 80 -45.5102 81 -43.3929 82 -44.8965 83 -43.3929 84 -44.8965 85 -44.1499 86 -44.1911 87 -44.1499 88 -44.1911 89 -45.3873 90 -43.3924 91 -45.3873 92 -43.3924 93 -45.4161 94 -43.3120 95 -45.4161 96 -43.3121 E-fermi : -2.3966 XC(G=0): -4.4798 alpha+bet : -3.1374 Fermi energy: -2.3965831710 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0574 2.00000 2 -28.0461 2.00000 3 -26.6707 2.00000 4 -26.6463 2.00000 5 -26.3731 2.00000 6 -26.3555 2.00000 7 -25.6901 2.00000 8 -25.6879 2.00000 9 -25.1156 2.00000 10 -25.0673 2.00000 11 -24.9560 2.00000 12 -24.9458 2.00000 13 -24.9282 2.00000 14 -24.9105 2.00000 15 -24.6637 2.00000 16 -24.6439 2.00000 17 -24.0012 2.00000 18 -23.9665 2.00000 19 -23.9394 2.00000 20 -23.9027 2.00000 21 -23.8320 2.00000 22 -23.8165 2.00000 23 -23.2230 2.00000 24 -23.1506 2.00000 25 -23.1091 2.00000 26 -23.0742 2.00000 27 -22.6755 2.00000 28 -22.6635 2.00000 29 -22.1181 2.00000 30 -22.1075 2.00000 31 -21.6410 2.00000 32 -21.5647 2.00000 33 -21.3768 2.00000 34 -21.2978 2.00000 35 -20.8861 2.00000 36 -20.7672 2.00000 37 -20.7117 2.00000 38 -20.7067 2.00000 39 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-1.165712 3.60523 4.95029 15.29500 -0.053549 -0.018707 -1.165712 6.76404 8.91964 21.21185 -0.002604 0.101463 -0.260618 3.15880 3.96935 21.21185 -0.002604 0.101463 -0.260618 3.21785 8.12776 18.23387 0.120365 0.154216 0.005517 3.99071 1.77351 12.34881 -0.433520 0.313275 -1.384625 6.82308 3.17746 18.23387 0.120365 0.154216 0.005517 0.38547 6.72381 12.34881 -0.433520 0.313275 -1.384625 0.68053 2.16935 18.56380 -0.024808 0.066473 0.238101 6.53042 7.73288 12.04996 0.472385 -0.295960 0.247017 4.28577 7.11964 18.56380 -0.024808 0.066473 0.238101 2.92519 2.78258 12.04996 0.472385 -0.295960 0.247017 3.18013 9.15324 19.33520 -0.018401 0.059791 0.213777 4.03060 0.75340 11.27865 0.008772 0.389069 0.438001 6.78536 4.20294 19.33520 -0.018401 0.059791 0.213777 0.42537 5.70369 11.27865 0.008772 0.389069 0.438001 3.54113 8.77456 16.93675 -0.044595 -0.123135 0.455665 3.67347 1.12733 13.66933 0.003860 -0.315295 1.127196 7.14636 3.82426 16.93675 -0.044595 -0.123135 0.455665 0.06823 6.07763 13.66933 0.003860 -0.315295 1.127196 1.89514 7.44879 18.14808 -0.011574 0.041827 0.273978 5.31508 2.45511 12.46706 0.016179 0.046176 0.336415 5.50038 2.49850 18.14808 -0.011574 0.041827 0.273978 1.70985 7.40541 12.46706 0.016179 0.046176 0.336415 1.58847 0.70781 16.38946 0.098788 -0.019541 0.427343 5.62200 9.19278 14.20054 0.052232 0.081285 0.586645 5.19370 5.65810 16.38946 0.098788 -0.019541 0.427343 2.01677 4.24249 14.20054 0.052232 0.081285 0.586645 2.37590 5.00233 16.95806 -0.083363 -0.024484 0.505831 4.83457 4.89826 13.63194 -0.084008 -0.038609 0.554680 5.98113 0.05203 16.95806 -0.083363 -0.024484 0.505831 1.22934 9.84856 13.63194 -0.084008 -0.038609 0.554680 0.40072 7.92713 15.79183 0.148940 0.150687 0.768850 6.80975 1.97346 14.79817 0.041707 -0.007526 0.729588 4.00595 2.97683 15.79183 0.148940 0.150687 0.768850 3.20452 6.92376 14.79817 0.041707 -0.007526 0.729588 1.05584 0.32127 20.55062 0.421181 0.013904 -0.478820 1.06922 7.60675 22.03517 -0.242309 0.052506 -0.372808 4.66107 5.27156 20.55062 0.421181 0.013904 -0.478820 4.67446 2.65645 22.03517 -0.242309 0.052506 -0.372808 1.77181 5.27411 20.54176 -0.472038 -0.142634 -0.071100 1.77449 2.63169 22.04213 0.047813 -0.199569 0.061219 5.37705 0.32381 20.54176 -0.472038 -0.142634 -0.071100 5.37972 7.58198 22.04213 0.047813 -0.199569 0.061219 3.18396 5.11364 22.98473 0.057419 0.008970 -0.165305 3.18463 2.81216 19.58098 -0.074313 -0.157330 -0.382859 6.78920 0.16334 22.98473 0.057419 0.008970 -0.165305 6.78987 7.76246 19.58098 -0.074313 -0.157330 -0.382859 1.35905 1.22616 17.19492 0.112434 -0.099159 -0.206327 5.85142 8.67443 13.39508 -0.010619 -0.201483 -0.418385 4.96429 6.17645 17.19492 0.112434 -0.099159 -0.206327 2.24618 3.72414 13.39508 -0.010619 -0.201483 -0.418385 2.33469 0.09726 16.61138 -0.162044 0.194992 -0.185841 4.87578 9.80333 13.97862 -0.077980 0.088068 -0.203631 5.93992 5.04756 16.61138 -0.162044 0.194992 -0.185841 1.27055 4.85303 13.97862 -0.077980 0.088068 -0.203631 1.51617 4.51888 16.87672 0.155053 0.084682 -0.188957 5.69430 5.38171 13.71328 0.085463 0.102217 -0.239729 5.12141 9.46917 16.87672 0.155053 0.084682 -0.188957 2.08906 0.43142 13.71328 0.085463 0.102217 -0.239729 2.18513 5.81929 17.47167 -0.027839 -0.100405 -0.188796 5.02534 4.08130 13.11833 0.009192 -0.080357 -0.243195 5.79037 0.86900 17.47167 -0.027839 -0.100405 -0.188796 1.42010 9.03159 13.11833 0.009192 -0.080357 -0.243195 0.98930 7.66266 16.53308 -0.179811 0.017931 -0.451488 6.22117 2.23793 14.05692 -0.068307 0.029195 -0.488768 4.59454 2.71236 16.53308 -0.179811 0.017931 -0.451488 2.61593 7.18823 14.05692 -0.068307 0.029195 -0.488768 0.26598 7.16896 15.18459 -0.030986 -0.296205 -0.537413 6.94449 2.73163 15.40541 -0.015617 -0.139706 -0.465376 3.87121 2.21866 15.18459 -0.030986 -0.296205 -0.537413 3.33926 7.68193 15.40541 -0.015617 -0.139706 -0.465376 0.70500 0.92552 19.82248 0.073730 -0.073101 0.130718 0.70157 7.00646 22.71625 -0.156237 -0.067719 0.302392 4.31023 5.87582 19.82248 0.073730 -0.073101 0.130718 4.30680 2.05616 22.71625 -0.156237 -0.067719 0.302392 1.86980 9.78655 20.10185 -0.319309 0.169579 0.138916 1.85923 8.02582 22.42869 0.396232 0.135574 0.221456 5.47503 4.83626 20.10185 -0.319309 0.169579 0.138916 5.46446 3.07552 22.42869 0.396232 0.135574 0.221456 0.96595 4.94936 20.03493 0.187114 0.023602 0.010569 0.97156 2.96118 22.49737 0.017661 -0.080002 -0.049336 4.57119 -0.00093 20.03493 0.187114 0.023602 0.010569 4.57679 7.91147 22.49737 0.017661 -0.080002 -0.049336 1.54092 6.13924 20.94227 0.050943 0.001074 -0.146899 1.53528 1.77723 21.57961 -0.024380 0.115816 -0.051713 5.14615 1.18895 20.94227 0.050943 0.001074 -0.146899 5.14052 6.72752 21.57961 -0.024380 0.115816 -0.051713 2.37759 5.22758 23.52742 -0.042916 -0.020074 0.232674 2.36528 2.69179 19.02812 0.151812 0.020366 0.123603 5.98283 0.27728 23.52742 -0.042916 -0.020074 0.232674 5.97052 7.64209 19.02812 0.151812 0.020366 0.123603 0.35990 0.21753 23.57026 -0.008245 0.013078 0.169577 0.37271 7.70521 18.98139 -0.059902 0.025189 0.047974 3.96513 5.16782 23.57026 -0.008245 0.013078 0.169577 3.97795 2.75492 18.98139 -0.059902 0.025189 0.047974 ----------------------------------------------------------------------------------- total drift: -0.001103 -0.000489 0.000229 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.3840293715 eV energy without entropy= -500.3128033753 energy(sigma->0) = -500.34841637 d Force = 0.1164940E+00[ 0.341E-01, 0.199E+00] d Energy = 0.1160021E+00 0.492E-03 d Force = 0.9863681E+02[ 0.987E+02, 0.986E+02] d Ewald = 0.9863628E+02 0.533E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.116002 1 .order -0.116494 -0.198902 -0.034086 (g-gl).g = 0.241E+00 g.g = 0.234E+00 gl.gl = 0.103E+01 g(Force) = 0.234E+00 g(Stress)= 0.000E+00 ortho =-0.688E-02 gamma = 0.23473 trial = 0.85648 opt step = 1.03754 (harmonic = 1.03361) maximal distance =0.02143376 next E = -500.387628 (d E = -0.11960) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2441799E-02 (-0.8847011E-01) number of electron 320.0000003 magnetization augmentation part 24.2782224 magnetization free energy = -0.495424741048E+03 energy without entropy= -0.495353963325E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2285871E-01 (-0.7545407E-02) number of electron 320.0000003 magnetization augmentation part 24.1863798 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1243 0.1243 free energy = -0.495447599757E+03 energy without entropy= -0.495384967002E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2096510E-01 (-0.2361265E-02) number of electron 320.0000003 magnetization augmentation part 24.2803370 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2769 0.4627 0.0910 free energy = -0.495426634655E+03 energy without entropy= -0.495356171216E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) :-0.1112817E-01 (-0.7070927E-02) number of electron 320.0000003 magnetization augmentation part 24.2764258 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4363 1.1574 0.1016 0.0500 free energy = -0.495437762821E+03 energy without entropy= -0.495374509742E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) : 0.1189242E-01 (-0.4111936E-02) number of electron 320.0000003 magnetization augmentation part 24.2645280 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6012 1.4479 0.8060 0.1006 0.0502 free energy = -0.495425870401E+03 energy without entropy= -0.495355098189E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.3260835E-04 (-0.1154344E-03) number of electron 320.0000003 magnetization augmentation part 24.2669326 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6514 1.8673 0.9578 0.1007 0.0502 0.2808 free energy = -0.495425903009E+03 energy without entropy= -0.495354201677E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.5051608E-04 (-0.5772880E-04) number of electron 320.0000003 magnetization augmentation part 24.2754219 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6742 2.1349 0.9032 0.6023 0.1007 0.0502 0.2542 free energy = -0.495425852493E+03 energy without entropy= -0.495355067742E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.5971486E-04 (-0.1346142E-04) number of electron 320.0000003 magnetization augmentation part 24.2657933 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7168 2.3224 0.9036 0.9036 0.4823 0.0502 0.1007 0.2545 free energy = -0.495425792778E+03 energy without entropy= -0.495354766207E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1372723E-04 (-0.2910510E-05) number of electron 320.0000003 magnetization augmentation part 24.2683279 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7889 2.3282 1.1178 1.1178 0.8747 0.4682 0.0502 0.1007 0.2535 free energy = -0.495425779051E+03 energy without entropy= -0.495354738900E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1093380E-05 (-0.9582590E-06) number of electron 320.0000003 magnetization augmentation part 24.2683279 magnetization free energy = -0.495425780145E+03 energy without entropy= -0.495354780492E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3645 2 -41.3644 3 -44.6441 4 -44.6441 5 -99.7555 6 -96.4385 7 -99.7555 8 -96.4383 9 -79.4797 10 -76.2866 11 -79.4797 12 -76.2870 13 -79.5104 14 -76.1677 15 -79.5103 16 -76.1672 17 -79.1568 18 -76.5639 19 -79.1568 20 -76.5635 21 -79.4046 22 -76.4720 23 -79.4046 24 -76.4724 25 -78.4693 26 -76.8996 27 -78.4693 28 -76.8996 29 -78.5584 30 -76.6146 31 -78.5584 32 -76.6147 33 -78.0420 34 -77.4812 35 -78.0420 36 -77.4812 37 -80.5793 38 -81.9963 39 -80.5793 40 -81.9963 41 -80.4180 42 -81.1066 43 -80.4180 44 -81.1066 45 -81.7616 46 -80.1422 47 -81.7616 48 -80.1422 49 -42.2771 50 -40.2268 51 -42.2771 52 -40.2269 53 -42.0832 54 -40.3226 55 -42.0832 56 -40.3225 57 -42.0621 58 -40.0225 59 -42.0621 60 -40.0226 61 -42.3629 62 -40.1405 63 -42.3629 64 -40.1406 65 -41.9753 66 -40.7862 67 -41.9753 68 -40.7863 69 -41.3576 70 -41.3924 71 -41.3576 72 -41.3924 73 -43.6112 74 -45.5182 75 -43.6112 76 -45.5182 77 -43.2990 78 -45.5312 79 -43.2990 80 -45.5312 81 -43.4040 82 -44.8710 83 -43.4040 84 -44.8710 85 -44.1611 86 -44.1770 87 -44.1611 88 -44.1770 89 -45.3871 90 -43.4188 91 -45.3871 92 -43.4188 93 -45.4032 94 -43.3444 95 -45.4032 96 -43.3444 E-fermi : -2.3836 XC(G=0): -4.4751 alpha+bet : -3.1374 Fermi energy: -2.3836039636 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0829 2.00000 2 -28.0716 2.00000 3 -26.6736 2.00000 4 -26.6503 2.00000 5 -26.3625 2.00000 6 -26.3460 2.00000 7 -25.6717 2.00000 8 -25.6701 2.00000 9 -25.1216 2.00000 10 -25.0719 2.00000 11 -24.9444 2.00000 12 -24.9359 2.00000 13 -24.9341 2.00000 14 -24.9187 2.00000 15 -24.7003 2.00000 16 -24.6800 2.00000 17 -24.0307 2.00000 18 -23.9983 2.00000 19 -23.9483 2.00000 20 -23.9400 2.00000 21 -23.8604 2.00000 22 -23.8466 2.00000 23 -23.2431 2.00000 24 -23.1702 2.00000 25 -23.1295 2.00000 26 -23.0945 2.00000 27 -22.6907 2.00000 28 -22.6786 2.00000 29 -22.1235 2.00000 30 -22.1130 2.00000 31 -21.6390 2.00000 32 -21.5636 2.00000 33 -21.3734 2.00000 34 -21.2947 2.00000 35 -20.8771 2.00000 36 -20.7582 2.00000 37 -20.7003 2.00000 38 -20.6956 2.00000 39 -20.5392 2.00000 40 -20.5225 2.00000 41 -14.5321 2.00000 42 -14.4952 2.00000 43 -14.3542 2.00000 44 -14.3263 2.00000 45 -14.2993 2.00000 46 -14.0798 2.00000 47 -13.6147 2.00000 48 -13.5923 2.00000 49 -13.1209 2.00000 50 -13.0738 2.00000 51 -13.0432 2.00000 52 -12.8931 2.00000 53 -12.6898 2.00000 54 -12.6071 2.00000 55 -11.9393 2.00000 56 -11.9148 2.00000 57 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-7.6212 2.00000 109 -7.5590 2.00000 110 -7.5207 2.00000 111 -7.4260 2.00000 112 -7.4013 2.00000 113 -7.3207 2.00000 114 -7.2633 2.00000 115 -7.2188 2.00000 116 -7.1920 2.00000 117 -7.1283 2.00000 118 -7.0789 2.00000 119 -7.0393 2.00000 120 -6.9747 2.00000 121 -6.9736 2.00000 122 -6.8162 2.00000 123 -6.4944 2.00000 124 -6.3202 2.00000 125 -6.2667 2.00000 126 -6.1283 2.00000 127 -5.9214 2.00000 128 -5.8810 2.00000 129 -5.7227 2.00000 130 -5.7186 2.00000 131 -5.6740 2.00000 132 -5.6417 2.00000 133 -5.5811 2.00000 134 -5.5686 2.00000 135 -5.4437 2.00000 136 -5.4398 2.00000 137 -5.1410 2.00000 138 -4.9111 2.00000 139 -4.7902 2.00000 140 -4.7453 2.00000 141 -4.6974 2.00000 142 -4.6805 2.00000 143 -4.4492 2.00000 144 -4.3807 2.00000 145 -4.3311 2.00000 146 -4.2266 2.00000 147 -4.2104 2.00000 148 -4.1866 2.00000 149 -4.1857 2.00000 150 -4.1748 2.00000 151 -3.8978 2.00000 152 -3.7831 2.00000 153 -3.5180 2.00000 154 -3.5122 2.00000 155 -2.7936 2.00000 156 -2.6647 2.00000 157 -2.6096 2.00000 158 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= 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.254E+00 -.113E+01 0.136E+03 0.177E+00 0.109E+01 -.137E+03 0.219E-01 0.325E-01 0.347E+00 0.114E-03 -.809E-03 0.158E-01 -.254E+00 -.114E+01 0.136E+03 0.177E+00 0.109E+01 -.137E+03 0.219E-01 0.325E-01 0.347E+00 0.742E-04 0.145E-02 0.160E-01 -.203E+01 0.240E+01 -.286E+03 0.144E+01 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-.687E+02 -.689E+01 -.229E+03 0.753E+02 0.738E+01 0.233E+03 -.666E+01 -.466E+00 -.476E+01 -.595E-03 0.420E-05 -.933E-03 -.381E+02 0.500E+01 -.296E+02 0.441E+02 -.545E+01 0.251E+02 -.612E+01 0.457E+00 0.451E+01 0.891E-04 -.189E-05 0.467E-02 ----------------------------------------------------------------------------------------------- 0.657E+02 -.134E+02 -.127E+03 0.355E-12 -.377E-12 0.458E-11 -.657E+02 0.134E+02 0.126E+03 0.444E-02 0.125E-01 0.149E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 15.29500 -0.054459 -0.018056 -1.180621 3.60523 4.95029 15.29500 -0.054459 -0.018056 -1.180621 6.76327 8.92120 21.20179 0.013023 0.093540 -0.127885 3.15804 3.97090 21.20179 0.013023 0.093540 -0.127885 3.21761 8.12814 18.23747 0.147222 0.168463 -0.163132 3.99071 1.77351 12.34881 -0.435856 0.313896 -1.408814 6.82284 3.17785 18.23747 0.147222 0.168463 -0.163132 0.38547 6.72381 12.34881 -0.435856 0.313896 -1.408814 0.68031 2.16990 18.56721 -0.019227 0.063517 0.232192 6.53042 7.73288 12.04996 0.475203 -0.298628 0.253770 4.28555 7.12020 18.56721 -0.019227 0.063517 0.232192 2.92519 2.78258 12.04996 0.475203 -0.298628 0.253770 3.18023 9.15303 19.33751 -0.025929 0.104480 0.250589 4.03060 0.75340 11.27865 0.008368 0.395610 0.448739 6.78546 4.20273 19.33751 -0.025929 0.104480 0.250589 0.42537 5.70369 11.27865 0.008368 0.395610 0.448739 3.54222 8.77556 16.93736 -0.083059 -0.182828 0.578985 3.67347 1.12733 13.66933 0.003746 -0.317749 1.141724 7.14745 3.82527 16.93736 -0.083059 -0.182828 0.578985 0.06823 6.07763 13.66933 0.003746 -0.317749 1.141724 1.89491 7.44921 18.15182 -0.005286 0.045232 0.267332 5.31508 2.45511 12.46706 0.016892 0.046529 0.344263 5.50015 2.49892 18.15182 -0.005286 0.045232 0.267332 1.70985 7.40541 12.46706 0.016892 0.046529 0.344263 1.58847 0.70781 16.38946 0.093355 -0.012728 0.437023 5.62200 9.19278 14.20054 0.053303 0.081931 0.593494 5.19370 5.65810 16.38946 0.093355 -0.012728 0.437023 2.01677 4.24249 14.20054 0.053303 0.081931 0.593494 2.37590 5.00233 16.95806 -0.076848 -0.016054 0.514995 4.83457 4.89826 13.63194 -0.085681 -0.037275 0.561030 5.98113 0.05203 16.95806 -0.076848 -0.016054 0.514995 1.22934 9.84856 13.63194 -0.085681 -0.037275 0.561030 0.40072 7.92713 15.79183 0.152566 0.152425 0.783510 6.80975 1.97346 14.79817 0.043189 -0.007786 0.738226 4.00595 2.97683 15.79183 0.152566 0.152425 0.783510 3.20452 6.92376 14.79817 0.043189 -0.007786 0.738226 1.05564 0.32282 20.55243 0.499604 -0.015517 -0.596588 1.07053 7.60673 22.03806 -0.308594 0.060464 -0.492637 4.66088 5.27312 20.55243 0.499604 -0.015517 -0.596588 4.67576 2.65643 22.03806 -0.308594 0.060464 -0.492637 1.77107 5.27175 20.54405 -0.549178 -0.106777 -0.117151 1.77535 2.62974 22.04399 0.023867 -0.178070 0.058627 5.37630 0.32145 20.54405 -0.549178 -0.106777 -0.117151 5.38059 7.58003 22.04399 0.023867 -0.178070 0.058627 3.18368 5.11449 22.98533 0.087334 -0.002498 -0.201612 3.18505 2.81196 19.58193 -0.098829 -0.186336 -0.467567 6.78891 0.16420 22.98533 0.087334 -0.002498 -0.201612 6.79029 7.76225 19.58193 -0.098829 -0.186336 -0.467567 1.35905 1.22616 17.19492 0.114988 -0.102244 -0.212032 5.85142 8.67443 13.39508 -0.008210 -0.204354 -0.422872 4.96429 6.17645 17.19492 0.114988 -0.102244 -0.212032 2.24618 3.72414 13.39508 -0.008210 -0.204354 -0.422872 2.33469 0.09726 16.61138 -0.157307 0.191503 -0.185116 4.87578 9.80333 13.97862 -0.080389 0.090510 -0.205604 5.93992 5.04756 16.61138 -0.157307 0.191503 -0.185116 1.27055 4.85303 13.97862 -0.080389 0.090510 -0.205604 1.51617 4.51888 16.87672 0.148030 0.081423 -0.189820 5.69430 5.38171 13.71328 0.087379 0.103260 -0.241786 5.12141 9.46917 16.87672 0.148030 0.081423 -0.189820 2.08906 0.43142 13.71328 0.087379 0.103260 -0.241786 2.18513 5.81929 17.47167 -0.027393 -0.104215 -0.192579 5.02534 4.08130 13.11833 0.009259 -0.083637 -0.245346 5.79037 0.86900 17.47167 -0.027393 -0.104215 -0.192579 1.42010 9.03159 13.11833 0.009259 -0.083637 -0.245346 0.98930 7.66266 16.53308 -0.182084 0.018610 -0.458669 6.22117 2.23793 14.05692 -0.071441 0.029833 -0.495096 4.59454 2.71236 16.53308 -0.182084 0.018610 -0.458669 2.61593 7.18823 14.05692 -0.071441 0.029833 -0.495096 0.26598 7.16896 15.18459 -0.031524 -0.301381 -0.545459 6.94449 2.73163 15.40541 -0.015145 -0.139625 -0.466488 3.87121 2.21866 15.18459 -0.031524 -0.301381 -0.545459 3.33926 7.68193 15.40541 -0.015145 -0.139625 -0.466488 0.70492 0.92589 19.82123 0.087521 -0.088194 0.172833 0.70067 7.00749 22.71658 -0.170448 -0.097082 0.351955 4.31016 5.87618 19.82123 0.087521 -0.088194 0.172833 4.30590 2.05719 22.71658 -0.170448 -0.097082 0.351955 1.87122 9.78569 20.09973 -0.398584 0.215836 0.201843 1.85965 8.02558 22.42824 0.462900 0.164954 0.269765 5.47645 4.83540 20.09973 -0.398584 0.215836 0.201843 5.46488 3.07528 22.42824 0.462900 0.164954 0.269765 0.96538 4.94867 20.03287 0.227332 0.038231 0.047640 0.97068 2.96068 22.49739 0.057567 -0.095325 -0.070674 4.57061 -0.00162 20.03287 0.227332 0.038231 0.047640 4.57591 7.91097 22.49739 0.057567 -0.095325 -0.070674 1.54106 6.13985 20.94027 0.061548 -0.023727 -0.145441 1.53477 1.77727 21.57779 -0.023462 0.122138 -0.036093 5.14630 1.18955 20.94027 0.061548 -0.023727 -0.145441 5.14001 6.72757 21.57779 -0.023462 0.122138 -0.036093 2.37944 5.22735 23.52925 -0.089657 -0.019336 0.247802 2.36532 2.69186 19.02768 0.174992 0.021585 0.150126 5.98467 0.27705 23.52925 -0.089657 -0.019336 0.247802 5.97055 7.64216 19.02768 0.174992 0.021585 0.150126 0.35842 0.21778 23.57202 0.008616 0.010603 0.163492 0.37251 7.70543 18.98083 -0.059216 0.024852 0.059132 3.96366 5.16807 23.57202 0.008616 0.010603 0.163492 3.97775 2.75513 18.98083 -0.059216 0.024852 0.059132 ----------------------------------------------------------------------------------- total drift: -0.000483 -0.003019 -0.001345 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.3875267388 eV energy without entropy= -500.3165270861 energy(sigma->0) = -500.35202691 d Force = 0.3564337E-02[-0.772E-04, 0.721E-02] d Energy = 0.3497367E-02 0.670E-04 d Force = 0.2085636E+02[ 0.209E+02, 0.209E+02] d Ewald = 0.2085635E+02 0.657E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.6073304E-01 (-0.9169161E+00) number of electron 320.0000001 magnetization augmentation part 24.2634182 magnetization free energy = -0.495486512088E+03 energy without entropy= -0.495415258527E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3931866E-01 (-0.2164427E-01) number of electron 320.0000001 magnetization augmentation part 24.4114547 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1131 0.1131 free energy = -0.495525830749E+03 energy without entropy= -0.495479604776E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1900807E-01 (-0.7905428E-03) number of electron 320.0000001 magnetization augmentation part 24.2100115 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5255 0.9927 0.0583 free energy = -0.495506822676E+03 energy without entropy= -0.495439510261E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.7657302E-02 (-0.2830061E-03) number of electron 320.0000001 magnetization augmentation part 24.2604425 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8363 0.0586 1.0274 1.4228 free energy = -0.495499165374E+03 energy without entropy= -0.495427688860E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.8562507E-03 (-0.7438481E-03) number of electron 320.0000001 magnetization augmentation part 24.2984050 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7084 1.5701 1.0255 0.0587 0.1795 free energy = -0.495500021625E+03 energy without entropy= -0.495432317718E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.2154154E-02 (-0.3334275E-02) number of electron 320.0000001 magnetization augmentation part 24.2885460 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6823 1.8577 1.0173 0.4291 0.0586 0.0489 free energy = -0.495502175779E+03 energy without entropy= -0.495435536847E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.3615457E-02 (-0.1404393E-02) number of electron 320.0000001 magnetization augmentation part 24.2755804 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6881 2.0569 0.9473 0.6982 0.3196 0.0586 0.0480 free energy = -0.495498560323E+03 energy without entropy= -0.495427907082E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.4801684E-04 (-0.6498806E-04) number of electron 320.0000001 magnetization augmentation part 24.2691576 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7315 2.2186 1.0046 1.0046 0.5007 0.2856 0.0586 0.0479 free energy = -0.495498512306E+03 energy without entropy= -0.495427718984E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.2401819E-04 (-0.1800514E-04) number of electron 320.0000001 magnetization augmentation part 24.2696684 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7854 2.3416 1.1751 1.1751 0.7773 0.4176 0.2897 0.0586 0.0479 free energy = -0.495498488288E+03 energy without entropy= -0.495427856848E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1905482E-04 (-0.4175165E-05) number of electron 320.0000001 magnetization augmentation part 24.2711680 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8676 2.5230 1.6372 1.1315 0.8566 0.8566 0.4083 0.2888 0.0586 0.0479 free energy = -0.495498469233E+03 energy without entropy= -0.495427749115E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.2922930E-05 (-0.1646188E-05) number of electron 320.0000001 magnetization augmentation part 24.2711680 magnetization free energy = -0.495498466310E+03 energy without entropy= -0.495427730611E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3931 2 -41.3931 3 -44.6588 4 -44.6588 5 -99.7821 6 -96.4252 7 -99.7821 8 -96.4254 9 -79.4977 10 -76.2678 11 -79.4977 12 -76.2675 13 -79.5157 14 -76.1446 15 -79.5157 16 -76.1453 17 -79.2326 18 -76.5564 19 -79.2325 20 -76.5568 21 -79.4126 22 -76.4589 23 -79.4126 24 -76.4585 25 -78.5210 26 -76.9113 27 -78.5210 28 -76.9113 29 -78.6076 30 -76.6207 31 -78.6077 32 -76.6207 33 -78.0767 34 -77.5124 35 -78.0767 36 -77.5125 37 -80.6093 38 -81.9377 39 -80.6093 40 -81.9377 41 -80.4593 42 -81.0726 43 -80.4593 44 -81.0726 45 -81.7161 46 -80.2091 47 -81.7161 48 -80.2091 49 -42.3267 50 -40.2319 51 -42.3267 52 -40.2318 53 -42.1380 54 -40.3305 55 -42.1380 56 -40.3306 57 -42.1146 58 -40.0273 59 -42.1146 60 -40.0272 61 -42.4074 62 -40.1421 63 -42.4074 64 -40.1420 65 -42.0119 66 -40.8061 67 -42.0119 68 -40.8061 69 -41.3829 70 -41.4319 71 -41.3828 72 -41.4319 73 -43.6737 74 -45.4009 75 -43.6737 76 -45.4009 77 -43.3863 78 -45.3668 79 -43.3863 80 -45.3668 81 -43.5057 82 -44.8218 83 -43.5057 84 -44.8218 85 -44.1787 86 -44.1750 87 -44.1787 88 -44.1750 89 -45.3122 90 -43.5410 91 -45.3122 92 -43.5410 93 -45.3435 94 -43.4313 95 -45.3435 96 -43.4313 E-fermi : -2.3677 XC(G=0): -4.4702 alpha+bet : -3.1374 Fermi energy: -2.3676804574 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1174 2.00000 2 -28.1061 2.00000 3 -26.5545 2.00000 4 -26.5245 2.00000 5 -26.3018 2.00000 6 -26.2796 2.00000 7 -25.6462 2.00000 8 -25.6452 2.00000 9 -25.1852 2.00000 10 -25.1323 2.00000 11 -25.0036 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BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1856.09 direct lattice vectors reciprocal lattice vectors 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000 0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538 length of vectors 7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.270E+00 -.119E+01 0.136E+03 0.191E+00 0.114E+01 -.137E+03 0.225E-01 0.346E-01 0.355E+00 -.234E-03 0.145E-02 -.758E-02 -.270E+00 -.119E+01 0.136E+03 0.191E+00 0.114E+01 -.137E+03 0.225E-01 0.346E-01 0.355E+00 0.490E-05 -.197E-02 -.780E-02 -.223E+01 0.222E+01 -.285E+03 0.164E+01 -.195E+01 0.284E+03 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-.229E+03 0.746E+02 0.718E+01 0.234E+03 -.657E+01 -.455E+00 -.480E+01 0.864E-03 0.482E-04 0.135E-02 -.384E+02 0.470E+01 -.292E+02 0.446E+02 -.514E+01 0.246E+02 -.621E+01 0.434E+00 0.455E+01 -.153E-03 0.109E-04 -.840E-02 ----------------------------------------------------------------------------------------------- 0.662E+02 -.144E+02 -.123E+03 -.426E-13 0.265E-12 0.678E-11 -.662E+02 0.144E+02 0.124E+03 -.164E-01 -.161E-01 -.158E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 15.29500 -0.056120 -0.021847 -1.204842 3.60523 4.95029 15.29500 -0.056120 -0.021847 -1.204842 6.76173 8.92604 21.17730 0.045653 0.060551 0.123767 3.15650 3.97575 21.17730 0.045653 0.060551 0.123767 3.21918 8.13142 18.24324 0.010950 0.026882 0.117674 3.99071 1.77351 12.34881 -0.438006 0.315713 -1.434976 6.82441 3.18112 18.24324 0.010950 0.026882 0.117674 0.38547 6.72381 12.34881 -0.438006 0.315713 -1.434976 0.67954 2.17208 18.57823 -0.008171 0.066484 0.164290 6.53042 7.73288 12.04996 0.470103 -0.293085 0.257622 4.28478 7.12237 18.57823 -0.008171 0.066484 0.164290 2.92519 2.78258 12.04996 0.470103 -0.293085 0.257622 3.18008 9.15406 19.34629 -0.004111 0.092556 0.169378 4.03060 0.75340 11.27865 0.007981 0.393916 0.449153 6.78532 4.20376 19.34629 -0.004111 0.092556 0.169378 0.42537 5.70369 11.27865 0.007981 0.393916 0.449153 3.54349 8.77521 16.94704 -0.059510 -0.109784 0.405988 3.67347 1.12733 13.66933 0.003000 -0.324405 1.170631 7.14873 3.82492 16.94704 -0.059510 -0.109784 0.405988 0.06823 6.07763 13.66933 0.003000 -0.324405 1.170631 1.89432 7.45080 18.16408 0.065597 0.071404 0.199905 5.31508 2.45511 12.46706 0.027199 0.051034 0.355834 5.49956 2.50051 18.16408 0.065597 0.071404 0.199905 1.70985 7.40541 12.46706 0.027199 0.051034 0.355834 1.58847 0.70781 16.38946 0.096882 -0.011634 0.449144 5.62200 9.19278 14.20054 0.053899 0.083011 0.607434 5.19370 5.65810 16.38946 0.096882 -0.011634 0.449144 2.01677 4.24249 14.20054 0.053899 0.083011 0.607434 2.37590 5.00233 16.95806 -0.081792 -0.011493 0.521429 4.83457 4.89826 13.63194 -0.088645 -0.035015 0.573109 5.98113 0.05203 16.95806 -0.081792 -0.011493 0.521429 1.22934 9.84856 13.63194 -0.088645 -0.035015 0.573109 0.40072 7.92713 15.79183 0.160612 0.156690 0.804424 6.80975 1.97346 14.79817 0.050412 0.001351 0.763971 4.00595 2.97683 15.79183 0.160612 0.156690 0.804424 3.20452 6.92376 14.79817 0.050412 0.001351 0.763971 1.06237 0.32611 20.54796 0.266945 -0.026620 -0.412716 1.06903 7.60755 22.03751 -0.075555 0.081164 -0.203836 4.66760 5.27640 20.54796 0.266945 -0.026620 -0.412716 4.67427 2.65725 22.03751 -0.075555 0.081164 -0.203836 1.76151 5.26490 20.54755 -0.307571 0.031747 -0.002588 1.77763 2.62278 22.04904 0.014878 -0.056545 0.076718 5.36675 0.31461 20.54755 -0.307571 0.031747 -0.002588 5.38287 7.57308 22.04904 0.014878 -0.056545 0.076718 3.18430 5.11639 22.98379 0.027768 0.022960 -0.044693 3.18459 2.80882 19.57735 -0.016062 -0.152126 -0.279997 6.78953 0.16610 22.98379 0.027768 0.022960 -0.044693 6.78982 7.75911 19.57735 -0.016062 -0.152126 -0.279997 1.35905 1.22616 17.19492 0.119309 -0.104245 -0.206017 5.85142 8.67443 13.39508 -0.004208 -0.210258 -0.431436 4.96429 6.17645 17.19492 0.119309 -0.104245 -0.206017 2.24618 3.72414 13.39508 -0.004208 -0.210258 -0.431436 2.33469 0.09726 16.61138 -0.168180 0.203018 -0.182759 4.87578 9.80333 13.97862 -0.085381 0.096175 -0.210654 5.93992 5.04756 16.61138 -0.168180 0.203018 -0.182759 1.27055 4.85303 13.97862 -0.085381 0.096175 -0.210654 1.51617 4.51888 16.87672 0.160140 0.087445 -0.188452 5.69430 5.38171 13.71328 0.091966 0.106012 -0.246308 5.12141 9.46917 16.87672 0.160140 0.087445 -0.188452 2.08906 0.43142 13.71328 0.091966 0.106012 -0.246308 2.18513 5.81929 17.47167 -0.028595 -0.094906 -0.187582 5.02534 4.08130 13.11833 0.009004 -0.088982 -0.249900 5.79037 0.86900 17.47167 -0.028595 -0.094906 -0.187582 1.42010 9.03159 13.11833 0.009004 -0.088982 -0.249900 0.98930 7.66266 16.53308 -0.183699 0.017281 -0.456947 6.22117 2.23793 14.05692 -0.079650 0.033191 -0.509207 4.59454 2.71236 16.53308 -0.183699 0.017281 -0.456947 2.61593 7.18823 14.05692 -0.079650 0.033191 -0.509207 0.26598 7.16896 15.18459 -0.032082 -0.309711 -0.559865 6.94449 2.73163 15.40541 -0.016591 -0.148400 -0.480503 3.87121 2.21866 15.18459 -0.032082 -0.309711 -0.559865 3.33926 7.68193 15.40541 -0.016591 -0.148400 -0.480503 0.70601 0.92545 19.82090 0.081763 -0.000774 0.081770 0.69620 7.00842 22.72237 -0.081556 0.059126 0.175685 4.31125 5.87575 19.82090 0.081763 -0.000774 0.081770 4.30144 2.05812 22.72237 -0.081556 0.059126 0.175685 1.86870 9.78684 20.09784 -0.203908 0.141918 0.108636 1.86724 8.02740 22.43111 0.131765 -0.003690 0.114277 5.47393 4.83655 20.09784 -0.203908 0.141918 0.108636 5.47247 3.07711 22.43111 0.131765 -0.003690 0.114277 0.96734 4.94767 20.02892 -0.013424 -0.026499 -0.059705 0.96951 2.95818 22.49644 0.114124 -0.115696 -0.103003 4.57258 -0.00263 20.02892 -0.013424 -0.026499 -0.059705 4.57475 7.90848 22.49644 0.114124 -0.115696 -0.103003 1.54226 6.14087 20.93369 0.043014 -0.044282 -0.140219 1.53329 1.77913 21.57319 -0.031635 0.061784 -0.042411 5.14750 1.19057 20.93369 0.043014 -0.044282 -0.140219 5.13852 6.72942 21.57319 -0.031635 0.061784 -0.042411 2.38231 5.22655 23.53692 -0.015750 -0.043531 0.122686 2.36791 2.69233 19.02882 -0.020208 -0.024262 -0.002626 5.98754 0.27626 23.53692 -0.015750 -0.043531 0.122686 5.97314 7.64262 19.02882 -0.020208 -0.024262 -0.002626 0.35522 0.21849 23.57832 -0.009105 -0.007662 0.071104 0.37121 7.70626 18.98044 0.056551 0.004039 -0.043387 3.96046 5.16879 23.57832 -0.009105 -0.007662 0.071104 3.97644 2.75597 18.98044 0.056551 0.004039 -0.043387 ----------------------------------------------------------------------------------- total drift: -0.002137 -0.002150 -0.004457 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.4588397523 eV energy without entropy= -500.3881040539 energy(sigma->0) = -500.42347190 d Force = 0.7147417E-01[ 0.471E-01, 0.958E-01] d Energy = 0.7131301E-01 0.161E-03 d Force = 0.1283265E+02[ 0.129E+02, 0.128E+02] d Ewald = 0.1283236E+02 0.290E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.071313 1 .order -0.071474 -0.095827 -0.047122 (g-gl).g = 0.321E+00 g.g = 0.323E+00 gl.gl = 0.234E+00 g(Force) = 0.323E+00 g(Stress)= 0.000E+00 ortho =-0.427E-03 gamma = 1.37176 trial = 0.29736 opt step = 0.59699 (harmonic = 0.58505) maximal distance =0.02461695 next E = -500.482416 (d E = -0.09489) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1195299E-01 (-0.9309001E+00) number of electron 319.9999989 magnetization augmentation part 24.2661785 magnetization free energy = -0.495510422220E+03 energy without entropy= -0.495439455061E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4529607E-01 (-0.2229455E-01) number of electron 319.9999989 magnetization augmentation part 24.4244436 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1062 0.1062 free energy = -0.495555718294E+03 energy without entropy= -0.495514163071E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2551612E-01 (-0.9001867E-03) number of electron 319.9999989 magnetization augmentation part 24.2156593 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5240 0.9896 0.0585 free energy = -0.495530202169E+03 energy without entropy= -0.495462504345E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.5495988E-02 (-0.6898088E-03) number of electron 319.9999989 magnetization augmentation part 24.2699888 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4008 0.9989 0.0587 0.1447 free energy = -0.495524706182E+03 energy without entropy= -0.495454916281E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.2978019E-02 (-0.5501166E-02) number of electron 319.9999989 magnetization augmentation part 24.2654264 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6601 1.5383 0.9981 0.0585 0.0454 free energy = -0.495527684201E+03 energy without entropy= -0.495460134913E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.3933364E-02 (-0.1868335E-02) number of electron 319.9999989 magnetization augmentation part 24.3008619 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6876 1.8926 1.0036 0.4376 0.0587 0.0452 free energy = -0.495523750837E+03 energy without entropy= -0.495456118623E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.9892835E-03 (-0.1950108E-03) number of electron 319.9999989 magnetization augmentation part 24.2749081 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6932 2.0832 0.9524 0.6860 0.3335 0.0587 0.0452 free energy = -0.495522761554E+03 energy without entropy= -0.495452379157E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1225388E-05 (-0.5041465E-04) number of electron 319.9999989 magnetization augmentation part 24.2702652 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7246 2.2231 0.9846 0.9846 0.4816 0.2941 0.0587 0.0452 free energy = -0.495522760328E+03 energy without entropy= -0.495452282025E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.3820788E-04 (-0.1703009E-04) number of electron 319.9999989 magnetization augmentation part 24.2721878 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7936 2.3443 1.2051 1.2051 0.7726 0.0587 0.0452 0.4234 0.2940 free energy = -0.495522722120E+03 energy without entropy= -0.495452391951E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.2162937E-04 (-0.4173527E-05) number of electron 319.9999989 magnetization augmentation part 24.2744756 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8776 2.5818 1.7554 1.0729 0.8397 0.8397 0.0587 0.0452 0.4122 0.2923 free energy = -0.495522700491E+03 energy without entropy= -0.495452350875E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1431170E-05 (-0.1641886E-05) number of electron 319.9999989 magnetization augmentation part 24.2744756 magnetization free energy = -0.495522699060E+03 energy without entropy= -0.495452305232E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4228 2 -41.4228 3 -44.6733 4 -44.6733 5 -99.8080 6 -96.4127 7 -99.8080 8 -96.4126 9 -79.5149 10 -76.2498 11 -79.5149 12 -76.2497 13 -79.5197 14 -76.1225 15 -79.5197 16 -76.1225 17 -79.3087 18 -76.5506 19 -79.3087 20 -76.5506 21 -79.4199 22 -76.4457 23 -79.4199 24 -76.4457 25 -78.5732 26 -76.9237 27 -78.5732 28 -76.9238 29 -78.6576 30 -76.6274 31 -78.6576 32 -76.6274 33 -78.1120 34 -77.5444 35 -78.1121 36 -77.5444 37 -80.6382 38 -81.8773 39 -80.6382 40 -81.8773 41 -80.4990 42 -81.0365 43 -80.4990 44 -81.0365 45 -81.6691 46 -80.2754 47 -81.6691 48 -80.2754 49 -42.3771 50 -40.2375 51 -42.3771 52 -40.2375 53 -42.1936 54 -40.3394 55 -42.1936 56 -40.3393 57 -42.1678 58 -40.0326 59 -42.1678 60 -40.0327 61 -42.4527 62 -40.1442 63 -42.4527 64 -40.1442 65 -42.0493 66 -40.8268 67 -42.0492 68 -40.8268 69 -41.4089 70 -41.4722 71 -41.4089 72 -41.4722 73 -43.7358 74 -45.2832 75 -43.7358 76 -45.2832 77 -43.4760 78 -45.2056 79 -43.4760 80 -45.2056 81 -43.6083 82 -44.7698 83 -43.6083 84 -44.7698 85 -44.1910 86 -44.1694 87 -44.1910 88 -44.1694 89 -45.2355 90 -43.6659 91 -45.2355 92 -43.6659 93 -45.2817 94 -43.5185 95 -45.2817 96 -43.5185 E-fermi : -2.3519 XC(G=0): -4.4660 alpha+bet : -3.1374 Fermi energy: -2.3518739467 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1526 2.00000 2 -28.1411 2.00000 3 -26.4375 2.00000 4 -26.3976 2.00000 5 -26.2388 2.00000 6 -26.2077 2.00000 7 -25.6214 2.00000 8 -25.6213 2.00000 9 -25.2458 2.00000 10 -25.1883 2.00000 11 -25.0685 2.00000 12 -25.0424 2.00000 13 -24.9185 2.00000 14 -24.9114 2.00000 15 -24.9080 2.00000 16 -24.8886 2.00000 17 -24.1186 2.00000 18 -24.0538 2.00000 19 -24.0202 2.00000 20 -23.9961 2.00000 21 -23.9196 2.00000 22 -23.8823 2.00000 23 -23.3432 2.00000 24 -23.2724 2.00000 25 -23.2295 2.00000 26 -23.1977 2.00000 27 -22.7576 2.00000 28 -22.7464 2.00000 29 -22.1837 2.00000 30 -22.1745 2.00000 31 -21.6556 2.00000 32 -21.5838 2.00000 33 -21.3829 2.00000 34 -21.3053 2.00000 35 -20.8622 2.00000 36 -20.7442 2.00000 37 -20.6743 2.00000 38 -20.6705 2.00000 39 -20.5034 2.00000 40 -20.4892 2.00000 41 -14.4096 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2.00000 143 -4.4411 2.00000 144 -4.3812 2.00000 145 -4.3472 2.00000 146 -4.2491 2.00000 147 -4.1905 2.00000 148 -4.1851 2.00000 149 -4.1633 2.00000 150 -4.1602 2.00000 151 -3.9180 2.00000 152 -3.8129 2.00000 153 -3.5363 2.00000 154 -3.5302 2.00000 155 -2.7603 2.00000 156 -2.6458 2.00000 157 -2.5900 2.00000 158 -2.4455 1.99190 159 -2.4194 1.94369 160 -2.3677 1.34574 161 -2.3641 1.27129 162 -1.4751 0.00000 163 -1.2509 0.00000 164 -0.3250 0.00000 165 0.0883 0.00000 166 0.5019 0.00000 167 0.7692 0.00000 168 0.7701 0.00000 169 1.3225 0.00000 170 1.4002 0.00000 171 1.5472 0.00000 172 1.6915 0.00000 173 1.8892 0.00000 174 1.9693 0.00000 175 2.1192 0.00000 176 2.2670 0.00000 177 2.5082 0.00000 178 2.5894 0.00000 179 2.7180 0.00000 180 2.7837 0.00000 181 2.8845 0.00000 182 2.9146 0.00000 183 3.0515 0.00000 184 3.0607 0.00000 185 3.3053 0.00000 186 3.3499 0.00000 187 3.5061 0.00000 188 3.5878 0.00000 189 3.6754 0.00000 190 3.6952 0.00000 191 3.7924 0.00000 192 3.8240 0.00000 193 3.8245 0.00000 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-0.030982 -0.221134 4.67277 2.65808 22.03696 0.141933 0.094492 0.072197 1.75188 5.25801 20.55107 -0.065557 0.183867 0.128177 1.77993 2.61578 22.05412 -0.002697 0.058827 0.095337 5.35712 0.30771 20.55107 -0.065557 0.183867 0.128177 5.38517 7.56607 22.05412 -0.002697 0.058827 0.095337 3.18492 5.11830 22.98223 -0.030414 0.050033 0.122970 3.18412 2.80566 19.57274 0.074407 -0.121639 -0.088804 6.79015 0.16801 22.98223 -0.030414 0.050033 0.122970 6.78935 7.75595 19.57274 0.074407 -0.121639 -0.088804 1.35905 1.22616 17.19492 0.123673 -0.106316 -0.200065 5.85142 8.67443 13.39508 0.000415 -0.216495 -0.440666 4.96429 6.17645 17.19492 0.123673 -0.106316 -0.200065 2.24618 3.72414 13.39508 0.000415 -0.216495 -0.440666 2.33469 0.09726 16.61138 -0.179095 0.214565 -0.180513 4.87578 9.80333 13.97862 -0.090403 0.101867 -0.215668 5.93992 5.04756 16.61138 -0.179095 0.214565 -0.180513 1.27055 4.85303 13.97862 -0.090403 0.101867 -0.215668 1.51617 4.51888 16.87672 0.172270 0.093524 -0.187147 5.69430 5.38171 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0.001070 1.86616 9.78800 20.09594 0.000460 0.060166 0.008871 1.87489 8.02924 22.43400 -0.182421 -0.161152 -0.033117 5.47140 4.83770 20.09594 0.000460 0.060166 0.008871 5.48012 3.07895 22.43400 -0.182421 -0.161152 -0.033117 0.96933 4.94665 20.02495 -0.259388 -0.092293 -0.178588 0.96834 2.95567 22.49548 0.175303 -0.138236 -0.136594 4.57456 -0.00364 20.02495 -0.259388 -0.092293 -0.178588 4.57358 7.90596 22.49548 0.175303 -0.138236 -0.136594 1.54347 6.14190 20.92706 0.027220 -0.075060 -0.139278 1.53179 1.78100 21.56854 -0.038712 0.006000 -0.048040 5.14871 1.19160 20.92706 0.027220 -0.075060 -0.139278 5.13702 6.73129 21.56854 -0.038712 0.006000 -0.048040 2.38520 5.22575 23.54465 0.059188 -0.066609 -0.005958 2.37051 2.69280 19.02997 -0.226652 -0.071398 -0.162243 5.99044 0.27546 23.54465 0.059188 -0.066609 -0.005958 5.97575 7.64309 19.02997 -0.226652 -0.071398 -0.162243 0.35200 0.21921 23.58467 -0.028333 -0.024690 -0.024455 0.36989 7.70710 18.98004 0.175490 -0.016881 -0.148087 3.95724 5.16951 23.58467 -0.028333 -0.024690 -0.024455 3.97513 2.75681 18.98004 0.175490 -0.016881 -0.148087 ----------------------------------------------------------------------------------- total drift: -0.001301 -0.002519 -0.005754 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.4816455452 eV energy without entropy= -500.4112517172 energy(sigma->0) = -500.44644863 d Force = 0.2301314E-01[-0.146E-02, 0.475E-01] d Energy = 0.2280579E-01 0.207E-03 d Force = 0.1303319E+02[ 0.131E+02, 0.130E+02] d Ewald = 0.1303289E+02 0.300E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2562781E-01 (-0.4071619E+00) number of electron 319.9999982 magnetization augmentation part 24.3037132 magnetization free energy = -0.495548328301E+03 energy without entropy= -0.495479231147E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.6462356E-01 (-0.1035755E-01) number of electron 319.9999982 magnetization augmentation part 24.1864590 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1870 0.1870 free energy = -0.495612951858E+03 energy without entropy= -0.495553541526E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.5822571E-01 (-0.2697997E-02) number of electron 319.9999982 magnetization augmentation part 24.2794998 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4550 0.7257 0.1842 free energy = -0.495554726149E+03 energy without entropy= -0.495483819100E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.5161577E-02 (-0.1993441E-02) number of electron 319.9999982 magnetization augmentation part 24.2855921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3351 0.7514 0.1843 0.0697 free energy = -0.495559887726E+03 energy without entropy= -0.495494360243E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.4817683E-02 (-0.4099599E-02) number of electron 319.9999982 magnetization augmentation part 24.2880153 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6073 1.0983 1.0983 0.1855 0.0472 free energy = -0.495555070043E+03 energy without entropy= -0.495486164888E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.2016335E-02 (-0.4800405E-03) number of electron 319.9999982 magnetization augmentation part 24.2401622 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6830 1.8504 1.0295 0.2908 0.1970 0.0473 free energy = -0.495557086378E+03 energy without entropy= -0.495486009830E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1153098E-02 (-0.1897829E-02) number of electron 319.9999982 magnetization augmentation part 24.3232143 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7460 2.3584 0.8889 0.7749 0.2034 0.2034 0.0473 free energy = -0.495555933280E+03 energy without entropy= -0.495489487869E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1182749E-02 (-0.5395692E-04) number of electron 319.9999982 magnetization augmentation part 24.2633736 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6953 2.3775 0.9673 0.7180 0.3569 0.2000 0.2000 0.0473 free energy = -0.495554750530E+03 energy without entropy= -0.495484851779E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4517762E-03 (-0.6216374E-04) number of electron 319.9999982 magnetization augmentation part 24.2954671 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6870 2.4744 0.9131 0.9131 0.4689 0.0473 0.2915 0.1939 0.1939 free energy = -0.495554298754E+03 energy without entropy= -0.495485035234E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1171096E-03 (-0.1521960E-04) number of electron 319.9999982 magnetization augmentation part 24.2894275 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7517 2.5360 1.1703 1.1703 0.7554 0.3936 0.0473 0.3026 0.1951 0.1951 free energy = -0.495554181644E+03 energy without entropy= -0.495484420308E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2953300E-04 (-0.1685897E-05) number of electron 319.9999982 magnetization augmentation part 24.2857373 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8254 2.6445 1.7157 1.1240 0.8137 0.8137 0.0473 0.4097 0.1951 0.1951 0.2958 free energy = -0.495554152111E+03 energy without entropy= -0.495484143959E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.6517803E-05 (-0.1012366E-05) number of electron 319.9999982 magnetization augmentation part 24.2857373 magnetization free energy = -0.495554158629E+03 energy without entropy= -0.495484009799E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4330 2 -41.4330 3 -44.7003 4 -44.7003 5 -99.8234 6 -96.4005 7 -99.8234 8 -96.4004 9 -79.5403 10 -76.2352 11 -79.5402 12 -76.2350 13 -79.5475 14 -76.1062 15 -79.5475 16 -76.1060 17 -79.2874 18 -76.5418 19 -79.2874 20 -76.5419 21 -79.4646 22 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150 -4.1496 2.00000 151 -3.9167 2.00000 152 -3.8138 2.00000 153 -3.5353 2.00000 154 -3.5288 2.00000 155 -2.7472 2.00000 156 -2.6354 2.00000 157 -2.5795 2.00000 158 -2.4328 1.99236 159 -2.4067 1.94602 160 -2.3543 1.34497 161 -2.3508 1.27162 162 -1.4547 0.00000 163 -1.2394 0.00000 164 -0.3176 0.00000 165 0.0987 0.00000 166 0.5036 0.00000 167 0.7735 0.00000 168 0.7814 0.00000 169 1.3395 0.00000 170 1.4012 0.00000 171 1.5609 0.00000 172 1.6992 0.00000 173 1.9022 0.00000 174 1.9689 0.00000 175 2.1145 0.00000 176 2.2710 0.00000 177 2.5188 0.00000 178 2.6011 0.00000 179 2.7089 0.00000 180 2.8008 0.00000 181 2.8810 0.00000 182 2.9134 0.00000 183 3.0588 0.00000 184 3.0726 0.00000 185 3.2945 0.00000 186 3.3531 0.00000 187 3.5051 0.00000 188 3.5891 0.00000 189 3.6879 0.00000 190 3.7064 0.00000 191 3.7945 0.00000 192 3.8218 0.00000 193 3.8262 0.00000 194 3.9540 0.00000 195 3.9940 0.00000 196 4.0963 0.00000 197 4.1226 0.00000 198 4.2401 0.00000 199 4.2920 0.00000 200 4.3229 0.00000 201 4.4293 0.00000 202 4.4630 0.00000 203 4.5329 0.00000 204 4.6468 0.00000 205 4.7760 0.00000 206 4.8275 0.00000 207 4.8581 0.00000 208 4.9508 0.00000 209 5.0134 0.00000 210 5.0798 0.00000 211 5.1061 0.00000 212 5.1557 0.00000 213 5.2313 0.00000 214 5.2649 0.00000 215 5.2938 0.00000 216 5.4244 0.00000 217 5.4966 0.00000 218 5.5148 0.00000 219 5.5847 0.00000 220 5.6150 0.00000 221 5.6359 0.00000 222 5.8091 0.00000 223 5.8257 0.00000 224 5.8682 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.1900 2.00000 2 -28.1843 2.00000 3 -26.4304 2.00000 4 -26.4097 2.00000 5 -26.2418 2.00000 6 -26.2256 2.00000 7 -25.6496 2.00000 8 -25.6491 2.00000 9 -25.2550 2.00000 10 -25.2176 2.00000 11 -25.1275 2.00000 12 -25.1116 2.00000 13 -24.9113 2.00000 14 -24.9066 2.00000 15 -24.9035 2.00000 16 -24.8984 2.00000 17 -24.1046 2.00000 18 -24.0878 2.00000 19 -24.0341 2.00000 20 -23.9943 2.00000 21 -23.9534 2.00000 22 -23.9231 2.00000 23 -23.3866 2.00000 24 -23.3539 2.00000 25 -23.2048 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21.14853 0.079519 0.010870 0.383829 3.21925 8.13410 18.25861 0.026975 0.026769 0.211630 3.99071 1.77351 12.34881 -0.443380 0.319094 -1.484657 6.82448 3.18380 18.25861 0.026975 0.026769 0.211630 0.38547 6.72381 12.34881 -0.443380 0.319094 -1.484657 0.67847 2.17642 18.59570 0.033226 0.014144 0.127788 6.53042 7.73288 12.04996 0.467436 -0.289366 0.268308 4.28370 7.12671 18.59570 0.033226 0.014144 0.127788 2.92519 2.78258 12.04996 0.467436 -0.289366 0.268308 3.18018 9.15691 19.36039 0.024718 0.090059 0.138584 4.03060 0.75340 11.27865 0.007700 0.396721 0.457552 6.78542 4.20662 19.36039 0.024718 0.090059 0.138584 0.42537 5.70369 11.27865 0.007700 0.396721 0.457552 3.54473 8.77412 16.96485 -0.054079 -0.047880 0.254619 3.67347 1.12733 13.66933 0.001853 -0.333906 1.217063 7.14996 3.82383 16.96485 -0.054079 -0.047880 0.254619 0.06823 6.07763 13.66933 0.001853 -0.333906 1.217063 1.89583 7.45476 18.18396 -0.006454 0.008148 0.141671 5.31508 2.45511 12.46706 0.039852 0.056242 0.375424 5.50106 2.50447 18.18396 -0.006454 0.008148 0.141671 1.70985 7.40541 12.46706 0.039852 0.056242 0.375424 1.58847 0.70781 16.38946 0.093785 -0.001501 0.473024 5.62200 9.19278 14.20054 0.056044 0.084709 0.629500 5.19370 5.65810 16.38946 0.093785 -0.001501 0.473024 2.01677 4.24249 14.20054 0.056044 0.084709 0.629500 2.37590 5.00233 16.95806 -0.084856 0.011730 0.536826 4.83457 4.89826 13.63194 -0.094138 -0.031506 0.592320 5.98113 0.05203 16.95806 -0.084856 0.011730 0.536826 1.22934 9.84856 13.63194 -0.094138 -0.031506 0.592320 0.40072 7.92713 15.79183 0.177040 0.161695 0.847686 6.80975 1.97346 14.79817 0.059457 0.013039 0.800814 4.00595 2.97683 15.79183 0.177040 0.161695 0.847686 3.20452 6.92376 14.79817 0.059457 0.013039 0.800814 1.07248 0.33030 20.53771 -0.136717 -0.020452 -0.014211 1.06934 7.61035 22.03797 0.015966 0.024106 0.056502 4.67772 5.28060 20.53771 -0.136717 -0.020452 -0.014211 4.67457 2.66006 22.03797 0.015966 0.024106 0.056502 1.74665 5.25823 20.55478 -0.078900 -0.102885 -0.045310 1.78087 2.61381 22.05793 0.149092 -0.059942 -0.051385 5.35188 0.30794 20.55478 -0.078900 -0.102885 -0.045310 5.38610 7.56410 22.05793 0.149092 -0.059942 -0.051385 3.18466 5.11998 22.98368 -0.006869 0.041303 0.069848 3.18520 2.80221 19.56924 0.004817 -0.101863 -0.094728 6.78989 0.16968 22.98368 -0.006869 0.041303 0.069848 6.79044 7.75251 19.56924 0.004817 -0.101863 -0.094728 1.35905 1.22616 17.19492 0.128281 -0.110933 -0.207091 5.85142 8.67443 13.39508 0.002185 -0.219316 -0.444906 4.96429 6.17645 17.19492 0.128281 -0.110933 -0.207091 2.24618 3.72414 13.39508 0.002185 -0.219316 -0.444906 2.33469 0.09726 16.61138 -0.170971 0.205521 -0.171864 4.87578 9.80333 13.97862 -0.092987 0.104348 -0.217707 5.93992 5.04756 16.61138 -0.170971 0.205521 -0.171864 1.27055 4.85303 13.97862 -0.092987 0.104348 -0.217707 1.51617 4.51888 16.87672 0.158519 0.085743 -0.180933 5.69430 5.38171 13.71328 0.098708 0.109934 -0.252937 5.12141 9.46917 16.87672 0.158519 0.085743 -0.180933 2.08906 0.43142 13.71328 0.098708 0.109934 -0.252937 2.18513 5.81929 17.47167 -0.027962 -0.098245 -0.188729 5.02534 4.08130 13.11833 0.008745 -0.097506 -0.257088 5.79037 0.86900 17.47167 -0.027962 -0.098245 -0.188729 1.42010 9.03159 13.11833 0.008745 -0.097506 -0.257088 0.98930 7.66266 16.53308 -0.190678 0.018438 -0.468685 6.22117 2.23793 14.05692 -0.090994 0.037621 -0.530137 4.59454 2.71236 16.53308 -0.190678 0.018438 -0.468685 2.61593 7.18823 14.05692 -0.090994 0.037621 -0.530137 0.26598 7.16896 15.18459 -0.033071 -0.325093 -0.582756 6.94449 2.73163 15.40541 -0.017269 -0.156155 -0.490692 3.87121 2.21866 15.18459 -0.033071 -0.325093 -0.582756 3.33926 7.68193 15.40541 -0.017269 -0.156155 -0.490692 0.70887 0.92634 19.82025 0.053369 0.148061 -0.102372 0.68988 7.01338 22.73071 0.024827 0.233995 -0.040542 4.31411 5.87663 19.82025 0.053369 0.148061 -0.102372 4.29512 2.06309 22.73071 0.024827 0.233995 -0.040542 1.86509 9.78953 20.09528 0.148852 -0.006906 -0.077991 1.87501 8.02725 22.43466 -0.084734 -0.103741 0.013888 5.47032 4.83924 20.09528 0.148852 -0.006906 -0.077991 5.48024 3.07695 22.43466 -0.084734 -0.103741 0.013888 0.96570 4.94463 20.02017 -0.166329 -0.033145 -0.085991 0.97087 2.95221 22.49272 0.007515 -0.053480 -0.034862 4.57093 -0.00566 20.02017 -0.166329 -0.033145 -0.085991 4.57610 7.90251 22.49272 0.007515 -0.053480 -0.034862 1.54446 6.14104 20.92183 -0.042786 0.138303 -0.048454 1.53048 1.78190 21.56574 -0.004373 0.048322 -0.014160 5.14969 1.19075 20.92183 -0.042786 0.138303 -0.048454 5.13572 6.73219 21.56574 -0.004373 0.048322 -0.014160 2.38746 5.22426 23.54784 -0.005829 -0.060195 0.014602 2.36772 2.69176 19.02767 -0.136394 -0.065036 -0.123342 5.99269 0.27397 23.54784 -0.005829 -0.060195 0.014602 5.97296 7.64206 19.02767 -0.136394 -0.065036 -0.123342 0.35014 0.21909 23.58695 0.017572 -0.025025 -0.011262 0.37236 7.70717 18.97732 0.141901 -0.021494 -0.145011 3.95537 5.16939 23.58695 0.017572 -0.025025 -0.011262 3.97759 2.75688 18.97732 0.141901 -0.021494 -0.145011 ----------------------------------------------------------------------------------- total drift: -0.002532 0.001821 0.002018 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.5116520585 eV energy without entropy= -500.4415032281 energy(sigma->0) = -500.47657764 d Force = 0.2997371E-01[ 0.211E-01, 0.388E-01] d Energy = 0.3000651E-01-0.328E-04 d Force = 0.1439124E+02[ 0.144E+02, 0.144E+02] d Ewald = 0.1439118E+02 0.591E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.030007 1 .order -0.029974 -0.038811 -0.021136 (g-gl).g = 0.115E+00 g.g = 0.110E+00 gl.gl = 0.323E+00 g(Force) = 0.110E+00 g(Stress)= 0.000E+00 ortho =-0.486E-02 gamma = 0.35769 trial = 0.35728 opt step = 0.78452 (harmonic = 0.78452) maximal distance =0.02096545 next E = -500.524256 (d E = -0.04261) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.5948563E-02 (-0.5827741E+00) number of electron 319.9999978 magnetization augmentation part 24.3176413 magnetization free energy = -0.495560100674E+03 energy without entropy= -0.495491508491E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.7579877E-01 (-0.1452400E-01) number of electron 319.9999978 magnetization augmentation part 24.1951813 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2074 0.2074 free energy = -0.495635899445E+03 energy without entropy= -0.495576961953E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.6654804E-01 (-0.3085916E-02) number of electron 319.9999979 magnetization augmentation part 24.2973139 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4757 0.7616 0.1898 free energy = -0.495569351408E+03 energy without entropy= -0.495498895210E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1010736E-02 (-0.7828277E-03) number of electron 319.9999978 magnetization augmentation part 24.2837419 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3716 0.7449 0.2195 0.1505 free energy = -0.495570362143E+03 energy without entropy= -0.495501727255E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.4189384E-02 (-0.5652418E-02) number of electron 319.9999978 magnetization augmentation part 24.2843461 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6967 1.4425 1.1148 0.1835 0.0459 free energy = -0.495574551528E+03 energy without entropy= -0.495509091230E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.3036255E-03 (-0.2077028E-02) number of electron 319.9999978 magnetization augmentation part 24.3649701 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6594 1.7737 0.9771 0.3247 0.1753 0.0460 free energy = -0.495574247902E+03 energy without entropy= -0.495512278247E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.5380602E-02 (-0.7996903E-04) number of electron 319.9999978 magnetization augmentation part 24.2791685 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6895 2.1442 0.9976 0.4910 0.2878 0.1703 0.0459 free energy = -0.495568867301E+03 energy without entropy= -0.495498144730E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.7877009E-03 (-0.7600531E-03) number of electron 319.9999978 magnetization augmentation part 24.3264359 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7156 2.4621 0.8781 0.8781 0.3525 0.2271 0.1655 0.0459 free energy = -0.495569655001E+03 energy without entropy= -0.495502704404E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1132014E-02 (-0.4251830E-04) number of electron 319.9999978 magnetization augmentation part 24.2979930 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7074 2.5271 0.9313 0.9313 0.4890 0.3420 0.2271 0.1652 0.0459 free energy = -0.495568522987E+03 energy without entropy= -0.495499076400E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.2923022E-04 (-0.1378468E-04) number of electron 319.9999978 magnetization augmentation part 24.3014927 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7734 2.5415 1.1801 1.1801 0.8383 0.4418 0.3422 0.2254 0.1651 0.0459 free energy = -0.495568552217E+03 energy without entropy= -0.495499111769E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3841450E-04 (-0.3124254E-05) number of electron 319.9999978 magnetization augmentation part 24.2943236 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8403 2.6210 1.6770 1.1055 0.8921 0.8921 0.4313 0.3487 0.2246 0.1651 0.0459 free energy = -0.495568513803E+03 energy without entropy= -0.495498691842E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.2546381E-05 (-0.7826770E-06) number of electron 319.9999978 magnetization augmentation part 24.2943236 magnetization free energy = -0.495568516349E+03 energy without entropy= -0.495498716809E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4446 2 -41.4446 3 -44.7335 4 -44.7335 5 -99.8410 6 -96.3881 7 -99.8410 8 -96.3880 9 -79.5695 10 -76.2200 11 -79.5696 12 -76.2200 13 -79.5796 14 -76.0886 15 -79.5796 16 -76.0886 17 -79.2609 18 -76.5336 19 -79.2609 20 -76.5336 21 -79.5173 22 -76.4215 23 -79.5173 24 -76.4214 25 -78.6156 26 -76.9245 27 -78.6156 28 -76.9245 29 -78.7075 30 -76.6230 31 -78.7075 32 -76.6230 33 -78.1548 34 -77.5592 35 -78.1548 36 -77.5592 37 -80.6920 38 -81.8651 39 -80.6920 40 -81.8651 41 -80.5186 42 -81.0520 43 -80.5186 44 -81.0520 45 -81.6707 46 -80.2816 47 -81.6707 48 -80.2816 49 -42.4289 50 -40.2315 51 -42.4289 52 -40.2315 53 -42.2188 54 -40.3363 55 -42.2188 56 -40.3363 57 -42.1966 58 -40.0266 59 -42.1966 60 -40.0266 61 -42.5178 62 -40.1350 63 -42.5178 64 -40.1350 65 -42.1070 66 -40.8322 67 -42.1070 68 -40.8322 69 -41.4357 70 -41.4847 71 -41.4357 72 -41.4847 73 -43.8509 74 -45.2370 75 -43.8509 76 -45.2370 77 -43.6515 78 -45.2837 79 -43.6515 80 -45.2837 81 -43.5261 82 -44.9075 83 -43.5261 84 -44.9075 85 -44.3575 86 -44.1563 87 -44.3575 88 -44.1563 89 -45.2679 90 -43.6249 91 -45.2679 92 -43.6249 93 -45.2993 94 -43.5282 95 -45.2993 96 -43.5282 E-fermi : -2.3245 XC(G=0): -4.4615 alpha+bet : -3.1374 Fermi energy: -2.3244737080 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2449 2.00000 2 -28.2334 2.00000 3 -26.4475 2.00000 4 -26.4045 2.00000 5 -26.2644 2.00000 6 -26.2306 2.00000 7 -25.6822 2.00000 8 -25.6802 2.00000 9 -25.3410 2.00000 10 -25.2791 2.00000 11 -25.1270 2.00000 12 -25.1025 2.00000 13 -24.8943 2.00000 14 -24.8937 2.00000 15 -24.8837 2.00000 16 -24.8757 2.00000 17 -24.1706 2.00000 18 -24.1377 2.00000 19 -24.0792 2.00000 20 -24.0525 2.00000 21 -23.9824 2.00000 22 -23.9666 2.00000 23 -23.3870 2.00000 24 -23.3204 2.00000 25 -23.2715 2.00000 26 -23.2400 2.00000 27 -22.7997 2.00000 28 -22.7878 2.00000 29 -22.1965 2.00000 30 -22.1875 2.00000 31 -21.6528 2.00000 32 -21.5826 2.00000 33 -21.3766 2.00000 34 -21.2997 2.00000 35 -20.8437 2.00000 36 -20.7267 2.00000 37 -20.6498 2.00000 38 -20.6461 2.00000 39 -20.4739 2.00000 40 -20.4609 2.00000 41 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2.00000 92 -8.4109 2.00000 93 -8.3895 2.00000 94 -8.2185 2.00000 95 -8.2099 2.00000 96 -8.1377 2.00000 97 -8.1298 2.00000 98 -8.1007 2.00000 99 -8.0967 2.00000 100 -8.0261 2.00000 101 -7.9856 2.00000 102 -7.9662 2.00000 103 -7.9379 2.00000 104 -7.8581 2.00000 105 -7.8475 2.00000 106 -7.8182 2.00000 107 -7.7242 2.00000 108 -7.7098 2.00000 109 -7.6530 2.00000 110 -7.5269 2.00000 111 -7.5009 2.00000 112 -7.3987 2.00000 113 -7.3291 2.00000 114 -7.3163 2.00000 115 -7.3160 2.00000 116 -7.2959 2.00000 117 -7.2411 2.00000 118 -7.2070 2.00000 119 -7.1385 2.00000 120 -7.1005 2.00000 121 -7.1000 2.00000 122 -6.9185 2.00000 123 -6.5248 2.00000 124 -6.3686 2.00000 125 -6.2883 2.00000 126 -6.1608 2.00000 127 -6.0168 2.00000 128 -5.9646 2.00000 129 -5.8325 2.00000 130 -5.8261 2.00000 131 -5.7796 2.00000 132 -5.7481 2.00000 133 -5.7034 2.00000 134 -5.6758 2.00000 135 -5.5685 2.00000 136 -5.5649 2.00000 137 -5.2169 2.00000 138 -4.9866 2.00000 139 -4.7617 2.00000 140 -4.7476 2.00000 141 -4.6819 2.00000 142 -4.6660 2.00000 143 -4.4275 2.00000 144 -4.3853 2.00000 145 -4.3299 2.00000 146 -4.2571 2.00000 147 -4.1682 2.00000 148 -4.1617 2.00000 149 -4.1411 2.00000 150 -4.1385 2.00000 151 -3.9158 2.00000 152 -3.8155 2.00000 153 -3.5351 2.00000 154 -3.5281 2.00000 155 -2.7328 2.00000 156 -2.6250 2.00000 157 -2.5690 2.00000 158 -2.4197 1.99295 159 -2.3935 1.94919 160 -2.3404 1.34824 161 -2.3370 1.27644 162 -1.4317 0.00000 163 -1.2269 0.00000 164 -0.3106 0.00000 165 0.1097 0.00000 166 0.5045 0.00000 167 0.7778 0.00000 168 0.7936 0.00000 169 1.3578 0.00000 170 1.4006 0.00000 171 1.5730 0.00000 172 1.7064 0.00000 173 1.9149 0.00000 174 1.9675 0.00000 175 2.1068 0.00000 176 2.2738 0.00000 177 2.5299 0.00000 178 2.6062 0.00000 179 2.7009 0.00000 180 2.8184 0.00000 181 2.8754 0.00000 182 2.9102 0.00000 183 3.0691 0.00000 184 3.0810 0.00000 185 3.2788 0.00000 186 3.3546 0.00000 187 3.5010 0.00000 188 3.5889 0.00000 189 3.6987 0.00000 190 3.7165 0.00000 191 3.7971 0.00000 192 3.8134 0.00000 193 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-0.000 -0.002 -0.002 -0.000 0.000 0.000 0.000 0.012 0.015 0.012 0.000 0.031 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289772 Edisp (eV): -4.95567 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77143.53201 77205.40333-83466.22697 -303.43768 1094.15655 390.02723 Hartree 82009.13484 82276.19505-76200.47494 -162.32751 505.81776 195.52710 E(xc) -1468.23540 -1470.06508 -1470.45526 -0.87965 3.35694 0.90345 Local ************************155394.52309 427.59251 -1441.13391 -528.91766 n-local -844.93860 -845.15106 -848.77080 1.04688 4.67029 1.43348 augment 207.64225 213.86667 214.49660 2.58410 -10.66410 -3.92095 Kinetic 6070.42369 6159.34319 6169.09628 34.83341 -156.57815 -55.42419 Fock 0.00000 0.00000 0.00000 0.00000 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-1.259330 3.60523 4.95029 15.29500 -0.058619 -0.020481 -1.259330 6.76187 8.93667 21.14363 0.075212 -0.012576 0.394942 3.15663 3.98638 21.14363 0.075212 -0.012576 0.394942 3.21744 8.13335 18.27003 0.216237 0.201256 -0.025355 3.99071 1.77351 12.34881 -0.445928 0.319790 -1.508663 6.82267 3.18306 18.27003 0.216237 0.201256 -0.025355 0.38547 6.72381 12.34881 -0.445928 0.319790 -1.508663 0.67811 2.17899 18.60331 0.071554 -0.054308 0.168232 6.53042 7.73288 12.04996 0.468248 -0.289640 0.274192 4.28335 7.12929 18.60331 0.071554 -0.054308 0.168232 2.92519 2.78258 12.04996 0.468248 -0.289640 0.274192 3.18047 9.15909 19.36667 0.033774 0.102705 0.202614 4.03060 0.75340 11.27865 0.007660 0.400815 0.465461 6.78571 4.20879 19.36667 0.033774 0.102705 0.202614 0.42537 5.70369 11.27865 0.007660 0.400815 0.465461 3.54467 8.77325 16.97448 -0.077470 -0.063792 0.286728 3.67347 1.12733 13.66933 0.001549 -0.336731 1.235045 7.14991 3.82295 16.97448 -0.077470 -0.063792 0.286728 0.06823 6.07763 13.66933 0.001549 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5.69430 5.38171 13.71328 0.101047 0.111206 -0.255037 5.12141 9.46917 16.87672 0.142114 0.076511 -0.173269 2.08906 0.43142 13.71328 0.101047 0.111206 -0.255037 2.18513 5.81929 17.47167 -0.025734 -0.112845 -0.196062 5.02534 4.08130 13.11833 0.008848 -0.100991 -0.259700 5.79037 0.86900 17.47167 -0.025734 -0.112845 -0.196062 1.42010 9.03159 13.11833 0.008848 -0.100991 -0.259700 0.98930 7.66266 16.53308 -0.196607 0.021237 -0.484187 6.22117 2.23793 14.05692 -0.094450 0.038964 -0.537306 4.59454 2.71236 16.53308 -0.196607 0.021237 -0.484187 2.61593 7.18823 14.05692 -0.094450 0.038964 -0.537306 0.26598 7.16896 15.18459 -0.033507 -0.333131 -0.591984 6.94449 2.73163 15.40541 -0.016421 -0.155233 -0.486124 3.87121 2.21866 15.18459 -0.033507 -0.333131 -0.591984 3.33926 7.68193 15.40541 -0.016421 -0.155233 -0.486124 0.71098 0.92793 19.81987 0.026232 0.222087 -0.213754 0.68770 7.01821 22.73371 0.048659 0.263685 -0.092248 4.31621 5.87822 19.81987 0.026232 0.222087 -0.213754 4.29294 2.06791 22.73371 0.048659 0.263685 -0.092248 1.86380 9.79136 20.09449 0.336144 -0.093088 -0.186745 1.87515 8.02486 22.43545 0.032925 -0.035665 0.070285 5.46904 4.84107 20.09449 0.336144 -0.093088 -0.186745 5.48038 3.07457 22.43545 0.032925 -0.035665 0.070285 0.96136 4.94221 20.01446 -0.060473 0.035836 0.023920 0.97388 2.94808 22.48942 -0.199492 0.050521 0.087740 4.56660 -0.00808 20.01446 -0.060473 0.035836 0.023920 4.57912 7.89837 22.48942 -0.199492 0.050521 0.087740 1.54564 6.14002 20.91558 -0.124326 0.405057 0.058371 1.52892 1.78297 21.56238 0.037709 0.099393 0.027624 5.15087 1.18973 20.91558 -0.124326 0.405057 0.058371 5.13416 6.73327 21.56238 0.037709 0.099393 0.027624 2.39015 5.22248 23.55166 -0.080896 -0.053616 0.038403 2.36438 2.69053 19.02492 -0.030042 -0.057909 -0.077979 5.99539 0.27219 23.55166 -0.080896 -0.053616 0.038403 5.96961 7.64083 19.02492 -0.030042 -0.057909 -0.077979 0.34791 0.21895 23.58969 0.070886 -0.025391 0.003826 0.37530 7.70725 18.97406 0.101673 -0.026916 -0.140907 3.95315 5.16924 23.58969 0.070886 -0.025391 0.003826 3.98054 2.75696 18.97406 0.101673 -0.026916 -0.140907 ----------------------------------------------------------------------------------- total drift: -0.002610 0.001230 -0.003855 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.5241909553 eV energy without entropy= -500.4543914153 energy(sigma->0) = -500.48929119 d Force = 0.1249147E-01[-0.291E-03, 0.253E-01] d Energy = 0.1253890E-01-0.474E-04 d Force = 0.1722458E+02[ 0.172E+02, 0.172E+02] d Ewald = 0.1722448E+02 0.106E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1979889E-01 (-0.1922306E+00) number of electron 319.9999979 magnetization augmentation part 24.3009972 magnetization free energy = -0.495588312689E+03 energy without entropy= -0.495518868247E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1238883E-01 (-0.4150064E-02) number of electron 319.9999979 magnetization augmentation part 24.2223126 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1261 0.1261 free energy = -0.495600701520E+03 energy without entropy= -0.495534688207E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.7249992E-02 (-0.3236190E-02) number of electron 319.9999979 magnetization augmentation part 24.3364948 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4942 0.9264 0.0620 free energy = -0.495593451527E+03 energy without entropy= -0.495527270864E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1904570E-02 (-0.2012279E-03) number of electron 319.9999979 magnetization augmentation part 24.2839829 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4225 0.9297 0.0609 0.2768 free energy = -0.495591546957E+03 energy without entropy= -0.495521646321E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.2397215E-02 (-0.1735852E-02) number of electron 319.9999979 magnetization augmentation part 24.2842757 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7001 1.7281 0.9661 0.0613 0.0449 free energy = -0.495593944173E+03 energy without entropy= -0.495525954282E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2268676E-02 (-0.8187495E-03) number of electron 319.9999979 magnetization augmentation part 24.3164712 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7274 2.0349 0.9193 0.5771 0.0610 0.0448 free energy = -0.495591675497E+03 energy without entropy= -0.495523610651E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.5075555E-03 (-0.2821418E-04) number of electron 319.9999979 magnetization augmentation part 24.2960923 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7625 2.2422 0.9075 0.9075 0.4120 0.0610 0.0448 free energy = -0.495591167942E+03 energy without entropy= -0.495521586613E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2721497E-04 (-0.1099557E-04) number of electron 319.9999979 magnetization augmentation part 24.2909560 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7560 2.3646 0.9978 0.9978 0.5201 0.3062 0.0610 0.0448 free energy = -0.495591195157E+03 energy without entropy= -0.495521295587E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2499314E-04 (-0.2986406E-05) number of electron 319.9999979 magnetization augmentation part 24.2942064 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7573 2.4219 1.0600 1.0600 0.5579 0.5579 0.0610 0.0448 0.2949 free energy = -0.495591170163E+03 energy without entropy= -0.495521526913E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.8571515E-06 (-0.6725676E-06) number of electron 319.9999979 magnetization augmentation part 24.2942064 magnetization free energy = -0.495591169306E+03 energy without entropy= -0.495521476880E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4527 2 -41.4527 3 -44.7359 4 -44.7359 5 -99.8515 6 -96.3841 7 -99.8515 8 -96.3841 9 -79.5833 10 -76.2146 11 -79.5833 12 -76.2145 13 -79.5958 14 -76.0811 15 -79.5958 16 -76.0811 17 -79.2741 18 -76.5316 19 -79.2741 20 -76.5316 21 -79.5217 22 -76.4170 23 -79.5217 24 -76.4172 25 -78.6316 26 -76.9281 27 -78.6316 28 -76.9281 29 -78.7203 30 -76.6249 31 -78.7203 32 -76.6249 33 -78.1656 34 -77.5691 35 -78.1657 36 -77.5691 37 -80.6782 38 -81.8689 39 -80.6782 40 -81.8689 41 -80.5048 42 -81.0490 43 -80.5048 44 -81.0490 45 -81.6725 46 -80.2591 47 -81.6725 48 -80.2591 49 -42.4458 50 -40.2329 51 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-7.2330 2.00000 118 -7.2178 2.00000 119 -7.1266 2.00000 120 -7.1069 2.00000 121 -7.1028 2.00000 122 -6.9286 2.00000 123 -6.5285 2.00000 124 -6.3745 2.00000 125 -6.2912 2.00000 126 -6.1650 2.00000 127 -6.0270 2.00000 128 -5.9738 2.00000 129 -5.8438 2.00000 130 -5.8389 2.00000 131 -5.7901 2.00000 132 -5.7584 2.00000 133 -5.7157 2.00000 134 -5.6876 2.00000 135 -5.5817 2.00000 136 -5.5764 2.00000 137 -5.2249 2.00000 138 -4.9953 2.00000 139 -4.7597 2.00000 140 -4.7477 2.00000 141 -4.6824 2.00000 142 -4.6637 2.00000 143 -4.4266 2.00000 144 -4.3910 2.00000 145 -4.3269 2.00000 146 -4.2636 2.00000 147 -4.1647 2.00000 148 -4.1578 2.00000 149 -4.1378 2.00000 150 -4.1350 2.00000 151 -3.9185 2.00000 152 -3.8197 2.00000 153 -3.5377 2.00000 154 -3.5306 2.00000 155 -2.7274 2.00000 156 -2.6221 2.00000 157 -2.5660 2.00000 158 -2.4151 1.99320 159 -2.3889 1.95059 160 -2.3355 1.35028 161 -2.3320 1.27912 162 -1.4276 0.00000 163 -1.2205 0.00000 164 -0.3099 0.00000 165 0.1128 0.00000 166 0.5017 0.00000 167 0.7808 0.00000 168 0.8051 0.00000 169 1.3587 0.00000 170 1.4006 0.00000 171 1.5782 0.00000 172 1.7144 0.00000 173 1.9218 0.00000 174 1.9695 0.00000 175 2.1019 0.00000 176 2.2745 0.00000 177 2.5318 0.00000 178 2.6063 0.00000 179 2.6981 0.00000 180 2.8191 0.00000 181 2.8744 0.00000 182 2.9045 0.00000 183 3.0645 0.00000 184 3.0900 0.00000 185 3.2756 0.00000 186 3.3582 0.00000 187 3.5026 0.00000 188 3.5904 0.00000 189 3.7024 0.00000 190 3.7172 0.00000 191 3.8027 0.00000 192 3.8151 0.00000 193 3.8331 0.00000 194 3.9664 0.00000 195 4.0061 0.00000 196 4.0958 0.00000 197 4.1285 0.00000 198 4.2080 0.00000 199 4.3211 0.00000 200 4.3283 0.00000 201 4.4221 0.00000 202 4.4607 0.00000 203 4.5445 0.00000 204 4.6223 0.00000 205 4.7616 0.00000 206 4.7918 0.00000 207 4.8374 0.00000 208 4.9432 0.00000 209 5.0078 0.00000 210 5.0949 0.00000 211 5.1236 0.00000 212 5.1359 0.00000 213 5.2238 0.00000 214 5.2542 0.00000 215 5.3091 0.00000 216 5.4167 0.00000 217 5.5018 0.00000 218 5.5067 0.00000 219 5.5907 0.00000 220 5.6201 0.00000 221 5.6361 0.00000 222 5.8004 0.00000 223 5.8137 0.00000 224 5.8586 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.2594 2.00000 2 -28.2537 2.00000 3 -26.4481 2.00000 4 -26.4277 2.00000 5 -26.2610 2.00000 6 -26.2451 2.00000 7 -25.6779 2.00000 8 -25.6769 2.00000 9 -25.2967 2.00000 10 -25.2613 2.00000 11 -25.1278 2.00000 12 -25.1153 2.00000 13 -24.8875 2.00000 14 -24.8823 2.00000 15 -24.8791 2.00000 16 -24.8752 2.00000 17 -24.1407 2.00000 18 -24.1276 2.00000 19 -24.0793 2.00000 20 -24.0512 2.00000 21 -23.9991 2.00000 22 -23.9812 2.00000 23 -23.4252 2.00000 24 -23.3933 2.00000 25 -23.2417 2.00000 26 -23.2235 2.00000 27 -22.8081 2.00000 28 -22.8022 2.00000 29 -22.2055 2.00000 30 -22.2011 2.00000 31 -21.6263 2.00000 32 -21.5891 2.00000 33 -21.3768 2.00000 34 -21.3431 2.00000 35 -20.8109 2.00000 36 -20.7587 2.00000 37 -20.6336 2.00000 38 -20.6281 2.00000 39 -20.4669 2.00000 40 -20.4605 2.00000 41 -14.5166 2.00000 42 -14.4097 2.00000 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0.241E+02 -.626E+01 0.329E+00 0.450E+01 0.591E-04 -.136E-03 -.834E-02 ----------------------------------------------------------------------------------------------- 0.648E+02 -.190E+02 -.121E+03 -.185E-12 -.410E-12 -.153E-11 -.648E+02 0.190E+02 0.123E+03 -.981E-04 -.481E-01 -.176E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 15.29500 -0.059743 -0.021604 -1.265685 3.60523 4.95029 15.29500 -0.059743 -0.021604 -1.265685 6.76279 8.93813 21.14370 0.068019 -0.031523 0.359215 3.15755 3.98783 21.14370 0.068019 -0.031523 0.359215 3.21790 8.13425 18.27546 0.167716 0.161252 -0.011437 3.99071 1.77351 12.34881 -0.447699 0.321053 -1.521302 6.82314 3.18395 18.27546 0.167716 0.161252 -0.011437 0.38547 6.72381 12.34881 -0.447699 0.321053 -1.521302 0.67838 2.17991 18.60809 0.074465 -0.059513 0.169718 6.53042 7.73288 12.04996 0.468685 -0.289989 0.277730 4.28362 7.13021 18.60809 0.074465 -0.059513 0.169718 2.92519 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-0.119083 -0.216489 5.85142 8.67443 13.39508 0.006091 -0.224616 -0.452854 4.96429 6.17645 17.19492 0.136755 -0.119083 -0.216489 2.24618 3.72414 13.39508 0.006091 -0.224616 -0.452854 2.33469 0.09726 16.61138 -0.164118 0.196306 -0.157032 4.87578 9.80333 13.97862 -0.097188 0.108780 -0.221262 5.93992 5.04756 16.61138 -0.164118 0.196306 -0.157032 1.27055 4.85303 13.97862 -0.097188 0.108780 -0.221262 1.51617 4.51888 16.87672 0.145575 0.077994 -0.169952 5.69430 5.38171 13.71328 0.102358 0.112029 -0.256470 5.12141 9.46917 16.87672 0.145575 0.077994 -0.169952 2.08906 0.43142 13.71328 0.102358 0.112029 -0.256470 2.18513 5.81929 17.47167 -0.025611 -0.113464 -0.194001 5.02534 4.08130 13.11833 0.008796 -0.103036 -0.261238 5.79037 0.86900 17.47167 -0.025611 -0.113464 -0.194001 1.42010 9.03159 13.11833 0.008796 -0.103036 -0.261238 0.98930 7.66266 16.53308 -0.197857 0.021717 -0.485522 6.22117 2.23793 14.05692 -0.097101 0.040309 -0.541853 4.59454 2.71236 16.53308 -0.197857 0.021717 -0.485522 2.61593 7.18823 14.05692 -0.097101 0.040309 -0.541853 0.26598 7.16896 15.18459 -0.033489 -0.336015 -0.596166 6.94449 2.73163 15.40541 -0.017242 -0.158457 -0.488930 3.87121 2.21866 15.18459 -0.033489 -0.336015 -0.596166 3.33926 7.68193 15.40541 -0.017242 -0.158457 -0.488930 0.71217 0.93009 19.81835 0.027616 0.214930 -0.207689 0.68694 7.02221 22.73460 0.021993 0.222926 -0.058335 4.31741 5.88039 19.81835 0.027616 0.214930 -0.207689 4.29218 2.07192 22.73460 0.021993 0.222926 -0.058335 1.86527 9.79168 20.09294 0.302881 -0.074043 -0.165733 1.87542 8.02347 22.43628 0.061842 -0.016881 0.077811 5.47051 4.84138 20.09294 0.302881 -0.074043 -0.165733 5.48066 3.07318 22.43628 0.061842 -0.016881 0.077811 0.95886 4.94125 20.01182 -0.059286 0.041287 0.039478 0.97411 2.94637 22.48835 -0.140578 0.039306 0.064975 4.56410 -0.00904 20.01182 -0.059286 0.041287 0.039478 4.57935 7.89667 22.48835 -0.140578 0.039306 0.064975 1.54544 6.14205 20.91289 -0.108205 0.293879 0.012761 1.52839 1.78412 21.56091 0.045387 0.060008 0.004690 5.15067 1.19176 20.91289 -0.108205 0.293879 0.012761 5.13363 6.73442 21.56091 0.045387 0.060008 0.004690 2.39096 5.22128 23.55377 -0.093752 -0.053489 0.037653 2.36256 2.68957 19.02308 0.016266 -0.053518 -0.059042 5.99620 0.27098 23.55377 -0.093752 -0.053489 0.037653 5.96779 7.63986 19.02308 0.016266 -0.053518 -0.059042 0.34726 0.21872 23.59105 0.087140 -0.024521 0.006769 0.37738 7.70712 18.97159 0.052850 -0.026707 -0.115765 3.95250 5.16902 23.59105 0.087140 -0.024521 0.006769 3.98262 2.75683 18.97159 0.052850 -0.026707 -0.115765 ----------------------------------------------------------------------------------- total drift: -0.002657 0.001778 -0.001650 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.5454893832 eV energy without entropy= -500.4757969567 energy(sigma->0) = -500.51064317 d Force = 0.2128278E-01[ 0.195E-01, 0.230E-01] d Energy = 0.2129843E-01-0.156E-04 d Force = 0.1096413E+02[ 0.110E+02, 0.110E+02] d Ewald = 0.1096414E+02-0.105E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.021298 1 .order -0.021283 -0.023047 -0.019518 (g-gl).g = 0.178E+00 g.g = 0.179E+00 gl.gl = 0.110E+00 g(Force) = 0.179E+00 g(Stress)= 0.000E+00 ortho =-0.681E-03 gamma = 1.61338 trial = 0.12957 opt step = 0.51827 (harmonic = 0.84618) maximal distance =0.02601533 next E = -500.599450 (d E = -0.07526) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2099314E-01 (-0.1731701E+01) number of electron 319.9999992 magnetization augmentation part 24.3111452 magnetization free energy = -0.495612163302E+03 energy without entropy= -0.495543657551E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.8152443E-01 (-0.3727361E-01) number of electron 319.9999992 magnetization augmentation part 24.1930159 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3136 0.3136 free energy = -0.495693687732E+03 energy without entropy= -0.495634577482E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1913386E-01 (-0.2460302E-01) number of electron 319.9999992 magnetization augmentation part 24.4463035 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5374 0.9748 0.1001 free energy = -0.495674553874E+03 energy without entropy= -0.495636627736E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1743727E-01 (-0.1017733E-02) number of electron 319.9999992 magnetization augmentation part 24.2060177 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7129 1.0246 1.0246 0.0896 free energy = -0.495657116606E+03 energy without entropy= -0.495592945016E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.9848221E-02 (-0.6634023E-02) number of electron 319.9999992 magnetization augmentation part 24.3505026 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5857 1.0757 1.0757 0.0841 0.1074 free energy = -0.495647268384E+03 energy without entropy= -0.495588127335E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2839827E-03 (-0.1264971E-01) number of electron 319.9999992 magnetization augmentation part 24.3581470 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6861 1.8014 0.9265 0.5569 0.0885 0.0571 free energy = -0.495646984402E+03 energy without entropy= -0.495588284550E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.9011083E-02 (-0.8900623E-03) number of electron 319.9999992 magnetization augmentation part 24.2920172 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7139 2.0368 0.7995 0.7995 0.5020 0.0884 0.0571 free energy = -0.495637973319E+03 energy without entropy= -0.495568407865E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.9072999E-04 (-0.1457646E-03) number of electron 319.9999992 magnetization augmentation part 24.2937711 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7521 2.2876 0.9818 0.9818 0.5440 0.3240 0.0884 0.0571 free energy = -0.495638064049E+03 energy without entropy= -0.495569078639E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.5161914E-04 (-0.5051918E-04) number of electron 319.9999992 magnetization augmentation part 24.2929595 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7652 2.3902 1.0617 1.0617 0.5806 0.5806 0.3010 0.0884 0.0571 free energy = -0.495638012430E+03 energy without entropy= -0.495568720785E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.9911251E-05 (-0.1120761E-04) number of electron 319.9999992 magnetization augmentation part 24.2930491 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8503 2.5600 1.3321 1.3321 0.7591 0.7591 0.4651 0.3001 0.0884 0.0571 free energy = -0.495638002519E+03 energy without entropy= -0.495568611325E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2105343E-04 (-0.3842784E-05) number of electron 319.9999992 magnetization augmentation part 24.2893945 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8974 2.7300 1.8170 1.0984 0.9111 0.9111 0.5969 0.4619 0.3021 0.0884 0.0571 free energy = -0.495638023572E+03 energy without entropy= -0.495568593240E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.2213397E-04 (-0.3695802E-05) number of electron 319.9999992 magnetization augmentation part 24.2955406 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8875 2.6833 1.7563 1.2222 0.9990 0.9990 0.6598 0.0884 0.0571 0.5325 0.4630 0.3022 free energy = -0.495638001438E+03 energy without entropy= -0.495568786638E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.1704197E-05 (-0.1262231E-05) number of electron 319.9999992 magnetization augmentation part 24.2955406 magnetization free energy = -0.495637999734E+03 energy without entropy= -0.495568704763E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4780 2 -41.4780 3 -44.7392 4 -44.7392 5 -99.8818 6 -96.3724 7 -99.8818 8 -96.3724 9 -79.6226 10 -76.1975 11 -79.6226 12 -76.1973 13 -79.6431 14 -76.0607 15 -79.6431 16 -76.0611 17 -79.3132 18 -76.5260 19 -79.3132 20 -76.5263 21 -79.5333 22 -76.4057 23 -79.5333 24 -76.4054 25 -78.6800 26 -76.9392 27 -78.6800 28 -76.9392 29 -78.7581 30 -76.6312 31 -78.7581 32 -76.6312 33 -78.1983 34 -77.5993 35 -78.1983 36 -77.5993 37 -80.6340 38 -81.8791 39 -80.6340 40 -81.8791 41 -80.4596 42 -81.0377 43 -80.4596 44 -81.0377 45 -81.6776 46 -80.1881 47 -81.6776 48 -80.1881 49 -42.4964 50 -40.2377 51 -42.4964 52 -40.2376 53 -42.2802 54 -40.3463 55 -42.2803 56 -40.3463 57 -42.2491 58 -40.0330 59 -42.2491 60 -40.0330 61 -42.5655 62 -40.1375 63 -42.5655 64 -40.1374 65 -42.1550 66 -40.8574 67 -42.1550 68 -40.8574 69 -41.4668 70 -41.5329 71 -41.4667 72 -41.5329 73 -43.7957 74 -45.3152 75 -43.7957 76 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132 -5.7889 2.00000 133 -5.7506 2.00000 134 -5.7220 2.00000 135 -5.6212 2.00000 136 -5.6104 2.00000 137 -5.2494 2.00000 138 -5.0224 2.00000 139 -4.7543 2.00000 140 -4.7481 2.00000 141 -4.6843 2.00000 142 -4.6574 2.00000 143 -4.4253 2.00000 144 -4.4096 2.00000 145 -4.3176 2.00000 146 -4.2831 2.00000 147 -4.1546 2.00000 148 -4.1462 2.00000 149 -4.1284 2.00000 150 -4.1246 2.00000 151 -3.9268 2.00000 152 -3.8326 2.00000 153 -3.5461 2.00000 154 -3.5388 2.00000 155 -2.7111 2.00000 156 -2.6136 2.00000 157 -2.5572 2.00000 158 -2.4018 1.99405 159 -2.3756 1.95541 160 -2.3210 1.35698 161 -2.3177 1.28807 162 -1.4158 0.00000 163 -1.2010 0.00000 164 -0.3084 0.00000 165 0.1214 0.00000 166 0.4938 0.00000 167 0.7895 0.00000 168 0.8382 0.00000 169 1.3604 0.00000 170 1.3997 0.00000 171 1.5872 0.00000 172 1.7386 0.00000 173 1.9386 0.00000 174 1.9758 0.00000 175 2.0839 0.00000 176 2.2748 0.00000 177 2.5345 0.00000 178 2.5976 0.00000 179 2.6938 0.00000 180 2.8164 0.00000 181 2.8715 0.00000 182 2.8870 0.00000 183 3.0509 0.00000 184 3.0900 0.00000 185 3.2604 0.00000 186 3.3665 0.00000 187 3.5045 0.00000 188 3.5895 0.00000 189 3.7023 0.00000 190 3.7177 0.00000 191 3.8092 0.00000 192 3.8120 0.00000 193 3.8396 0.00000 194 3.9597 0.00000 195 4.0116 0.00000 196 4.0983 0.00000 197 4.1123 0.00000 198 4.1690 0.00000 199 4.3295 0.00000 200 4.3362 0.00000 201 4.4020 0.00000 202 4.4615 0.00000 203 4.5403 0.00000 204 4.6091 0.00000 205 4.7459 0.00000 206 4.7516 0.00000 207 4.8346 0.00000 208 4.9256 0.00000 209 5.0071 0.00000 210 5.1116 0.00000 211 5.1218 0.00000 212 5.1231 0.00000 213 5.2103 0.00000 214 5.2404 0.00000 215 5.3170 0.00000 216 5.4202 0.00000 217 5.5034 0.00000 218 5.5090 0.00000 219 5.5961 0.00000 220 5.6275 0.00000 221 5.6323 0.00000 222 5.7919 0.00000 223 5.8179 0.00000 224 5.8552 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3159 2.00000 2 -28.3102 2.00000 3 -26.4836 2.00000 4 -26.4662 2.00000 5 -26.2759 2.00000 6 -26.2625 2.00000 7 -25.6594 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 15.29500 -0.063184 -0.025035 -1.284050 3.60523 4.95029 15.29500 -0.063184 -0.025035 -1.284050 6.76555 8.94249 21.14391 0.045819 -0.085254 0.254228 3.16031 3.99219 21.14391 0.045819 -0.085254 0.254228 3.21930 8.13693 18.29174 0.021084 0.038056 0.035535 3.99071 1.77351 12.34881 -0.452487 0.321472 -1.562956 6.82453 3.18663 18.29174 0.021084 0.038056 0.035535 0.38547 6.72381 12.34881 -0.452487 0.321472 -1.562956 0.67920 2.18267 18.62243 0.082748 -0.074204 0.173523 6.53042 7.73288 12.04996 0.470741 -0.291417 0.288039 4.28444 7.13297 18.62243 0.082748 -0.074204 0.173523 2.92519 2.78258 12.04996 0.470741 -0.291417 0.288039 3.18189 9.16591 19.38402 0.023826 0.071010 0.217644 4.03060 0.75340 11.27865 0.007492 0.410737 0.484565 6.78712 4.21562 19.38402 0.023826 0.071010 0.217644 0.42537 5.70369 11.27865 0.007492 0.410737 0.484565 3.54263 8.76994 17.00049 0.006740 0.093454 -0.018666 3.67347 1.12733 13.66933 0.000579 -0.345001 1.271814 7.14787 3.81964 17.00049 0.006740 0.093454 -0.018666 0.06823 6.07763 13.66933 0.000579 -0.345001 1.271814 1.89866 7.46056 18.21443 -0.107927 -0.098971 0.160753 5.31508 2.45511 12.46706 0.051012 0.061167 0.402800 5.50390 2.51026 18.21443 -0.107927 -0.098971 0.160753 1.70985 7.40541 12.46706 0.051012 0.061167 0.402800 1.58847 0.70781 16.38946 0.087735 0.017887 0.503273 5.62200 9.19278 14.20054 0.057699 0.086818 0.654604 5.19370 5.65810 16.38946 0.087735 0.017887 0.503273 2.01677 4.24249 14.20054 0.057699 0.086818 0.654604 2.37590 5.00233 16.95806 -0.100284 0.050697 0.540040 4.83457 4.89826 13.63194 -0.099935 -0.026627 0.614693 5.98113 0.05203 16.95806 -0.100284 0.050697 0.540040 1.22934 9.84856 13.63194 -0.099935 -0.026627 0.614693 0.40072 7.92713 15.79183 0.202451 0.166659 0.902958 6.80975 1.97346 14.79817 0.072420 0.033186 0.847199 4.00595 2.97683 15.79183 0.202451 0.166659 0.902958 3.20452 6.92376 14.79817 0.072420 0.033186 0.847199 1.07579 0.33331 20.52345 -0.256555 -0.070576 0.194992 1.07229 7.61582 22.04254 -0.139071 0.025679 -0.151502 4.68102 5.28361 20.52345 -0.256555 -0.070576 0.194992 4.67752 2.66552 22.04254 -0.139071 0.025679 -0.151502 1.72584 5.24763 20.56166 -0.092942 -0.016711 -0.052534 1.79256 2.60169 22.06566 0.090522 0.007153 -0.040843 5.33108 0.29734 20.56166 -0.092942 -0.016711 -0.052534 5.39780 7.55198 22.06566 0.090522 0.007153 -0.040843 3.18425 5.12670 22.98905 0.006156 0.025473 -0.017954 3.18710 2.78810 19.55437 -0.062050 -0.001799 -0.110051 6.78948 0.17640 22.98905 0.006156 0.025473 -0.017954 6.79234 7.73839 19.55437 -0.062050 -0.001799 -0.110051 1.35905 1.22616 17.19492 0.145895 -0.127502 -0.219849 5.85142 8.67443 13.39508 0.010490 -0.230586 -0.461859 4.96429 6.17645 17.19492 0.145895 -0.127502 -0.219849 2.24618 3.72414 13.39508 0.010490 -0.230586 -0.461859 2.33469 0.09726 16.61138 -0.172619 0.201025 -0.144400 4.87578 9.80333 13.97862 -0.101562 0.114059 -0.225765 5.93992 5.04756 16.61138 -0.172619 0.201025 -0.144400 1.27055 4.85303 13.97862 -0.101562 0.114059 -0.225765 1.51617 4.51888 16.87672 0.155955 0.082442 -0.159964 5.69430 5.38171 13.71328 0.106284 0.114573 -0.260749 5.12141 9.46917 16.87672 0.155955 0.082442 -0.159964 2.08906 0.43142 13.71328 0.106284 0.114573 -0.260749 2.18513 5.81929 17.47167 -0.025186 -0.114990 -0.187325 5.02534 4.08130 13.11833 0.008590 -0.109252 -0.265784 5.79037 0.86900 17.47167 -0.025186 -0.114990 -0.187325 1.42010 9.03159 13.11833 0.008590 -0.109252 -0.265784 0.98930 7.66266 16.53308 -0.201445 0.023078 -0.488846 6.22117 2.23793 14.05692 -0.105066 0.044403 -0.555427 4.59454 2.71236 16.53308 -0.201445 0.023078 -0.488846 2.61593 7.18823 14.05692 -0.105066 0.044403 -0.555427 0.26598 7.16896 15.18459 -0.033417 -0.344525 -0.608635 6.94449 2.73163 15.40541 -0.019631 -0.167456 -0.496906 3.87121 2.21866 15.18459 -0.033417 -0.344525 -0.608635 3.33926 7.68193 15.40541 -0.019631 -0.167456 -0.496906 0.71576 0.93659 19.81379 0.031687 0.192323 -0.187774 0.68466 7.03424 22.73728 -0.060159 0.100877 0.045521 4.32099 5.88688 19.81379 0.031687 0.192323 -0.187774 4.28989 2.08394 22.73728 -0.060159 0.100877 0.045521 1.86969 9.79262 20.08828 0.204525 -0.017647 -0.103406 1.87625 8.01931 22.43876 0.148444 0.038300 0.099832 5.47493 4.84232 20.08828 0.204525 -0.017647 -0.103406 5.48148 3.06901 22.43876 0.148444 0.038300 0.099832 0.95137 4.93837 20.00388 -0.052180 0.058646 0.087990 0.97480 2.94126 22.48514 0.035386 0.006518 0.000514 4.55660 -0.01192 20.00388 -0.052180 0.058646 0.087990 4.58004 7.89155 22.48514 0.035386 0.006518 0.000514 1.54484 6.14815 20.90480 -0.064511 -0.040824 -0.117524 1.52681 1.78757 21.55650 0.068657 -0.054500 -0.064219 5.15007 1.19786 20.90480 -0.064511 -0.040824 -0.117524 5.13204 6.73786 21.55650 0.068657 -0.054500 -0.064219 2.39340 5.21766 23.56010 -0.130661 -0.053534 0.034051 2.35709 2.68667 19.01757 0.154932 -0.040503 -0.002143 5.99864 0.26736 23.56010 -0.130661 -0.053534 0.034051 5.96233 7.63697 19.01757 0.154932 -0.040503 -0.002143 0.34532 0.21804 23.59513 0.135445 -0.021808 0.014983 0.38361 7.70674 18.96417 -0.092442 -0.026965 -0.040421 3.95056 5.16833 23.59513 0.135445 -0.021808 0.014983 3.98885 2.75644 18.96417 -0.092442 -0.026965 -0.040421 ----------------------------------------------------------------------------------- total drift: -0.002714 -0.001609 -0.001232 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.5881072692 eV energy without entropy= -500.5188122986 energy(sigma->0) = -500.55345978 d Force = 0.4260136E-01[ 0.266E-01, 0.586E-01] d Energy = 0.4261789E-01-0.165E-04 d Force = 0.3298723E+02[ 0.331E+02, 0.329E+02] d Ewald = 0.3298742E+02-0.191E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1074330E+00 (-0.6931201E+01) number of electron 319.9999988 magnetization augmentation part 24.3225081 magnetization free energy = -0.495530568396E+03 energy without entropy= -0.495464070993E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2397354E+00 (-0.1503495E+00) number of electron 319.9999988 magnetization augmentation part 24.1687030 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5271 0.5271 free energy = -0.495770303783E+03 energy without entropy= -0.495709115636E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1923333E-01 (-0.7221511E-01) number of electron 319.9999988 magnetization augmentation part 24.4806469 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5965 1.0152 0.1779 free energy = -0.495789537111E+03 energy without entropy= -0.495766728733E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1152560E+00 (-0.6097882E-02) number of electron 319.9999988 magnetization augmentation part 24.1899908 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6552 0.9075 0.9075 0.1505 free energy = -0.495674281111E+03 energy without entropy= -0.495613742840E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.4773796E-01 (-0.4978029E-01) number of electron 319.9999988 magnetization augmentation part 24.2355782 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6162 1.1084 1.1084 0.1538 0.0941 free energy = -0.495722019075E+03 energy without entropy= -0.495678995378E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.3274082E-01 (-0.2692371E-01) number of electron 319.9999988 magnetization augmentation part 24.4580387 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7242 1.7687 0.9631 0.6544 0.1292 0.1059 free energy = -0.495689278260E+03 energy without entropy= -0.495662217982E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.3195989E-01 (-0.1109584E-02) number of electron 319.9999988 magnetization augmentation part 24.1952181 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8185 2.1111 1.0387 1.0387 0.4905 0.1276 0.1042 free energy = -0.495657318368E+03 energy without entropy= -0.495596042233E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1422995E-01 (-0.7327320E-02) number of electron 319.9999988 magnetization augmentation part 24.2589748 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8229 2.3502 1.1248 1.1248 0.4644 0.4644 0.1288 0.1031 free energy = -0.495643088413E+03 energy without entropy= -0.495579116962E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3291004E-02 (-0.5208113E-02) number of electron 319.9999988 magnetization augmentation part 24.3508733 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7856 2.3926 1.1100 1.1100 0.6277 0.4063 0.4063 0.1289 0.1030 free energy = -0.495639797409E+03 energy without entropy= -0.495578919830E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.4534582E-02 (-0.1110690E-03) number of electron 319.9999988 magnetization augmentation part 24.2943345 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8084 2.4033 1.2003 1.2003 0.7174 0.7174 0.4024 0.4024 0.1289 0.1030 free energy = -0.495635262827E+03 energy without entropy= -0.495567092559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2572533E-03 (-0.3623473E-04) number of electron 319.9999988 magnetization augmentation part 24.2998297 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8177 2.4181 1.3819 1.3819 0.7662 0.7662 0.4456 0.3924 0.3924 0.1030 0.1289 free energy = -0.495635520081E+03 energy without entropy= -0.495567909372E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2479817E-03 (-0.4112954E-03) number of electron 319.9999988 magnetization augmentation part 24.2832073 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8652 2.5622 1.9056 1.2795 0.9240 0.7212 0.7212 0.1289 0.1030 0.4099 0.4099 0.3513 free energy = -0.495635272099E+03 energy without entropy= -0.495566477510E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.3140858E-04 (-0.8684314E-04) number of electron 319.9999988 magnetization augmentation part 24.2963977 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8629 2.5804 1.5991 1.5991 0.8841 0.8841 0.7704 0.6350 0.1289 0.1030 0.4131 0.4131 0.3442 free energy = -0.495635240690E+03 energy without entropy= -0.495567078261E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2008543E-04 (-0.3801966E-04) number of electron 319.9999988 magnetization augmentation part 24.2844836 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8853 2.6450 1.6400 1.6400 1.0976 1.0976 0.7607 0.7607 0.1289 0.1030 0.4122 0.4122 0.4663 0.3443 free energy = -0.495635220605E+03 energy without entropy= -0.495566383535E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.2841308E-04 (-0.1738172E-04) number of electron 319.9999988 magnetization augmentation part 24.2922903 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8873 2.6499 1.7680 1.7680 0.9756 0.9756 0.8742 0.7844 0.7844 0.1289 0.1030 0.4116 0.4116 0.4458 0.3415 free energy = -0.495635192192E+03 energy without entropy= -0.495566787316E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1802557E-05 (-0.2334370E-05) number of electron 319.9999988 magnetization augmentation part 24.2922903 magnetization free energy = -0.495635190389E+03 energy without entropy= -0.495566660214E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5285 2 -41.5285 3 -44.7445 4 -44.7445 5 -99.9413 6 -96.3496 7 -99.9413 8 -96.3494 9 -79.7007 10 -76.1636 11 -79.7007 12 -76.1635 13 -79.7370 14 -76.0195 15 -79.7370 16 -76.0198 17 -79.3909 18 -76.5172 19 -79.3909 20 -76.5172 21 -79.5566 22 -76.3818 23 -79.5566 24 -76.3819 25 -78.7758 26 -76.9615 27 -78.7757 28 -76.9615 29 -78.8339 30 -76.6443 31 -78.8339 32 -76.6443 33 -78.2626 34 -77.6590 35 -78.2627 36 -77.6589 37 -80.5428 38 -81.8967 39 -80.5428 40 -81.8967 41 -80.3655 42 -81.0133 43 -80.3655 44 -81.0133 45 -81.6866 46 -80.0451 47 -81.6866 48 -80.0451 49 -42.5970 50 -40.2474 51 -42.5970 52 -40.2474 53 -42.3727 54 -40.3623 55 -42.3726 56 -40.3623 57 -42.3281 58 -40.0437 59 -42.3281 60 -40.0437 61 -42.6372 62 -40.1417 63 -42.6372 64 -40.1419 65 -42.2268 66 -40.8953 67 -42.2269 68 -40.8952 69 -41.5133 70 -41.6053 71 -41.5133 72 -41.6051 73 -43.7087 74 -45.4311 75 -43.7087 76 -45.4311 77 -43.4238 78 -45.4057 79 -43.4238 80 -45.4057 81 -43.3566 82 -44.6875 83 -43.3566 84 -44.6875 85 -43.9597 86 -44.2027 87 -43.9597 88 -44.2027 89 -45.3006 90 -43.3605 91 -45.3006 92 -43.3605 93 -45.3358 94 -43.2005 95 -45.3358 96 -43.2005 E-fermi : -2.2751 XC(G=0): -4.4465 alpha+bet : -3.1374 Fermi energy: -2.2750644736 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4354 2.00000 2 -28.4244 2.00000 3 -26.5623 2.00000 4 -26.5364 2.00000 5 -26.3071 2.00000 6 -26.2876 2.00000 7 -25.6199 2.00000 8 -25.6173 2.00000 9 -25.1974 2.00000 10 -25.1250 2.00000 11 -24.8784 2.00000 12 -24.8624 2.00000 13 -24.8559 2.00000 14 -24.8449 2.00000 15 -24.6029 2.00000 16 -24.5867 2.00000 17 -24.2681 2.00000 18 -24.2477 2.00000 19 -24.2144 2.00000 20 -24.1945 2.00000 21 -24.1060 2.00000 22 -24.0790 2.00000 23 -23.5236 2.00000 24 -23.4534 2.00000 25 -23.4184 2.00000 26 -23.3986 2.00000 27 -22.9025 2.00000 28 -22.8911 2.00000 29 -22.2893 2.00000 30 -22.2823 2.00000 31 -21.6796 2.00000 32 -21.6139 2.00000 33 -21.3927 2.00000 34 -21.3179 2.00000 35 -20.8225 2.00000 36 -20.7086 2.00000 37 -20.6099 2.00000 38 -20.6060 2.00000 39 -20.4190 2.00000 40 -20.4089 2.00000 41 -14.5746 2.00000 42 -14.3429 2.00000 43 -14.2963 2.00000 44 -14.2578 2.00000 45 -14.0745 2.00000 46 -14.0664 2.00000 47 -13.4453 2.00000 48 -13.4053 2.00000 49 -13.2541 2.00000 50 -13.1734 2.00000 51 -13.1695 2.00000 52 -13.0669 2.00000 53 -12.8701 2.00000 54 -12.7556 2.00000 55 -12.1312 2.00000 56 -12.0017 2.00000 57 -11.7850 2.00000 58 -11.7053 2.00000 59 -11.6459 2.00000 60 -11.6195 2.00000 61 -11.5653 2.00000 62 -11.4800 2.00000 63 -11.3372 2.00000 64 -11.2987 2.00000 65 -11.1024 2.00000 66 -11.0811 2.00000 67 -11.0355 2.00000 68 -10.9474 2.00000 69 -10.8395 2.00000 70 -10.6382 2.00000 71 -10.5531 2.00000 72 -10.5497 2.00000 73 -10.4301 2.00000 74 -10.3867 2.00000 75 -10.2879 2.00000 76 -10.1945 2.00000 77 -10.1561 2.00000 78 -9.9936 2.00000 79 -9.9298 2.00000 80 -9.8453 2.00000 81 -9.7191 2.00000 82 -9.6247 2.00000 83 -9.4034 2.00000 84 -9.3950 2.00000 85 -9.3882 2.00000 86 -9.0750 2.00000 87 -9.0315 2.00000 88 -8.9792 2.00000 89 -8.8978 2.00000 90 -8.8705 2.00000 91 -8.7653 2.00000 92 -8.4271 2.00000 93 -8.3873 2.00000 94 -8.2576 2.00000 95 -8.2463 2.00000 96 -8.1768 2.00000 97 -8.1745 2.00000 98 -8.1637 2.00000 99 -8.0861 2.00000 100 -8.0709 2.00000 101 -8.0157 2.00000 102 -7.9772 2.00000 103 -7.9757 2.00000 104 -7.8732 2.00000 105 -7.8243 2.00000 106 -7.7996 2.00000 107 -7.7739 2.00000 108 -7.7641 2.00000 109 -7.7236 2.00000 110 -7.6457 2.00000 111 -7.5218 2.00000 112 -7.4622 2.00000 113 -7.3341 2.00000 114 -7.3204 2.00000 115 -7.2955 2.00000 116 -7.2620 2.00000 117 -7.2180 2.00000 118 -7.2163 2.00000 119 -7.1457 2.00000 120 -7.0307 2.00000 121 -7.0007 2.00000 122 -6.9486 2.00000 123 -6.5636 2.00000 124 -6.4267 2.00000 125 -6.3179 2.00000 126 -6.2052 2.00000 127 -6.1085 2.00000 128 -6.0453 2.00000 129 -5.9492 2.00000 130 -5.9429 2.00000 131 -5.8772 2.00000 132 -5.8538 2.00000 133 -5.8142 2.00000 134 -5.7902 2.00000 135 -5.6991 2.00000 136 -5.6755 2.00000 137 -5.2992 2.00000 138 -5.0781 2.00000 139 -4.7483 2.00000 140 -4.7441 2.00000 141 -4.6881 2.00000 142 -4.6462 2.00000 143 -4.4475 2.00000 144 -4.4285 2.00000 145 -4.3167 2.00000 146 -4.2980 2.00000 147 -4.1350 2.00000 148 -4.1225 2.00000 149 -4.1094 2.00000 150 -4.1039 2.00000 151 -3.9421 2.00000 152 -3.8577 2.00000 153 -3.5632 2.00000 154 -3.5552 2.00000 155 -2.6796 2.00000 156 -2.5969 2.00000 157 -2.5401 2.00000 158 -2.3756 1.99556 159 -2.3494 1.96441 160 -2.2918 1.36489 161 -2.2888 1.30142 162 -1.3949 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-------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 77074.88320 77074.89145-83377.41267 -289.90787 1062.63676 399.68712 Hartree 81921.32557 82153.81934-76103.31001 -157.30070 498.83195 199.53508 E(xc) -1468.03441 -1470.06745 -1470.42702 -0.84094 3.26382 0.92500 Local ************************155209.13547 412.33182 -1408.64257 -539.62737 n-local -844.72496 -844.83206 -848.31770 0.47977 4.65807 0.99691 augment 207.54601 214.01501 214.54846 2.46977 -10.45315 -4.11396 Kinetic 6068.57097 6161.23757 6169.03854 33.99822 -153.67159 -57.44116 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.73824 -6.96599 -6.25781 0.05754 0.15522 0.01806 ------------------------------------------------------------------------------------- Total -0.45485 -0.37167 -0.26410 1.28763 -3.22151 -0.02032 in kB -0.39263 -0.32083 -0.22797 1.11149 -2.78081 -0.01754 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 ----------------------------------------------------------------------------------------------- -.323E+00 -.157E+01 0.136E+03 0.225E+00 0.150E+01 -.138E+03 0.284E-01 0.412E-01 0.393E+00 -.374E-04 0.913E-03 0.625E-02 -.324E+00 -.157E+01 0.136E+03 0.225E+00 0.150E+01 -.138E+03 0.284E-01 0.412E-01 0.393E+00 0.175E-03 -.547E-03 0.605E-02 -.233E+01 0.209E+01 -.282E+03 0.175E+01 -.175E+01 0.281E+03 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-.230E+03 0.740E+02 0.550E+01 0.235E+03 -.653E+01 -.313E+00 -.501E+01 -.210E-03 -.652E-04 0.523E-03 -.348E+02 0.140E+01 -.290E+02 0.404E+02 -.160E+01 0.249E+02 -.599E+01 0.154E+00 0.418E+01 0.602E-04 0.165E-04 0.166E-02 ----------------------------------------------------------------------------------------------- 0.647E+02 -.227E+02 -.129E+03 0.277E-12 -.242E-12 -.188E-11 -.647E+02 0.227E+02 0.129E+03 0.313E-02 0.734E-02 0.707E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 15.29500 -0.070006 -0.032020 -1.320258 3.60523 4.95029 15.29500 -0.070006 -0.032020 -1.320258 6.77107 8.95121 21.14434 0.000196 -0.180396 0.062980 3.16583 4.00092 21.14434 0.000196 -0.180396 0.062980 3.22209 8.14229 18.32431 -0.276036 -0.217114 0.153327 3.99071 1.77351 12.34881 -0.460825 0.324446 -1.634620 6.82732 3.19200 18.32431 -0.276036 -0.217114 0.153327 0.38547 6.72381 12.34881 -0.460825 0.324446 -1.634620 0.68084 2.18820 18.65109 0.095625 -0.097830 0.179465 6.53042 7.73288 12.04996 0.469998 -0.289322 0.304614 4.28607 7.13849 18.65109 0.095625 -0.097830 0.179465 2.92519 2.78258 12.04996 0.469998 -0.289322 0.304614 3.18400 9.17615 19.41005 0.000497 0.016614 0.231161 4.03060 0.75340 11.27865 0.007317 0.419109 0.503445 6.78924 4.22585 19.41005 0.000497 0.016614 0.231161 0.42537 5.70369 11.27865 0.007317 0.419109 0.503445 3.53957 8.76497 17.03952 0.139630 0.342796 -0.505758 3.67347 1.12733 13.66933 -0.001049 -0.357434 1.326331 7.14481 3.81468 17.03952 0.139630 0.342796 -0.505758 0.06823 6.07763 13.66933 -0.001049 -0.357434 1.326331 1.89913 7.46503 18.24662 0.010701 -0.096782 0.175626 5.31508 2.45511 12.46706 0.066191 0.067425 0.429384 5.50437 2.51473 18.24662 0.010701 -0.096782 0.175626 1.70985 7.40541 12.46706 0.066191 0.067425 0.429384 1.58847 0.70781 16.38946 0.092961 0.028009 0.529027 5.62200 9.19278 14.20054 0.057904 0.088937 0.680284 5.19370 5.65810 16.38946 0.092961 0.028009 0.529027 2.01677 4.24249 14.20054 0.057904 0.088937 0.680284 2.37590 5.00233 16.95806 -0.129042 0.074280 0.530681 4.83457 4.89826 13.63194 -0.105461 -0.021320 0.637572 5.98113 0.05203 16.95806 -0.129042 0.074280 0.530681 1.22934 9.84856 13.63194 -0.105461 -0.021320 0.637572 0.40072 7.92713 15.79183 0.224039 0.173111 0.946730 6.80975 1.97346 14.79817 0.088479 0.055663 0.897203 4.00595 2.97683 15.79183 0.224039 0.173111 0.946730 3.20452 6.92376 14.79817 0.088479 0.055663 0.897203 1.07476 0.33626 20.51234 -0.140293 -0.164366 0.130762 1.07348 7.62047 22.04760 -0.136047 0.160955 -0.451977 4.68000 5.28655 20.51234 -0.140293 -0.164366 0.130762 4.67872 2.67017 22.04760 -0.136047 0.160955 -0.451977 1.70403 5.23133 20.56531 -0.071505 0.645813 0.206513 1.80842 2.58704 22.07042 -0.273078 0.301592 0.216768 5.30927 0.28103 20.56531 -0.071505 0.645813 0.206513 5.41366 7.53734 22.07042 -0.273078 0.301592 0.216768 3.18410 5.13376 22.99448 -0.019685 0.017466 -0.049328 3.18801 2.77310 19.53833 -0.046916 0.104649 -0.139287 6.78933 0.18347 22.99448 -0.019685 0.017466 -0.049328 6.79325 7.72340 19.53833 -0.046916 0.104649 -0.139287 1.35905 1.22616 17.19492 0.163942 -0.144157 -0.226693 5.85142 8.67443 13.39508 0.018668 -0.242281 -0.479129 4.96429 6.17645 17.19492 0.163942 -0.144157 -0.226693 2.24618 3.72414 13.39508 0.018668 -0.242281 -0.479129 2.33469 0.09726 16.61138 -0.190101 0.211355 -0.120181 4.87578 9.80333 13.97862 -0.110024 0.124268 -0.234565 5.93992 5.04756 16.61138 -0.190101 0.211355 -0.120181 1.27055 4.85303 13.97862 -0.110024 0.124268 -0.234565 1.51617 4.51888 16.87672 0.177320 0.091586 -0.140548 5.69430 5.38171 13.71328 0.114104 0.119634 -0.269084 5.12141 9.46917 16.87672 0.177320 0.091586 -0.140548 2.08906 0.43142 13.71328 0.114104 0.119634 -0.269084 2.18513 5.81929 17.47167 -0.024289 -0.118926 -0.174182 5.02534 4.08130 13.11833 0.008070 -0.120996 -0.274838 5.79037 0.86900 17.47167 -0.024289 -0.118926 -0.174182 1.42010 9.03159 13.11833 0.008070 -0.120996 -0.274838 0.98930 7.66266 16.53308 -0.209065 0.025514 -0.496010 6.22117 2.23793 14.05692 -0.120874 0.052340 -0.582183 4.59454 2.71236 16.53308 -0.209065 0.025514 -0.496010 2.61593 7.18823 14.05692 -0.120874 0.052340 -0.582183 0.26598 7.16896 15.18459 -0.033356 -0.361285 -0.633104 6.94449 2.73163 15.40541 -0.024000 -0.184245 -0.513359 3.87121 2.21866 15.18459 -0.033356 -0.361285 -0.633104 3.33926 7.68193 15.40541 -0.024000 -0.184245 -0.513359 0.72292 0.94957 19.80466 0.038691 0.143993 -0.142475 0.68008 7.05829 22.74262 -0.235971 -0.146306 0.267974 4.32816 5.89987 19.80466 0.038691 0.143993 -0.142475 4.28532 2.10799 22.74262 -0.235971 -0.146306 0.267974 1.87852 9.79450 20.07897 0.015209 0.090437 0.018802 1.87790 8.01097 22.44372 0.329001 0.147442 0.146306 5.48376 4.84421 20.07897 0.015209 0.090437 0.018802 5.48313 3.06068 22.44372 0.329001 0.147442 0.146306 0.93637 4.93261 19.98802 -0.025466 0.095258 0.192040 0.97617 2.93102 22.47873 0.379689 -0.054068 -0.108674 4.54160 -0.01768 19.98802 -0.025466 0.095258 0.192040 4.58141 7.88132 22.47873 0.379689 -0.054068 -0.108674 1.54364 6.16034 20.88864 0.001869 -0.709656 -0.344056 1.52364 1.79446 21.54767 0.117304 -0.265718 -0.197366 5.14887 1.21005 20.88864 0.001869 -0.709656 -0.344056 5.12887 6.74475 21.54767 0.117304 -0.265718 -0.197366 2.39828 5.21042 23.57275 -0.202398 -0.053937 0.022904 2.34616 2.68088 19.00656 0.428556 -0.016059 0.110139 6.00352 0.26012 23.57275 -0.202398 -0.053937 0.022904 5.95139 7.63117 19.00656 0.428556 -0.016059 0.110139 0.34144 0.21667 23.60331 0.233588 -0.016644 0.030436 0.39607 7.70597 18.94932 -0.374065 -0.031831 0.107201 3.94668 5.16696 23.60331 0.233588 -0.016644 0.030436 4.00131 2.75567 18.94932 -0.374065 -0.031831 0.107201 ----------------------------------------------------------------------------------- total drift: -0.000027 -0.001834 -0.005903 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.5762932627 eV energy without entropy= -500.5077630875 energy(sigma->0) = -500.54202818 d Force =-0.1183628E-01[-0.770E-01, 0.533E-01] d Energy =-0.1181401E-01-0.223E-04 d Force = 0.6639351E+02[ 0.667E+02, 0.661E+02] d Ewald = 0.6639490E+02-0.139E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1829511E-01 (-0.2416821E+01) number of electron 319.9999995 magnetization augmentation part 24.2748477 magnetization free energy = -0.495616897079E+03 energy without entropy= -0.495547668664E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1301638E+00 (-0.6030311E-01) number of electron 319.9999995 magnetization augmentation part 24.4830840 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1921 0.1921 free energy = -0.495747060876E+03 energy without entropy= -0.495724405147E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.6046635E-01 (-0.3581111E-02) number of electron 319.9999995 magnetization augmentation part 24.1997499 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4552 0.8184 0.0921 free energy = -0.495686594530E+03 energy without entropy= -0.495626698852E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.3228692E-01 (-0.1676649E-02) number of electron 319.9999995 magnetization augmentation part 24.2737129 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6061 0.0938 0.8622 0.8622 free energy = -0.495654307613E+03 energy without entropy= -0.495584657254E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.5535512E-01 (-0.2450571E-01) number of electron 319.9999995 magnetization augmentation part 24.2555359 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7465 1.8358 0.9799 0.0942 0.0762 free energy = -0.495709662729E+03 energy without entropy= -0.495661934239E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.4014577E-01 (-0.1404243E-01) number of electron 319.9999995 magnetization augmentation part 24.4032620 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7657 2.1294 0.9315 0.5905 0.0975 0.0793 free energy = -0.495669516954E+03 energy without entropy= -0.495620336285E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1429066E-01 (-0.4084859E-03) number of electron 319.9999995 magnetization augmentation part 24.2469734 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7944 2.3193 0.9089 0.9089 0.4530 0.0977 0.0790 free energy = -0.495655226298E+03 energy without entropy= -0.495586206060E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2231008E-02 (-0.7022981E-03) number of electron 319.9999995 magnetization augmentation part 24.2853622 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7768 2.4076 0.9558 0.9558 0.5170 0.4251 0.0976 0.0789 free energy = -0.495652995290E+03 energy without entropy= -0.495584254348E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.3362961E-03 (-0.1701275E-03) number of electron 319.9999995 magnetization augmentation part 24.3021189 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7951 2.5041 1.0589 1.0589 0.8007 0.3810 0.3810 0.0976 0.0789 free energy = -0.495652658994E+03 energy without entropy= -0.495584366255E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.9713989E-05 (-0.4895043E-04) number of electron 319.9999995 magnetization augmentation part 24.3006695 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8128 2.5762 1.1700 1.1700 0.6901 0.6901 0.5060 0.0976 0.0789 0.3362 free energy = -0.495652668708E+03 energy without entropy= -0.495584291037E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.9958341E-04 (-0.1659990E-03) number of electron 319.9999995 magnetization augmentation part 24.2910521 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8750 2.6801 1.6345 1.0969 0.9544 0.9544 0.4643 0.4643 0.0976 0.0789 0.3244 free energy = -0.495652569125E+03 energy without entropy= -0.495583529102E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4085476E-04 (-0.2807661E-04) number of electron 319.9999995 magnetization augmentation part 24.2924852 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8873 2.7583 1.8770 1.0800 1.0024 1.0024 0.6673 0.0976 0.0789 0.4392 0.4392 0.3179 free energy = -0.495652528270E+03 energy without entropy= -0.495583598803E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.6320683E-05 (-0.2028247E-05) number of electron 319.9999995 magnetization augmentation part 24.2924852 magnetization free energy = -0.495652534591E+03 energy without entropy= -0.495583680998E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5011 2 -41.5010 3 -44.7396 4 -44.7396 5 -99.9071 6 -96.3630 7 -99.9071 8 -96.3626 9 -79.6552 10 -76.1833 11 -79.6552 12 -76.1838 13 -79.6813 14 -76.0437 15 -79.6814 16 -76.0431 17 -79.3470 18 -76.5232 19 -79.3470 20 -76.5228 21 -79.5439 22 -76.3958 23 -79.5439 24 -76.3953 25 -78.7216 26 -76.9494 27 -78.7215 28 -76.9495 29 -78.7912 30 -76.6372 31 -78.7912 32 -76.6372 33 -78.2268 34 -77.6256 35 -78.2269 36 -77.6255 37 -80.5965 38 -81.8850 39 -80.5965 40 -81.8850 41 -80.4207 42 -81.0262 43 -80.4207 44 -81.0262 45 -81.6799 46 -80.1298 47 -81.6799 48 -80.1298 49 -42.5405 50 -40.2426 51 -42.5404 52 -40.2426 53 -42.3210 54 -40.3539 55 -42.3209 56 -40.3540 57 -42.2839 58 -40.0380 59 -42.2839 60 -40.0380 61 -42.5972 62 -40.1399 63 -42.5972 64 -40.1399 65 -42.1869 66 -40.8748 67 -42.1870 68 -40.8747 69 -41.4880 70 -41.5649 71 -41.4881 72 -41.5647 73 -43.7595 74 -45.3607 75 -43.7595 76 -45.3607 77 -43.5029 78 -45.3610 79 -43.5029 80 -45.3610 81 -43.4170 82 -44.7629 83 -43.4170 84 -44.7629 85 -44.0992 86 -44.1871 87 -44.0992 88 -44.1871 89 -45.2885 90 -43.4538 91 -45.2885 92 -43.4538 93 -45.3214 94 -43.3158 95 -45.3214 96 -43.3158 E-fermi : -2.2920 XC(G=0): -4.4384 alpha+bet : -3.1374 Fermi energy: -2.2919537225 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3680 2.00000 2 -28.3568 2.00000 3 -26.5194 2.00000 4 -26.4888 2.00000 5 -26.2910 2.00000 6 -26.2677 2.00000 7 -25.6412 2.00000 8 -25.6388 2.00000 9 -25.2443 2.00000 10 -25.1778 2.00000 11 -24.9658 2.00000 12 -24.9478 2.00000 13 -24.8692 2.00000 14 -24.8584 2.00000 15 -24.6990 2.00000 16 -24.6823 2.00000 17 -24.2163 2.00000 18 -24.1986 2.00000 19 -24.1904 2.00000 20 -24.1520 2.00000 21 -24.0806 2.00000 22 -24.0495 2.00000 23 -23.4775 2.00000 24 -23.4082 2.00000 25 -23.3696 2.00000 26 -23.3461 2.00000 27 -22.8686 2.00000 28 -22.8571 2.00000 29 -22.2584 2.00000 30 -22.2508 2.00000 31 -21.6708 2.00000 32 -21.6037 2.00000 33 -21.3874 2.00000 34 -21.3119 2.00000 35 -20.8299 2.00000 36 -20.7149 2.00000 37 -20.6238 2.00000 38 -20.6200 2.00000 39 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2.00000 90 -8.8654 2.00000 91 -8.7353 2.00000 92 -8.4203 2.00000 93 -8.3780 2.00000 94 -8.2386 2.00000 95 -8.2341 2.00000 96 -8.1614 2.00000 97 -8.1498 2.00000 98 -8.1430 2.00000 99 -8.0908 2.00000 100 -8.0639 2.00000 101 -8.0079 2.00000 102 -7.9771 2.00000 103 -7.9657 2.00000 104 -7.8574 2.00000 105 -7.8229 2.00000 106 -7.8215 2.00000 107 -7.7694 2.00000 108 -7.7502 2.00000 109 -7.7010 2.00000 110 -7.6073 2.00000 111 -7.5015 2.00000 112 -7.4469 2.00000 113 -7.3240 2.00000 114 -7.3022 2.00000 115 -7.2813 2.00000 116 -7.2646 2.00000 117 -7.2500 2.00000 118 -7.2234 2.00000 119 -7.1402 2.00000 120 -7.0806 2.00000 121 -7.0161 2.00000 122 -6.9808 2.00000 123 -6.5508 2.00000 124 -6.4079 2.00000 125 -6.3083 2.00000 126 -6.1897 2.00000 127 -6.0782 2.00000 128 -6.0194 2.00000 129 -5.9077 2.00000 130 -5.9056 2.00000 131 -5.8453 2.00000 132 -5.8161 2.00000 133 -5.7795 2.00000 134 -5.7516 2.00000 135 -5.6558 2.00000 136 -5.6396 2.00000 137 -5.2716 2.00000 138 -5.0471 2.00000 139 -4.7503 2.00000 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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.75560 -6.96164 -6.24398 0.05715 0.15157 0.01372 ------------------------------------------------------------------------------------- Total 0.20918 0.32884 -0.48732 0.69424 -2.26591 -0.13872 in kB 0.18057 0.28386 -0.42066 0.59927 -1.95594 -0.11975 external pressure = 0.01 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 0.138687215 0.101004082 0.038461538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-1.299997 3.60523 4.95029 15.29500 -0.066112 -0.027998 -1.299997 6.76781 8.94606 21.14409 0.027074 -0.126074 0.172895 3.16257 3.99576 21.14409 0.027074 -0.126074 0.172895 3.22044 8.13912 18.30506 -0.099760 -0.064538 0.083388 3.99071 1.77351 12.34881 -0.458592 0.321900 -1.606918 6.82567 3.18883 18.30506 -0.099760 -0.064538 0.083388 0.38547 6.72381 12.34881 -0.458592 0.321900 -1.606918 0.67987 2.18493 18.63415 0.088154 -0.084680 0.174213 6.53042 7.73288 12.04996 0.475530 -0.295139 0.300928 4.28511 7.13523 18.63415 0.088154 -0.084680 0.174213 2.92519 2.78258 12.04996 0.475530 -0.295139 0.300928 3.18275 9.17010 19.39467 0.015499 0.048633 0.222163 4.03060 0.75340 11.27865 0.007764 0.422682 0.505071 6.78799 4.21980 19.39467 0.015499 0.048633 0.222163 0.42537 5.70369 11.27865 0.007764 0.422682 0.505071 3.54138 8.76791 17.01646 0.060222 0.194056 -0.215906 3.67347 1.12733 13.66933 0.000029 -0.350094 1.296021 7.14661 3.81761 17.01646 0.060222 0.194056 -0.215906 0.06823 6.07763 13.66933 0.000029 -0.350094 1.296021 1.89886 7.46239 18.22760 -0.059670 -0.097893 0.165155 5.31508 2.45511 12.46706 0.054771 0.062695 0.417199 5.50409 2.51209 18.22760 -0.059670 -0.097893 0.165155 1.70985 7.40541 12.46706 0.054771 0.062695 0.417199 1.58847 0.70781 16.38946 0.089779 0.022474 0.514160 5.62200 9.19278 14.20054 0.057765 0.087905 0.666379 5.19370 5.65810 16.38946 0.089779 0.022474 0.514160 2.01677 4.24249 14.20054 0.057765 0.087905 0.666379 2.37590 5.00233 16.95806 -0.112159 0.060718 0.535703 4.83457 4.89826 13.63194 -0.102639 -0.023988 0.625507 5.98113 0.05203 16.95806 -0.112159 0.060718 0.535703 1.22934 9.84856 13.63194 -0.102639 -0.023988 0.625507 0.40072 7.92713 15.79183 0.211522 0.169273 0.922290 6.80975 1.97346 14.79817 0.079387 0.042795 0.869132 4.00595 2.97683 15.79183 0.211522 0.169273 0.922290 3.20452 6.92376 14.79817 0.079387 0.042795 0.869132 1.07537 0.33452 20.51890 -0.207508 -0.109746 0.167114 1.07278 7.61772 22.04461 -0.137162 0.080653 -0.270374 4.68060 5.28481 20.51890 -0.207508 -0.109746 0.167114 4.67801 2.66743 22.04461 -0.137162 0.080653 -0.270374 1.71692 5.24096 20.56315 -0.087885 0.254541 0.058454 1.79905 2.59570 22.06761 -0.059939 0.131775 0.069267 5.32215 0.29067 20.56315 -0.087885 0.254541 0.058454 5.40429 7.54599 22.06761 -0.059939 0.131775 0.069267 3.18419 5.12959 22.99127 -0.004317 0.022336 -0.030588 3.18747 2.78196 19.54781 -0.054641 0.042501 -0.121240 6.78942 0.17929 22.99127 -0.004317 0.022336 -0.030588 6.79271 7.73226 19.54781 -0.054641 0.042501 -0.121240 1.35905 1.22616 17.19492 0.153193 -0.134222 -0.222137 5.85142 8.67443 13.39508 0.014731 -0.235971 -0.470068 4.96429 6.17645 17.19492 0.153193 -0.134222 -0.222137 2.24618 3.72414 13.39508 0.014731 -0.235971 -0.470068 2.33469 0.09726 16.61138 -0.179573 0.204936 -0.134237 4.87578 9.80333 13.97862 -0.105212 0.118414 -0.229521 5.93992 5.04756 16.61138 -0.179573 0.204936 -0.134237 1.27055 4.85303 13.97862 -0.105212 0.118414 -0.229521 1.51617 4.51888 16.87672 0.164511 0.086062 -0.151851 5.69430 5.38171 13.71328 0.109434 0.116627 -0.264458 5.12141 9.46917 16.87672 0.164511 0.086062 -0.151851 2.08906 0.43142 13.71328 0.109434 0.116627 -0.264458 2.18513 5.81929 17.47167 -0.024857 -0.116407 -0.181568 5.02534 4.08130 13.11833 0.008361 -0.115062 -0.269949 5.79037 0.86900 17.47167 -0.024857 -0.116407 -0.181568 1.42010 9.03159 13.11833 0.008361 -0.115062 -0.269949 0.98930 7.66266 16.53308 -0.204512 0.024085 -0.491461 6.22117 2.23793 14.05692 -0.112038 0.047722 -0.567537 4.59454 2.71236 16.53308 -0.204512 0.024085 -0.491461 2.61593 7.18823 14.05692 -0.112038 0.047722 -0.567537 0.26598 7.16896 15.18459 -0.033491 -0.351775 -0.619539 6.94449 2.73163 15.40541 -0.021513 -0.174492 -0.503632 3.87121 2.21866 15.18459 -0.033491 -0.351775 -0.619539 3.33926 7.68193 15.40541 -0.021513 -0.174492 -0.503632 0.71869 0.94190 19.81005 0.034903 0.172570 -0.169406 0.68279 7.04408 22.73946 -0.129978 0.001905 0.131969 4.32392 5.89219 19.81005 0.034903 0.172570 -0.169406 4.28802 2.09378 22.73946 -0.129978 0.001905 0.131969 1.87331 9.79339 20.08447 0.125318 0.027701 -0.052676 1.87692 8.01590 22.44079 0.218040 0.081628 0.116374 5.47854 4.84310 20.08447 0.125318 0.027701 -0.052676 5.48216 3.06560 22.44079 0.218040 0.081628 0.116374 0.94523 4.93602 19.99739 -0.042861 0.073543 0.129880 0.97536 2.93707 22.48252 0.180381 -0.020455 -0.049066 4.55046 -0.01428 19.99739 -0.042861 0.073543 0.129880 4.58060 7.88736 22.48252 0.180381 -0.020455 -0.049066 1.54435 6.15314 20.89819 -0.033954 -0.315404 -0.215909 1.52551 1.79039 21.55289 0.088048 -0.143803 -0.119686 5.14958 1.20284 20.89819 -0.033954 -0.315404 -0.215909 5.13075 6.74068 21.55289 0.088048 -0.143803 -0.119686 2.39540 5.21470 23.56528 -0.157793 -0.054267 0.028670 2.35262 2.68430 19.01307 0.267824 -0.030238 0.044543 6.00064 0.26440 23.56528 -0.157793 -0.054267 0.028670 5.95785 7.63460 19.01307 0.267824 -0.030238 0.044543 0.34374 0.21748 23.59848 0.173591 -0.019563 0.020256 0.38871 7.70642 18.95809 -0.209665 -0.028322 0.020994 3.94897 5.16777 23.59848 0.173591 -0.019563 0.020256 3.99395 2.75613 18.95809 -0.209665 -0.028322 0.020994 ----------------------------------------------------------------------------------- total drift: 0.001778 -0.000078 -0.002158 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.5990425693 eV energy without entropy= -500.5301889770 energy(sigma->0) = -500.56461577 d Force = 0.2269039E-01[-0.970E-04, 0.455E-01] d Energy = 0.2274931E-01-0.589E-04 d Force =-0.3929712E+02[-0.392E+02,-0.394E+02] d Ewald =-0.3929740E+02 0.278E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1836940E-01 (-0.4968438E+00) number of electron 319.9999989 magnetization augmentation part 24.2767359 magnetization free energy = -0.495670897673E+03 energy without entropy= -0.495601624329E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2066139E-01 (-0.1213048E-01) number of electron 319.9999989 magnetization augmentation part 24.3839883 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1117 0.1117 free energy = -0.495691559065E+03 energy without entropy= -0.495637925382E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.7791522E-02 (-0.6676869E-03) number of electron 319.9999989 magnetization augmentation part 24.2286639 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4213 0.7882 0.0545 free energy = -0.495683767543E+03 energy without entropy= -0.495615788563E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.4943213E-02 (-0.1907988E-03) number of electron 319.9999989 magnetization augmentation part 24.2864098 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9511 1.7010 1.0982 0.0540 free energy = -0.495678824330E+03 energy without entropy= -0.495610081273E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.5518030E-02 (-0.1408046E-02) number of electron 319.9999989 magnetization augmentation part 24.2745002 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7618 1.8665 1.0705 0.0539 0.0563 free energy = -0.495684342360E+03 energy without entropy= -0.495619504734E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.5560676E-02 (-0.2362379E-02) number of electron 319.9999989 magnetization augmentation part 24.2876905 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9103 2.3716 1.0392 1.0392 0.0541 0.0473 free energy = -0.495678781684E+03 energy without entropy= -0.495610308169E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1551643E-03 (-0.1713758E-03) number of electron 319.9999989 magnetization augmentation part 24.2856947 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8727 2.3814 1.0254 1.0254 0.7028 0.0541 0.0472 free energy = -0.495678626520E+03 energy without entropy= -0.495610102255E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1450660E-04 (-0.2425219E-04) number of electron 319.9999989 magnetization augmentation part 24.2802715 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8386 2.3717 1.0655 1.0655 0.8853 0.3812 0.0541 0.0472 free energy = -0.495678612013E+03 energy without entropy= -0.495609555827E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1078357E-04 (-0.4383493E-05) number of electron 319.9999989 magnetization augmentation part 24.2816010 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8310 2.3758 1.1383 1.1383 0.8532 0.7253 0.3158 0.0541 0.0472 free energy = -0.495678601230E+03 energy without entropy= -0.495609704239E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.2910885E-05 (-0.1579947E-05) number of electron 319.9999989 magnetization augmentation part 24.2816010 magnetization free energy = -0.495678598319E+03 energy without entropy= -0.495609759854E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.7372 4 -44.7372 5 -99.9343 6 -96.3602 7 -99.9343 8 -96.3600 9 -79.6799 10 -76.1770 11 -79.6799 12 -76.1775 13 -79.7114 14 -76.0373 15 -79.7114 16 -76.0371 17 -79.3586 18 -76.5230 19 -79.3586 20 -76.5227 21 -79.5728 22 -76.3922 23 -79.5728 24 -76.3928 25 -78.7405 26 -76.9552 27 -78.7405 28 -76.9553 29 -78.8064 30 -76.6416 31 -78.8064 32 -76.6416 33 -78.2446 34 -77.6380 35 -78.2446 36 -77.6379 37 -80.5569 38 -81.8672 39 -80.5569 40 -81.8672 41 -80.4005 42 -81.0203 43 -80.4005 44 -81.0203 45 -81.6714 46 -80.1118 47 -81.6714 48 -80.1118 49 -42.5618 50 -40.2458 51 -42.5618 52 -40.2459 53 -42.3361 54 -40.3585 55 -42.3361 56 -40.3586 57 -42.2964 58 -40.0420 59 -42.2964 60 -40.0420 61 -42.6153 62 -40.1424 63 -42.6153 64 -40.1425 65 -42.2087 66 -40.8828 67 -42.2087 68 -40.8828 69 -41.5004 70 -41.5785 71 -41.5004 72 -41.5785 73 -43.6798 74 -45.3196 75 -43.6798 76 -45.3196 77 -43.4215 78 -45.2895 79 -43.4215 80 -45.2895 81 -43.3961 82 -44.7820 83 -43.3961 84 -44.7820 85 -44.1323 86 -44.1502 87 -44.1323 88 -44.1502 89 -45.2606 90 -43.4759 91 -45.2606 92 -43.4759 93 -45.2916 94 -43.3123 95 -45.2916 96 -43.3124 E-fermi : -2.2880 XC(G=0): -4.4486 alpha+bet : -3.1374 Fermi energy: -2.2880047860 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3660 2.00000 2 -28.3547 2.00000 3 -26.4788 2.00000 4 -26.4457 2.00000 5 -26.2663 2.00000 6 -26.2406 2.00000 7 -25.6296 2.00000 8 -25.6264 2.00000 9 -25.2001 2.00000 10 -25.1278 2.00000 11 -24.9543 2.00000 12 -24.9354 2.00000 13 -24.8664 2.00000 14 -24.8555 2.00000 15 -24.6973 2.00000 16 -24.6813 2.00000 17 -24.2232 2.00000 18 -24.2114 2.00000 19 -24.1978 2.00000 20 -24.1552 2.00000 21 -24.0877 2.00000 22 -24.0527 2.00000 23 -23.4909 2.00000 24 -23.4219 2.00000 25 -23.3866 2.00000 26 -23.3636 2.00000 27 -22.8854 2.00000 28 -22.8737 2.00000 29 -22.2698 2.00000 30 -22.2623 2.00000 31 -21.6756 2.00000 32 -21.6089 2.00000 33 -21.3911 2.00000 34 -21.3159 2.00000 35 -20.8292 2.00000 36 -20.7146 2.00000 37 -20.6207 2.00000 38 -20.6169 2.00000 39 -20.4331 2.00000 40 -20.4224 2.00000 41 -14.5614 2.00000 42 -14.3020 2.00000 43 -14.2205 2.00000 44 -14.2085 2.00000 45 -14.0525 2.00000 46 -14.0522 2.00000 47 -13.4638 2.00000 48 -13.4498 2.00000 49 -13.2823 2.00000 50 -13.2224 2.00000 51 -13.2055 2.00000 52 -13.1125 2.00000 53 -12.9032 2.00000 54 -12.7484 2.00000 55 -12.1119 2.00000 56 -12.0022 2.00000 57 -11.7723 2.00000 58 -11.6846 2.00000 59 -11.6453 2.00000 60 -11.5972 2.00000 61 -11.5652 2.00000 62 -11.4625 2.00000 63 -11.3279 2.00000 64 -11.2901 2.00000 65 -11.0870 2.00000 66 -11.0660 2.00000 67 -11.0248 2.00000 68 -10.9356 2.00000 69 -10.8222 2.00000 70 -10.6287 2.00000 71 -10.5467 2.00000 72 -10.5393 2.00000 73 -10.4240 2.00000 74 -10.3801 2.00000 75 -10.2778 2.00000 76 -10.1994 2.00000 77 -10.1512 2.00000 78 -10.0045 2.00000 79 -9.9394 2.00000 80 -9.8434 2.00000 81 -9.7266 2.00000 82 -9.6227 2.00000 83 -9.4617 2.00000 84 -9.4453 2.00000 85 -9.3942 2.00000 86 -9.0746 2.00000 87 -9.0120 2.00000 88 -8.9673 2.00000 89 -8.8857 2.00000 90 -8.8525 2.00000 91 -8.7428 2.00000 92 -8.4106 2.00000 93 -8.3762 2.00000 94 -8.2423 2.00000 95 -8.2371 2.00000 96 -8.1567 2.00000 97 -8.1540 2.00000 98 -8.1477 2.00000 99 -8.0899 2.00000 100 -8.0659 2.00000 101 -8.0078 2.00000 102 -7.9760 2.00000 103 -7.9705 2.00000 104 -7.8567 2.00000 105 -7.8236 2.00000 106 -7.8027 2.00000 107 -7.7715 2.00000 108 -7.7553 2.00000 109 -7.7108 2.00000 110 -7.6190 2.00000 111 -7.5065 2.00000 112 -7.4528 2.00000 113 -7.3241 2.00000 114 -7.3120 2.00000 115 -7.2898 2.00000 116 -7.2610 2.00000 117 -7.2374 2.00000 118 -7.2258 2.00000 119 -7.1444 2.00000 120 -7.0680 2.00000 121 -6.9990 2.00000 122 -6.9905 2.00000 123 -6.5573 2.00000 124 -6.4161 2.00000 125 -6.3140 2.00000 126 -6.2004 2.00000 127 -6.1003 2.00000 128 -6.0374 2.00000 129 -5.9270 2.00000 130 -5.9234 2.00000 131 -5.8627 2.00000 132 -5.8366 2.00000 133 -5.7947 2.00000 134 -5.7673 2.00000 135 -5.6717 2.00000 136 -5.6536 2.00000 137 -5.2844 2.00000 138 -5.0602 2.00000 139 -4.7507 2.00000 140 -4.7500 2.00000 141 -4.6892 2.00000 142 -4.6524 2.00000 143 -4.4354 2.00000 144 -4.4283 2.00000 145 -4.3074 2.00000 146 -4.3069 2.00000 147 -4.1443 2.00000 148 -4.1332 2.00000 149 -4.1184 2.00000 150 -4.1135 2.00000 151 -3.9386 2.00000 152 -3.8505 2.00000 153 -3.5591 2.00000 154 -3.5513 2.00000 155 -2.6931 2.00000 156 -2.6051 2.00000 157 -2.5484 2.00000 158 -2.3874 1.99507 159 -2.3612 1.96148 160 -2.3046 1.36040 161 -2.3014 1.29453 162 -1.4049 0.00000 163 -1.1830 0.00000 164 -0.3065 0.00000 165 0.1299 0.00000 166 0.4766 0.00000 167 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0.243E+02 -.612E+01 0.203E+00 0.430E+01 0.292E-04 -.213E-03 -.338E-02 ----------------------------------------------------------------------------------------------- 0.646E+02 -.225E+02 -.126E+03 0.888E-12 -.569E-12 -.339E-11 -.645E+02 0.225E+02 0.126E+03 -.321E-01 0.164E-01 -.442E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 15.29500 -0.067634 -0.027560 -1.306691 3.60523 4.95029 15.29500 -0.067634 -0.027560 -1.306691 6.76944 8.94644 21.14644 -0.000577 -0.124285 0.112363 3.16421 3.99615 21.14644 -0.000577 -0.124285 0.112363 3.21979 8.13953 18.31374 -0.048596 -0.025418 0.005391 3.99071 1.77351 12.34881 -0.456312 0.322873 -1.605492 6.82502 3.18923 18.31374 -0.048596 -0.025418 0.005391 0.38547 6.72381 12.34881 -0.456312 0.322873 -1.605492 0.68141 2.18511 18.64311 0.016837 -0.029358 0.136746 6.53042 7.73288 12.04996 0.468619 -0.288124 0.296986 4.28664 7.13541 18.64311 0.016837 -0.029358 0.136746 2.92519 2.78258 12.04996 0.468619 -0.288124 0.296986 3.18345 9.17312 19.40364 -0.002198 -0.019724 0.153384 4.03060 0.75340 11.27865 0.006999 0.414628 0.494214 6.78868 4.22282 19.40364 -0.002198 -0.019724 0.153384 0.42537 5.70369 11.27865 0.006999 0.414628 0.494214 3.54145 8.76929 17.02273 0.025855 0.126889 -0.100369 3.67347 1.12733 13.66933 -0.000399 -0.352665 1.307324 7.14669 3.81899 17.02273 0.025855 0.126889 -0.100369 0.06823 6.07763 13.66933 -0.000399 -0.352665 1.307324 1.89819 7.46215 18.23726 -0.005164 -0.078193 0.152991 5.31508 2.45511 12.46706 0.061694 0.065738 0.419279 5.50342 2.51185 18.23726 -0.005164 -0.078193 0.152991 1.70985 7.40541 12.46706 0.061694 0.065738 0.419279 1.58847 0.70781 16.38946 0.083812 0.029982 0.519485 5.62200 9.19278 14.20054 0.058329 0.087903 0.670648 5.19370 5.65810 16.38946 0.083812 0.029982 0.519485 2.01677 4.24249 14.20054 0.058329 0.087903 0.670648 2.37590 5.00233 16.95806 -0.110373 0.072937 0.534502 4.83457 4.89826 13.63194 -0.103671 -0.023539 0.629227 5.98113 0.05203 16.95806 -0.110373 0.072937 0.534502 1.22934 9.84856 13.63194 -0.103671 -0.023539 0.629227 0.40072 7.92713 15.79183 0.218344 0.170697 0.935195 6.80975 1.97346 14.79817 0.081757 0.046155 0.877800 4.00595 2.97683 15.79183 0.218344 0.170697 0.935195 3.20452 6.92376 14.79817 0.081757 0.046155 0.877800 1.07242 0.33377 20.51850 -0.103678 -0.068921 -0.022784 1.07126 7.61986 22.04225 0.001917 0.100163 -0.083707 4.67765 5.28406 20.51850 -0.103678 -0.068921 -0.022784 4.67650 2.66956 22.04225 0.001917 0.100163 -0.083707 1.71069 5.24049 20.56476 -0.004848 0.063948 0.010529 1.80196 2.59401 22.06963 -0.030556 0.027032 -0.021996 5.31592 0.29019 20.56476 -0.004848 0.063948 0.010529 5.40720 7.54430 22.06963 -0.030556 0.027032 -0.021996 3.18410 5.13153 22.99213 -0.004266 0.031576 0.065928 3.18697 2.77903 19.54249 0.016118 0.086862 0.021316 6.78933 0.18123 22.99213 -0.004266 0.031576 0.065928 6.79221 7.72932 19.54249 0.016118 0.086862 0.021316 1.35905 1.22616 17.19492 0.158023 -0.138759 -0.225348 5.85142 8.67443 13.39508 0.015297 -0.237811 -0.472563 4.96429 6.17645 17.19492 0.158023 -0.138759 -0.225348 2.24618 3.72414 13.39508 0.015297 -0.237811 -0.472563 2.33469 0.09726 16.61138 -0.178110 0.203488 -0.127273 4.87578 9.80333 13.97862 -0.106947 0.120398 -0.231131 5.93992 5.04756 16.61138 -0.178110 0.203488 -0.127273 1.27055 4.85303 13.97862 -0.106947 0.120398 -0.231131 1.51617 4.51888 16.87672 0.162905 0.085309 -0.145780 5.69430 5.38171 13.71328 0.111229 0.117741 -0.265854 5.12141 9.46917 16.87672 0.162905 0.085309 -0.145780 2.08906 0.43142 13.71328 0.111229 0.117741 -0.265854 2.18513 5.81929 17.47167 -0.024100 -0.124970 -0.181082 5.02534 4.08130 13.11833 0.008273 -0.116370 -0.271514 5.79037 0.86900 17.47167 -0.024100 -0.124970 -0.181082 1.42010 9.03159 13.11833 0.008273 -0.116370 -0.271514 0.98930 7.66266 16.53308 -0.209065 0.024731 -0.498376 6.22117 2.23793 14.05692 -0.114767 0.049225 -0.572062 4.59454 2.71236 16.53308 -0.209065 0.024731 -0.498376 2.61593 7.18823 14.05692 -0.114767 0.049225 -0.572062 0.26598 7.16896 15.18459 -0.033328 -0.356659 -0.624602 6.94449 2.73163 15.40541 -0.021702 -0.176214 -0.504957 3.87121 2.21866 15.18459 -0.033328 -0.356659 -0.624602 3.33926 7.68193 15.40541 -0.021702 -0.176214 -0.504957 0.72081 0.94718 19.80571 0.065243 0.078005 -0.047920 0.68002 7.04970 22.74243 -0.106244 0.041526 0.049362 4.32605 5.89747 19.80571 0.065243 0.078005 -0.047920 4.28526 2.09941 22.74243 -0.106244 0.041526 0.049362 1.87700 9.79419 20.08161 -0.010408 0.084484 0.039438 1.88015 8.01502 22.44346 0.062356 0.019558 0.018391 5.48224 4.84390 20.08161 -0.010408 0.084484 0.039438 5.48539 3.06473 22.44346 0.062356 0.019558 0.018391 0.94118 4.93564 19.99540 -0.039089 0.079340 0.148976 0.97804 2.93442 22.48039 0.111919 0.018362 -0.006802 4.54641 -0.01466 19.99540 -0.039089 0.079340 0.148976 4.58327 7.88471 22.48039 0.111919 0.018362 -0.006802 1.54362 6.15186 20.89160 -0.071522 -0.150808 -0.151814 1.52592 1.79011 21.54927 0.122389 -0.084717 -0.073768 5.14886 1.20156 20.89160 -0.071522 -0.150808 -0.151814 5.13116 6.74041 21.54927 0.122389 -0.084717 -0.073768 2.39447 5.21230 23.56860 -0.097742 -0.058655 -0.015936 2.35357 2.68256 19.01108 0.184402 -0.036548 -0.019696 5.99971 0.26201 23.56860 -0.097742 -0.058655 -0.015936 5.95880 7.63285 19.01108 0.184402 -0.036548 -0.019696 0.34510 0.21690 23.60065 0.110835 -0.022236 -0.030262 0.38887 7.70587 18.95491 -0.201858 -0.028016 0.008306 3.95034 5.16720 23.60065 0.110835 -0.022236 -0.030262 3.99411 2.75558 18.95491 -0.201858 -0.028016 0.008306 ----------------------------------------------------------------------------------- total drift: 0.000741 -0.000459 -0.002895 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.6228592039 eV energy without entropy= -500.5540207388 energy(sigma->0) = -500.58843997 d Force = 0.2381918E-01[ 0.160E-01, 0.316E-01] d Energy = 0.2381663E-01 0.255E-05 d Force = 0.2568258E+02[ 0.257E+02, 0.257E+02] d Ewald = 0.2568254E+02 0.345E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.023817 1 .order -0.023819 -0.031593 -0.016045 (g-gl).g = 0.120E+00 g.g = 0.116E+00 gl.gl = 0.179E+00 g(Force) = 0.116E+00 g(Stress)= 0.000E+00 ortho = 0.211E-03 gamma = 0.66838 trial = 0.27092 opt step = 0.55051 (harmonic = 0.55051) maximal distance =0.01962380 next E = -500.631141 (d E = -0.03210) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2506936E-02 (-0.5294345E+00) number of electron 319.9999982 magnetization augmentation part 24.2670588 magnetization free energy = -0.495681108166E+03 energy without entropy= -0.495611963024E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2129164E-01 (-0.1252567E-01) number of electron 319.9999982 magnetization augmentation part 24.3752804 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1142 0.1142 free energy = -0.495702399809E+03 energy without entropy= -0.495649281984E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.7473070E-02 (-0.5343639E-03) number of electron 319.9999982 magnetization augmentation part 24.2162896 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4227 0.7909 0.0545 free energy = -0.495694926738E+03 energy without entropy= -0.495627200682E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.5438958E-02 (-0.2886892E-03) number of electron 319.9999982 magnetization augmentation part 24.2765777 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9841 1.8210 1.0771 0.0541 free energy = -0.495689487781E+03 energy without entropy= -0.495620896143E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.5991563E-03 (-0.4291965E-03) number of electron 319.9999982 magnetization augmentation part 24.2746734 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7703 1.8698 1.0694 0.0541 0.0878 free energy = -0.495690086937E+03 energy without entropy= -0.495622066026E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.3605926E-03 (-0.1470117E-02) number of electron 319.9999982 magnetization augmentation part 24.2766251 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8750 2.2793 0.9976 0.9976 0.0541 0.0463 free energy = -0.495689726344E+03 energy without entropy= -0.495621514597E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.4366956E-03 (-0.2398229E-03) number of electron 319.9999982 magnetization augmentation part 24.2770880 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8228 2.3854 1.0451 1.0451 0.3610 0.0541 0.0463 free energy = -0.495689289649E+03 energy without entropy= -0.495621086211E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.5038230E-04 (-0.3232644E-04) number of electron 319.9999982 magnetization augmentation part 24.2727141 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8292 2.3986 1.0695 1.0695 0.8494 0.3170 0.0541 0.0463 free energy = -0.495689239266E+03 energy without entropy= -0.495620536764E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.1927874E-06 (-0.3511304E-05) number of electron 319.9999982 magnetization augmentation part 24.2727141 magnetization free energy = -0.495689239074E+03 energy without entropy= -0.495620423890E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5249 2 -41.5249 3 -44.7328 4 -44.7328 5 -99.9640 6 -96.3569 7 -99.9640 8 -96.3571 9 -79.7070 10 -76.1727 11 -79.7070 12 -76.1730 13 -79.7435 14 -76.0288 15 -79.7435 16 -76.0283 17 -79.3725 18 -76.5223 19 -79.3725 20 -76.5221 21 -79.6040 22 -76.3890 23 -79.6041 24 -76.3895 25 -78.7625 26 -76.9623 27 -78.7624 28 -76.9623 29 -78.8244 30 -76.6466 31 -78.8244 32 -76.6467 33 -78.2649 34 -77.6523 35 -78.2649 36 -77.6523 37 -80.5152 38 -81.8477 39 -80.5152 40 -81.8477 41 -80.3786 42 -81.0128 43 -80.3786 44 -81.0128 45 -81.6614 46 -80.0937 47 -81.6614 48 -80.0937 49 -42.5865 50 -40.2501 51 -42.5865 52 -40.2502 53 -42.3546 54 -40.3641 55 -42.3546 56 -40.3640 57 -42.3118 58 -40.0464 59 -42.3118 60 -40.0465 61 -42.6367 62 -40.1455 63 -42.6367 64 -40.1455 65 -42.2334 66 -40.8925 67 -42.2334 68 -40.8925 69 -41.5150 70 -41.5945 71 -41.5151 72 -41.5945 73 -43.5978 74 -45.2755 75 -43.5978 76 -45.2755 77 -43.3387 78 -45.2152 79 -43.3387 80 -45.2152 81 -43.3735 82 -44.8001 83 -43.3735 84 -44.8001 85 -44.1656 86 -44.1103 87 -44.1656 88 -44.1103 89 -45.2303 90 -43.4998 91 -45.2303 92 -43.4998 93 -45.2594 94 -43.3093 95 -45.2594 96 -43.3093 E-fermi : -2.2835 XC(G=0): -4.4553 alpha+bet : -3.1374 Fermi energy: -2.2835250585 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3657 2.00000 2 -28.3543 2.00000 3 -26.4358 2.00000 4 -26.3997 2.00000 5 -26.2392 2.00000 6 -26.2108 2.00000 7 -25.6173 2.00000 8 -25.6134 2.00000 9 -25.1592 2.00000 10 -25.0829 2.00000 11 -24.9339 2.00000 12 -24.9167 2.00000 13 -24.8633 2.00000 14 -24.8524 2.00000 15 -24.6960 2.00000 16 -24.6808 2.00000 17 -24.2385 2.00000 18 -24.2274 2.00000 19 -24.2005 2.00000 20 -24.1599 2.00000 21 -24.0941 2.00000 22 -24.0555 2.00000 23 -23.5070 2.00000 24 -23.4382 2.00000 25 -23.4067 2.00000 26 -23.3841 2.00000 27 -22.9048 2.00000 28 -22.8931 2.00000 29 -22.2832 2.00000 30 -22.2758 2.00000 31 -21.6813 2.00000 32 -21.6152 2.00000 33 -21.3954 2.00000 34 -21.3205 2.00000 35 -20.8284 2.00000 36 -20.7142 2.00000 37 -20.6174 2.00000 38 -20.6135 2.00000 39 -20.4277 2.00000 40 -20.4175 2.00000 41 -14.5892 2.00000 42 -14.3252 2.00000 43 -14.1739 2.00000 44 -14.1402 2.00000 45 -14.0233 2.00000 46 -14.0164 2.00000 47 -13.4410 2.00000 48 -13.4302 2.00000 49 -13.2869 2.00000 50 -13.2304 2.00000 51 -13.1918 2.00000 52 -13.1301 2.00000 53 -12.8976 2.00000 54 -12.7083 2.00000 55 -12.1267 2.00000 56 -12.0141 2.00000 57 -11.7792 2.00000 58 -11.6933 2.00000 59 -11.6557 2.00000 60 -11.6094 2.00000 61 -11.5548 2.00000 62 -11.4615 2.00000 63 -11.3339 2.00000 64 -11.3007 2.00000 65 -11.0847 2.00000 66 -11.0773 2.00000 67 -11.0363 2.00000 68 -10.9314 2.00000 69 -10.8298 2.00000 70 -10.6373 2.00000 71 -10.5500 2.00000 72 -10.5391 2.00000 73 -10.4156 2.00000 74 -10.3872 2.00000 75 -10.2874 2.00000 76 -10.1913 2.00000 77 -10.1585 2.00000 78 -9.9868 2.00000 79 -9.9289 2.00000 80 -9.8478 2.00000 81 -9.7162 2.00000 82 -9.6272 2.00000 83 -9.4378 2.00000 84 -9.4219 2.00000 85 -9.3993 2.00000 86 -9.0780 2.00000 87 -9.0240 2.00000 88 -8.9776 2.00000 89 -8.8744 2.00000 90 -8.8384 2.00000 91 -8.7517 2.00000 92 -8.3996 2.00000 93 -8.3769 2.00000 94 -8.2481 2.00000 95 -8.2436 2.00000 96 -8.1624 2.00000 97 -8.1542 2.00000 98 -8.1462 2.00000 99 -8.0889 2.00000 100 -8.0675 2.00000 101 -8.0075 2.00000 102 -7.9759 2.00000 103 -7.9740 2.00000 104 -7.8590 2.00000 105 -7.8243 2.00000 106 -7.7832 2.00000 107 -7.7704 2.00000 108 -7.7587 2.00000 109 -7.7216 2.00000 110 -7.6320 2.00000 111 -7.5141 2.00000 112 -7.4584 2.00000 113 -7.3276 2.00000 114 -7.3249 2.00000 115 -7.2959 2.00000 116 -7.2638 2.00000 117 -7.2243 2.00000 118 -7.2239 2.00000 119 -7.1475 2.00000 120 -7.0539 2.00000 121 -7.0010 2.00000 122 -6.9814 2.00000 123 -6.5649 2.00000 124 -6.4257 2.00000 125 -6.3206 2.00000 126 -6.2132 2.00000 127 -6.1242 2.00000 128 -6.0562 2.00000 129 -5.9484 2.00000 130 -5.9437 2.00000 131 -5.8822 2.00000 132 -5.8592 2.00000 133 -5.8122 2.00000 134 -5.7852 2.00000 135 -5.6905 2.00000 136 -5.6699 2.00000 137 -5.2995 2.00000 138 -5.0759 2.00000 139 -4.7531 2.00000 140 -4.7498 2.00000 141 -4.6924 2.00000 142 -4.6520 2.00000 143 -4.4457 2.00000 144 -4.4314 2.00000 145 -4.3155 2.00000 146 -4.3050 2.00000 147 -4.1418 2.00000 148 -4.1299 2.00000 149 -4.1162 2.00000 150 -4.1108 2.00000 151 -3.9439 2.00000 152 -3.8579 2.00000 153 -3.5651 2.00000 154 -3.5571 2.00000 155 -2.6883 2.00000 156 -2.6034 2.00000 157 -2.5467 2.00000 158 -2.3833 1.99525 159 -2.3571 1.96244 160 -2.3000 1.35857 161 -2.2969 1.29467 162 -1.4035 0.00000 163 -1.1813 0.00000 164 -0.3067 0.00000 165 0.1314 0.00000 166 0.4646 0.00000 167 0.7913 0.00000 168 0.8698 0.00000 169 1.3620 0.00000 170 1.4101 0.00000 171 1.5789 0.00000 172 1.7739 0.00000 173 1.9594 0.00000 174 1.9668 0.00000 175 2.0641 0.00000 176 2.2844 0.00000 177 2.5113 0.00000 178 2.5670 0.00000 179 2.6700 0.00000 180 2.7862 0.00000 181 2.8337 0.00000 182 2.8518 0.00000 183 2.9793 0.00000 184 3.0502 0.00000 185 3.2167 0.00000 186 3.3038 0.00000 187 3.4809 0.00000 188 3.5826 0.00000 189 3.6645 0.00000 190 3.6646 0.00000 191 3.7857 0.00000 192 3.8097 0.00000 193 3.8286 0.00000 194 3.9389 0.00000 195 3.9814 0.00000 196 4.0630 0.00000 197 4.0786 0.00000 198 4.1092 0.00000 199 4.3198 0.00000 200 4.3416 0.00000 201 4.3730 0.00000 202 4.4468 0.00000 203 4.5424 0.00000 204 4.5750 0.00000 205 4.6837 0.00000 206 4.7062 0.00000 207 4.8220 0.00000 208 4.9219 0.00000 209 5.0056 0.00000 210 5.0920 0.00000 211 5.1262 0.00000 212 5.1326 0.00000 213 5.1803 0.00000 214 5.2250 0.00000 215 5.3232 0.00000 216 5.3963 0.00000 217 5.5013 0.00000 218 5.5077 0.00000 219 5.5944 0.00000 220 5.6133 0.00000 221 5.6353 0.00000 222 5.7836 0.00000 223 5.7980 0.00000 224 5.8414 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3611 2.00000 2 -28.3554 2.00000 3 -26.4260 2.00000 4 -26.4079 2.00000 5 -26.2323 2.00000 6 -26.2180 2.00000 7 -25.6178 2.00000 8 -25.6158 2.00000 9 -25.1161 2.00000 10 -25.0660 2.00000 11 -24.9846 2.00000 12 -24.9708 2.00000 13 -24.8604 2.00000 14 -24.8549 2.00000 15 -24.7258 2.00000 16 -24.7219 2.00000 17 -24.2049 2.00000 18 -24.2018 2.00000 19 -24.1759 2.00000 20 -24.1394 2.00000 21 -24.0698 2.00000 22 -24.0430 2.00000 23 -23.5337 2.00000 24 -23.5031 2.00000 25 -23.3623 2.00000 26 -23.3456 2.00000 27 -22.9028 2.00000 28 -22.8969 2.00000 29 -22.2832 2.00000 30 -22.2795 2.00000 31 -21.6539 2.00000 32 -21.6189 2.00000 33 -21.3938 2.00000 34 -21.3603 2.00000 35 -20.7977 2.00000 36 -20.7455 2.00000 37 -20.6072 2.00000 38 -20.6024 2.00000 39 -20.4267 2.00000 40 -20.4215 2.00000 41 -14.6381 2.00000 42 -14.5339 2.00000 43 -14.1664 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0.429E+01 -.183E-03 -.406E-03 -.145E-01 ----------------------------------------------------------------------------------------------- 0.643E+02 -.237E+02 -.123E+03 0.526E-12 -.928E-12 -.394E-11 -.643E+02 0.237E+02 0.126E+03 -.303E-01 -.574E-01 -.299E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 15.29500 -0.069318 -0.027213 -1.314741 3.60523 4.95029 15.29500 -0.069318 -0.027213 -1.314741 6.77114 8.94684 21.14888 -0.029083 -0.121537 0.052422 3.16590 3.99654 21.14888 -0.029083 -0.121537 0.052422 3.21911 8.13995 18.32269 0.003014 0.014258 -0.071440 3.99071 1.77351 12.34881 -0.458055 0.326819 -1.612436 6.82435 3.18965 18.32269 0.003014 0.014258 -0.071440 0.38547 6.72381 12.34881 -0.458055 0.326819 -1.612436 0.68299 2.18530 18.65235 -0.056710 0.028072 0.097046 6.53042 7.73288 12.04996 0.465252 -0.285137 0.298143 4.28822 7.13559 18.65235 -0.056710 0.028072 0.097046 2.92519 2.78258 12.04996 0.465252 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20.88480 -0.108598 0.023798 -0.087105 5.13158 6.74012 21.54553 0.157915 -0.025276 -0.025992 2.39352 5.20983 23.57203 -0.033921 -0.062881 -0.063307 2.35455 2.68076 19.00904 0.096108 -0.042986 -0.086902 5.99875 0.25953 23.57203 -0.033921 -0.062881 -0.063307 5.95979 7.63105 19.00904 0.096108 -0.042986 -0.086902 0.34651 0.21631 23.60288 0.045536 -0.024458 -0.082749 0.38904 7.70530 18.95163 -0.194808 -0.027460 -0.004035 3.95174 5.16661 23.60288 0.045536 -0.024458 -0.082749 3.99428 2.75501 18.95163 -0.194808 -0.027460 -0.004035 ----------------------------------------------------------------------------------- total drift: -0.000499 -0.001170 -0.004638 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.6311350146 eV energy without entropy= -500.5623198306 energy(sigma->0) = -500.59672742 d Force = 0.8316666E-02[ 0.745E-04, 0.166E-01] d Energy = 0.8275811E-02 0.409E-04 d Force = 0.2650401E+02[ 0.265E+02, 0.265E+02] d Ewald = 0.2650397E+02 0.406E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1240211E-01 (-0.2583765E+00) number of electron 319.9999981 magnetization augmentation part 24.2807633 magnetization free energy = -0.495701641376E+03 energy without entropy= -0.495633264195E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1047412E-01 (-0.5567307E-02) number of electron 319.9999981 magnetization augmentation part 24.2122841 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1327 0.1327 free energy = -0.495712115494E+03 energy without entropy= -0.495644924614E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.3301295E-02 (-0.3961622E-02) number of electron 319.9999981 magnetization augmentation part 24.3250181 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4066 0.7584 0.0549 free energy = -0.495708814198E+03 energy without entropy= -0.495645279450E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2901499E-02 (-0.1625863E-03) number of electron 319.9999981 magnetization augmentation part 24.2715914 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4009 0.0546 0.5741 0.5741 free energy = -0.495705912700E+03 energy without entropy= -0.495637194040E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.3140946E-02 (-0.1458331E-02) number of electron 319.9999981 magnetization augmentation part 24.2680340 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7342 1.7161 1.1192 0.0547 0.0468 free energy = -0.495709053646E+03 energy without entropy= -0.495642646824E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.3068213E-02 (-0.7833575E-03) number of electron 319.9999981 magnetization augmentation part 24.2910262 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7702 2.1242 1.0489 0.5770 0.0544 0.0465 free energy = -0.495705985433E+03 energy without entropy= -0.495638539427E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2605188E-03 (-0.5444509E-04) number of electron 319.9999981 magnetization augmentation part 24.2783888 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7849 2.3204 0.9708 0.9708 0.3466 0.0544 0.0465 free energy = -0.495705724914E+03 energy without entropy= -0.495637471411E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.1656721E-05 (-0.2791134E-04) number of electron 319.9999981 magnetization augmentation part 24.2709711 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8093 2.3982 1.1054 1.1054 0.6364 0.3189 0.0544 0.0465 free energy = -0.495705726570E+03 energy without entropy= -0.495636897563E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2334483E-04 (-0.3766793E-05) number of electron 319.9999981 magnetization augmentation part 24.2744914 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8201 2.4221 1.2098 1.2098 0.6494 0.6494 0.3191 0.0544 0.0465 free energy = -0.495705703226E+03 energy without entropy= -0.495637068494E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.1616911E-05 (-0.9885557E-06) number of electron 319.9999981 magnetization augmentation part 24.2744914 magnetization free energy = -0.495705701609E+03 energy without entropy= -0.495637137329E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5335 2 -41.5334 3 -44.7337 4 -44.7337 5 -99.9678 6 -96.3536 7 -99.9678 8 -96.3536 9 -79.7068 10 -76.1679 11 -79.7068 12 -76.1676 13 -79.7301 14 -76.0238 15 -79.7301 16 -76.0241 17 -79.3895 18 -76.5221 19 -79.3895 20 -76.5224 21 -79.6084 22 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0.00000 202 4.4535 0.00000 203 4.5357 0.00000 204 4.5705 0.00000 205 4.6695 0.00000 206 4.6989 0.00000 207 4.8301 0.00000 208 4.9177 0.00000 209 5.0093 0.00000 210 5.0992 0.00000 211 5.1262 0.00000 212 5.1341 0.00000 213 5.1792 0.00000 214 5.2185 0.00000 215 5.3253 0.00000 216 5.4033 0.00000 217 5.5050 0.00000 218 5.5128 0.00000 219 5.5965 0.00000 220 5.6214 0.00000 221 5.6485 0.00000 222 5.7803 0.00000 223 5.7996 0.00000 224 5.8493 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3526 2.00000 2 -28.3468 2.00000 3 -26.4308 2.00000 4 -26.4132 2.00000 5 -26.2331 2.00000 6 -26.2194 2.00000 7 -25.6233 2.00000 8 -25.6214 2.00000 9 -25.1141 2.00000 10 -25.0650 2.00000 11 -24.9826 2.00000 12 -24.9703 2.00000 13 -24.8574 2.00000 14 -24.8519 2.00000 15 -24.7342 2.00000 16 -24.7302 2.00000 17 -24.2154 2.00000 18 -24.2082 2.00000 19 -24.1679 2.00000 20 -24.1247 2.00000 21 -24.0680 2.00000 22 -24.0291 2.00000 23 -23.5439 2.00000 24 -23.5140 2.00000 25 -23.3743 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-0.047220 5.48587 4.84737 20.07910 -0.105455 0.100071 0.105066 5.48907 3.06267 22.44646 -0.016331 -0.000766 -0.047220 0.93414 4.93638 19.99487 -0.064686 0.039968 0.134636 0.98300 2.93108 22.47752 0.046223 0.044673 0.025944 4.53938 -0.01391 19.99487 -0.064686 0.039968 0.134636 4.58824 7.88137 22.47752 0.046223 0.044673 0.025944 1.54075 6.15017 20.87967 -0.084105 0.013451 -0.078185 1.52907 1.78927 21.54305 0.136150 -0.045578 -0.033913 5.14598 1.19988 20.87967 -0.084105 0.013451 -0.078185 5.13431 6.73957 21.54305 0.136150 -0.045578 -0.033913 2.39246 5.20747 23.57293 -0.041642 -0.057060 -0.027153 2.35661 2.67908 19.00653 0.097496 -0.032519 -0.047617 5.99769 0.25717 23.57293 -0.041642 -0.057060 -0.027153 5.96185 7.62938 19.00653 0.097496 -0.032519 -0.047617 0.34801 0.21560 23.60282 0.050252 -0.019453 -0.046624 0.38606 7.70456 18.94974 -0.106925 -0.019032 -0.028665 3.95324 5.16589 23.60282 0.050252 -0.019453 -0.046624 3.99130 2.75426 18.94974 -0.106925 -0.019032 -0.028665 ----------------------------------------------------------------------------------- total drift: -0.001068 0.001057 0.000274 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.6464513984 eV energy without entropy= -500.5778871186 energy(sigma->0) = -500.61216926 d Force = 0.1532990E-01[ 0.126E-01, 0.181E-01] d Energy = 0.1531638E-01 0.135E-04 d Force = 0.1671340E+02[ 0.167E+02, 0.167E+02] d Ewald = 0.1671336E+02 0.355E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.015316 1 .order -0.015330 -0.018084 -0.012576 (g-gl).g = 0.552E-01 g.g = 0.552E-01 gl.gl = 0.116E+00 g(Force) = 0.552E-01 g(Stress)= 0.000E+00 ortho = 0.267E-03 gamma = 0.47389 trial = 0.32684 opt step = 1.07298 (harmonic = 1.07298) maximal distance =0.02532729 next E = -500.660819 (d E = -0.02968) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3441335E-02 (-0.1346833E+01) number of electron 319.9999983 magnetization augmentation part 24.2916889 magnetization free energy = -0.495702261891E+03 energy without entropy= -0.495634333685E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4333059E-01 (-0.2590414E-01) number of electron 319.9999983 magnetization augmentation part 24.1868574 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2130 0.2130 free energy = -0.495745592478E+03 energy without entropy= -0.495684155091E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1165017E-02 (-0.1743668E-01) number of electron 319.9999983 magnetization augmentation part 24.4119620 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4023 0.7391 0.0656 free energy = -0.495746757495E+03 energy without entropy= -0.495703281127E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2300075E-01 (-0.3473909E-03) number of electron 319.9999983 magnetization augmentation part 24.2571200 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9068 1.3283 1.3283 0.0640 free energy = -0.495723756745E+03 energy without entropy= -0.495654582118E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.6295635E-02 (-0.2928400E-02) number of electron 319.9999983 magnetization augmentation part 24.3602923 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9708 2.1089 1.0677 0.6430 0.0637 free energy = -0.495730052380E+03 energy without entropy= -0.495673136724E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.7541540E-02 (-0.2314579E-03) number of electron 319.9999983 magnetization augmentation part 24.2788259 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8680 2.1916 1.0298 0.7127 0.0637 0.3419 free energy = -0.495722510840E+03 energy without entropy= -0.495654417940E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.1490034E-02 (-0.7156293E-03) number of electron 319.9999983 magnetization augmentation part 24.2723656 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7907 2.2719 0.9295 0.9295 0.5018 0.0637 0.0476 free energy = -0.495724000874E+03 energy without entropy= -0.495656523177E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.1338596E-02 (-0.5918300E-03) number of electron 319.9999983 magnetization augmentation part 24.2709011 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8261 2.4126 1.1340 1.1340 0.6576 0.3350 0.0637 0.0459 free energy = -0.495722662278E+03 energy without entropy= -0.495653839902E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1346431E-03 (-0.4725798E-04) number of electron 319.9999983 magnetization augmentation part 24.2818671 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8633 2.4408 1.2332 1.2332 0.7839 0.7839 0.3216 0.0637 0.0459 free energy = -0.495722527635E+03 energy without entropy= -0.495654333255E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1808106E-04 (-0.1362420E-04) number of electron 319.9999983 magnetization augmentation part 24.2765045 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8751 2.4745 1.3490 1.3490 0.8551 0.8551 0.5644 0.3192 0.0637 0.0459 free energy = -0.495722545716E+03 energy without entropy= -0.495654002090E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1858619E-04 (-0.3462091E-05) number of electron 319.9999983 magnetization augmentation part 24.2792019 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9224 2.5752 1.8779 1.0876 1.0333 1.0333 0.7056 0.0637 0.4813 0.3202 0.0459 free energy = -0.495722527130E+03 energy without entropy= -0.495654181602E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.9925789E-06 (-0.2107742E-05) number of electron 319.9999983 magnetization augmentation part 24.2792019 magnetization free energy = -0.495722526137E+03 energy without entropy= -0.495654274031E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5509 2 -41.5509 3 -44.7383 4 -44.7383 5 -99.9751 6 -96.3479 7 -99.9751 8 -96.3478 9 -79.7044 10 -76.1584 11 -79.7044 12 -76.1584 13 -79.6980 14 -76.0123 15 -79.6979 16 -76.0123 17 -79.4255 18 -76.5208 19 -79.4255 20 -76.5208 21 -79.6157 22 -76.3803 23 -79.6157 24 -76.3803 25 -78.8055 26 -76.9748 27 -78.8055 28 -76.9748 29 -78.8533 30 -76.6551 31 -78.8533 32 -76.6551 33 -78.3080 34 -77.6832 35 -78.3080 36 -77.6832 37 -80.4638 38 -81.8527 39 -80.4638 40 -81.8527 41 -80.3458 42 -81.0341 43 -80.3458 44 -81.0341 45 -81.6537 46 -80.0948 47 -81.6537 48 -80.0948 49 -42.6311 50 -40.2565 51 -42.6311 52 -40.2565 53 -42.3952 54 -40.3735 55 -42.3952 56 -40.3735 57 -42.3438 58 -40.0534 59 -42.3438 60 -40.0534 61 -42.6647 62 -40.1496 63 -42.6647 64 -40.1496 65 -42.2827 66 -40.9134 67 -42.2827 68 -40.9134 69 -41.5464 70 -41.6316 71 -41.5464 72 -41.6316 73 -43.5701 74 -45.2242 75 -43.5701 76 -45.2242 77 -43.3509 78 -45.3240 79 -43.3509 80 -45.3240 81 -43.3707 82 -44.8133 83 -43.3707 84 -44.8133 85 -44.1334 86 -44.1473 87 -44.1334 88 -44.1473 89 -45.2581 90 -43.4742 91 -45.2581 92 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3.8206 0.00000 194 3.9563 0.00000 195 3.9713 0.00000 196 4.0258 0.00000 197 4.0751 0.00000 198 4.1142 0.00000 199 4.3226 0.00000 200 4.3500 0.00000 201 4.4010 0.00000 202 4.4561 0.00000 203 4.5130 0.00000 204 4.5713 0.00000 205 4.6375 0.00000 206 4.6879 0.00000 207 4.8414 0.00000 208 4.9081 0.00000 209 5.0130 0.00000 210 5.1120 0.00000 211 5.1246 0.00000 212 5.1343 0.00000 213 5.1877 0.00000 214 5.2031 0.00000 215 5.3322 0.00000 216 5.4043 0.00000 217 5.5137 0.00000 218 5.5223 0.00000 219 5.6002 0.00000 220 5.6263 0.00000 221 5.6817 0.00000 222 5.7730 0.00000 223 5.7998 0.00000 224 5.8626 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3310 2.00000 2 -28.3250 2.00000 3 -26.4451 2.00000 4 -26.4287 2.00000 5 -26.2373 2.00000 6 -26.2246 2.00000 7 -25.6383 2.00000 8 -25.6364 2.00000 9 -25.1098 2.00000 10 -25.0632 2.00000 11 -24.9776 2.00000 12 -24.9690 2.00000 13 -24.8516 2.00000 14 -24.8461 2.00000 15 -24.7521 2.00000 16 -24.7478 2.00000 17 -24.2365 2.00000 18 -24.2230 2.00000 19 -24.1501 2.00000 20 -24.0960 2.00000 21 -24.0513 2.00000 22 -23.9923 2.00000 23 -23.5638 2.00000 24 -23.5355 2.00000 25 -23.3980 2.00000 26 -23.3816 2.00000 27 -22.9435 2.00000 28 -22.9375 2.00000 29 -22.3125 2.00000 30 -22.3089 2.00000 31 -21.6642 2.00000 32 -21.6300 2.00000 33 -21.4005 2.00000 34 -21.3671 2.00000 35 -20.7941 2.00000 36 -20.7421 2.00000 37 -20.5984 2.00000 38 -20.5939 2.00000 39 -20.4132 2.00000 40 -20.4083 2.00000 41 -14.6625 2.00000 42 -14.5526 2.00000 43 -14.2006 2.00000 44 -14.1764 2.00000 45 -14.0766 2.00000 46 -14.0664 2.00000 47 -13.4858 2.00000 48 -13.4787 2.00000 49 -13.2867 2.00000 50 -13.2239 2.00000 51 -13.1821 2.00000 52 -13.0306 2.00000 53 -12.8105 2.00000 54 -12.5557 2.00000 55 -12.1430 2.00000 56 -12.1234 2.00000 57 -11.7343 2.00000 58 -11.7267 2.00000 59 -11.5863 2.00000 60 -11.5722 2.00000 61 -11.5072 2.00000 62 -11.4634 2.00000 63 -11.2257 2.00000 64 -11.1861 2.00000 65 -11.0786 2.00000 66 -11.0646 2.00000 67 -11.0027 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22.74912 0.015797 0.173719 -0.183021 1.88023 9.80370 20.08011 -0.012391 0.012142 0.046196 1.88462 8.01033 22.44698 0.175040 0.094342 0.039699 5.48547 4.85341 20.08011 -0.012391 0.012142 0.046196 5.48985 3.06003 22.44698 0.175040 0.094342 0.039699 0.92763 4.93898 19.99837 -0.137412 -0.065408 0.054078 0.98802 2.92969 22.47602 0.051192 0.016859 0.006261 4.53287 -0.01131 19.99837 -0.137412 -0.065408 0.054078 4.59326 7.87999 22.47602 0.051192 0.016859 0.006261 1.53590 6.14936 20.86793 -0.027020 -0.013862 -0.058620 1.53530 1.78800 21.53739 0.086815 -0.091152 -0.051900 5.14113 1.19906 20.86793 -0.027020 -0.013862 -0.058620 5.14053 6.73830 21.53739 0.086815 -0.091152 -0.051900 2.39003 5.20208 23.57499 -0.062060 -0.044366 0.055637 2.36132 2.67526 19.00082 0.098971 -0.008368 0.042254 5.99526 0.25178 23.57499 -0.062060 -0.044366 0.055637 5.96655 7.62555 19.00082 0.098971 -0.008368 0.042254 0.35143 0.21397 23.60267 0.062869 -0.009427 0.035641 0.37926 7.70285 18.94544 0.098114 -0.000539 -0.090589 3.95666 5.16426 23.60267 0.062869 -0.009427 0.035641 3.98450 2.75256 18.94544 0.098114 -0.000539 -0.090589 ----------------------------------------------------------------------------------- total drift: 0.000263 0.002522 0.002521 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.6607219717 eV energy without entropy= -500.5924698658 energy(sigma->0) = -500.62659592 d Force = 0.1434501E-01[-0.189E-04, 0.287E-01] d Energy = 0.1427057E-01 0.744E-04 d Force = 0.3832491E+02[ 0.384E+02, 0.382E+02] d Ewald = 0.3832449E+02 0.423E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.9233219E-02 (-0.2334124E+00) number of electron 319.9999987 magnetization augmentation part 24.2853318 magnetization free energy = -0.495731760349E+03 energy without entropy= -0.495663462767E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4603347E-02 (-0.4850514E-02) number of electron 319.9999987 magnetization augmentation part 24.2666783 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7396 0.7396 free energy = -0.495736363696E+03 energy without entropy= -0.495667433949E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.2850494E-01 (-0.3390911E-02) number of electron 319.9999988 magnetization augmentation part 24.4245493 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5904 1.1221 0.0586 free energy = -0.495764868632E+03 energy without entropy= -0.495726258503E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.2944595E-01 (-0.3051758E-03) number of electron 319.9999987 magnetization augmentation part 24.2792448 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8896 1.5715 1.0403 0.0571 free energy = -0.495735422682E+03 energy without entropy= -0.495666949849E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.3390529E-02 (-0.8352942E-03) number of electron 319.9999987 magnetization augmentation part 24.2809886 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6981 1.6380 1.0475 0.0570 0.0498 free energy = -0.495738813211E+03 energy without entropy= -0.495672783726E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.3084300E-02 (-0.7979525E-03) number of electron 319.9999987 magnetization augmentation part 24.2838814 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7506 1.8881 0.9698 0.7909 0.0570 0.0474 free energy = -0.495735728911E+03 energy without entropy= -0.495667430955E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1636074E-04 (-0.2788212E-04) number of electron 319.9999987 magnetization augmentation part 24.2821057 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7916 2.2143 1.0430 1.0430 0.3450 0.0569 0.0474 free energy = -0.495735745272E+03 energy without entropy= -0.495667444478E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.4956917E-05 (-0.9141619E-05) number of electron 319.9999987 magnetization augmentation part 24.2821057 magnetization free energy = -0.495735740315E+03 energy without entropy= -0.495667278937E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5545 2 -41.5544 3 -44.7329 4 -44.7329 5 -99.9726 6 -96.3455 7 -99.9726 8 -96.3457 9 -79.7002 10 -76.1545 11 -79.7002 12 -76.1548 13 -79.7242 14 -76.0088 15 -79.7242 16 -76.0083 17 -79.4145 18 -76.5190 19 -79.4145 20 -76.5193 21 -79.6028 22 -76.3784 23 -79.6028 24 -76.3781 25 -78.8129 26 -76.9762 27 -78.8129 28 -76.9761 29 -78.8552 30 -76.6563 31 -78.8552 32 -76.6563 33 -78.3162 34 -77.6871 35 -78.3161 36 -77.6872 37 -80.4616 38 -81.8536 39 -80.4616 40 -81.8536 41 -80.3400 42 -81.0365 43 -80.3400 44 -81.0365 45 -81.6455 46 -80.0977 47 -81.6455 48 -80.0977 49 -42.6406 50 -40.2571 51 -42.6406 52 -40.2570 53 -42.3985 54 -40.3747 55 -42.3985 56 -40.3746 57 -42.3445 58 -40.0544 59 -42.3445 60 -40.0545 61 -42.6648 62 -40.1501 63 -42.6648 64 -40.1502 65 -42.2916 66 -40.9157 67 -42.2915 68 -40.9158 69 -41.5517 70 -41.6353 71 -41.5517 72 -41.6354 73 -43.5698 74 -45.2854 75 -43.5698 76 -45.2854 77 -43.3676 78 -45.2938 79 -43.3676 80 -45.2938 81 -43.3426 82 -44.8101 83 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0.00000 188 3.6033 0.00000 189 3.6212 0.00000 190 3.6383 0.00000 191 3.7989 0.00000 192 3.8121 0.00000 193 3.8189 0.00000 194 3.9578 0.00000 195 3.9767 0.00000 196 4.0215 0.00000 197 4.0785 0.00000 198 4.1184 0.00000 199 4.3245 0.00000 200 4.3447 0.00000 201 4.4003 0.00000 202 4.4578 0.00000 203 4.5085 0.00000 204 4.5707 0.00000 205 4.6280 0.00000 206 4.6960 0.00000 207 4.8489 0.00000 208 4.9012 0.00000 209 5.0185 0.00000 210 5.1140 0.00000 211 5.1226 0.00000 212 5.1398 0.00000 213 5.1908 0.00000 214 5.1947 0.00000 215 5.3363 0.00000 216 5.4033 0.00000 217 5.5137 0.00000 218 5.5300 0.00000 219 5.6036 0.00000 220 5.6218 0.00000 221 5.6872 0.00000 222 5.7741 0.00000 223 5.8004 0.00000 224 5.8579 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.3484 2.00000 2 -28.3425 2.00000 3 -26.4529 2.00000 4 -26.4381 2.00000 5 -26.2194 2.00000 6 -26.2085 2.00000 7 -25.6365 2.00000 8 -25.6344 2.00000 9 -25.1157 2.00000 10 -25.0671 2.00000 11 -24.9735 2.00000 12 -24.9648 2.00000 13 -24.8494 2.00000 14 -24.8439 2.00000 15 -24.7534 2.00000 16 -24.7479 2.00000 17 -24.2264 2.00000 18 -24.2152 2.00000 19 -24.1615 2.00000 20 -24.1198 2.00000 21 -24.0606 2.00000 22 -24.0163 2.00000 23 -23.5685 2.00000 24 -23.5395 2.00000 25 -23.4020 2.00000 26 -23.3855 2.00000 27 -22.9509 2.00000 28 -22.9449 2.00000 29 -22.3160 2.00000 30 -22.3124 2.00000 31 -21.6653 2.00000 32 -21.6312 2.00000 33 -21.4014 2.00000 34 -21.3680 2.00000 35 -20.7927 2.00000 36 -20.7408 2.00000 37 -20.5962 2.00000 38 -20.5918 2.00000 39 -20.4101 2.00000 40 -20.4052 2.00000 41 -14.6605 2.00000 42 -14.5478 2.00000 43 -14.2097 2.00000 44 -14.1887 2.00000 45 -14.0779 2.00000 46 -14.0713 2.00000 47 -13.4894 2.00000 48 -13.4850 2.00000 49 -13.2800 2.00000 50 -13.2035 2.00000 51 -13.1725 2.00000 52 -13.0173 2.00000 53 -12.7971 2.00000 54 -12.5455 2.00000 55 -12.1431 2.00000 56 -12.1215 2.00000 57 -11.7354 2.00000 58 -11.7277 2.00000 59 -11.5859 2.00000 60 -11.5692 2.00000 61 -11.5082 2.00000 62 -11.4636 2.00000 63 -11.2238 2.00000 64 -11.1883 2.00000 65 -11.0779 2.00000 66 -11.0640 2.00000 67 -10.9959 2.00000 68 -10.9352 2.00000 69 -10.9002 2.00000 70 -10.8018 2.00000 71 -10.5065 2.00000 72 -10.5008 2.00000 73 -10.4395 2.00000 74 -10.4365 2.00000 75 -10.2594 2.00000 76 -10.1914 2.00000 77 -10.1829 2.00000 78 -10.1160 2.00000 79 -9.8408 2.00000 80 -9.8163 2.00000 81 -9.7165 2.00000 82 -9.6457 2.00000 83 -9.5215 2.00000 84 -9.4860 2.00000 85 -9.2965 2.00000 86 -9.1407 2.00000 87 -9.0677 2.00000 88 -9.0475 2.00000 89 -8.9025 2.00000 90 -8.8767 2.00000 91 -8.6370 2.00000 92 -8.4768 2.00000 93 -8.3936 2.00000 94 -8.3769 2.00000 95 -8.2665 2.00000 96 -8.1813 2.00000 97 -8.1321 2.00000 98 -8.1307 2.00000 99 -8.0914 2.00000 100 -8.0343 2.00000 101 -8.0267 2.00000 102 -8.0217 2.00000 103 -7.9702 2.00000 104 -7.8874 2.00000 105 -7.8488 2.00000 106 -7.8180 2.00000 107 -7.6971 2.00000 108 -7.6951 2.00000 109 -7.6733 2.00000 110 -7.5717 2.00000 111 -7.5206 2.00000 112 -7.5042 2.00000 113 -7.4478 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0.040890 -0.022237 4.27051 2.12655 22.74786 -0.055842 0.055670 -0.034816 1.87991 9.80636 20.08111 -0.013205 -0.004788 0.043201 1.88714 8.01042 22.44770 0.088300 0.051114 0.003460 5.48514 4.85606 20.08111 -0.013205 -0.004788 0.043201 5.49238 3.06013 22.44770 0.088300 0.051114 0.003460 0.92321 4.93924 20.00050 -0.042632 -0.074174 0.103661 0.99075 2.92933 22.47547 0.056323 -0.001856 -0.005368 4.52844 -0.01106 20.00050 -0.042632 -0.074174 0.103661 4.59598 7.87963 22.47547 0.056323 -0.001856 -0.005368 1.53354 6.14884 20.86233 0.001057 0.007836 -0.030375 1.53897 1.78633 21.53439 0.070800 -0.075785 -0.035239 5.13878 1.19855 20.86233 0.001057 0.007836 -0.030375 5.14420 6.73663 21.53439 0.070800 -0.075785 -0.035239 2.38824 5.19929 23.57654 -0.013022 -0.044682 0.042122 2.36451 2.67357 18.99898 0.009386 -0.002551 0.037284 5.99347 0.24899 23.57654 -0.013022 -0.044682 0.042122 5.96975 7.62386 18.99898 0.009386 -0.002551 0.037284 0.35364 0.21317 23.60305 0.016823 -0.008720 0.023707 0.37768 7.70214 18.94252 0.029461 0.013232 0.020381 3.95887 5.16347 23.60305 0.016823 -0.008720 0.023707 3.98291 2.75184 18.94252 0.029461 0.013232 0.020381 ----------------------------------------------------------------------------------- total drift: 0.004997 0.007298 -0.001017 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.6727947579 eV energy without entropy= -500.6043333799 energy(sigma->0) = -500.63856407 d Force = 0.1203767E-01[ 0.704E-02, 0.170E-01] d Energy = 0.1207279E-01-0.351E-04 d Force = 0.1526836E+02[ 0.153E+02, 0.153E+02] d Ewald = 0.1526836E+02 0.689E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012073 1 .order -0.012038 -0.017039 -0.007036 (g-gl).g = 0.655E-01 g.g = 0.654E-01 gl.gl = 0.552E-01 g(Force) = 0.654E-01 g(Stress)= 0.000E+00 ortho =-0.253E-04 gamma = 1.18659 trial = 0.26064 opt step = 0.44399 (harmonic = 0.44399) maximal distance =0.01212451 next E = -500.675235 (d E = -0.01451) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1228001E-02 (-0.1155214E+00) number of electron 319.9999992 magnetization augmentation part 24.2877555 magnetization free energy = -0.495736973273E+03 energy without entropy= -0.495668724047E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3241966E-02 (-0.2512856E-02) number of electron 319.9999992 magnetization augmentation part 24.2561013 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2948 0.2948 free energy = -0.495740215238E+03 energy without entropy= -0.495671210109E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.5883533E-02 (-0.2833476E-02) number of electron 319.9999992 magnetization augmentation part 24.3617972 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5764 1.1017 0.0510 free energy = -0.495746098771E+03 energy without entropy= -0.495688280958E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.7098691E-02 (-0.8825406E-04) number of electron 319.9999992 magnetization augmentation part 24.2818311 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9083 1.5985 1.0760 0.0505 free energy = -0.495739000081E+03 energy without entropy= -0.495670492491E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.2046448E-03 (-0.9221180E-04) number of electron 319.9999992 magnetization augmentation part 24.2875078 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7033 1.6215 1.0739 0.0505 0.0672 free energy = -0.495739204726E+03 energy without entropy= -0.495671176805E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1334030E-03 (-0.1738856E-03) number of electron 319.9999992 magnetization augmentation part 24.2872714 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8221 2.1029 0.9554 0.9554 0.0505 0.0463 free energy = -0.495739071323E+03 energy without entropy= -0.495670913997E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1669708E-04 (-0.2699767E-04) number of electron 319.9999992 magnetization augmentation part 24.2831387 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8107 2.3517 1.0288 1.0288 0.3581 0.0505 0.0463 free energy = -0.495739054625E+03 energy without entropy= -0.495670547786E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.7634855E-05 (-0.4084958E-05) number of electron 319.9999992 magnetization augmentation part 24.2831387 magnetization free energy = -0.495739046991E+03 energy without entropy= -0.495670656246E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5572 2 -41.5572 3 -44.7287 4 -44.7287 5 -99.9711 6 -96.3453 7 -99.9711 8 -96.3451 9 -79.6976 10 -76.1541 11 -79.6976 12 -76.1541 13 -79.7427 14 -76.0072 15 -79.7427 16 -76.0073 17 -79.4073 18 -76.5202 19 -79.4073 20 -76.5201 21 -79.5940 22 -76.3765 23 -79.5940 24 -76.3766 25 -78.8184 26 -76.9777 27 -78.8184 28 -76.9777 29 -78.8565 30 -76.6574 31 -78.8565 32 -76.6574 33 -78.3222 34 -77.6900 35 -78.3222 36 -77.6900 37 -80.4600 38 -81.8534 39 -80.4600 40 -81.8534 41 -80.3354 42 -81.0377 43 -80.3354 44 -81.0377 45 -81.6391 46 -80.0996 47 -81.6391 48 -80.0996 49 -42.6473 50 -40.2580 51 -42.6473 52 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20.85839 0.021146 0.022165 -0.011615 5.14678 6.73545 21.53229 0.059623 -0.064753 -0.023880 2.38698 5.19732 23.57763 0.026174 -0.045468 0.030296 2.36676 2.67238 18.99769 -0.053076 0.001430 0.033520 5.99222 0.24703 23.57763 0.026174 -0.045468 0.030296 5.97199 7.62267 18.99769 -0.053076 0.001430 0.033520 0.35519 0.21261 23.60333 -0.018552 -0.007923 0.013607 0.37656 7.70163 18.94047 -0.016565 0.023383 0.097606 3.96043 5.16291 23.60333 -0.018552 -0.007923 0.013607 3.98180 2.75134 18.94047 -0.016565 0.023383 0.097606 ----------------------------------------------------------------------------------- total drift: -0.002178 0.004723 -0.001309 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.6753066692 eV energy without entropy= -500.6069159250 energy(sigma->0) = -500.64111130 d Force = 0.2479319E-02[ 0.887E-05, 0.495E-02] d Energy = 0.2511911E-02-0.326E-04 d Force = 0.1075368E+02[ 0.108E+02, 0.107E+02] d Ewald = 0.1075368E+02-0.413E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4176260E-02 (-0.5106979E-01) number of electron 319.9999995 magnetization augmentation part 24.2870048 magnetization free energy = -0.495743230886E+03 energy without entropy= -0.495674925326E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.8426859E-03 (-0.1069761E-02) number of electron 319.9999995 magnetization augmentation part 24.2845045 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8024 0.8024 free energy = -0.495744073572E+03 energy without entropy= -0.495675713013E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.6587000E-03 (-0.1136945E-03) number of electron 319.9999995 magnetization augmentation part 24.3079455 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4774 0.8191 0.1356 free energy = -0.495744732272E+03 energy without entropy= -0.495678325959E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.4548372E-05 (-0.7137892E-03) number of electron 319.9999995 magnetization augmentation part 24.2659566 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9891 1.9526 0.9659 0.0487 free energy = -0.495744727723E+03 energy without entropy= -0.495675955878E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.1596418E-02 (-0.1431278E-02) number of electron 319.9999995 magnetization augmentation part 24.2624811 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7735 2.0384 0.9623 0.0496 0.0437 free energy = -0.495746324142E+03 energy without entropy= -0.495678664897E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2359893E-02 (-0.5590857E-03) number of electron 319.9999995 magnetization augmentation part 24.2865876 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7551 2.2276 0.9216 0.5313 0.0499 0.0450 free energy = -0.495743964249E+03 energy without entropy= -0.495675675296E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.1152314E-04 (-0.1213365E-04) number of electron 319.9999995 magnetization augmentation part 24.2858058 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7769 2.4467 0.8920 0.8920 0.3360 0.0498 0.0449 free energy = -0.495743975772E+03 energy without entropy= -0.495675690612E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2323166E-05 (-0.3728027E-05) number of electron 319.9999995 magnetization augmentation part 24.2858058 magnetization free energy = -0.495743973449E+03 energy without entropy= -0.495675641863E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5609 2 -41.5609 3 -44.7203 4 -44.7203 5 -99.9670 6 -96.3449 7 -99.9670 8 -96.3449 9 -79.7046 10 -76.1532 11 -79.7046 12 -76.1535 13 -79.7339 14 -76.0053 15 -79.7339 16 -76.0044 17 -79.4092 18 -76.5208 19 -79.4092 20 -76.5209 21 -79.5901 22 -76.3773 23 -79.5901 24 -76.3770 25 -78.8245 26 -76.9800 27 -78.8245 28 -76.9800 29 -78.8612 30 -76.6593 31 -78.8612 32 -76.6592 33 -78.3273 34 -77.6949 35 -78.3272 36 -77.6950 37 -80.4554 38 -81.8459 39 -80.4554 40 -81.8459 41 -80.3340 42 -81.0363 43 -80.3340 44 -81.0363 45 -81.6333 46 -80.1038 47 -81.6333 48 -80.1038 49 -42.6542 50 -40.2595 51 -42.6542 52 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0.448E+01 -.506E-05 0.246E-03 -.625E-02 ----------------------------------------------------------------------------------------------- 0.615E+02 -.264E+02 -.120E+03 0.156E-12 -.239E-12 0.155E-11 -.615E+02 0.265E+02 0.122E+03 -.400E-02 -.143E-01 -.148E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 15.29500 -0.077732 -0.024384 -1.334301 3.60523 4.95029 15.29500 -0.077732 -0.024384 -1.334301 6.77220 8.93766 21.15875 -0.028872 0.033016 -0.035229 3.16697 3.98736 21.15875 -0.028872 0.033016 -0.035229 3.21901 8.14354 18.34811 -0.037516 -0.044748 0.014556 3.99071 1.77351 12.34881 -0.463049 0.329126 -1.668041 6.82425 3.19324 18.34811 -0.037516 -0.044748 0.014556 0.38547 6.72381 12.34881 -0.463049 0.329126 -1.668041 0.68118 2.19199 18.68341 0.078689 -0.002254 -0.072999 6.53042 7.73288 12.04996 0.466481 -0.285678 0.311120 4.28642 7.14229 18.68341 0.078689 -0.002254 -0.072999 2.92519 2.78258 12.04996 0.466481 -0.285678 0.311120 3.18325 9.17230 19.44259 -0.032123 0.011584 0.045269 4.03060 0.75340 11.27865 0.006804 0.418134 0.507001 6.78849 4.22200 19.44259 -0.032123 0.011584 0.045269 0.42537 5.70369 11.27865 0.006804 0.418134 0.507001 3.53839 8.77770 17.05414 -0.045988 -0.011464 0.057039 3.67347 1.12733 13.66933 -0.002301 -0.362906 1.360012 7.14363 3.82740 17.05414 -0.045988 -0.011464 0.057039 0.06823 6.07763 13.66933 -0.002301 -0.362906 1.360012 1.90345 7.45525 18.28657 0.013643 -0.046878 -0.037769 5.31508 2.45511 12.46706 0.076154 0.071717 0.443074 5.50869 2.50496 18.28657 0.013643 -0.046878 -0.037769 1.70985 7.40541 12.46706 0.076154 0.071717 0.443074 1.58847 0.70781 16.38946 0.062756 0.066555 0.542059 5.62200 9.19278 14.20054 0.060480 0.088131 0.692312 5.19370 5.65810 16.38946 0.062756 0.066555 0.542059 2.01677 4.24249 14.20054 0.060480 0.088131 0.692312 2.37590 5.00233 16.95806 -0.115488 0.097437 0.511751 4.83457 4.89826 13.63194 -0.109059 -0.019726 0.650251 5.98113 0.05203 16.95806 -0.115488 0.097437 0.511751 1.22934 9.84856 13.63194 -0.109059 -0.019726 0.650251 0.40072 7.92713 15.79183 0.244007 0.176966 0.996504 6.80975 1.97346 14.79817 0.094450 0.063359 0.920804 4.00595 2.97683 15.79183 0.244007 0.176966 0.996504 3.20452 6.92376 14.79817 0.094450 0.063359 0.920804 1.05756 0.32962 20.50210 -0.035259 0.053651 0.056455 1.07153 7.63655 22.04446 0.019232 0.088111 0.002721 4.66279 5.27992 20.50210 -0.035259 0.053651 0.056455 4.67677 2.68625 22.04446 0.019232 0.088111 0.002721 1.69684 5.22840 20.57079 -0.016587 0.019202 -0.005773 1.81572 2.58149 22.06625 0.045469 -0.004867 -0.055915 5.30208 0.27810 20.57079 -0.016587 0.019202 -0.005773 5.42095 7.53178 22.06625 0.045469 -0.004867 -0.055915 3.18332 5.14212 23.00584 -0.003567 -0.012199 -0.012526 3.18690 2.78079 19.53986 0.025271 0.026551 -0.019250 6.78856 0.19183 23.00584 -0.003567 -0.012199 -0.012526 6.79213 7.73108 19.53986 0.025271 0.026551 -0.019250 1.35905 1.22616 17.19492 0.167489 -0.156589 -0.228992 5.85142 8.67443 13.39508 0.021878 -0.247672 -0.488220 4.96429 6.17645 17.19492 0.167489 -0.156589 -0.228992 2.24618 3.72414 13.39508 0.021878 -0.247672 -0.488220 2.33469 0.09726 16.61138 -0.174914 0.197214 -0.095697 4.87578 9.80333 13.97862 -0.114321 0.128979 -0.237995 5.93992 5.04756 16.61138 -0.174914 0.197214 -0.095697 1.27055 4.85303 13.97862 -0.114321 0.128979 -0.237995 1.51617 4.51888 16.87672 0.168843 0.091913 -0.120977 5.69430 5.38171 13.71328 0.118278 0.122076 -0.272804 5.12141 9.46917 16.87672 0.168843 0.091913 -0.120977 2.08906 0.43142 13.71328 0.118278 0.122076 -0.272804 2.18513 5.81929 17.47167 -0.017341 -0.136669 -0.157572 5.02534 4.08130 13.11833 0.008088 -0.126612 -0.280249 5.79037 0.86900 17.47167 -0.017341 -0.136669 -0.157572 1.42010 9.03159 13.11833 0.008088 -0.126612 -0.280249 0.98930 7.66266 16.53308 -0.217277 0.023083 -0.515666 6.22117 2.23793 14.05692 -0.128203 0.056618 -0.595767 4.59454 2.71236 16.53308 -0.217277 0.023083 -0.515666 2.61593 7.18823 14.05692 -0.128203 0.056618 -0.595767 0.26598 7.16896 15.18459 -0.032454 -0.379852 -0.649259 6.94449 2.73163 15.40541 -0.023767 -0.183977 -0.514727 3.87121 2.21866 15.18459 -0.032454 -0.379852 -0.649259 3.33926 7.68193 15.40541 -0.023767 -0.183977 -0.514727 0.73612 0.96833 19.79387 -0.044411 0.015846 0.004685 0.66109 7.08324 22.74754 -0.068192 0.018613 0.015027 4.34135 5.91863 19.79387 -0.044411 0.015846 0.004685 4.26633 2.13295 22.74754 -0.068192 0.018613 0.015027 1.87937 9.80890 20.08274 -0.031833 -0.015402 0.050689 1.89012 8.01080 22.44810 0.014953 0.015181 -0.024027 5.48460 4.85861 20.08274 -0.031833 -0.015402 0.050689 5.49536 3.06050 22.44810 0.014953 0.015181 -0.024027 0.91891 4.93834 20.00471 0.015395 -0.090859 0.124846 0.99452 2.92871 22.47467 0.059981 -0.022138 -0.017848 4.52415 -0.01195 20.00471 0.015395 -0.090859 0.124846 4.59975 7.87901 22.47467 0.059981 -0.022138 -0.017848 1.53138 6.14862 20.85630 0.027892 0.024427 -0.005897 1.54367 1.78365 21.53091 0.058554 -0.038770 -0.004115 5.13662 1.19833 20.85630 0.027892 0.024427 -0.005897 5.14890 6.73395 21.53091 0.058554 -0.038770 -0.004115 2.38674 5.19571 23.57860 0.052213 -0.046362 0.009785 2.36710 2.67182 18.99753 -0.041887 0.007416 0.050594 5.99198 0.24541 23.57860 0.052213 -0.046362 0.009785 5.97233 7.62211 18.99753 -0.041887 0.007416 0.050594 0.35568 0.21223 23.60365 -0.046340 -0.009342 -0.009701 0.37578 7.70172 18.94086 0.001481 0.024441 0.094761 3.96092 5.16252 23.60365 -0.046340 -0.009342 -0.009701 3.98101 2.75143 18.94086 0.001481 0.024441 0.094761 ----------------------------------------------------------------------------------- total drift: -0.000427 0.001306 0.000546 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.6801553089 eV energy without entropy= -500.6118237228 energy(sigma->0) = -500.64598952 d Force = 0.4833407E-02[ 0.383E-02, 0.583E-02] d Energy = 0.4848640E-02-0.152E-04 d Force = 0.1016094E+01[ 0.101E+01, 0.102E+01] d Ewald = 0.1016096E+01-0.224E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004849 1 .order -0.004833 -0.005833 -0.003834 (g-gl).g = 0.197E-01 g.g = 0.196E-01 gl.gl = 0.654E-01 g(Force) = 0.196E-01 g(Stress)= 0.000E+00 ortho = 0.484E-04 gamma = 0.30190 trial = 0.29731 opt step = 0.86781 (harmonic = 0.86781) maximal distance =0.01142608 next E = -500.683819 (d E = -0.00851) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1153300E-02 (-0.1881732E+00) number of electron 320.0000000 magnetization augmentation part 24.2889101 magnetization free energy = -0.495745129072E+03 energy without entropy= -0.495676857326E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3141079E-02 (-0.3902259E-02) number of electron 320.0000000 magnetization augmentation part 24.2957697 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7773 0.7773 free energy = -0.495748270152E+03 energy without entropy= -0.495680599366E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1258644E-01 (-0.4865088E-03) number of electron 320.0000000 magnetization augmentation part 24.2032023 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4682 0.8520 0.0843 free energy = -0.495760856591E+03 energy without entropy= -0.495697205154E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1224962E-01 (-0.2335549E-02) number of electron 320.0000000 magnetization augmentation part 24.3061416 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5866 0.8504 0.8504 0.0590 free energy = -0.495748606967E+03 energy without entropy= -0.495682110360E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) :-0.1989150E-01 (-0.1380924E-01) number of electron 320.0000000 magnetization augmentation part 24.3143405 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7896 2.0704 0.9594 0.0553 0.0731 free energy = -0.495768498472E+03 energy without entropy= -0.495713410049E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.2066057E-01 (-0.2406502E-02) number of electron 320.0000000 magnetization augmentation part 24.2866723 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8014 2.2565 0.9246 0.6963 0.0559 0.0735 free energy = -0.495747837901E+03 energy without entropy= -0.495679661106E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.8496088E-05 (-0.8324835E-04) number of electron 320.0000000 magnetization augmentation part 24.2880279 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7734 2.3858 0.8661 0.8661 0.3930 0.0559 0.0735 free energy = -0.495747829405E+03 energy without entropy= -0.495679495491E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.4812206E-05 (-0.9943154E-05) number of electron 320.0000000 magnetization augmentation part 24.2880279 magnetization free energy = -0.495747824592E+03 energy without entropy= -0.495679714913E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5680 2 -41.5681 3 -44.7044 4 -44.7044 5 -99.9592 6 -96.3444 7 -99.9592 8 -96.3443 9 -79.7179 10 -76.1531 11 -79.7179 12 -76.1514 13 -79.7175 14 -76.0013 15 -79.7175 16 -76.0033 17 -79.4136 18 -76.5232 19 -79.4136 20 -76.5224 21 -79.5829 22 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0.43142 13.71328 0.119180 0.122644 -0.273677 2.18513 5.81929 17.47167 -0.018254 -0.134598 -0.153302 5.02534 4.08130 13.11833 0.008052 -0.128310 -0.281438 5.79037 0.86900 17.47167 -0.018254 -0.134598 -0.153302 1.42010 9.03159 13.11833 0.008052 -0.128310 -0.281438 0.98930 7.66266 16.53308 -0.217191 0.022861 -0.516432 6.22117 2.23793 14.05692 -0.130246 0.057923 -0.599060 4.59454 2.71236 16.53308 -0.217191 0.022861 -0.516432 2.61593 7.18823 14.05692 -0.130246 0.057923 -0.599060 0.26598 7.16896 15.18459 -0.032425 -0.382087 -0.652050 6.94449 2.73163 15.40541 -0.024700 -0.185813 -0.517426 3.87121 2.21866 15.18459 -0.032425 -0.382087 -0.652050 3.33926 7.68193 15.40541 -0.024700 -0.185813 -0.517426 0.73625 0.97166 19.79205 -0.024780 -0.049764 0.081861 0.65646 7.08678 22.74863 0.007803 0.103738 -0.088294 4.34148 5.92195 19.79205 -0.024780 -0.049764 0.081861 4.26170 2.13649 22.74863 0.007803 0.103738 -0.088294 1.87877 9.81021 20.08453 -0.065840 -0.013673 0.068866 1.89243 8.01138 22.44790 -0.002501 0.007093 -0.024163 5.48400 4.85991 20.08453 -0.065840 -0.013673 0.068866 5.49766 3.06109 22.44790 -0.002501 0.007093 -0.024163 0.91664 4.93629 20.00992 0.000114 -0.109883 0.100471 0.99807 2.92801 22.47388 0.053799 -0.032792 -0.022350 4.52187 -0.01401 20.00992 0.000114 -0.109883 0.100471 4.60331 7.87830 22.47388 0.053799 -0.032792 -0.022350 1.53041 6.14890 20.85228 0.041058 0.027864 0.004584 1.54774 1.78076 21.52827 0.056125 0.010713 0.033451 5.13565 1.19860 20.85228 0.041058 0.027864 0.004584 5.15297 6.73106 21.52827 0.056125 0.010713 0.033451 2.38628 5.19261 23.58046 0.102903 -0.047837 -0.029925 2.36775 2.67074 18.99724 -0.020445 0.019036 0.083613 5.99152 0.24232 23.58046 0.102903 -0.047837 -0.029925 5.97298 7.62104 18.99724 -0.020445 0.019036 0.083613 0.35663 0.21148 23.60428 -0.099656 -0.011940 -0.054246 0.37428 7.70190 18.94162 0.035837 0.026439 0.089684 3.96187 5.16178 23.60428 -0.099656 -0.011940 -0.054246 3.97951 2.75160 18.94162 0.035837 0.026439 0.089684 ----------------------------------------------------------------------------------- total drift: -0.003498 -0.003327 -0.002771 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.6838750180 eV energy without entropy= -500.6157653385 energy(sigma->0) = -500.64982018 d Force = 0.3652454E-02[-0.526E-04, 0.736E-02] d Energy = 0.3719709E-02-0.673E-04 d Force = 0.1939128E+01[ 0.193E+01, 0.195E+01] d Ewald = 0.1939145E+01-0.168E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3156411E-02 (-0.2737789E-01) number of electron 320.0000002 magnetization augmentation part 24.2942979 magnetization free energy = -0.495750985816E+03 energy without entropy= -0.495683063143E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4932232E-02 (-0.6209706E-03) number of electron 320.0000002 magnetization augmentation part 24.2331539 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0674 0.0674 free energy = -0.495755918048E+03 energy without entropy= -0.495688223355E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4449631E-02 (-0.7953310E-03) number of electron 320.0000002 magnetization augmentation part 24.2975989 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4459 0.8371 0.0547 free energy = -0.495751468417E+03 energy without entropy= -0.495683739737E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.1053914E-02 (-0.5862141E-03) number of electron 320.0000002 magnetization augmentation part 24.2925523 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3386 0.9089 0.0571 0.0497 free energy = -0.495752522331E+03 energy without entropy= -0.495685370915E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1102046E-02 (-0.4018932E-03) number of electron 320.0000002 magnetization augmentation part 24.2889054 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6716 1.6070 0.9773 0.0552 0.0468 free energy = -0.495751420285E+03 energy without entropy= -0.495683184493E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2284029E-05 (-0.1379472E-04) number of electron 320.0000002 magnetization augmentation part 24.2917262 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7164 2.0490 0.9758 0.4551 0.0552 0.0468 free energy = -0.495751418001E+03 energy without entropy= -0.495683338672E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.4667720E-05 (-0.8691408E-05) number of electron 320.0000002 magnetization augmentation part 24.2917262 magnetization free energy = -0.495751413333E+03 energy without entropy= -0.495683260638E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5687 2 -41.5686 3 -44.7027 4 -44.7027 5 -99.9628 6 -96.3430 7 -99.9628 8 -96.3430 9 -79.7172 10 -76.1488 11 -79.7172 12 -76.1490 13 -79.7250 14 -76.0003 15 -79.7250 16 -76.0000 17 -79.4083 18 -76.5209 19 -79.4083 20 -76.5211 21 -79.5899 22 -76.3765 23 -79.5899 24 -76.3763 25 -78.8354 26 -76.9843 27 -78.8354 28 -76.9842 29 -78.8710 30 -76.6622 31 -78.8710 32 -76.6623 33 -78.3386 34 -77.7050 35 -78.3386 36 -77.7050 37 -80.4469 38 -81.8297 39 -80.4469 40 -81.8297 41 -80.3354 42 -81.0353 43 -80.3354 44 -81.0353 45 -81.6225 46 -80.1152 47 -81.6225 48 -80.1152 49 -42.6671 50 -40.2619 51 -42.6671 52 -40.2619 53 -42.4161 54 -40.3810 55 -42.4161 56 -40.3810 57 -42.3612 58 -40.0596 59 -42.3612 60 -40.0596 61 -42.6748 62 -40.1539 63 -42.6747 64 -40.1540 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-.125E+03 0.298E-12 -.249E-13 0.151E-11 -.611E+02 0.257E+02 0.124E+03 -.687E-01 -.168E-01 0.934E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 15.29500 -0.078281 -0.024661 -1.338490 3.60523 4.95029 15.29500 -0.078281 -0.024661 -1.338490 6.77078 8.93714 21.15850 -0.012993 0.055857 -0.019820 3.16554 3.98685 21.15850 -0.012993 0.055857 -0.019820 3.21872 8.14212 18.35338 -0.067749 0.021558 0.083147 3.99071 1.77351 12.34881 -0.462919 0.329585 -1.686058 6.82395 3.19183 18.35338 -0.067749 0.021558 0.083147 0.38547 6.72381 12.34881 -0.462919 0.329585 -1.686058 0.68236 2.19518 18.68425 0.169745 -0.107324 -0.017439 6.53042 7.73288 12.04996 0.469888 -0.289079 0.316268 4.28760 7.14547 18.68425 0.169745 -0.107324 -0.017439 2.92519 2.78258 12.04996 0.469888 -0.289079 0.316268 3.18156 9.17048 19.44791 -0.039544 0.019244 0.084661 4.03060 0.75340 11.27865 0.005717 0.423823 0.516501 6.78679 4.22019 19.44791 -0.039544 0.019244 0.084661 0.42537 5.70369 11.27865 0.005717 0.423823 0.516501 3.53489 8.77702 17.06355 0.003112 0.079773 -0.124073 3.67347 1.12733 13.66933 -0.002240 -0.364315 1.367709 7.14013 3.82672 17.06355 0.003112 0.079773 -0.124073 0.06823 6.07763 13.66933 -0.002240 -0.364315 1.367709 1.90684 7.45252 18.29133 -0.095484 -0.104339 -0.025880 5.31508 2.45511 12.46706 0.075513 0.071528 0.449635 5.51207 2.50222 18.29133 -0.095484 -0.104339 -0.025880 1.70985 7.40541 12.46706 0.075513 0.071528 0.449635 1.58847 0.70781 16.38946 0.062632 0.068796 0.543227 5.62200 9.19278 14.20054 0.060458 0.088322 0.695950 5.19370 5.65810 16.38946 0.062632 0.068796 0.543227 2.01677 4.24249 14.20054 0.060458 0.088322 0.695950 2.37590 5.00233 16.95806 -0.125857 0.091270 0.505517 4.83457 4.89826 13.63194 -0.109739 -0.018985 0.653416 5.98113 0.05203 16.95806 -0.125857 0.091270 0.505517 1.22934 9.84856 13.63194 -0.109739 -0.018985 0.653416 0.40072 7.92713 15.79183 0.247171 0.178216 1.004705 6.80975 1.97346 14.79817 0.097108 0.067283 0.928530 4.00595 2.97683 15.79183 0.247171 0.178216 1.004705 3.20452 6.92376 14.79817 0.097108 0.067283 0.928530 1.05310 0.33065 20.50343 0.013495 0.112960 -0.043951 1.07168 7.64279 22.04508 -0.039140 0.000574 0.089650 4.65833 5.28095 20.50343 0.013495 0.112960 -0.043951 4.67692 2.69250 22.04508 -0.039140 0.000574 0.089650 1.69637 5.22734 20.57194 -0.016155 0.036602 0.011396 1.81983 2.58022 22.06295 0.044049 -0.042851 -0.074770 5.30160 0.27704 20.57194 -0.016155 0.036602 0.011396 5.42507 7.53052 22.06295 0.044049 -0.042851 -0.074770 3.18308 5.14285 23.00567 -0.006162 -0.006979 0.052508 3.18688 2.78362 19.54143 -0.029078 0.000048 -0.047005 6.78831 0.19256 23.00567 -0.006162 -0.006979 0.052508 6.79212 7.73391 19.54143 -0.029078 0.000048 -0.047005 1.35905 1.22616 17.19492 0.169639 -0.158436 -0.231699 5.85142 8.67443 13.39508 0.023235 -0.249425 -0.491041 4.96429 6.17645 17.19492 0.169639 -0.158436 -0.231699 2.24618 3.72414 13.39508 0.023235 -0.249425 -0.491041 2.33469 0.09726 16.61138 -0.176872 0.195570 -0.088833 4.87578 9.80333 13.97862 -0.115506 0.130378 -0.239152 5.93992 5.04756 16.61138 -0.176872 0.195570 -0.088833 1.27055 4.85303 13.97862 -0.115506 0.130378 -0.239152 1.51617 4.51888 16.87672 0.173367 0.094483 -0.116134 5.69430 5.38171 13.71328 0.118956 0.122641 -0.273860 5.12141 9.46917 16.87672 0.173367 0.094483 -0.116134 2.08906 0.43142 13.71328 0.118956 0.122641 -0.273860 2.18513 5.81929 17.47167 -0.018003 -0.136046 -0.153397 5.02534 4.08130 13.11833 0.008034 -0.128868 -0.281607 5.79037 0.86900 17.47167 -0.018003 -0.136046 -0.153397 1.42010 9.03159 13.11833 0.008034 -0.128868 -0.281607 0.98930 7.66266 16.53308 -0.217966 0.022855 -0.518385 6.22117 2.23793 14.05692 -0.130690 0.058259 -0.599774 4.59454 2.71236 16.53308 -0.217966 0.022855 -0.518385 2.61593 7.18823 14.05692 -0.130690 0.058259 -0.599774 0.26598 7.16896 15.18459 -0.032486 -0.382950 -0.652633 6.94449 2.73163 15.40541 -0.024886 -0.185830 -0.516915 3.87121 2.21866 15.18459 -0.032486 -0.382950 -0.652633 3.33926 7.68193 15.40541 -0.024886 -0.185830 -0.516915 0.73613 0.97256 19.79193 -0.027967 -0.043606 0.074277 0.65478 7.08882 22.74844 0.012443 0.101026 -0.080718 4.34136 5.92286 19.79193 -0.027967 -0.043606 0.074277 4.26002 2.13852 22.74844 0.012443 0.101026 -0.080718 1.87809 9.81060 20.08567 -0.075632 -0.009170 0.071102 1.89328 8.01165 22.44766 -0.003527 0.005057 -0.018101 5.48333 4.86030 20.08567 -0.075632 -0.009170 0.071102 5.49851 3.06136 22.44766 -0.003527 0.005057 -0.018101 0.91579 4.93477 20.01255 -0.009209 -0.110630 0.089112 0.99977 2.92752 22.47343 0.054390 -0.038318 -0.024823 4.52102 -0.01553 20.01255 -0.009209 -0.110630 0.089112 4.60500 7.87782 22.47343 0.054390 -0.038318 -0.024823 1.53033 6.14919 20.85081 0.040284 0.033814 0.008071 1.54964 1.77976 21.52751 0.047413 0.006410 0.030267 5.13556 1.19889 20.85081 0.040284 0.033814 0.008071 5.15487 6.73005 21.52751 0.047413 0.006410 0.030267 2.38681 5.19113 23.58095 0.085198 -0.045706 -0.019098 2.36785 2.67047 18.99770 -0.032012 0.018790 0.075070 5.99205 0.24083 23.58095 0.085198 -0.045706 -0.019098 5.97309 7.62076 18.99770 -0.032012 0.018790 0.075070 0.35631 0.21112 23.60415 -0.081780 -0.011830 -0.042471 0.37396 7.70214 18.94251 0.050031 0.024623 0.075410 3.96154 5.16142 23.60415 -0.081780 -0.011830 -0.042471 3.97919 2.75185 18.94251 0.050031 0.024623 0.075410 ----------------------------------------------------------------------------------- total drift: 0.003191 -0.002480 -0.001568 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.6878131796 eV energy without entropy= -500.6196604848 energy(sigma->0) = -500.65373683 d Force = 0.3933755E-02[ 0.372E-02, 0.414E-02] d Energy = 0.3938162E-02-0.441E-05 d Force = 0.2870476E+01[ 0.287E+01, 0.287E+01] d Ewald = 0.2870475E+01 0.772E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003938 1 .order -0.003934 -0.004145 -0.003723 (g-gl).g = 0.295E-01 g.g = 0.294E-01 gl.gl = 0.196E-01 g(Force) = 0.294E-01 g(Stress)= 0.000E+00 ortho =-0.923E-04 gamma = 1.50580 trial = 0.14157 opt step = 0.56628 (harmonic = 1.39189) maximal distance =0.01052361 next E = -500.704249 (d E = -0.02037) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4563882E-02 (-0.2461040E+00) number of electron 320.0000007 magnetization augmentation part 24.3072761 magnetization free energy = -0.495755981883E+03 energy without entropy= -0.495688663245E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.3850654E-01 (-0.5298288E-02) number of electron 320.0000007 magnetization augmentation part 24.1894172 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1209 0.1209 free energy = -0.495794488424E+03 energy without entropy= -0.495735449820E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3430844E-01 (-0.4459842E-02) number of electron 320.0000007 magnetization augmentation part 24.3160716 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5041 0.9165 0.0917 free energy = -0.495760179986E+03 energy without entropy= -0.495693548151E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1330904E-02 (-0.6792750E-03) number of electron 320.0000007 magnetization augmentation part 24.2744117 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3683 0.9301 0.1011 0.0737 free energy = -0.495761510890E+03 energy without entropy= -0.495693657698E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.9812497E-03 (-0.1498394E-02) number of electron 320.0000007 magnetization augmentation part 24.2771167 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6998 1.6598 1.0046 0.0901 0.0448 free energy = -0.495760529640E+03 energy without entropy= -0.495692041954E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2771630E-02 (-0.4587620E-03) number of electron 320.0000007 magnetization augmentation part 24.3509410 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7378 2.1092 0.9406 0.5050 0.0893 0.0448 free energy = -0.495763301270E+03 energy without entropy= -0.495702058474E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.3634343E-02 (-0.3070984E-04) number of electron 320.0000007 magnetization augmentation part 24.2866209 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8168 2.3639 0.9622 0.9622 0.4783 0.0893 0.0448 free energy = -0.495759666927E+03 energy without entropy= -0.495691143838E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1111530E-04 (-0.4405959E-04) number of electron 320.0000007 magnetization augmentation part 24.2990832 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7719 2.3955 0.9952 0.9952 0.5100 0.3731 0.0893 0.0448 free energy = -0.495759655812E+03 energy without entropy= -0.495691805197E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1867397E-04 (-0.2248593E-05) number of electron 320.0000007 magnetization augmentation part 24.2968493 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8304 2.4153 1.2187 1.2187 0.8090 0.5084 0.0893 0.0448 0.3391 free energy = -0.495759637138E+03 energy without entropy= -0.495691650330E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.4985621E-05 (-0.5583863E-06) number of electron 320.0000007 magnetization augmentation part 24.2968493 magnetization free energy = -0.495759642124E+03 energy without entropy= -0.495691311006E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5671 2 -41.5671 3 -44.6986 4 -44.6986 5 -99.9661 6 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-.118E-02 0.182E-02 0.380E+02 0.648E+01 -.250E+02 -.446E+02 -.741E+01 0.208E+02 0.654E+01 0.939E+00 0.421E+01 -.872E-04 0.299E-04 -.204E-01 -.677E+02 -.417E+01 -.229E+03 0.742E+02 0.435E+01 0.234E+03 -.654E+01 -.181E+00 -.479E+01 0.225E-02 -.557E-04 0.197E-02 -.356E+02 0.255E+01 -.246E+02 0.419E+02 -.283E+01 0.201E+02 -.620E+01 0.280E+00 0.454E+01 -.189E-03 0.983E-04 -.207E-01 -.677E+02 -.417E+01 -.229E+03 0.742E+02 0.435E+01 0.234E+03 -.654E+01 -.181E+00 -.479E+01 0.226E-02 -.564E-04 0.197E-02 -.356E+02 0.255E+01 -.246E+02 0.419E+02 -.283E+01 0.201E+02 -.620E+01 0.280E+00 0.454E+01 -.189E-03 0.936E-04 -.207E-01 ----------------------------------------------------------------------------------------------- 0.603E+02 -.244E+02 -.120E+03 -.625E-12 0.330E-12 0.313E-11 -.603E+02 0.245E+02 0.125E+03 -.177E-01 -.725E-01 -.531E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 15.29500 -0.077304 -0.022820 -1.338318 3.60523 4.95029 15.29500 -0.077304 -0.022820 -1.338318 6.76934 8.93750 21.15794 0.004431 0.067275 -0.007414 3.16410 3.98720 21.15794 0.004431 0.067275 -0.007414 3.21677 8.14128 18.35953 0.073637 0.023375 -0.044891 3.99071 1.77351 12.34881 -0.462610 0.331436 -1.668937 6.82201 3.19098 18.35953 0.073637 0.023375 -0.044891 0.38547 6.72381 12.34881 -0.462610 0.331436 -1.668937 0.68620 2.19599 18.68456 0.106503 -0.074901 0.009085 6.53042 7.73288 12.04996 0.461829 -0.280841 0.309683 4.29144 7.14629 18.68456 0.106503 -0.074901 0.009085 2.92519 2.78258 12.04996 0.461829 -0.280841 0.309683 3.17965 9.16936 19.45336 -0.054214 0.006955 0.119334 4.03060 0.75340 11.27865 0.006890 0.411482 0.498857 6.78489 4.21907 19.45336 -0.054214 0.006955 0.119334 0.42537 5.70369 11.27865 0.006890 0.411482 0.498857 3.53214 8.77766 17.06923 -0.007540 0.081659 -0.100253 3.67347 1.12733 13.66933 -0.002596 -0.365101 1.370762 7.13737 3.82736 17.06923 -0.007540 0.081659 -0.100253 0.06823 6.07763 13.66933 -0.002596 -0.365101 1.370762 1.90842 7.44881 18.29465 -0.148527 -0.124307 0.008484 5.31508 2.45511 12.46706 0.081854 0.073658 0.445422 5.51366 2.49852 18.29465 -0.148527 -0.124307 0.008484 1.70985 7.40541 12.46706 0.081854 0.073658 0.445422 1.58847 0.70781 16.38946 0.058610 0.070645 0.540114 5.62200 9.19278 14.20054 0.060675 0.088123 0.697054 5.19370 5.65810 16.38946 0.058610 0.070645 0.540114 2.01677 4.24249 14.20054 0.060675 0.088123 0.697054 2.37590 5.00233 16.95806 -0.129707 0.089443 0.501672 4.83457 4.89826 13.63194 -0.110305 -0.019648 0.653700 5.98113 0.05203 16.95806 -0.129707 0.089443 0.501672 1.22934 9.84856 13.63194 -0.110305 -0.019648 0.653700 0.40072 7.92713 15.79183 0.250525 0.178207 1.010985 6.80975 1.97346 14.79817 0.097681 0.069338 0.930883 4.00595 2.97683 15.79183 0.250525 0.178207 1.010985 3.20452 6.92376 14.79817 0.097681 0.069338 0.930883 1.04941 0.33337 20.50378 0.064335 0.074855 -0.029613 1.07125 7.64787 22.04714 -0.049021 0.004187 0.043508 4.65465 5.28366 20.50378 0.064335 0.074855 -0.029613 4.67649 2.69757 22.04714 -0.049021 0.004187 0.043508 1.69563 5.22706 20.57294 0.005140 0.031967 0.031348 1.82380 2.57840 22.05901 0.050927 -0.012628 -0.047274 5.30086 0.27676 20.57294 0.005140 0.031967 0.031348 5.42904 7.52870 22.05901 0.050927 -0.012628 -0.047274 3.18282 5.14338 23.00665 -0.011368 -0.012740 -0.016503 3.18647 2.78594 19.54174 -0.035495 -0.001262 0.007489 6.78805 0.19308 23.00665 -0.011368 -0.012740 -0.016503 6.79170 7.73624 19.54174 -0.035495 -0.001262 0.007489 1.35905 1.22616 17.19492 0.169379 -0.156029 -0.232351 5.85142 8.67443 13.39508 0.022641 -0.249559 -0.490760 4.96429 6.17645 17.19492 0.169379 -0.156029 -0.232351 2.24618 3.72414 13.39508 0.022641 -0.249559 -0.490760 2.33469 0.09726 16.61138 -0.173823 0.190316 -0.083049 4.87578 9.80333 13.97862 -0.115988 0.130934 -0.239407 5.93992 5.04756 16.61138 -0.173823 0.190316 -0.083049 1.27055 4.85303 13.97862 -0.115988 0.130934 -0.239407 1.51617 4.51888 16.87672 0.171388 0.092948 -0.110800 5.69430 5.38171 13.71328 0.119717 0.123017 -0.273697 5.12141 9.46917 16.87672 0.171388 0.092948 -0.110800 2.08906 0.43142 13.71328 0.119717 0.123017 -0.273697 2.18513 5.81929 17.47167 -0.016928 -0.140397 -0.153893 5.02534 4.08130 13.11833 0.007896 -0.127570 -0.281755 5.79037 0.86900 17.47167 -0.016928 -0.140397 -0.153893 1.42010 9.03159 13.11833 0.007896 -0.127570 -0.281755 0.98930 7.66266 16.53308 -0.220212 0.023043 -0.524630 6.22117 2.23793 14.05692 -0.130914 0.058933 -0.600147 4.59454 2.71236 16.53308 -0.220212 0.023043 -0.524630 2.61593 7.18823 14.05692 -0.130914 0.058933 -0.600147 0.26598 7.16896 15.18459 -0.032439 -0.385262 -0.653626 6.94449 2.73163 15.40541 -0.025252 -0.186171 -0.515281 3.87121 2.21866 15.18459 -0.032439 -0.385262 -0.653626 3.33926 7.68193 15.40541 -0.025252 -0.186171 -0.515281 0.73576 0.97527 19.79157 -0.037254 -0.024249 0.050970 0.64975 7.09491 22.74785 0.026382 0.091330 -0.055227 4.34100 5.92556 19.79157 -0.037254 -0.024249 0.050970 4.25499 2.14462 22.74785 0.026382 0.091330 -0.055227 1.87607 9.81178 20.08909 -0.104473 0.003871 0.077574 1.89581 8.01246 22.44694 -0.001424 0.001593 0.003666 5.48131 4.86148 20.08909 -0.104473 0.003871 0.077574 5.50105 3.06216 22.44694 -0.001424 0.001593 0.003666 0.91324 4.93021 20.02044 -0.037187 -0.113202 0.055976 1.00486 2.92606 22.47208 0.052931 -0.053423 -0.030216 4.51848 -0.02009 20.02044 -0.037187 -0.113202 0.055976 4.61009 7.87636 22.47208 0.052931 -0.053423 -0.030216 1.53008 6.15006 20.84639 0.038123 0.050457 0.018123 1.55535 1.77674 21.52524 0.022319 -0.005849 0.021680 5.13532 1.19977 20.84639 0.038123 0.050457 0.018123 5.16058 6.72704 21.52524 0.022319 -0.005849 0.021680 2.38840 5.18668 23.58242 0.028005 -0.039012 0.015855 2.36816 2.66965 18.99909 -0.066934 0.018324 0.049128 5.99364 0.23638 23.58242 0.028005 -0.039012 0.015855 5.97340 7.61995 18.99909 -0.066934 0.018324 0.049128 0.35533 0.21005 23.60374 -0.024423 -0.011761 -0.005105 0.37301 7.70287 18.94520 0.094119 0.019361 0.031793 3.96056 5.16034 23.60374 -0.024423 -0.011761 -0.005105 3.97824 2.75258 18.94520 0.094119 0.019361 0.031793 ----------------------------------------------------------------------------------- total drift: -0.000621 -0.000129 -0.013389 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.6971047648 eV energy without entropy= -500.6287736467 energy(sigma->0) = -500.66293921 d Force = 0.9207312E-02[ 0.725E-02, 0.112E-01] d Energy = 0.9291585E-02-0.843E-04 d Force = 0.8659965E+01[ 0.870E+01, 0.862E+01] d Ewald = 0.8659935E+01 0.294E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9485036E-02 (-0.9856559E+00) number of electron 320.0000010 magnetization augmentation part 24.3249306 magnetization free energy = -0.495750152102E+03 energy without entropy= -0.495683608535E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.8807516E-01 (-0.2048939E-01) number of electron 320.0000010 magnetization augmentation part 24.1926094 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2159 0.2159 free energy = -0.495838227260E+03 energy without entropy= -0.495780762480E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.6989234E-01 (-0.9693260E-02) number of electron 320.0000010 magnetization augmentation part 24.3558518 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5370 0.9433 0.1306 free energy = -0.495768334925E+03 energy without entropy= -0.495705592435E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1395675E-01 (-0.3532327E-02) number of electron 320.0000010 magnetization augmentation part 24.2262048 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3921 0.9670 0.1452 0.0640 free energy = -0.495782291679E+03 energy without entropy= -0.495722941552E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.9001446E-02 (-0.8419261E-02) number of electron 320.0000010 magnetization augmentation part 24.2351212 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5802 1.0794 1.0794 0.1194 0.0426 free energy = -0.495773290233E+03 energy without entropy= -0.495707877971E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1491155E-01 (-0.8829361E-02) number of electron 320.0000010 magnetization augmentation part 24.4327868 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7096 2.0515 0.9362 0.4048 0.1130 0.0426 free energy = -0.495788201783E+03 energy without entropy= -0.495746801631E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2377052E-01 (-0.1876388E-03) number of electron 320.0000010 magnetization augmentation part 24.2991060 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7455 2.1932 0.9601 0.7175 0.4465 0.1130 0.0426 free energy = -0.495764431260E+03 energy without entropy= -0.495696599421E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.7785330E-03 (-0.1099635E-03) number of electron 320.0000010 magnetization augmentation part 24.3248851 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7395 2.3128 1.0100 0.9092 0.4753 0.3140 0.1129 0.0426 free energy = -0.495765209793E+03 energy without entropy= -0.495698924954E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2986283E-03 (-0.2815702E-04) number of electron 320.0000010 magnetization augmentation part 24.3189947 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7690 2.3653 1.0337 1.0337 0.7933 0.1129 0.0426 0.4336 0.3369 free energy = -0.495764911165E+03 energy without entropy= -0.495698105683E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.2757372E-03 (-0.5930789E-05) number of electron 320.0000010 magnetization augmentation part 24.2975199 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8095 2.4283 1.2761 1.2761 0.7084 0.7084 0.1129 0.0426 0.3663 0.3663 free energy = -0.495764635427E+03 energy without entropy= -0.495696293876E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4789799E-06 (-0.3599542E-05) number of electron 320.0000010 magnetization augmentation part 24.2975199 magnetization free energy = -0.495764635906E+03 energy without entropy= -0.495696254227E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 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----------------------------------------------------------------------------------- 0.00000 0.00000 15.29500 -0.075160 -0.019321 -1.338323 3.60523 4.95029 15.29500 -0.075160 -0.019321 -1.338323 6.76646 8.93820 21.15683 0.039236 0.091161 0.013842 3.16122 3.98791 21.15683 0.039236 0.091161 0.013842 3.21289 8.13959 18.37184 0.357035 0.027582 -0.300625 3.99071 1.77351 12.34881 -0.462156 0.332837 -1.664623 6.81812 3.18929 18.37184 0.357035 0.027582 -0.300625 0.38547 6.72381 12.34881 -0.462156 0.332837 -1.664623 0.69388 2.19763 18.68517 -0.021416 -0.010762 0.063364 6.53042 7.73288 12.04996 0.456706 -0.275850 0.306521 4.29911 7.14792 18.68517 -0.021416 -0.010762 0.063364 2.92519 2.78258 12.04996 0.456706 -0.275850 0.306521 3.17584 9.16712 19.46425 -0.082930 -0.016046 0.190753 4.03060 0.75340 11.27865 0.006958 0.405604 0.490433 6.78108 4.21682 19.46425 -0.082930 -0.016046 0.190753 0.42537 5.70369 11.27865 0.006958 0.405604 0.490433 3.52663 8.77894 17.08060 -0.029153 0.084416 -0.050252 3.67347 1.12733 13.66933 -0.002720 -0.365896 1.376125 7.13187 3.82864 17.08060 -0.029153 0.084416 -0.050252 0.06823 6.07763 13.66933 -0.002720 -0.365896 1.376125 1.91159 7.44141 18.30130 -0.254851 -0.165347 0.077055 5.31508 2.45511 12.46706 0.086670 0.075563 0.445255 5.51682 2.49111 18.30130 -0.254851 -0.165347 0.077055 1.70985 7.40541 12.46706 0.086670 0.075563 0.445255 1.58847 0.70781 16.38946 0.050728 0.074312 0.533991 5.62200 9.19278 14.20054 0.061122 0.087953 0.699303 5.19370 5.65810 16.38946 0.050728 0.074312 0.533991 2.01677 4.24249 14.20054 0.061122 0.087953 0.699303 2.37590 5.00233 16.95806 -0.137793 0.085980 0.494581 4.83457 4.89826 13.63194 -0.111470 -0.019860 0.654673 5.98113 0.05203 16.95806 -0.137793 0.085980 0.494581 1.22934 9.84856 13.63194 -0.111470 -0.019860 0.654673 0.40072 7.92713 15.79183 0.256778 0.178954 1.023555 6.80975 1.97346 14.79817 0.099163 0.073106 0.936429 4.00595 2.97683 15.79183 0.256778 0.178954 1.023555 3.20452 6.92376 14.79817 0.099163 0.073106 0.936429 1.04205 0.33880 20.50448 0.164195 0.000028 0.000084 1.07038 7.65802 22.05128 -0.061821 0.012619 -0.038751 4.64728 5.28909 20.50448 0.164195 0.000028 0.000084 4.67562 2.70773 22.05128 -0.061821 0.012619 -0.038751 1.69414 5.22649 20.57494 0.043371 0.023666 0.070526 1.83174 2.57476 22.05112 0.061894 0.047678 0.008488 5.29938 0.27620 20.57494 0.043371 0.023666 0.070526 5.43698 7.52505 22.05112 0.061894 0.047678 0.008488 3.18230 5.14443 23.00861 -0.026061 -0.021401 -0.150759 3.18564 2.79058 19.54235 -0.051159 -0.002506 0.117727 6.78753 0.19414 23.00861 -0.026061 -0.021401 -0.150759 6.79087 7.74088 19.54235 -0.051159 -0.002506 0.117727 1.35905 1.22616 17.19492 0.168912 -0.151390 -0.233665 5.85142 8.67443 13.39508 0.022668 -0.250419 -0.491868 4.96429 6.17645 17.19492 0.168912 -0.151390 -0.233665 2.24618 3.72414 13.39508 0.022668 -0.250419 -0.491868 2.33469 0.09726 16.61138 -0.168253 0.180174 -0.071581 4.87578 9.80333 13.97862 -0.116742 0.131750 -0.240120 5.93992 5.04756 16.61138 -0.168253 0.180174 -0.071581 1.27055 4.85303 13.97862 -0.116742 0.131750 -0.240120 1.51617 4.51888 16.87672 0.167832 0.090104 -0.100518 5.69430 5.38171 13.71328 0.120293 0.123357 -0.273717 5.12141 9.46917 16.87672 0.167832 0.090104 -0.100518 2.08906 0.43142 13.71328 0.120293 0.123357 -0.273717 2.18513 5.81929 17.47167 -0.014783 -0.149152 -0.155198 5.02534 4.08130 13.11833 0.007884 -0.127555 -0.282598 5.79037 0.86900 17.47167 -0.014783 -0.149152 -0.155198 1.42010 9.03159 13.11833 0.007884 -0.127555 -0.282598 0.98930 7.66266 16.53308 -0.224558 0.023440 -0.536933 6.22117 2.23793 14.05692 -0.131880 0.060446 -0.601856 4.59454 2.71236 16.53308 -0.224558 0.023440 -0.536933 2.61593 7.18823 14.05692 -0.131880 0.060446 -0.601856 0.26598 7.16896 15.18459 -0.032449 -0.389744 -0.655620 6.94449 2.73163 15.40541 -0.026055 -0.186934 -0.512457 3.87121 2.21866 15.18459 -0.032449 -0.389744 -0.655620 3.33926 7.68193 15.40541 -0.026055 -0.186934 -0.512457 0.73504 0.98068 19.79084 -0.054634 0.014003 0.004220 0.63969 7.10711 22.74668 0.056530 0.077514 -0.012208 4.34027 5.93098 19.79084 -0.054634 0.014003 0.004220 4.24493 2.15681 22.74668 0.056530 0.077514 -0.012208 1.87203 9.81414 20.09593 -0.163051 0.030510 0.089328 1.90088 8.01406 22.44551 -0.009332 -0.011227 0.039436 5.47726 4.86384 20.09593 -0.163051 0.030510 0.089328 5.50612 3.06377 22.44551 -0.009332 -0.011227 0.039436 0.90815 4.92109 20.03623 -0.089493 -0.116780 -0.005732 1.01503 2.92314 22.46938 0.057161 -0.087332 -0.045457 4.51338 -0.02920 20.03623 -0.089493 -0.116780 -0.005732 4.62027 7.87344 22.46938 0.057161 -0.087332 -0.045457 1.52958 6.15181 20.83757 0.034005 0.079963 0.034430 1.56676 1.77071 21.52070 -0.028337 -0.029574 0.003937 5.13482 1.20152 20.83757 0.034005 0.079963 0.034430 5.17200 6.72100 21.52070 -0.028337 -0.029574 0.003937 2.39159 5.17778 23.58536 -0.077331 -0.028717 0.081262 2.36878 2.66801 19.00186 -0.136516 0.016666 -0.002389 5.99682 0.22748 23.58536 -0.077331 -0.028717 0.081262 5.97402 7.61831 19.00186 -0.136516 0.016666 -0.002389 0.35337 0.20789 23.60293 0.086222 -0.011737 0.066771 0.37111 7.70434 18.95057 0.184740 0.008162 -0.056838 3.95861 5.15819 23.60293 0.086222 -0.011737 0.066771 3.97634 2.75405 18.95057 0.184740 0.008162 -0.056838 ----------------------------------------------------------------------------------- total drift: -0.003560 0.004966 0.002287 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.7042856555 eV energy without entropy= -500.6359039758 energy(sigma->0) = -500.67009482 d Force = 0.6942433E-02[-0.606E-03, 0.145E-01] d Energy = 0.7180891E-02-0.238E-03 d Force = 0.1753952E+02[ 0.177E+02, 0.174E+02] d Ewald = 0.1753931E+02 0.218E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3130565E-02 (-0.4603489E-01) number of electron 320.0000010 magnetization augmentation part 24.3045228 magnetization free energy = -0.495767765992E+03 energy without entropy= -0.495699801299E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.2520360E-02 (-0.9264789E-03) number of electron 320.0000010 magnetization augmentation part 24.2654603 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1385 0.1385 free energy = -0.495770286352E+03 energy without entropy= -0.495701588937E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4994068E-03 (-0.1570192E-02) number of electron 320.0000010 magnetization augmentation part 24.3355442 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5669 1.0833 0.0506 free energy = -0.495769786946E+03 energy without entropy= -0.495704802962E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1220947E-02 (-0.1765429E-03) number of electron 320.0000010 magnetization augmentation part 24.3022178 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4531 1.1080 0.0506 0.2006 free energy = -0.495768565998E+03 energy without entropy= -0.495700561219E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.4683166E-03 (-0.7065753E-03) number of electron 320.0000010 magnetization augmentation part 24.2981479 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8286 2.2446 0.9728 0.0507 0.0463 free energy = -0.495769034315E+03 energy without entropy= -0.495701180517E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.5292422E-03 (-0.1852747E-03) number of electron 320.0000010 magnetization augmentation part 24.3053405 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8038 2.3199 0.9428 0.6597 0.0506 0.0462 free energy = -0.495768505073E+03 energy without entropy= -0.495700715816E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.1145572E-04 (-0.5767142E-05) number of electron 320.0000010 magnetization augmentation part 24.3012998 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8249 2.3914 1.0634 1.0634 0.3345 0.0506 0.0462 free energy = -0.495768493617E+03 energy without entropy= -0.495700364816E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.9874384E-06 (-0.1527965E-05) number of electron 320.0000010 magnetization augmentation part 24.3012998 magnetization free energy = -0.495768494604E+03 energy without entropy= -0.495700330180E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5655 2 -41.5655 3 -44.6849 4 -44.6849 5 -99.9786 6 -96.3307 7 -99.9786 8 -96.3309 9 -79.7131 10 -76.1355 11 -79.7131 12 -76.1355 13 -79.7867 14 -75.9854 15 -79.7867 16 -75.9856 17 -79.3614 18 -76.5112 19 -79.3614 20 -76.5113 21 -79.6374 22 -76.3626 23 -79.6374 24 -76.3624 25 -78.8227 26 -76.9801 27 -78.8227 28 -76.9801 29 -78.8703 30 -76.6550 31 -78.8703 32 -76.6550 33 -78.3486 34 -77.7073 35 -78.3486 36 -77.7073 37 -80.4589 38 -81.8095 39 -80.4589 40 -81.8095 41 -80.3725 42 -81.0536 43 -80.3725 44 -81.0536 45 -81.6263 46 -80.1408 47 -81.6263 48 -80.1408 49 -42.6563 50 -40.2556 51 -42.6563 52 -40.2555 53 -42.3965 54 -40.3757 55 -42.3965 56 -40.3757 57 -42.3575 58 -40.0521 59 -42.3575 60 -40.0521 61 -42.6751 62 -40.1455 63 -42.6751 64 -40.1455 65 -42.3342 66 -40.9258 67 -42.3342 68 -40.9259 69 -41.5722 70 -41.6582 71 -41.5722 72 -41.6582 73 -43.5257 74 -45.2605 75 -43.5257 76 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 15.29500 -0.075377 -0.020343 -1.339380 3.60523 4.95029 15.29500 -0.075377 -0.020343 -1.339380 6.76604 8.93869 21.15667 0.044703 0.093978 0.015505 3.16080 3.98840 21.15667 0.044703 0.093978 0.015505 3.21347 8.13936 18.37314 0.278147 0.010995 -0.255136 3.99071 1.77351 12.34881 -0.465069 0.330101 -1.686881 6.81871 3.18906 18.37314 0.278147 0.010995 -0.255136 0.38547 6.72381 12.34881 -0.465069 0.330101 -1.686881 0.69532 2.19791 18.68553 -0.031083 -0.003817 0.061705 6.53042 7.73288 12.04996 0.464655 -0.282894 0.314890 4.30055 7.14820 18.68553 -0.031083 -0.003817 0.061705 2.92519 2.78258 12.04996 0.464655 -0.282894 0.314890 3.17477 9.16661 19.46714 -0.071014 -0.048397 0.160340 4.03060 0.75340 11.27865 0.007252 0.418312 0.509835 6.78001 4.21632 19.46714 -0.071014 -0.048397 0.160340 0.42537 5.70369 11.27865 0.007252 0.418312 0.509835 3.52543 8.77951 17.08266 -0.018828 0.092630 -0.069185 3.67347 1.12733 13.66933 -0.002237 -0.365955 1.377722 7.13067 3.82922 17.08266 -0.018828 0.092630 -0.069185 0.06823 6.07763 13.66933 -0.002237 -0.365955 1.377722 1.91125 7.43931 18.30292 -0.189784 -0.132418 0.078802 5.31508 2.45511 12.46706 0.081850 0.073821 0.450167 5.51648 2.48902 18.30292 -0.189784 -0.132418 0.078802 1.70985 7.40541 12.46706 0.081850 0.073821 0.450167 1.58847 0.70781 16.38946 0.050369 0.074813 0.533587 5.62200 9.19278 14.20054 0.060484 0.088318 0.700301 5.19370 5.65810 16.38946 0.050369 0.074813 0.533587 2.01677 4.24249 14.20054 0.060484 0.088318 0.700301 2.37590 5.00233 16.95806 -0.141045 0.080880 0.491158 4.83457 4.89826 13.63194 -0.111117 -0.019511 0.655338 5.98113 0.05203 16.95806 -0.141045 0.080880 0.491158 1.22934 9.84856 13.63194 -0.111117 -0.019511 0.655338 0.40072 7.92713 15.79183 0.257358 0.179549 1.024141 6.80975 1.97346 14.79817 0.100202 0.074654 0.939026 4.00595 2.97683 15.79183 0.257358 0.179549 1.024141 3.20452 6.92376 14.79817 0.100202 0.074654 0.939026 1.04121 0.33988 20.50462 0.142767 0.010594 0.014984 1.06998 7.66009 22.05195 -0.044198 0.023820 -0.050018 4.64644 5.29017 20.50462 0.142767 0.010594 0.014984 4.67521 2.70979 22.05195 -0.044198 0.023820 -0.050018 1.69401 5.22647 20.57561 0.032205 0.021601 0.067874 1.83356 2.57422 22.04959 0.061969 0.044197 0.010789 5.29925 0.27617 20.57561 0.032205 0.021601 0.067874 5.43879 7.52451 22.04959 0.061969 0.044197 0.010789 3.18210 5.14456 23.00843 -0.023263 -0.018760 -0.130331 3.18528 2.79150 19.54292 -0.041413 -0.006533 0.102169 6.78733 0.19426 23.00843 -0.023263 -0.018760 -0.130331 6.79051 7.74179 19.54292 -0.041413 -0.006533 0.102169 1.35905 1.22616 17.19492 0.170355 -0.152513 -0.234444 5.85142 8.67443 13.39508 0.024000 -0.251432 -0.493567 4.96429 6.17645 17.19492 0.170355 -0.152513 -0.234444 2.24618 3.72414 13.39508 0.024000 -0.251432 -0.493567 2.33469 0.09726 16.61138 -0.171008 0.181946 -0.070227 4.87578 9.80333 13.97862 -0.117026 0.132239 -0.240442 5.93992 5.04756 16.61138 -0.171008 0.181946 -0.070227 1.27055 4.85303 13.97862 -0.117026 0.132239 -0.240442 1.51617 4.51888 16.87672 0.172816 0.093103 -0.100164 5.69430 5.38171 13.71328 0.120116 0.123382 -0.274110 5.12141 9.46917 16.87672 0.172816 0.093103 -0.100164 2.08906 0.43142 13.71328 0.120116 0.123382 -0.274110 2.18513 5.81929 17.47167 -0.016210 -0.146155 -0.152133 5.02534 4.08130 13.11833 0.007849 -0.129212 -0.283085 5.79037 0.86900 17.47167 -0.016210 -0.146155 -0.152133 1.42010 9.03159 13.11833 0.007849 -0.129212 -0.283085 0.98930 7.66266 16.53308 -0.224659 0.022884 -0.535721 6.22117 2.23793 14.05692 -0.133126 0.061169 -0.603512 4.59454 2.71236 16.53308 -0.224659 0.022884 -0.535721 2.61593 7.18823 14.05692 -0.133126 0.061169 -0.603512 0.26598 7.16896 15.18459 -0.032453 -0.390166 -0.656341 6.94449 2.73163 15.40541 -0.026799 -0.188321 -0.514918 3.87121 2.21866 15.18459 -0.032453 -0.390166 -0.656341 3.33926 7.68193 15.40541 -0.026799 -0.188321 -0.514918 0.73469 0.98181 19.79071 -0.051450 0.011374 0.004925 0.63791 7.10982 22.74640 0.056438 0.071597 -0.001564 4.33992 5.93211 19.79071 -0.051450 0.011374 0.004925 4.24314 2.15953 22.74640 0.056438 0.071597 -0.001564 1.87060 9.81472 20.09762 -0.143531 0.021398 0.074853 1.90186 8.01434 22.44537 -0.026359 -0.019596 0.035873 5.47584 4.86443 20.09762 -0.143531 0.021398 0.074853 5.50709 3.06405 22.44537 -0.026359 -0.019596 0.035873 0.90680 4.91884 20.03934 -0.084293 -0.109052 -0.004841 1.01727 2.92223 22.46867 0.055315 -0.090517 -0.045587 4.51203 -0.03146 20.03934 -0.084293 -0.109052 -0.004841 4.62250 7.87253 22.46867 0.055315 -0.090517 -0.045587 1.52961 6.15246 20.83595 0.033131 0.077409 0.033109 1.56892 1.76940 21.51981 -0.031493 -0.024362 0.005377 5.13485 1.20217 20.83595 0.033131 0.077409 0.033109 5.17416 6.71969 21.51981 -0.031493 -0.024362 0.005377 2.39193 5.17590 23.58626 -0.071092 -0.028895 0.072737 2.36838 2.66775 19.00240 -0.127953 0.019214 0.001106 5.99716 0.22560 23.58626 -0.071092 -0.028895 0.072737 5.97362 7.61805 19.00240 -0.127953 0.019214 0.001106 0.35331 0.20742 23.60303 0.076728 -0.012398 0.055215 0.37143 7.70467 18.95142 0.173169 0.007271 -0.049939 3.95855 5.15771 23.60303 0.076728 -0.012398 0.055215 3.97667 2.75437 18.95142 0.173169 0.007271 -0.049939 ----------------------------------------------------------------------------------- total drift: 0.001546 0.001455 -0.002226 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.7087558297 eV energy without entropy= -500.6405914050 energy(sigma->0) = -500.67467362 d Force = 0.4466971E-02[ 0.413E-02, 0.481E-02] d Energy = 0.4470174E-02-0.320E-05 d Force = 0.5006682E+01[ 0.501E+01, 0.500E+01] d Ewald = 0.5006682E+01-0.339E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004470 1 .order -0.004467 -0.004807 -0.004127 (g-gl).g = 0.630E-01 g.g = 0.626E-01 gl.gl = 0.294E-01 g(Force) = 0.626E-01 g(Stress)= 0.000E+00 ortho =-0.714E-03 gamma = 2.14122 trial = 0.07875 opt step = 0.31499 (harmonic = 0.55627) maximal distance =0.01244704 next E = -500.721265 (d E = -0.01698) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1154096E-02 (-0.4142447E+00) number of electron 320.0000009 magnetization augmentation part 24.3109560 magnetization free energy = -0.495769647713E+03 energy without entropy= -0.495702382871E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3838736E-01 (-0.8356136E-02) number of electron 320.0000009 magnetization augmentation part 24.1954646 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1648 0.1648 free energy = -0.495808035076E+03 energy without entropy= -0.495748856013E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2512409E-01 (-0.1112582E-01) number of electron 320.0000009 magnetization augmentation part 24.3773977 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5724 1.0695 0.0754 free energy = -0.495782910984E+03 energy without entropy= -0.495725434943E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.4121025E-02 (-0.4303798E-03) number of electron 320.0000009 magnetization augmentation part 24.2560562 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4913 1.1035 0.0723 0.2980 free energy = -0.495778789959E+03 energy without entropy= -0.495710441618E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.5751144E-02 (-0.4288095E-02) number of electron 320.0000009 magnetization augmentation part 24.2659517 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7758 2.0314 0.9527 0.0732 0.0458 free energy = -0.495784541104E+03 energy without entropy= -0.495721420180E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1348852E-03 (-0.4526423E-02) number of electron 320.0000009 magnetization augmentation part 24.3828293 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7818 2.3205 0.9492 0.5211 0.0724 0.0459 free energy = -0.495784406218E+03 energy without entropy= -0.495729431430E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.8525291E-02 (-0.7523369E-04) number of electron 320.0000009 magnetization augmentation part 24.3043449 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7687 2.3489 0.8186 0.6632 0.6632 0.0724 0.0459 free energy = -0.495775880927E+03 energy without entropy= -0.495708475392E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3435778E-04 (-0.2823301E-04) number of electron 320.0000009 magnetization augmentation part 24.2992091 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7976 2.4176 1.0618 1.0618 0.5882 0.3354 0.0724 0.0459 free energy = -0.495775915285E+03 energy without entropy= -0.495707922903E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.9285213E-07 (-0.6662281E-05) number of electron 320.0000009 magnetization augmentation part 24.2992091 magnetization free energy = -0.495775915378E+03 energy without entropy= -0.495708056343E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5707 2 -41.5707 3 -44.6680 4 -44.6680 5 -99.9948 6 -96.3270 7 -99.9948 8 -96.3269 9 -79.7427 10 -76.1298 11 -79.7427 12 -76.1303 13 -79.7887 14 -75.9795 15 -79.7887 16 -75.9791 17 -79.3963 18 -76.5087 19 -79.3963 20 -76.5087 21 -79.6225 22 -76.3587 23 -79.6225 24 -76.3582 25 -78.8317 26 -76.9834 27 -78.8317 28 -76.9834 29 -78.8756 30 -76.6564 31 -78.8756 32 -76.6563 33 -78.3538 34 -77.7178 35 -78.3537 36 -77.7178 37 -80.4669 38 -81.7984 39 -80.4669 40 -81.7984 41 -80.3684 42 -81.0540 43 -80.3684 44 -81.0540 45 -81.6217 46 -80.1312 47 -81.6217 48 -80.1312 49 -42.6677 50 -40.2567 51 -42.6677 52 -40.2567 53 -42.4080 54 -40.3779 55 -42.4080 56 -40.3779 57 -42.3709 58 -40.0531 59 -42.3709 60 -40.0531 61 -42.6735 62 -40.1456 63 -42.6735 64 -40.1455 65 -42.3384 66 -40.9322 67 -42.3383 68 -40.9322 69 -41.5761 70 -41.6733 71 -41.5760 72 -41.6734 73 -43.5304 74 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(eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 15.29500 -0.075987 -0.023514 -1.342627 3.60523 4.95029 15.29500 -0.075987 -0.023514 -1.342627 6.76477 8.94015 21.15616 0.061618 0.102107 0.022341 3.15953 3.98986 21.15616 0.061618 0.102107 0.022341 3.21523 8.13867 18.37705 0.046098 -0.038831 -0.117528 3.99071 1.77351 12.34881 -0.469785 0.328408 -1.716548 6.82046 3.18837 18.37705 0.046098 -0.038831 -0.117528 0.38547 6.72381 12.34881 -0.469785 0.328408 -1.716548 0.69964 2.19876 18.68662 -0.059619 0.018209 0.055259 6.53042 7.73288 12.04996 0.471294 -0.289146 0.325050 4.30488 7.14905 18.68662 -0.059619 0.018209 0.055259 2.92519 2.78258 12.04996 0.471294 -0.289146 0.325050 3.17156 9.16509 19.47580 -0.035228 -0.145767 0.069980 4.03060 0.75340 11.27865 0.007392 0.430571 0.529826 6.77680 4.21480 19.47580 -0.035228 -0.145767 0.069980 0.42537 5.70369 11.27865 0.007392 0.430571 0.529826 3.52182 8.78124 17.08886 0.012220 0.118798 -0.127471 3.67347 1.12733 13.66933 -0.002542 -0.368116 1.385226 7.12706 3.83094 17.08886 0.012220 0.118798 -0.127471 0.06823 6.07763 13.66933 -0.002542 -0.368116 1.385226 1.91023 7.43302 18.30776 0.001298 -0.037208 0.084038 5.31508 2.45511 12.46706 0.078739 0.072396 0.457929 5.51547 2.48272 18.30776 0.001298 -0.037208 0.084038 1.70985 7.40541 12.46706 0.078739 0.072396 0.457929 1.58847 0.70781 16.38946 0.049283 0.076533 0.531930 5.62200 9.19278 14.20054 0.059463 0.088906 0.704086 5.19370 5.65810 16.38946 0.049283 0.076533 0.531930 2.01677 4.24249 14.20054 0.059463 0.088906 0.704086 2.37590 5.00233 16.95806 -0.150551 0.065588 0.480845 4.83457 4.89826 13.63194 -0.111449 -0.018034 0.658668 5.98113 0.05203 16.95806 -0.150551 0.065588 0.480845 1.22934 9.84856 13.63194 -0.111449 -0.018034 0.658668 0.40072 7.92713 15.79183 0.259259 0.181534 1.026605 6.80975 1.97346 14.79817 0.104262 0.078928 0.948362 4.00595 2.97683 15.79183 0.259259 0.181534 1.026605 3.20452 6.92376 14.79817 0.104262 0.078928 0.948362 1.03869 0.34311 20.50504 0.078633 0.042933 0.057852 1.06876 7.66628 22.05397 0.005139 0.057540 -0.087961 4.64393 5.29340 20.50504 0.078633 0.042933 0.057852 4.67399 2.71598 22.05397 0.005139 0.057540 -0.087961 1.69362 5.22640 20.57761 -0.003987 0.015801 0.058996 1.83899 2.57259 22.04499 0.064120 0.031656 0.015334 5.29886 0.27611 20.57761 -0.003987 0.015801 0.058996 5.44422 7.52289 22.04499 0.064120 0.031656 0.015334 3.18149 5.14494 23.00788 -0.014241 -0.011630 -0.070877 3.18420 2.79423 19.54462 -0.012232 -0.017893 0.054738 6.78672 0.19464 23.00788 -0.014241 -0.011630 -0.070877 6.78944 7.74453 19.54462 -0.012232 -0.017893 0.054738 1.35905 1.22616 17.19492 0.174893 -0.155806 -0.236432 5.85142 8.67443 13.39508 0.026349 -0.253731 -0.497101 4.96429 6.17645 17.19492 0.174893 -0.155806 -0.236432 2.24618 3.72414 13.39508 0.026349 -0.253731 -0.497101 2.33469 0.09726 16.61138 -0.178767 0.186928 -0.066210 4.87578 9.80333 13.97862 -0.118000 0.133871 -0.241832 5.93992 5.04756 16.61138 -0.178767 0.186928 -0.066210 1.27055 4.85303 13.97862 -0.118000 0.133871 -0.241832 1.51617 4.51888 16.87672 0.187659 0.101799 -0.099263 5.69430 5.38171 13.71328 0.120797 0.123965 -0.275316 5.12141 9.46917 16.87672 0.187659 0.101799 -0.099263 2.08906 0.43142 13.71328 0.120797 0.123965 -0.275316 2.18513 5.81929 17.47167 -0.020294 -0.137221 -0.142829 5.02534 4.08130 13.11833 0.007775 -0.132146 -0.284567 5.79037 0.86900 17.47167 -0.020294 -0.137221 -0.142829 1.42010 9.03159 13.11833 0.007775 -0.132146 -0.284567 0.98930 7.66266 16.53308 -0.224877 0.021092 -0.532208 6.22117 2.23793 14.05692 -0.136549 0.063186 -0.608311 4.59454 2.71236 16.53308 -0.224877 0.021092 -0.532208 2.61593 7.18823 14.05692 -0.136549 0.063186 -0.608311 0.26598 7.16896 15.18459 -0.032263 -0.391703 -0.658987 6.94449 2.73163 15.40541 -0.028778 -0.192381 -0.522319 3.87121 2.21866 15.18459 -0.032263 -0.391703 -0.658987 3.33926 7.68193 15.40541 -0.028778 -0.192381 -0.522319 0.73363 0.98520 19.79033 -0.041547 0.002745 0.007712 0.63256 7.11797 22.74557 0.055130 0.048194 0.036424 4.33887 5.93549 19.79033 -0.041547 0.002745 0.007712 4.23779 2.16768 22.74557 0.055130 0.048194 0.036424 1.86634 9.81648 20.10271 -0.084537 -0.006373 0.032046 1.90477 8.01517 22.44497 -0.068255 -0.040110 0.031303 5.47157 4.86618 20.10271 -0.084537 -0.006373 0.032046 5.51001 3.06488 22.44497 -0.068255 -0.040110 0.031303 0.90274 4.91208 20.04867 -0.066171 -0.084352 -0.000859 1.02398 2.91950 22.46655 0.042233 -0.096118 -0.041445 4.50798 -0.03821 20.04867 -0.066171 -0.084352 -0.000859 4.62922 7.86979 22.46655 0.042233 -0.096118 -0.041445 1.52971 6.15442 20.83108 0.030677 0.067333 0.028854 1.57540 1.76547 21.51715 -0.040179 -0.008019 0.010889 5.13494 1.20412 20.83108 0.030677 0.067333 0.028854 5.18063 6.71576 21.51715 -0.040179 -0.008019 0.010889 2.39294 5.17027 23.58894 -0.060321 -0.028001 0.050120 2.36720 2.66697 19.00402 -0.101657 0.027079 0.011861 5.99818 0.21998 23.58894 -0.060321 -0.028001 0.050120 5.97243 7.61726 19.00402 -0.101657 0.027079 0.011861 0.35313 0.20600 23.60330 0.054992 -0.014628 0.023644 0.37240 7.70563 18.95397 0.138493 0.004634 -0.029226 3.95836 5.15630 23.60330 0.054992 -0.014628 0.023644 3.97764 2.75534 18.95397 0.138493 0.004634 -0.029226 ----------------------------------------------------------------------------------- total drift: -0.001904 -0.000939 -0.005016 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.7180302593 eV energy without entropy= -500.6501712245 energy(sigma->0) = -500.68410074 d Force = 0.9268005E-02[ 0.616E-02, 0.124E-01] d Energy = 0.9274430E-02-0.642E-05 d Force = 0.1506030E+02[ 0.151E+02, 0.150E+02] d Ewald = 0.1506030E+02 0.636E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2980142E-01 (-0.1655924E+01) number of electron 320.0000004 magnetization augmentation part 24.3118286 magnetization free energy = -0.495746113863E+03 energy without entropy= -0.495679506553E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.8537740E-01 (-0.3323055E-01) number of electron 320.0000004 magnetization augmentation part 24.1869733 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3165 0.3165 free energy = -0.495831491266E+03 energy without entropy= -0.495773903140E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.7303733E-02 (-0.3228995E-01) number of electron 320.0000004 magnetization augmentation part 24.4626864 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5640 1.0307 0.0972 free energy = -0.495824187533E+03 energy without entropy= -0.495797222362E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.4077108E-01 (-0.1137006E-02) number of electron 320.0000004 magnetization augmentation part 24.2104002 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8851 1.6327 0.9328 0.0898 free energy = -0.495783416455E+03 energy without entropy= -0.495718494712E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.2621363E-01 (-0.1524503E-01) number of electron 320.0000004 magnetization augmentation part 24.3776232 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8000 2.0383 0.9580 0.0863 0.1174 free energy = -0.495809630086E+03 energy without entropy= -0.495764304453E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.2582685E-02 (-0.8665547E-02) number of electron 320.0000004 magnetization augmentation part 24.4381041 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8044 2.3343 0.9277 0.5714 0.0902 0.0981 free energy = -0.495807047401E+03 energy without entropy= -0.495773806326E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.3556286E-01 (-0.7756608E-03) number of electron 320.0000004 magnetization augmentation part 24.3004770 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8498 2.4350 0.9295 0.9295 0.6178 0.0904 0.0964 free energy = -0.495771484546E+03 energy without entropy= -0.495704692670E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.6663160E-03 (-0.7904268E-03) number of electron 320.0000004 magnetization augmentation part 24.2886550 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8153 2.4933 1.0015 1.0015 0.6192 0.4051 0.0904 0.0960 free energy = -0.495772150862E+03 energy without entropy= -0.495704280881E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3234681E-03 (-0.1580805E-03) number of electron 320.0000004 magnetization augmentation part 24.2987776 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8557 2.4895 1.1553 1.1553 0.7437 0.7437 0.3715 0.0904 0.0960 free energy = -0.495771827394E+03 energy without entropy= -0.495704456275E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.7528046E-04 (-0.5671859E-05) number of electron 320.0000004 magnetization augmentation part 24.2838937 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8858 2.5714 1.4881 1.2099 0.8076 0.8076 0.5364 0.3643 0.0904 0.0960 free energy = -0.495771902674E+03 energy without entropy= -0.495703645565E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.9656349E-04 (-0.2524786E-04) number of electron 320.0000004 magnetization augmentation part 24.2924719 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8888 2.6468 1.7159 1.1448 0.8979 0.8979 0.5716 0.4677 0.3594 0.0904 0.0960 free energy = -0.495771806111E+03 energy without entropy= -0.495703992110E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1088799E-04 (-0.2767101E-04) number of electron 320.0000004 magnetization augmentation part 24.2952719 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8919 2.5540 1.6943 1.0812 1.0812 1.1549 0.0904 0.0960 0.6401 0.5831 0.4805 0.3545 free energy = -0.495771795223E+03 energy without entropy= -0.495704137203E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2332614E-05 (-0.1204089E-04) number of electron 320.0000004 magnetization augmentation part 24.2920086 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9148 2.4090 1.7542 1.7542 1.1364 0.8450 0.8103 0.8103 0.0904 0.0960 0.4994 0.4192 0.3528 free energy = -0.495771797555E+03 energy without entropy= -0.495703936414E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.5517446E-05 (-0.5550439E-05) number of electron 320.0000004 magnetization augmentation part 24.2920086 magnetization free energy = -0.495771792038E+03 energy without entropy= -0.495703991020E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5822 2 -41.5822 3 -44.6351 4 -44.6351 5-100.0280 6 -96.3175 7-100.0280 8 -96.3173 9 -79.8034 10 -76.1165 11 -79.8034 12 -76.1168 13 -79.7938 14 -75.9638 15 -79.7938 16 -75.9632 17 -79.4680 18 -76.5048 19 -79.4680 20 -76.5045 21 -79.5944 22 -76.3491 23 -79.5944 24 -76.3488 25 -78.8523 26 -76.9887 27 -78.8522 28 -76.9887 29 -78.8878 30 -76.6580 31 -78.8878 32 -76.6580 33 -78.3648 34 -77.7391 35 -78.3648 36 -77.7390 37 -80.4835 38 -81.7761 39 -80.4835 40 -81.7761 41 -80.3586 42 -81.0550 43 -80.3586 44 -81.0550 45 -81.6121 46 -80.1125 47 -81.6121 48 -80.1125 49 -42.6934 50 -40.2577 51 -42.6934 52 -40.2578 53 -42.4339 54 -40.3812 55 -42.4339 56 -40.3812 57 -42.3988 58 -40.0540 59 -42.3988 60 -40.0540 61 -42.6729 62 -40.1444 63 -42.6729 64 -40.1444 65 -42.3480 66 -40.9453 67 -42.3480 68 -40.9452 69 -41.5839 70 -41.7037 71 -41.5840 72 -41.7037 73 -43.5422 74 -45.2835 75 -43.5422 76 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 15.29500 -0.077645 -0.029918 -1.349793 3.60523 4.95029 15.29500 -0.077645 -0.029918 -1.349793 6.76223 8.94307 21.15515 0.096155 0.118814 0.039952 3.15700 3.99278 21.15515 0.096155 0.118814 0.039952 3.21874 8.13728 18.38486 -0.399538 -0.136870 0.156286 3.99071 1.77351 12.34881 -0.470365 0.330985 -1.724706 6.82397 3.18699 18.38486 -0.399538 -0.136870 0.156286 0.38547 6.72381 12.34881 -0.470365 0.330985 -1.724706 0.70830 2.20046 18.68879 -0.118114 0.061318 0.041810 6.53042 7.73288 12.04996 0.465257 -0.283199 0.324585 4.31353 7.15075 18.68879 -0.118114 0.061318 0.041810 2.92519 2.78258 12.04996 0.465257 -0.283199 0.324585 3.16513 9.16206 19.49312 0.038051 -0.334294 -0.107084 4.03060 0.75340 11.27865 0.007108 0.423984 0.522111 6.77037 4.21176 19.49312 0.038051 -0.334294 -0.107084 0.42537 5.70369 11.27865 0.007108 0.423984 0.522111 3.51460 8.78469 17.10125 0.073052 0.171149 -0.242942 3.67347 1.12733 13.66933 -0.003231 -0.373031 1.401848 7.11983 3.83439 17.10125 0.073052 0.171149 -0.242942 0.06823 6.07763 13.66933 -0.003231 -0.373031 1.401848 1.90819 7.42043 18.31744 0.364042 0.146914 0.092387 5.31508 2.45511 12.46706 0.089473 0.076510 0.464661 5.51343 2.47014 18.31744 0.364042 0.146914 0.092387 1.70985 7.40541 12.46706 0.089473 0.076510 0.464661 1.58847 0.70781 16.38946 0.047583 0.079616 0.529776 5.62200 9.19278 14.20054 0.058330 0.089428 0.712300 5.19370 5.65810 16.38946 0.047583 0.079616 0.529776 2.01677 4.24249 14.20054 0.058330 0.089428 0.712300 2.37590 5.00233 16.95806 -0.169371 0.035826 0.460683 4.83457 4.89826 13.63194 -0.113239 -0.016219 0.665145 5.98113 0.05203 16.95806 -0.169371 0.035826 0.460683 1.22934 9.84856 13.63194 -0.113239 -0.016219 0.665145 0.40072 7.92713 15.79183 0.262903 0.185493 1.031877 6.80975 1.97346 14.79817 0.112156 0.086553 0.966747 4.00595 2.97683 15.79183 0.262903 0.185493 1.031877 3.20452 6.92376 14.79817 0.112156 0.086553 0.966747 1.03366 0.34958 20.50588 -0.052730 0.109859 0.141775 1.06631 7.67866 22.05801 0.104044 0.127058 -0.169581 4.63890 5.29987 20.50588 -0.052730 0.109859 0.141775 4.67155 2.72836 22.05801 0.104044 0.127058 -0.169581 1.69285 5.22627 20.58160 -0.084363 0.004777 0.038313 1.84986 2.56934 22.03579 0.073423 0.001485 0.020247 5.29808 0.27597 20.58160 -0.084363 0.004777 0.038313 5.45509 7.51964 22.03579 0.073423 0.001485 0.020247 3.18027 5.14570 23.00678 0.000565 -0.000681 0.046811 3.18205 2.79971 19.54803 0.045314 -0.042292 -0.041957 6.78551 0.19541 23.00678 0.000565 -0.000681 0.046811 6.78728 7.75000 19.54803 0.045314 -0.042292 -0.041957 1.35905 1.22616 17.19492 0.183873 -0.162589 -0.240645 5.85142 8.67443 13.39508 0.028267 -0.257417 -0.502288 4.96429 6.17645 17.19492 0.183873 -0.162589 -0.240645 2.24618 3.72414 13.39508 0.028267 -0.257417 -0.502288 2.33469 0.09726 16.61138 -0.194640 0.197217 -0.058848 4.87578 9.80333 13.97862 -0.120715 0.137470 -0.245256 5.93992 5.04756 16.61138 -0.194640 0.197217 -0.058848 1.27055 4.85303 13.97862 -0.120715 0.137470 -0.245256 1.51617 4.51888 16.87672 0.216667 0.118630 -0.098020 5.69430 5.38171 13.71328 0.123349 0.125786 -0.277892 5.12141 9.46917 16.87672 0.216667 0.118630 -0.098020 2.08906 0.43142 13.71328 0.123349 0.125786 -0.277892 2.18513 5.81929 17.47167 -0.028443 -0.119742 -0.124264 5.02534 4.08130 13.11833 0.007304 -0.135041 -0.287492 5.79037 0.86900 17.47167 -0.028443 -0.119742 -0.124264 1.42010 9.03159 13.11833 0.007304 -0.135041 -0.287492 0.98930 7.66266 16.53308 -0.225541 0.017342 -0.525519 6.22117 2.23793 14.05692 -0.143153 0.067054 -0.617552 4.59454 2.71236 16.53308 -0.225541 0.017342 -0.525519 2.61593 7.18823 14.05692 -0.143153 0.067054 -0.617552 0.26598 7.16896 15.18459 -0.031947 -0.395122 -0.664895 6.94449 2.73163 15.40541 -0.032540 -0.199906 -0.536986 3.87121 2.21866 15.18459 -0.031947 -0.395122 -0.664895 3.33926 7.68193 15.40541 -0.032540 -0.199906 -0.536986 0.73152 0.99196 19.78956 -0.021337 -0.015648 0.013936 0.62186 7.13426 22.74389 0.050414 -0.006523 0.120671 4.33676 5.94226 19.78956 -0.021337 -0.015648 0.013936 4.22710 2.18397 22.74389 0.050414 -0.006523 0.120671 1.85780 9.81998 20.11289 0.036958 -0.065049 -0.053426 1.91060 8.01683 22.44415 -0.143053 -0.075988 0.029757 5.46304 4.86969 20.11289 0.036958 -0.065049 -0.053426 5.51584 3.06654 22.44415 -0.143053 -0.075988 0.029757 0.89464 4.89856 20.06734 -0.022011 -0.029091 0.011319 1.03740 2.91403 22.46230 0.003697 -0.101140 -0.024874 4.49987 -0.05173 20.06734 -0.022011 -0.029091 0.011319 4.64264 7.86433 22.46230 0.003697 -0.101140 -0.024874 1.52989 6.15832 20.82136 0.025589 0.040051 0.018943 1.58835 1.75761 21.51182 -0.057124 0.025914 0.024088 5.13513 1.20803 20.82136 0.025589 0.040051 0.018943 5.19359 6.70790 21.51182 -0.057124 0.025914 0.024088 2.39497 5.15901 23.59429 -0.047629 -0.023784 0.006912 2.36482 2.66540 19.00727 -0.047899 0.043595 0.034064 6.00021 0.20872 23.59429 -0.047629 -0.023784 0.006912 5.97006 7.61570 19.00727 -0.047899 0.043595 0.034064 0.35276 0.20317 23.60386 0.021592 -0.018774 -0.034509 0.37435 7.70757 18.95907 0.069459 -0.000508 0.011526 3.95800 5.15346 23.60386 0.021592 -0.018774 -0.034509 3.97959 2.75727 18.95907 0.069459 -0.000508 0.011526 ----------------------------------------------------------------------------------- total drift: 0.001157 0.003016 -0.002349 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.7176905620 eV energy without entropy= -500.6498895445 energy(sigma->0) = -500.68379005 d Force =-0.3110882E-03[-0.129E-01, 0.123E-01] d Energy =-0.3396973E-03 0.286E-04 d Force = 0.3030161E+02[ 0.304E+02, 0.302E+02] d Ewald = 0.3030165E+02-0.417E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1118382E-02 (-0.4352248E+00) number of electron 320.0000007 magnetization augmentation part 24.2857293 magnetization free energy = -0.495770679173E+03 energy without entropy= -0.495702369634E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4260398E-01 (-0.8747917E-02) number of electron 320.0000007 magnetization augmentation part 24.4452461 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1113 0.1113 free energy = -0.495813283153E+03 energy without entropy= -0.495779840209E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.3022816E-01 (-0.7707419E-03) number of electron 320.0000007 magnetization augmentation part 24.2300339 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5934 1.1272 0.0596 free energy = -0.495783054994E+03 energy without entropy= -0.495716175313E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.3601945E-02 (-0.1590489E-02) number of electron 320.0000007 magnetization augmentation part 24.2988537 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4371 1.1511 0.0596 0.1005 free energy = -0.495779453049E+03 energy without entropy= -0.495713690636E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.6577596E-03 (-0.4577237E-02) number of electron 320.0000007 magnetization augmentation part 24.2971625 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8130 2.1924 0.9522 0.0595 0.0479 free energy = -0.495778795289E+03 energy without entropy= -0.495712392772E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1732856E-02 (-0.5195208E-03) number of electron 320.0000007 magnetization augmentation part 24.2968837 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8317 2.2855 0.8827 0.8827 0.0595 0.0478 free energy = -0.495777062433E+03 energy without entropy= -0.495709209773E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1155777E-04 (-0.2993812E-04) number of electron 320.0000007 magnetization augmentation part 24.2968266 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8125 2.3444 1.0288 1.0288 0.0595 0.0478 0.3654 free energy = -0.495777073991E+03 energy without entropy= -0.495709285716E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9989588E-05 (-0.8621921E-05) number of electron 320.0000007 magnetization augmentation part 24.2968266 magnetization free energy = -0.495777064001E+03 energy without entropy= -0.495709170182E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5779 2 -41.5779 3 -44.6516 4 -44.6516 5-100.0113 6 -96.3219 7-100.0113 8 -96.3215 9 -79.7727 10 -76.1227 11 -79.7727 12 -76.1227 13 -79.7917 14 -75.9704 15 -79.7917 16 -75.9703 17 -79.4330 18 -76.5068 19 -79.4330 20 -76.5068 21 -79.6096 22 -76.3541 23 -79.6096 24 -76.3543 25 -78.8441 26 -76.9859 27 -78.8441 28 -76.9860 29 -78.8833 30 -76.6572 31 -78.8833 32 -76.6572 33 -78.3603 34 -77.7292 35 -78.3604 36 -77.7292 37 -80.4757 38 -81.7869 39 -80.4757 40 -81.7869 41 -80.3638 42 -81.0540 43 -80.3638 44 -81.0540 45 -81.6163 46 -80.1229 47 -81.6163 48 -80.1229 49 -42.6831 50 -40.2572 51 -42.6831 52 -40.2573 53 -42.4236 54 -40.3796 55 -42.4236 56 -40.3795 57 -42.3864 58 -40.0533 59 -42.3864 60 -40.0533 61 -42.6757 62 -40.1449 63 -42.6757 64 -40.1449 65 -42.3446 66 -40.9400 67 -42.3446 68 -40.9399 69 -41.5809 70 -41.6896 71 -41.5810 72 -41.6895 73 -43.5380 74 -45.2745 75 -43.5380 76 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 15.29500 -0.076977 -0.026873 -1.347243 3.60523 4.95029 15.29500 -0.076977 -0.026873 -1.347243 6.76353 8.94158 21.15567 0.078222 0.109905 0.032140 3.15830 3.99128 21.15567 0.078222 0.109905 0.032140 3.21694 8.13799 18.38086 -0.175023 -0.086380 0.016531 3.99071 1.77351 12.34881 -0.468667 0.331201 -1.715942 6.82217 3.18770 18.38086 -0.175023 -0.086380 0.016531 0.38547 6.72381 12.34881 -0.468667 0.331201 -1.715942 0.70386 2.19959 18.68768 -0.087023 0.038405 0.048268 6.53042 7.73288 12.04996 0.467019 -0.285251 0.322847 4.30910 7.14988 18.68768 -0.087023 0.038405 0.048268 2.92519 2.78258 12.04996 0.467019 -0.285251 0.322847 3.16843 9.16361 19.48424 -0.000119 -0.237740 -0.016173 4.03060 0.75340 11.27865 0.006514 0.424522 0.521288 6.77366 4.21332 19.48424 -0.000119 -0.237740 -0.016173 0.42537 5.70369 11.27865 0.006514 0.424522 0.521288 3.51830 8.78292 17.09490 0.042112 0.144342 -0.183960 3.67347 1.12733 13.66933 -0.002962 -0.370798 1.394521 7.12353 3.83262 17.09490 0.042112 0.144342 -0.183960 0.06823 6.07763 13.66933 -0.002962 -0.370798 1.394521 1.90924 7.42688 18.31248 0.180024 0.052597 0.087754 5.31508 2.45511 12.46706 0.086529 0.075522 0.461591 5.51447 2.47658 18.31248 0.180024 0.052597 0.087754 1.70985 7.40541 12.46706 0.086529 0.075522 0.461591 1.58847 0.70781 16.38946 0.048593 0.078102 0.531468 5.62200 9.19278 14.20054 0.059138 0.089001 0.709026 5.19370 5.65810 16.38946 0.048593 0.078102 0.531468 2.01677 4.24249 14.20054 0.059138 0.089001 0.709026 2.37590 5.00233 16.95806 -0.159715 0.051483 0.471022 4.83457 4.89826 13.63194 -0.112812 -0.016921 0.662781 5.98113 0.05203 16.95806 -0.159715 0.051483 0.471022 1.22934 9.84856 13.63194 -0.112812 -0.016921 0.662781 0.40072 7.92713 15.79183 0.261052 0.183611 1.029788 6.80975 1.97346 14.79817 0.108454 0.082465 0.958143 4.00595 2.97683 15.79183 0.261052 0.183611 1.029788 3.20452 6.92376 14.79817 0.108454 0.082465 0.958143 1.03624 0.34626 20.50545 0.014916 0.075875 0.097805 1.06756 7.67231 22.05594 0.051601 0.092276 -0.130044 4.64148 5.29656 20.50545 0.014916 0.075875 0.097805 4.67280 2.72202 22.05594 0.051601 0.092276 -0.130044 1.69324 5.22634 20.57955 -0.041471 0.009858 0.048569 1.84429 2.57101 22.04050 0.071464 0.015099 0.015315 5.29848 0.27604 20.57955 -0.041471 0.009858 0.048569 5.44953 7.52130 22.04050 0.071464 0.015099 0.015315 3.18090 5.14531 23.00734 -0.006238 -0.006759 -0.014948 3.18315 2.79690 19.54629 0.015184 -0.029542 0.007630 6.78613 0.19502 23.00734 -0.006238 -0.006759 -0.014948 6.78839 7.74720 19.54629 0.015184 -0.029542 0.007630 1.35905 1.22616 17.19492 0.179239 -0.159034 -0.238314 5.85142 8.67443 13.39508 0.027012 -0.255588 -0.499831 4.96429 6.17645 17.19492 0.179239 -0.159034 -0.238314 2.24618 3.72414 13.39508 0.027012 -0.255588 -0.499831 2.33469 0.09726 16.61138 -0.186470 0.191858 -0.062735 4.87578 9.80333 13.97862 -0.119713 0.135881 -0.243868 5.93992 5.04756 16.61138 -0.186470 0.191858 -0.062735 1.27055 4.85303 13.97862 -0.119713 0.135881 -0.243868 1.51617 4.51888 16.87672 0.201747 0.109972 -0.098804 5.69430 5.38171 13.71328 0.122274 0.125061 -0.276846 5.12141 9.46917 16.87672 0.201747 0.109972 -0.098804 2.08906 0.43142 13.71328 0.122274 0.125061 -0.276846 2.18513 5.81929 17.47167 -0.024371 -0.128693 -0.133781 5.02534 4.08130 13.11833 0.007462 -0.133503 -0.286258 5.79037 0.86900 17.47167 -0.024371 -0.128693 -0.133781 1.42010 9.03159 13.11833 0.007462 -0.133503 -0.286258 0.98930 7.66266 16.53308 -0.225162 0.019197 -0.528806 6.22117 2.23793 14.05692 -0.140132 0.065159 -0.613547 4.59454 2.71236 16.53308 -0.225162 0.019197 -0.528806 2.61593 7.18823 14.05692 -0.140132 0.065159 -0.613547 0.26598 7.16896 15.18459 -0.032164 -0.393647 -0.662600 6.94449 2.73163 15.40541 -0.030626 -0.195797 -0.529573 3.87121 2.21866 15.18459 -0.032164 -0.393647 -0.662600 3.33926 7.68193 15.40541 -0.030626 -0.195797 -0.529573 0.73260 0.98850 19.78995 -0.031781 -0.006504 0.011022 0.62734 7.12592 22.74475 0.052575 0.020597 0.078558 4.33784 5.93879 19.78995 -0.031781 -0.006504 0.011022 4.23258 2.17562 22.74475 0.052575 0.020597 0.078558 1.86217 9.81819 20.10768 -0.025920 -0.034599 -0.009425 1.90761 8.01598 22.44457 -0.102183 -0.056952 0.031738 5.46741 4.86789 20.10768 -0.025920 -0.034599 -0.009425 5.51285 3.06568 22.44457 -0.102183 -0.056952 0.031738 0.89879 4.90549 20.05778 -0.045643 -0.058260 0.004805 1.03053 2.91683 22.46448 0.021187 -0.097415 -0.032065 4.50402 -0.04481 20.05778 -0.045643 -0.058260 0.004805 4.63576 7.86713 22.46448 0.021187 -0.097415 -0.032065 1.52980 6.15632 20.82634 0.028093 0.055374 0.024795 1.58172 1.76163 21.51455 -0.048039 0.008580 0.017852 5.13503 1.20603 20.82634 0.028093 0.055374 0.024795 5.18695 6.71193 21.51455 -0.048039 0.008580 0.017852 2.39393 5.16478 23.59155 -0.056264 -0.025941 0.030143 2.36604 2.66620 19.00561 -0.075361 0.035105 0.022710 5.99917 0.21449 23.59155 -0.056264 -0.025941 0.030143 5.97127 7.61650 19.00561 -0.075361 0.035105 0.022710 0.35295 0.20462 23.60358 0.039695 -0.016874 -0.004249 0.37335 7.70658 18.95646 0.104728 0.002023 -0.009097 3.95818 5.15492 23.60358 0.039695 -0.016874 -0.004249 3.97859 2.75628 18.95646 0.104728 0.002023 -0.009097 ----------------------------------------------------------------------------------- total drift: 0.003936 0.001847 0.002888 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.7210123895 eV energy without entropy= -500.6531185699 energy(sigma->0) = -500.68706548 d Force = 0.3292640E-02[-0.411E-04, 0.663E-02] d Energy = 0.3321828E-02-0.292E-04 d Force =-0.1555435E+02[-0.155E+02,-0.156E+02] d Ewald =-0.1555436E+02 0.737E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3397303E-02 (-0.7652696E-01) number of electron 320.0000005 magnetization augmentation part 24.2993508 magnetization free energy = -0.495780471294E+03 energy without entropy= -0.495712972633E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.9687943E-02 (-0.1536722E-02) number of electron 320.0000005 magnetization augmentation part 24.2196376 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0879 0.0879 free energy = -0.495790159237E+03 energy without entropy= -0.495724386747E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.7951440E-02 (-0.2760753E-02) number of electron 320.0000005 magnetization augmentation part 24.3166102 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5989 1.1409 0.0568 free energy = -0.495782207797E+03 energy without entropy= -0.495716166720E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.4816969E-03 (-0.4266717E-04) number of electron 320.0000005 magnetization augmentation part 24.2902616 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6096 1.2080 0.0566 0.5642 free energy = -0.495781726100E+03 energy without entropy= -0.495713660299E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.1909937E-02 (-0.9627897E-03) number of electron 320.0000005 magnetization augmentation part 24.2913044 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7504 1.8898 1.0081 0.0567 0.0470 free energy = -0.495783636037E+03 energy without entropy= -0.495717196397E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1907723E-02 (-0.3923492E-03) number of electron 320.0000005 magnetization augmentation part 24.3015777 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7999 2.1488 0.8736 0.8736 0.0566 0.0471 free energy = -0.495781728314E+03 energy without entropy= -0.495714412321E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.4711871E-04 (-0.5086159E-05) number of electron 320.0000005 magnetization augmentation part 24.2935552 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7995 2.2920 0.9807 0.9807 0.4398 0.0566 0.0471 free energy = -0.495781681195E+03 energy without entropy= -0.495713828273E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.2778772E-05 (-0.1508603E-05) number of electron 320.0000005 magnetization augmentation part 24.2935552 magnetization free energy = -0.495781683974E+03 energy without entropy= -0.495713751919E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5777 2 -41.5777 3 -44.6463 4 -44.6463 5-100.0170 6 -96.3202 7-100.0170 8 -96.3203 9 -79.7788 10 -76.1207 11 -79.7788 12 -76.1204 13 -79.7938 14 -75.9685 15 -79.7938 16 -75.9688 17 -79.4286 18 -76.5058 19 -79.4286 20 -76.5058 21 -79.6247 22 -76.3525 23 -79.6247 24 -76.3525 25 -78.8421 26 -76.9859 27 -78.8421 28 -76.9859 29 -78.8837 30 -76.6567 31 -78.8837 32 -76.6567 33 -78.3632 34 -77.7299 35 -78.3633 36 -77.7298 37 -80.4818 38 -81.7855 39 -80.4818 40 -81.7855 41 -80.3627 42 -81.0528 43 -80.3627 44 -81.0528 45 -81.6150 46 -80.1182 47 -81.6150 48 -80.1182 49 -42.6824 50 -40.2567 51 -42.6824 52 -40.2568 53 -42.4193 54 -40.3793 55 -42.4193 56 -40.3793 57 -42.3855 58 -40.0530 59 -42.3855 60 -40.0530 61 -42.6774 62 -40.1444 63 -42.6774 64 -40.1444 65 -42.3494 66 -40.9397 67 -42.3495 68 -40.9396 69 -41.5823 70 -41.6898 71 -41.5824 72 -41.6898 73 -43.5387 74 -45.2611 75 -43.5387 76 -45.2611 77 -43.4454 78 -45.2256 79 -43.4454 80 -45.2256 81 -43.3537 82 -44.8317 83 -43.3537 84 -44.8317 85 -44.1886 86 -44.1085 87 -44.1886 88 -44.1085 89 -45.2174 90 -43.5214 91 -45.2174 92 -43.5214 93 -45.2311 94 -43.3962 95 -45.2311 96 -43.3962 E-fermi : -2.2379 XC(G=0): -4.4430 alpha+bet : -3.1374 Fermi energy: -2.2378516525 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4067 2.00000 2 -28.3948 2.00000 3 -26.3899 2.00000 4 -26.3524 2.00000 5 -26.1978 2.00000 6 -26.1688 2.00000 7 -25.6474 2.00000 8 -25.6428 2.00000 9 -25.1966 2.00000 10 -25.1086 2.00000 11 -24.9602 2.00000 12 -24.9412 2.00000 13 -24.8273 2.00000 14 -24.8161 2.00000 15 -24.7681 2.00000 16 -24.7523 2.00000 17 -24.2729 2.00000 18 -24.2706 2.00000 19 -24.2424 2.00000 20 -24.1859 2.00000 21 -24.1471 2.00000 22 -24.0849 2.00000 23 -23.5701 2.00000 24 -23.4994 2.00000 25 -23.4771 2.00000 26 -23.4606 2.00000 27 -22.9971 2.00000 28 -22.9846 2.00000 29 -22.3544 2.00000 30 -22.3480 2.00000 31 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 15.29500 -0.076438 -0.025845 -1.347416 3.60523 4.95029 15.29500 -0.076438 -0.025845 -1.347416 6.76370 8.94304 21.15575 0.077468 0.106038 0.032408 3.15847 3.99275 21.15575 0.077468 0.106038 0.032408 3.21615 8.13701 18.38247 -0.109792 -0.018943 -0.033455 3.99071 1.77351 12.34881 -0.466926 0.331379 -1.711286 6.82139 3.18672 18.38247 -0.109792 -0.018943 -0.033455 0.38547 6.72381 12.34881 -0.466926 0.331379 -1.711286 0.70478 2.20023 18.68849 -0.089284 0.033130 0.037820 6.53042 7.73288 12.04996 0.463184 -0.281838 0.320186 4.31002 7.15052 18.68849 -0.089284 0.033130 0.037820 2.92519 2.78258 12.04996 0.463184 -0.281838 0.320186 3.16721 9.16106 19.48739 0.001382 -0.231582 -0.018849 4.03060 0.75340 11.27865 0.006147 0.420572 0.515981 6.77244 4.21077 19.48739 0.001382 -0.231582 -0.018849 0.42537 5.70369 11.27865 0.006147 0.420572 0.515981 3.51728 8.78477 17.09573 0.020501 0.097074 -0.106026 3.67347 1.12733 13.66933 -0.003046 -0.371043 1.396054 7.12251 3.83448 17.09573 0.020501 0.097074 -0.106026 0.06823 6.07763 13.66933 -0.003046 -0.371043 1.396054 1.91035 7.42493 18.31504 0.140777 0.035587 0.073943 5.31508 2.45511 12.46706 0.087654 0.075851 0.460791 5.51558 2.47463 18.31504 0.140777 0.035587 0.073943 1.70985 7.40541 12.46706 0.087654 0.075851 0.460791 1.58847 0.70781 16.38946 0.043010 0.082063 0.530553 5.62200 9.19278 14.20054 0.059321 0.088974 0.709101 5.19370 5.65810 16.38946 0.043010 0.082063 0.530553 2.01677 4.24249 14.20054 0.059321 0.088974 0.709101 2.37590 5.00233 16.95806 -0.158636 0.052456 0.469954 4.83457 4.89826 13.63194 -0.112727 -0.017106 0.662740 5.98113 0.05203 16.95806 -0.158636 0.052456 0.469954 1.22934 9.84856 13.63194 -0.112727 -0.017106 0.662740 0.40072 7.92713 15.79183 0.263112 0.183932 1.033267 6.80975 1.97346 14.79817 0.108479 0.082752 0.959048 4.00595 2.97683 15.79183 0.263112 0.183932 1.033267 3.20452 6.92376 14.79817 0.108479 0.082752 0.959048 1.03541 0.34812 20.50642 0.004326 0.081775 0.096822 1.06753 7.67543 22.05563 0.012937 0.049477 -0.101343 4.64065 5.29841 20.50642 0.004326 0.081775 0.096822 4.67277 2.72513 22.05563 0.012937 0.049477 -0.101343 1.69275 5.22639 20.58071 -0.067581 0.009213 0.037719 1.84694 2.57052 22.03888 0.064203 -0.002716 0.010190 5.29799 0.27610 20.58071 -0.067581 0.009213 0.037719 5.45218 7.52081 22.03888 0.064203 -0.002716 0.010190 3.18061 5.14540 23.00701 -0.008964 -0.002460 0.029946 3.18287 2.79770 19.54700 0.038975 -0.033505 -0.031061 6.78585 0.19510 23.00701 -0.008964 -0.002460 0.029946 6.78810 7.74799 19.54700 0.038975 -0.033505 -0.031061 1.35905 1.22616 17.19492 0.180619 -0.159623 -0.239886 5.85142 8.67443 13.39508 0.026837 -0.255633 -0.499783 4.96429 6.17645 17.19492 0.180619 -0.159623 -0.239886 2.24618 3.72414 13.39508 0.026837 -0.255633 -0.499783 2.33469 0.09726 16.61138 -0.183768 0.189332 -0.059862 4.87578 9.80333 13.97862 -0.119803 0.136033 -0.243869 5.93992 5.04756 16.61138 -0.183768 0.189332 -0.059862 1.27055 4.85303 13.97862 -0.119803 0.136033 -0.243869 1.51617 4.51888 16.87672 0.200097 0.109663 -0.096956 5.69430 5.38171 13.71328 0.122491 0.125122 -0.276747 5.12141 9.46917 16.87672 0.200097 0.109663 -0.096956 2.08906 0.43142 13.71328 0.122491 0.125122 -0.276747 2.18513 5.81929 17.47167 -0.024592 -0.132810 -0.134456 5.02534 4.08130 13.11833 0.007498 -0.133286 -0.286319 5.79037 0.86900 17.47167 -0.024592 -0.132810 -0.134456 1.42010 9.03159 13.11833 0.007498 -0.133286 -0.286319 0.98930 7.66266 16.53308 -0.227503 0.018981 -0.532922 6.22117 2.23793 14.05692 -0.140283 0.065429 -0.613694 4.59454 2.71236 16.53308 -0.227503 0.018981 -0.532922 2.61593 7.18823 14.05692 -0.140283 0.065429 -0.613694 0.26598 7.16896 15.18459 -0.032077 -0.395039 -0.663016 6.94449 2.73163 15.40541 -0.030490 -0.195266 -0.529507 3.87121 2.21866 15.18459 -0.032077 -0.395039 -0.663016 3.33926 7.68193 15.40541 -0.030490 -0.195266 -0.529507 0.73194 0.98973 19.78990 -0.026328 -0.008595 0.015340 0.62575 7.12918 22.74509 0.071497 0.042396 0.043918 4.33718 5.94002 19.78990 -0.026328 -0.008595 0.015340 4.23099 2.17888 22.74509 0.071497 0.042396 0.043918 1.86034 9.81857 20.10953 -0.011987 -0.037990 -0.017059 1.90787 8.01582 22.44468 -0.076277 -0.042686 0.040289 5.46557 4.86827 20.10953 -0.011987 -0.037990 -0.017059 5.51311 3.06553 22.44468 -0.076277 -0.042686 0.040289 0.89687 4.90244 20.06136 -0.025995 -0.040220 0.015583 1.03325 2.91499 22.46341 0.011870 -0.089769 -0.022706 4.50211 -0.04785 20.06136 -0.025995 -0.040220 0.015583 4.63848 7.86528 22.46341 0.011870 -0.089769 -0.022706 1.53006 6.15752 20.82470 0.024627 0.039542 0.019322 1.58377 1.76022 21.51369 -0.040339 0.021107 0.021678 5.13530 1.20723 20.82470 0.024627 0.039542 0.019322 5.18901 6.71051 21.51369 -0.040339 0.021107 0.021678 2.39385 5.16243 23.59282 -0.035271 -0.025467 0.009293 2.36496 2.66620 19.00641 -0.048482 0.040006 0.032914 5.99908 0.21214 23.59282 -0.035271 -0.025467 0.009293 5.97020 7.61649 19.00641 -0.048482 0.040006 0.032914 0.35321 0.20394 23.60365 0.020935 -0.017509 -0.022697 0.37459 7.70696 18.95735 0.058642 0.001050 0.014056 3.95845 5.15424 23.60365 0.020935 -0.017509 -0.022697 3.97983 2.75667 18.95735 0.058642 0.001050 0.014056 ----------------------------------------------------------------------------------- total drift: -0.001751 0.001135 -0.002293 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.7262541705 eV energy without entropy= -500.6583221156 energy(sigma->0) = -500.69228814 d Force = 0.5232321E-02[ 0.454E-02, 0.592E-02] d Energy = 0.5241781E-02-0.946E-05 d Force = 0.6338959E+01[ 0.634E+01, 0.634E+01] d Ewald = 0.6338960E+01-0.874E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005242 1 .order -0.005232 -0.005924 -0.004541 (g-gl).g = 0.326E-01 g.g = 0.343E-01 gl.gl = 0.626E-01 g(Force) = 0.343E-01 g(Stress)= 0.000E+00 ortho = 0.170E-03 gamma = 0.52065 trial = 0.17208 opt step = 0.68832 (harmonic = 0.73722) maximal distance =0.01432098 next E = -500.733701 (d E = -0.01269) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5286712E-02 (-0.6899473E+00) number of electron 320.0000002 magnetization augmentation part 24.3006915 magnetization free energy = -0.495776394483E+03 energy without entropy= -0.495709567522E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.5179028E-01 (-0.1363055E-01) number of electron 320.0000002 magnetization augmentation part 24.1806180 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1931 0.1931 free energy = -0.495828184762E+03 energy without entropy= -0.495769927435E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2942254E-01 (-0.1454830E-01) number of electron 320.0000002 magnetization augmentation part 24.3846983 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6168 1.1525 0.0811 free energy = -0.495798762218E+03 energy without entropy= -0.495746257150E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.4865844E-02 (-0.6372532E-03) number of electron 320.0000002 magnetization augmentation part 24.2238866 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5145 1.1785 0.2890 0.0761 free energy = -0.495793896375E+03 energy without entropy= -0.495727110435E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.5971362E-02 (-0.5902676E-02) number of electron 320.0000002 magnetization augmentation part 24.2393921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6864 1.6257 0.9972 0.0776 0.0453 free energy = -0.495799867737E+03 energy without entropy= -0.495739008022E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.4014634E-02 (-0.6783027E-02) number of electron 320.0000002 magnetization augmentation part 24.3717270 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7393 2.0778 0.9556 0.5411 0.0765 0.0454 free energy = -0.495795853103E+03 energy without entropy= -0.495741262393E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.8469954E-02 (-0.8521615E-04) number of electron 320.0000002 magnetization augmentation part 24.2876988 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7863 2.2156 0.8555 0.8555 0.6691 0.0765 0.0454 free energy = -0.495787383149E+03 energy without entropy= -0.495719818010E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1430657E-03 (-0.2761215E-04) number of electron 320.0000002 magnetization augmentation part 24.2957104 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7674 2.2802 0.9652 0.9652 0.6549 0.3847 0.0765 0.0454 free energy = -0.495787526215E+03 energy without entropy= -0.495720339150E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.4287192E-04 (-0.5740497E-05) number of electron 320.0000002 magnetization augmentation part 24.2929535 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8151 2.3479 1.1559 1.1559 0.6971 0.6971 0.0765 0.0454 0.3451 free energy = -0.495787483343E+03 energy without entropy= -0.495720129223E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.5539427E-05 (-0.1284360E-05) number of electron 320.0000002 magnetization augmentation part 24.2929535 magnetization free energy = -0.495787477803E+03 energy without entropy= -0.495719525105E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5805 2 -41.5805 3 -44.6302 4 -44.6302 5-100.0344 6 -96.3158 7-100.0344 8 -96.3160 9 -79.7983 10 -76.1153 11 -79.7983 12 -76.1151 13 -79.8020 14 -75.9619 15 -79.8020 16 -75.9623 17 -79.4194 18 -76.5038 19 -79.4194 20 -76.5041 21 -79.6724 22 -76.3477 23 -79.6724 24 -76.3476 25 -78.8408 26 -76.9864 27 -78.8407 28 -76.9864 29 -78.8889 30 -76.6557 31 -78.8889 32 -76.6557 33 -78.3746 34 -77.7336 35 -78.3746 36 -77.7336 37 -80.5031 38 -81.7803 39 -80.5031 40 -81.7803 41 -80.3600 42 -81.0494 43 -80.3600 44 -81.0494 45 -81.6102 46 -80.1065 47 -81.6102 48 -80.1065 49 -42.6860 50 -40.2560 51 -42.6859 52 -40.2559 53 -42.4129 54 -40.3792 55 -42.4129 56 -40.3792 57 -42.3876 58 -40.0520 59 -42.3876 60 -40.0520 61 -42.6880 62 -40.1427 63 -42.6880 64 -40.1427 65 -42.3675 66 -40.9414 67 -42.3676 68 -40.9413 69 -41.5894 70 -41.6938 71 -41.5895 72 -41.6937 73 -43.5462 74 -45.2170 75 -43.5462 76 -45.2170 77 -43.4836 78 -45.2492 79 -43.4836 80 -45.2492 81 -43.3258 82 -44.8424 83 -43.3258 84 -44.8424 85 -44.1809 86 -44.0865 87 -44.1809 88 -44.0865 89 -45.1841 90 -43.4909 91 -45.1841 92 -43.4909 93 -45.2023 94 -43.3637 95 -45.2023 96 -43.3638 E-fermi : -2.2331 XC(G=0): -4.4522 alpha+bet : -3.1374 Fermi energy: -2.2330559074 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4143 2.00000 2 -28.4023 2.00000 3 -26.3807 2.00000 4 -26.3447 2.00000 5 -26.1761 2.00000 6 -26.1490 2.00000 7 -25.6500 2.00000 8 -25.6446 2.00000 9 -25.2063 2.00000 10 -25.1147 2.00000 11 -24.9561 2.00000 12 -24.9364 2.00000 13 -24.8232 2.00000 14 -24.8119 2.00000 15 -24.7373 2.00000 16 -24.7245 2.00000 17 -24.3078 2.00000 18 -24.3024 2.00000 19 -24.2313 2.00000 20 -24.1931 2.00000 21 -24.1414 2.00000 22 -24.0919 2.00000 23 -23.5702 2.00000 24 -23.5026 2.00000 25 -23.4783 2.00000 26 -23.4605 2.00000 27 -23.0082 2.00000 28 -22.9952 2.00000 29 -22.3578 2.00000 30 -22.3513 2.00000 31 -21.6972 2.00000 32 -21.6347 2.00000 33 -21.4006 2.00000 34 -21.3272 2.00000 35 -20.8037 2.00000 36 -20.6925 2.00000 37 -20.5749 2.00000 38 -20.5707 2.00000 39 -20.3723 2.00000 40 -20.3640 2.00000 41 -14.6953 2.00000 42 -14.3941 2.00000 43 -14.2258 2.00000 44 -14.2149 2.00000 45 -14.0166 2.00000 46 -13.9916 2.00000 47 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is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1289850 Edisp (eV): -4.94646 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 76935.57255 76893.96027-83243.35287 -263.32172 1013.34863 389.57806 Hartree 81744.52407 81955.81711-75925.42604 -146.80807 475.09847 198.34136 E(xc) -1467.89353 -1470.02866 -1470.57192 -0.77220 3.08524 0.88980 Local ************************154888.93668 378.06600 -1341.38417 -533.12338 n-local -844.36659 -844.68960 -848.35384 1.20898 4.58024 1.41984 augment 207.15501 213.85019 214.86116 2.22101 -10.01675 -3.81518 Kinetic 6062.95877 6158.62671 6174.28045 29.68011 -146.99649 -53.35140 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.69277 -6.95737 -6.23367 0.01884 0.16111 0.04707 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5.51891 2.46878 18.32273 0.018612 -0.019912 0.032422 1.70985 7.40541 12.46706 0.093204 0.077830 0.460339 1.58847 0.70781 16.38946 0.026018 0.094118 0.528544 5.62200 9.19278 14.20054 0.060101 0.088644 0.711370 5.19370 5.65810 16.38946 0.026018 0.094118 0.528544 2.01677 4.24249 14.20054 0.060101 0.088644 0.711370 2.37590 5.00233 16.95806 -0.155180 0.056451 0.466821 4.83457 4.89826 13.63194 -0.113491 -0.017752 0.664340 5.98113 0.05203 16.95806 -0.155180 0.056451 0.466821 1.22934 9.84856 13.63194 -0.113491 -0.017752 0.664340 0.40072 7.92713 15.79183 0.269421 0.185133 1.044902 6.80975 1.97346 14.79817 0.108880 0.083036 0.963044 4.00595 2.97683 15.79183 0.269421 0.185133 1.044902 3.20452 6.92376 14.79817 0.108880 0.083036 0.963044 1.03292 0.35369 20.50933 -0.027847 0.101586 0.091215 1.06743 7.68477 22.05469 -0.100820 -0.073165 -0.017257 4.63816 5.30398 20.50933 -0.027847 0.101586 0.091215 4.67266 2.73447 22.05469 -0.100820 -0.073165 -0.017257 1.69128 5.22656 20.58420 -0.147496 0.007351 0.003933 1.85491 2.56904 22.03403 0.046110 -0.059807 -0.009252 5.29651 0.27627 20.58420 -0.147496 0.007351 0.003933 5.46014 7.51934 22.03403 0.046110 -0.059807 -0.009252 3.17977 5.14567 23.00601 -0.018882 0.008073 0.165369 3.18202 2.80007 19.54913 0.108306 -0.044846 -0.144945 6.78500 0.19537 23.00601 -0.018882 0.008073 0.165369 6.78726 7.75037 19.54913 0.108306 -0.044846 -0.144945 1.35905 1.22616 17.19492 0.184649 -0.161214 -0.244272 5.85142 8.67443 13.39508 0.026783 -0.256371 -0.500641 4.96429 6.17645 17.19492 0.184649 -0.161214 -0.244272 2.24618 3.72414 13.39508 0.026783 -0.256371 -0.500641 2.33469 0.09726 16.61138 -0.175922 0.181785 -0.051457 4.87578 9.80333 13.97862 -0.120789 0.136938 -0.244400 5.93992 5.04756 16.61138 -0.175922 0.181785 -0.051457 1.27055 4.85303 13.97862 -0.120789 0.136938 -0.244400 1.51617 4.51888 16.87672 0.194862 0.108581 -0.091697 5.69430 5.38171 13.71328 0.123304 0.125562 -0.276884 5.12141 9.46917 16.87672 0.194862 0.108581 -0.091697 2.08906 0.43142 13.71328 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0.064664 5.46007 4.86940 20.11509 0.029636 -0.048583 -0.039904 5.51388 3.06505 22.44501 -0.000988 -0.002543 0.064664 0.89112 4.89330 20.07210 0.034996 0.015945 0.048255 1.04141 2.90945 22.46019 -0.016699 -0.066809 0.006193 4.49636 -0.05700 20.07210 0.034996 0.015945 0.048255 4.64665 7.85974 22.46019 -0.016699 -0.066809 0.006193 1.53087 6.16112 20.81978 0.013859 -0.010481 0.003341 1.58995 1.75596 21.51111 -0.016439 0.060031 0.034112 5.13610 1.21083 20.81978 0.013859 -0.010481 0.003341 5.19518 6.70625 21.51111 -0.016439 0.060031 0.034112 2.39360 5.15538 23.59661 0.029246 -0.023375 -0.055112 2.36174 2.66618 19.00882 0.031642 0.055116 0.063454 5.99884 0.20509 23.59661 0.029246 -0.023375 -0.055112 5.96697 7.61648 19.00882 0.031642 0.055116 0.063454 0.35399 0.20191 23.60386 -0.035620 -0.019116 -0.078084 0.37831 7.70811 18.96002 -0.078089 -0.001938 0.082244 3.95923 5.15221 23.60386 -0.035620 -0.019116 -0.078084 3.98354 2.75782 18.96002 -0.078089 -0.001938 0.082244 ----------------------------------------------------------------------------------- total drift: -0.002443 0.000921 -0.017921 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.7339426653 eV energy without entropy= -500.6659899675 energy(sigma->0) = -500.69996632 d Force = 0.7492501E-02[ 0.136E-02, 0.136E-01] d Energy = 0.7688495E-02-0.196E-03 d Force = 0.1905458E+02[ 0.191E+02, 0.190E+02] d Ewald = 0.1905465E+02-0.654E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4780777E-02 (-0.1992458E+00) number of electron 320.0000000 magnetization augmentation part 24.3022114 magnetization free energy = -0.495792264119E+03 energy without entropy= -0.495725239853E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2778542E-01 (-0.3757951E-02) number of electron 320.0000000 magnetization augmentation part 24.1881078 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1027 0.1027 free energy = -0.495820049544E+03 energy without entropy= -0.495760014201E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2440367E-01 (-0.3961027E-02) number of electron 320.0000000 magnetization augmentation part 24.3147914 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5547 1.0353 0.0742 free energy = -0.495795645873E+03 energy without entropy= -0.495729945330E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.7592339E-02 (-0.3069122E-02) number of electron 320.0000000 magnetization augmentation part 24.2769839 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4193 1.1278 0.0777 0.0524 free energy = -0.495803238212E+03 energy without entropy= -0.495740946011E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.7998335E-02 (-0.2388034E-02) number of electron 320.0000000 magnetization augmentation part 24.2782103 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7418 1.8689 0.9747 0.0745 0.0491 free energy = -0.495795239876E+03 energy without entropy= -0.495726875540E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.6203750E-03 (-0.1835092E-03) number of electron 320.0000000 magnetization augmentation part 24.3203023 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7609 2.1433 0.9380 0.6000 0.0742 0.0490 free energy = -0.495795860251E+03 energy without entropy= -0.495730976765E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.8710263E-03 (-0.1583719E-04) number of electron 320.0000000 magnetization augmentation part 24.2876726 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7922 2.2277 0.9357 0.9357 0.5308 0.0742 0.0490 free energy = -0.495794989225E+03 energy without entropy= -0.495727052684E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1474883E-04 (-0.3938577E-05) number of electron 320.0000000 magnetization augmentation part 24.2920469 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7865 2.2421 1.0508 1.0508 0.6002 0.0742 0.0490 0.4383 free energy = -0.495794974476E+03 energy without entropy= -0.495727329672E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.9028736E-07 (-0.7833467E-06) number of electron 320.0000000 magnetization augmentation part 24.2920469 magnetization free energy = -0.495794974567E+03 energy without entropy= -0.495727375537E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5838 2 -41.5837 3 -44.6290 4 -44.6290 5-100.0328 6 -96.3154 7-100.0328 8 -96.3151 9 -79.7869 10 -76.1134 11 -79.7869 12 -76.1136 13 -79.8021 14 -75.9604 15 -79.8021 16 -75.9600 17 -79.4453 18 -76.5034 19 -79.4453 20 -76.5034 21 -79.6600 22 -76.3472 23 -79.6599 24 -76.3470 25 -78.8447 26 -76.9887 27 -78.8447 28 -76.9887 29 -78.8927 30 -76.6572 31 -78.8927 32 -76.6572 33 -78.3788 34 -77.7403 35 -78.3787 36 -77.7404 37 -80.5123 38 -81.7804 39 -80.5123 40 -81.7804 41 -80.3621 42 -81.0456 43 -80.3621 44 -81.0456 45 -81.6136 46 -80.0996 47 -81.6136 48 -80.0996 49 -42.6881 50 -40.2572 51 -42.6881 52 -40.2571 53 -42.4200 54 -40.3809 55 -42.4200 56 -40.3808 57 -42.3966 58 -40.0529 59 -42.3966 60 -40.0530 61 -42.6878 62 -40.1433 63 -42.6878 64 -40.1434 65 -42.3716 66 -40.9457 67 -42.3715 68 -40.9457 69 -41.5926 70 -41.7032 71 -41.5926 72 -41.7033 73 -43.5505 74 -45.2306 75 -43.5505 76 -45.2306 77 -43.4817 78 -45.2394 79 -43.4817 80 -45.2394 81 -43.3352 82 -44.8356 83 -43.3352 84 -44.8356 85 -44.1836 86 -44.0863 87 -44.1836 88 -44.0863 89 -45.1982 90 -43.4811 91 -45.1982 92 -43.4811 93 -45.2167 94 -43.3774 95 -45.2167 96 -43.3774 E-fermi : -2.2311 XC(G=0): -4.4494 alpha+bet : -3.1374 Fermi energy: -2.2310763453 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4274 2.00000 2 -28.4155 2.00000 3 -26.3867 2.00000 4 -26.3501 2.00000 5 -26.1871 2.00000 6 -26.1592 2.00000 7 -25.6511 2.00000 8 -25.6460 2.00000 9 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-------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 76925.00670 76883.12317-83229.44315 -260.57897 1009.41156 388.77143 Hartree 81738.63224 81949.69479-75915.82121 -145.96117 474.15932 198.48550 E(xc) -1467.96783 -1470.10177 -1470.64493 -0.76655 3.07739 0.89031 Local ************************154865.72800 375.02818 -1337.43967 -532.83937 n-local -844.69970 -844.92278 -848.44700 1.23575 4.49334 1.36722 augment 207.22830 213.94063 214.93529 2.19277 -9.96330 -3.79618 Kinetic 6063.75841 6159.60039 6174.83151 29.23284 -146.18071 -53.07786 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.68737 -6.95519 -6.23041 0.01811 0.15921 0.04785 ------------------------------------------------------------------------------------- Total 1.26841 -0.02717 -2.35324 0.40097 -2.28287 -0.15111 in kB 1.09489 -0.02345 -2.03133 0.34611 -1.97057 -0.13044 external pressure = -0.32 kB Pullay stress = 0.00 kB VOLUME and 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-.229E+03 0.742E+02 0.384E+01 0.234E+03 -.653E+01 -.932E-01 -.476E+01 -.588E-03 -.162E-03 -.363E-03 -.361E+02 0.282E+01 -.249E+02 0.423E+02 -.318E+01 0.205E+02 -.622E+01 0.341E+00 0.441E+01 0.189E-03 0.548E-04 0.490E-02 ----------------------------------------------------------------------------------------------- 0.564E+02 -.169E+02 -.131E+03 -.104E-11 -.564E-13 0.291E-12 -.564E+02 0.169E+02 0.130E+03 -.128E-01 0.107E-01 0.134E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 15.29500 -0.075110 -0.024645 -1.352309 3.60523 4.95029 15.29500 -0.075110 -0.024645 -1.352309 6.76533 8.95058 21.15649 0.059396 0.077592 0.018860 3.16009 4.00029 21.15649 0.059396 0.077592 0.018860 3.21372 8.13492 18.38743 0.055809 0.058730 -0.068458 3.99071 1.77351 12.34881 -0.471273 0.330684 -1.738638 6.81895 3.18463 18.38743 0.055809 0.058730 -0.068458 0.38547 6.72381 12.34881 -0.471273 0.330684 -1.738638 0.70768 2.20322 18.69212 -0.064933 0.013435 -0.026777 6.53042 7.73288 12.04996 0.468444 -0.286405 0.329030 4.31292 7.15352 18.69212 -0.064933 0.013435 -0.026777 2.92519 2.78258 12.04996 0.468444 -0.286405 0.329030 3.16192 9.14739 19.50089 0.000391 -0.125816 0.011018 4.03060 0.75340 11.27865 0.006584 0.430294 0.532233 6.76715 4.19710 19.50089 0.000391 -0.125816 0.011018 0.42537 5.70369 11.27865 0.006584 0.430294 0.532233 3.51231 8.79238 17.10077 -0.028025 -0.013305 0.061700 3.67347 1.12733 13.66933 -0.003087 -0.372708 1.406473 7.11754 3.84208 17.10077 -0.028025 -0.013305 0.061700 0.06823 6.07763 13.66933 -0.003087 -0.372708 1.406473 1.91542 7.41616 18.32665 0.007595 -0.011321 -0.010900 5.31508 2.45511 12.46706 0.087501 0.075703 0.468305 5.52065 2.46586 18.32665 0.007595 -0.011321 -0.010900 1.70985 7.40541 12.46706 0.087501 0.075703 0.468305 1.58847 0.70781 16.38946 0.024998 0.093933 0.527370 5.62200 9.19278 14.20054 0.059416 0.089205 0.713660 5.19370 5.65810 16.38946 0.024998 0.093933 0.527370 2.01677 4.24249 14.20054 0.059416 0.089205 0.713660 2.37590 5.00233 16.95806 -0.161918 0.049400 0.462722 4.83457 4.89826 13.63194 -0.113814 -0.016483 0.666144 5.98113 0.05203 16.95806 -0.161918 0.049400 0.462722 1.22934 9.84856 13.63194 -0.113814 -0.016483 0.666144 0.40072 7.92713 15.79183 0.271466 0.186700 1.047565 6.80975 1.97346 14.79817 0.111133 0.085100 0.969117 4.00595 2.97683 15.79183 0.271466 0.186700 1.047565 3.20452 6.92376 14.79817 0.111133 0.085100 0.969117 1.03145 0.35745 20.51175 0.020125 0.064849 0.065982 1.06618 7.68819 22.05405 -0.027945 -0.039878 -0.012606 4.63668 5.30775 20.51175 0.020125 0.064849 0.065982 4.67142 2.73789 22.05405 -0.027945 -0.039878 -0.012606 1.68885 5.22673 20.58584 -0.110175 -0.005443 0.028369 1.85911 2.56766 22.03169 0.019525 -0.033713 0.020527 5.29408 0.27643 20.58584 -0.110175 -0.005443 0.028369 5.46435 7.51795 22.03169 0.019525 -0.033713 0.020527 3.17915 5.14588 23.00752 -0.023405 0.006777 0.109878 3.18292 2.80063 19.54838 0.047342 -0.023945 -0.068276 6.78439 0.19559 23.00752 -0.023405 0.006777 0.109878 6.78816 7.75093 19.54838 0.047342 -0.023945 -0.068276 1.35905 1.22616 17.19492 0.184816 -0.159482 -0.240671 5.85142 8.67443 13.39508 0.029032 -0.258140 -0.503794 4.96429 6.17645 17.19492 0.184816 -0.159482 -0.240671 2.24618 3.72414 13.39508 0.029032 -0.258140 -0.503794 2.33469 0.09726 16.61138 -0.180822 0.187070 -0.052006 4.87578 9.80333 13.97862 -0.121330 0.137720 -0.245174 5.93992 5.04756 16.61138 -0.180822 0.187070 -0.052006 1.27055 4.85303 13.97862 -0.121330 0.137720 -0.245174 1.51617 4.51888 16.87672 0.204563 0.114279 -0.092297 5.69430 5.38171 13.71328 0.123315 0.125680 -0.277644 5.12141 9.46917 16.87672 0.204563 0.114279 -0.092297 2.08906 0.43142 13.71328 0.123315 0.125680 -0.277644 2.18513 5.81929 17.47167 -0.026116 -0.140393 -0.131436 5.02534 4.08130 13.11833 0.007430 -0.135978 -0.288254 5.79037 0.86900 17.47167 -0.026116 -0.140393 -0.131436 1.42010 9.03159 13.11833 0.007430 -0.135978 -0.288254 0.98930 7.66266 16.53308 -0.236404 0.016485 -0.543419 6.22117 2.23793 14.05692 -0.143992 0.067684 -0.619105 4.59454 2.71236 16.53308 -0.236404 0.016485 -0.543419 2.61593 7.18823 14.05692 -0.143992 0.067684 -0.619105 0.26598 7.16896 15.18459 -0.032011 -0.401162 -0.667461 6.94449 2.73163 15.40541 -0.031004 -0.195126 -0.534723 3.87121 2.21866 15.18459 -0.032011 -0.401162 -0.667461 3.33926 7.68193 15.40541 -0.031004 -0.195126 -0.534723 0.72892 0.99492 19.79001 -0.010870 -0.001852 0.025178 0.62030 7.14472 22.74585 0.092637 0.075200 -0.036383 4.33415 5.94522 19.79001 -0.010870 -0.001852 0.025178 4.22553 2.19442 22.74585 0.092637 0.075200 -0.036383 1.85267 9.81964 20.11716 0.001443 -0.027494 -0.025150 1.90898 8.01510 22.44593 -0.030739 -0.007217 0.034476 5.45790 4.86935 20.11716 0.001443 -0.027494 -0.025150 5.51422 3.06480 22.44593 -0.030739 -0.007217 0.034476 0.88890 4.88929 20.07760 0.011280 0.029083 0.032316 1.04496 2.90611 22.45879 0.003143 -0.065654 0.003500 4.49414 -0.06100 20.07760 0.011280 0.029083 0.032316 4.65019 7.85641 22.45879 0.003143 -0.065654 0.003500 1.53140 6.16265 20.81757 -0.001515 -0.013166 -0.006344 1.59258 1.75472 21.51033 -0.011403 0.040272 0.011305 5.13664 1.21236 20.81757 -0.001515 -0.013166 -0.006344 5.19782 6.70501 21.51033 -0.011403 0.040272 0.011305 2.39384 5.15187 23.59770 0.009106 -0.022053 -0.030438 2.36063 2.66683 19.01069 0.047673 0.053584 0.051214 5.99907 0.20157 23.59770 0.009106 -0.022053 -0.030438 5.96587 7.61712 19.01069 0.047673 0.053584 0.051214 0.35393 0.20075 23.60302 -0.011151 -0.017193 -0.048857 0.37908 7.70862 18.96223 -0.037120 -0.010888 0.024176 3.95916 5.15105 23.60302 -0.011151 -0.017193 -0.048857 3.98432 2.75832 18.96223 -0.037120 -0.010888 0.024176 ----------------------------------------------------------------------------------- total drift: 0.001369 0.002638 -0.002317 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.7417925483 eV energy without entropy= -500.6741935185 energy(sigma->0) = -500.70799303 d Force = 0.7793335E-02[ 0.599E-02, 0.960E-02] d Energy = 0.7849883E-02-0.565E-04 d Force = 0.7493249E+01[ 0.752E+01, 0.747E+01] d Ewald = 0.7493228E+01 0.209E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007850 1 .order -0.007793 -0.009600 -0.005986 (g-gl).g = 0.330E-01 g.g = 0.364E-01 gl.gl = 0.343E-01 g(Force) = 0.364E-01 g(Stress)= 0.000E+00 ortho = 0.264E-02 gamma = 0.96162 trial = 0.24642 opt step = 0.58062 (harmonic = 0.65454) maximal distance =0.01357470 next E = -500.745993 (d E = -0.01205) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7491666E-03 (-0.3664420E+00) number of electron 319.9999999 magnetization augmentation part 24.3071651 magnetization free energy = -0.495794225310E+03 energy without entropy= -0.495727244101E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2765750E-01 (-0.6446837E-02) number of electron 319.9999999 magnetization augmentation part 24.1951277 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1243 0.1243 free energy = -0.495821882810E+03 energy without entropy= -0.495761264706E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1965731E-01 (-0.7170106E-02) number of electron 319.9999999 magnetization augmentation part 24.3473307 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5970 1.1265 0.0674 free energy = -0.495802225500E+03 energy without entropy= -0.495740403257E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1679527E-02 (-0.4228417E-03) number of electron 319.9999999 magnetization augmentation part 24.2717984 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4502 1.1417 0.0651 0.1437 free energy = -0.495800545973E+03 energy without entropy= -0.495732437534E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.7950874E-03 (-0.1855246E-02) number of electron 319.9999999 magnetization augmentation part 24.2742811 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7399 1.8320 1.0165 0.0663 0.0449 free energy = -0.495801341061E+03 energy without entropy= -0.495734065205E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3801769E-03 (-0.6361096E-03) number of electron 319.9999999 magnetization augmentation part 24.3375897 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7618 2.1374 0.9602 0.6008 0.0659 0.0448 free energy = -0.495800960884E+03 energy without entropy= -0.495737867309E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1834328E-02 (-0.2544683E-04) number of electron 319.9999999 magnetization augmentation part 24.2978034 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7733 2.2112 0.8965 0.8965 0.5247 0.0659 0.0448 free energy = -0.495799126556E+03 energy without entropy= -0.495731650458E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2444556E-04 (-0.8391295E-05) number of electron 319.9999999 magnetization augmentation part 24.2947648 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8219 2.2714 1.2190 1.2190 0.5856 0.0659 0.0448 0.3471 free energy = -0.495799151001E+03 energy without entropy= -0.495731393636E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.8638053E-05 (-0.2085283E-05) number of electron 319.9999999 magnetization augmentation part 24.2947648 magnetization free energy = -0.495799142363E+03 energy without entropy= -0.495731516803E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5875 2 -41.5875 3 -44.6277 4 -44.6277 5-100.0305 6 -96.3115 7-100.0305 8 -96.3116 9 -79.7712 10 -76.1089 11 -79.7712 12 -76.1091 13 -79.8016 14 -75.9550 15 -79.8016 16 -75.9550 17 -79.4800 18 -76.5014 19 -79.4800 20 -76.5014 21 -79.6423 22 -76.3431 23 -79.6423 24 -76.3430 25 -78.8490 26 -76.9908 27 -78.8490 28 -76.9908 29 -78.8969 30 -76.6576 31 -78.8969 32 -76.6576 33 -78.3833 34 -77.7485 35 -78.3832 36 -77.7486 37 -80.5247 38 -81.7821 39 -80.5247 40 -81.7821 41 -80.3648 42 -81.0415 43 -80.3648 44 -81.0415 45 -81.6203 46 -80.0895 47 -81.6203 48 -80.0895 49 -42.6905 50 -40.2577 51 -42.6905 52 -40.2577 53 -42.4285 54 -40.3822 55 -42.4285 56 -40.3822 57 -42.4074 58 -40.0532 59 -42.4074 60 -40.0532 61 -42.6868 62 -40.1429 63 -42.6868 64 -40.1429 65 -42.3764 66 -40.9507 67 -42.3763 68 -40.9507 69 -41.5958 70 -41.7155 71 -41.5958 72 -41.7156 73 -43.5556 74 -45.2514 75 -43.5556 76 -45.2514 77 -43.4785 78 -45.2269 79 -43.4785 80 -45.2269 81 -43.3475 82 -44.8281 83 -43.3475 84 -44.8281 85 -44.1869 86 -44.0866 87 -44.1869 88 -44.0866 89 -45.2196 90 -43.4664 91 -45.2196 92 -43.4664 93 -45.2385 94 -43.3959 95 -45.2385 96 -43.3959 E-fermi : -2.2271 XC(G=0): -4.4460 alpha+bet : -3.1374 Fermi energy: -2.2271349520 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4445 2.00000 2 -28.4328 2.00000 3 -26.3966 2.00000 4 -26.3590 2.00000 5 -26.2040 2.00000 6 -26.1750 2.00000 7 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0.70787 2.20467 18.69374 -0.024979 0.010648 -0.072822 6.53042 7.73288 12.04996 0.464523 -0.282117 0.327177 4.31311 7.15496 18.69374 -0.024979 0.010648 -0.072822 2.92519 2.78258 12.04996 0.464523 -0.282117 0.327177 3.15970 9.13922 19.50638 -0.004009 -0.009469 0.058022 4.03060 0.75340 11.27865 0.007129 0.424621 0.524861 6.76494 4.18893 19.50638 -0.004009 -0.009469 0.058022 0.42537 5.70369 11.27865 0.007129 0.424621 0.524861 3.50971 8.79515 17.10427 -0.007984 0.026122 -0.019389 3.67347 1.12733 13.66933 -0.003171 -0.374484 1.412496 7.11495 3.84485 17.10427 -0.007984 0.026122 -0.019389 0.06823 6.07763 13.66933 -0.003171 -0.374484 1.412496 1.91779 7.41219 18.33196 -0.007234 0.000679 -0.070940 5.31508 2.45511 12.46706 0.092327 0.077500 0.469186 5.52302 2.46190 18.33196 -0.007234 0.000679 -0.070940 1.70985 7.40541 12.46706 0.092327 0.077500 0.469186 1.58847 0.70781 16.38946 0.023345 0.093825 0.525210 5.62200 9.19278 14.20054 0.059118 0.089355 0.716833 5.19370 5.65810 16.38946 0.023345 0.093825 0.525210 2.01677 4.24249 14.20054 0.059118 0.089355 0.716833 2.37590 5.00233 16.95806 -0.170651 0.039754 0.456612 4.83457 4.89826 13.63194 -0.114550 -0.016257 0.668102 5.98113 0.05203 16.95806 -0.170651 0.039754 0.456612 1.22934 9.84856 13.63194 -0.114550 -0.016257 0.668102 0.40072 7.92713 15.79183 0.274469 0.188488 1.050499 6.80975 1.97346 14.79817 0.113890 0.088112 0.976493 4.00595 2.97683 15.79183 0.274469 0.188488 1.050499 3.20452 6.92376 14.79817 0.113890 0.088112 0.976493 1.02945 0.36256 20.51504 0.084892 0.014208 0.029960 1.06449 7.69282 22.05319 0.065214 0.003281 -0.013368 4.63468 5.31285 20.51504 0.084892 0.014208 0.029960 4.66973 2.74253 22.05319 0.065214 0.003281 -0.013368 1.68555 5.22695 20.58807 -0.060804 -0.021183 0.058622 1.86481 2.56577 22.02852 -0.013840 -0.000411 0.059146 5.29078 0.27666 20.58807 -0.060804 -0.021183 0.058622 5.47005 7.51607 22.02852 -0.013840 -0.000411 0.059146 3.17832 5.14618 23.00957 -0.028004 0.005191 0.031141 3.18414 2.80139 19.54737 -0.036609 0.004090 0.034153 6.78356 0.19588 23.00957 -0.028004 0.005191 0.031141 6.78937 7.75168 19.54737 -0.036609 0.004090 0.034153 1.35905 1.22616 17.19492 0.185073 -0.157085 -0.235692 5.85142 8.67443 13.39508 0.029578 -0.259337 -0.505357 4.96429 6.17645 17.19492 0.185073 -0.157085 -0.235692 2.24618 3.72414 13.39508 0.029578 -0.259337 -0.505357 2.33469 0.09726 16.61138 -0.187391 0.194250 -0.052693 4.87578 9.80333 13.97862 -0.122330 0.139065 -0.246340 5.93992 5.04756 16.61138 -0.187391 0.194250 -0.052693 1.27055 4.85303 13.97862 -0.122330 0.139065 -0.246340 1.51617 4.51888 16.87672 0.217712 0.121937 -0.093029 5.69430 5.38171 13.71328 0.124262 0.126346 -0.278402 5.12141 9.46917 16.87672 0.217712 0.121937 -0.093029 2.08906 0.43142 13.71328 0.124262 0.126346 -0.278402 2.18513 5.81929 17.47167 -0.026781 -0.133792 -0.124383 5.02534 4.08130 13.11833 0.007185 -0.136401 -0.289220 5.79037 0.86900 17.47167 -0.026781 -0.133792 -0.124383 1.42010 9.03159 13.11833 0.007185 -0.136401 -0.289220 0.98930 7.66266 16.53308 -0.239089 0.014155 -0.541436 6.22117 2.23793 14.05692 -0.146437 0.069267 -0.622334 4.59454 2.71236 16.53308 -0.239089 0.014155 -0.541436 2.61593 7.18823 14.05692 -0.146437 0.069267 -0.622334 0.26598 7.16896 15.18459 -0.031816 -0.402815 -0.669421 6.94449 2.73163 15.40541 -0.032092 -0.197914 -0.541881 3.87121 2.21866 15.18459 -0.031816 -0.402815 -0.669421 3.33926 7.68193 15.40541 -0.032092 -0.197914 -0.541881 0.72752 0.99696 19.79038 -0.012284 0.016554 0.019956 0.61938 7.15253 22.74553 0.043347 0.025113 0.002782 4.33276 5.94726 19.79038 -0.012284 0.016554 0.019956 4.22462 2.20224 22.74553 0.043347 0.025113 0.002782 1.84972 9.81956 20.11998 -0.036306 0.001362 -0.004224 1.90945 8.01476 22.44717 -0.057845 -0.007333 0.001944 5.45496 4.86927 20.11998 -0.036306 0.001362 -0.004224 5.51468 3.06447 22.44717 -0.057845 -0.007333 0.001944 0.88589 4.88386 20.08507 -0.019768 0.047341 0.012099 1.04977 2.90159 22.45689 0.019562 -0.058553 0.006455 4.49112 -0.06644 20.08507 -0.019768 0.047341 0.012099 4.65501 7.85189 22.45689 0.019562 -0.058553 0.006455 1.53213 6.16472 20.81456 -0.022374 -0.018930 -0.019091 1.59616 1.75303 21.50927 -0.003975 0.013612 -0.018013 5.13736 1.21443 20.81456 -0.022374 -0.018930 -0.019091 5.20140 6.70333 21.50927 -0.003975 0.013612 -0.018013 2.39415 5.14710 23.59918 -0.029690 -0.019459 0.008569 2.35913 2.66770 19.01321 0.070025 0.051617 0.034874 5.99939 0.19681 23.59918 -0.029690 -0.019459 0.008569 5.96437 7.61800 19.01321 0.070025 0.051617 0.034874 0.35384 0.19918 23.60190 0.031029 -0.015155 -0.004575 0.38014 7.70930 18.96522 0.019598 -0.023070 -0.054717 3.95907 5.14947 23.60190 0.031029 -0.015155 -0.004575 3.98537 2.75901 18.96522 0.019598 -0.023070 -0.054717 ----------------------------------------------------------------------------------- total drift: 0.001198 0.003326 -0.000076 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.7464699698 eV energy without entropy= -500.6788444094 energy(sigma->0) = -500.71265719 d Force = 0.4651618E-02[ 0.118E-02, 0.812E-02] d Energy = 0.4677422E-02-0.258E-04 d Force = 0.1023467E+02[ 0.103E+02, 0.102E+02] d Ewald = 0.1023462E+02 0.530E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1487345E-03 (-0.1070625E-01) number of electron 320.0000000 magnetization augmentation part 24.2979235 magnetization free energy = -0.495799002267E+03 energy without entropy= -0.495731398867E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4095117E-03 (-0.1912232E-03) number of electron 320.0000000 magnetization augmentation part 24.3129520 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1375 0.1375 free energy = -0.495799411779E+03 energy without entropy= -0.495733031081E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.3960178E-04 (-0.1242296E-04) number of electron 320.0000000 magnetization augmentation part 24.2852063 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5793 1.1094 0.0492 free energy = -0.495799372177E+03 energy without entropy= -0.495731177639E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.2117873E-03 (-0.3649370E-04) number of electron 320.0000000 magnetization augmentation part 24.2978568 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6690 1.2302 0.7274 0.0494 free energy = -0.495799160390E+03 energy without entropy= -0.495731581372E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2391034E-03 (-0.1381287E-03) number of electron 320.0000000 magnetization augmentation part 24.2986550 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7949 2.0792 1.0041 0.0495 0.0468 free energy = -0.495799399493E+03 energy without entropy= -0.495732068551E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2401347E-03 (-0.1024130E-03) number of electron 320.0000000 magnetization augmentation part 24.2983491 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7345 2.1371 0.9998 0.4394 0.0494 0.0468 free energy = -0.495799159358E+03 energy without entropy= -0.495731609948E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1067674E-05 (-0.1006257E-05) number of electron 320.0000000 magnetization augmentation part 24.2983491 magnetization free energy = -0.495799160426E+03 energy without entropy= -0.495731634693E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5886 2 -41.5886 3 -44.6272 4 -44.6272 5-100.0299 6 -96.3115 7-100.0299 8 -96.3116 9 -79.7686 10 -76.1092 11 -79.7686 12 -76.1093 13 -79.8014 14 -75.9547 15 -79.8014 16 -75.9546 17 -79.4862 18 -76.5021 19 -79.4862 20 -76.5022 21 -79.6393 22 -76.3431 23 -79.6393 24 -76.3430 25 -78.8504 26 -76.9915 27 -78.8504 28 -76.9915 29 -78.8979 30 -76.6580 31 -78.8979 32 -76.6580 33 -78.3845 34 -77.7506 35 -78.3845 36 -77.7506 37 -80.5258 38 -81.7817 39 -80.5258 40 -81.7817 41 -80.3651 42 -81.0399 43 -80.3651 44 -81.0399 45 -81.6213 46 -80.0876 47 -81.6213 48 -80.0876 49 -42.6915 50 -40.2582 51 -42.6915 52 -40.2582 53 -42.4304 54 -40.3829 55 -42.4304 56 -40.3829 57 -42.4095 58 -40.0536 59 -42.4095 60 -40.0536 61 -42.6870 62 -40.1432 63 -42.6870 64 -40.1432 65 -42.3775 66 -40.9521 67 -42.3775 68 -40.9521 69 -41.5967 70 -41.7182 71 -41.5966 72 -41.7182 73 -43.5565 74 -45.2545 75 -43.5565 76 -45.2545 77 -43.4776 78 -45.2244 79 -43.4776 80 -45.2244 81 -43.3494 82 -44.8261 83 -43.3494 84 -44.8261 85 -44.1871 86 -44.0865 87 -44.1871 88 -44.0865 89 -45.2233 90 -43.4635 91 -45.2233 92 -43.4635 93 -45.2421 94 -43.3989 95 -45.2421 96 -43.3989 E-fermi : -2.2268 XC(G=0): -4.4420 alpha+bet : -3.1374 Fermi energy: -2.2267742799 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.4474 2.00000 2 -28.4357 2.00000 3 -26.3979 2.00000 4 -26.3600 2.00000 5 -26.2067 2.00000 6 -26.1775 2.00000 7 -25.6533 2.00000 8 -25.6487 2.00000 9 -25.2107 2.00000 10 -25.1225 2.00000 11 -24.9636 2.00000 12 -24.9425 2.00000 13 -24.8188 2.00000 14 -24.8075 2.00000 15 -24.7331 2.00000 16 -24.7181 2.00000 17 -24.3256 2.00000 18 -24.3031 2.00000 19 -24.2602 2.00000 20 -24.2170 2.00000 21 -24.1631 2.00000 22 -24.0940 2.00000 23 -23.5855 2.00000 24 -23.5179 2.00000 25 -23.4879 2.00000 26 -23.4702 2.00000 27 -23.0174 2.00000 28 -23.0045 2.00000 29 -22.3739 2.00000 30 -22.3677 2.00000 31 -21.7010 2.00000 32 -21.6391 2.00000 33 -21.4024 2.00000 34 -21.3292 2.00000 35 -20.8013 2.00000 36 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2.00000 87 -9.0852 2.00000 88 -9.0307 2.00000 89 -8.8826 2.00000 90 -8.8498 2.00000 91 -8.8213 2.00000 92 -8.4254 2.00000 93 -8.3585 2.00000 94 -8.3195 2.00000 95 -8.3027 2.00000 96 -8.2142 2.00000 97 -8.2047 2.00000 98 -8.1295 2.00000 99 -8.0969 2.00000 100 -8.0738 2.00000 101 -8.0163 2.00000 102 -8.0102 2.00000 103 -7.9901 2.00000 104 -7.9298 2.00000 105 -7.8294 2.00000 106 -7.8162 2.00000 107 -7.8047 2.00000 108 -7.8027 2.00000 109 -7.7595 2.00000 110 -7.6710 2.00000 111 -7.5734 2.00000 112 -7.4635 2.00000 113 -7.4257 2.00000 114 -7.3352 2.00000 115 -7.3168 2.00000 116 -7.2697 2.00000 117 -7.2517 2.00000 118 -7.2217 2.00000 119 -7.1598 2.00000 120 -7.0688 2.00000 121 -7.0295 2.00000 122 -6.9749 2.00000 123 -6.5935 2.00000 124 -6.4718 2.00000 125 -6.3395 2.00000 126 -6.2376 2.00000 127 -6.1520 2.00000 128 -6.0895 2.00000 129 -6.0265 2.00000 130 -6.0225 2.00000 131 -5.9437 2.00000 132 -5.9435 2.00000 133 -5.8871 2.00000 134 -5.8704 2.00000 135 -5.7708 2.00000 136 -5.7396 2.00000 137 -5.3837 2.00000 138 -5.1581 2.00000 139 -4.7492 2.00000 140 -4.7266 2.00000 141 -4.6932 2.00000 142 -4.6307 2.00000 143 -4.4999 2.00000 144 -4.4543 2.00000 145 -4.3411 2.00000 146 -4.2640 2.00000 147 -4.1033 2.00000 148 -4.0824 2.00000 149 -4.0768 2.00000 150 -4.0712 2.00000 151 -3.9565 2.00000 152 -3.8880 2.00000 153 -3.5830 2.00000 154 -3.5737 2.00000 155 -2.6285 2.00000 156 -2.5687 2.00000 157 -2.5113 2.00000 158 -2.3333 1.99742 159 -2.3070 1.97672 160 -2.2441 1.37605 161 -2.2415 1.32220 162 -1.3833 0.00000 163 -1.0585 0.00000 164 -0.2938 0.00000 165 0.1624 0.00000 166 0.4641 0.00000 167 0.7066 0.00000 168 1.0120 0.00000 169 1.3050 0.00000 170 1.4486 0.00000 171 1.5827 0.00000 172 1.7947 0.00000 173 1.9630 0.00000 174 2.0261 0.00000 175 2.0589 0.00000 176 2.2920 0.00000 177 2.4868 0.00000 178 2.5340 0.00000 179 2.6704 0.00000 180 2.7394 0.00000 181 2.7656 0.00000 182 2.8111 0.00000 183 2.9128 0.00000 184 3.0708 0.00000 185 3.2301 0.00000 186 3.2576 0.00000 187 3.4698 0.00000 188 3.5594 0.00000 189 3.6260 0.00000 190 3.6465 0.00000 191 3.7676 0.00000 192 3.8050 0.00000 193 3.8395 0.00000 194 3.8844 0.00000 195 3.9704 0.00000 196 4.0296 0.00000 197 4.0988 0.00000 198 4.1064 0.00000 199 4.2683 0.00000 200 4.3226 0.00000 201 4.4051 0.00000 202 4.4789 0.00000 203 4.4861 0.00000 204 4.6028 0.00000 205 4.6088 0.00000 206 4.7540 0.00000 207 4.8572 0.00000 208 4.8612 0.00000 209 5.0171 0.00000 210 5.0846 0.00000 211 5.1100 0.00000 212 5.1436 0.00000 213 5.1916 0.00000 214 5.2321 0.00000 215 5.3744 0.00000 216 5.4148 0.00000 217 5.5008 0.00000 218 5.5287 0.00000 219 5.6017 0.00000 220 5.6226 0.00000 221 5.6332 0.00000 222 5.7911 0.00000 223 5.8296 0.00000 224 5.8445 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.4426 2.00000 2 -28.4368 2.00000 3 -26.3876 2.00000 4 -26.3686 2.00000 5 -26.1996 2.00000 6 -26.1849 2.00000 7 -25.6539 2.00000 8 -25.6516 2.00000 9 -25.1691 2.00000 10 -25.1145 2.00000 11 -25.0086 2.00000 12 -24.9953 2.00000 13 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0.00000 15.29500 -0.074979 -0.026892 -1.354256 3.60523 4.95029 15.29500 -0.074979 -0.026892 -1.354256 6.76710 8.95557 21.15731 0.035224 0.050812 -0.003058 3.16187 4.00527 21.15731 0.035224 0.050812 -0.003058 3.21361 8.13627 18.38759 0.008132 -0.142211 0.108704 3.99071 1.77351 12.34881 -0.473685 0.331234 -1.745422 6.81885 3.18597 18.38759 0.008132 -0.142211 0.108704 0.38547 6.72381 12.34881 -0.473685 0.331234 -1.745422 0.70791 2.20492 18.69402 -0.018256 0.010186 -0.081004 6.53042 7.73288 12.04996 0.467841 -0.285196 0.330779 4.31314 7.15521 18.69402 -0.018256 0.010186 -0.081004 2.92519 2.78258 12.04996 0.467841 -0.285196 0.330779 3.15933 9.13783 19.50732 -0.004812 0.010298 0.065823 4.03060 0.75340 11.27865 0.007639 0.429377 0.531998 6.76456 4.18753 19.50732 -0.004812 0.010298 0.065823 0.42537 5.70369 11.27865 0.007639 0.429377 0.531998 3.50927 8.79562 17.10486 -0.004623 0.032855 -0.033278 3.67347 1.12733 13.66933 -0.003144 -0.374655 1.413381 7.11450 3.84533 17.10486 -0.004623 0.032855 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4.22446 2.20357 22.74548 0.035007 0.017664 0.008300 1.84922 9.81955 20.12046 -0.042577 0.006249 -0.000862 1.90953 8.01471 22.44739 -0.064816 -0.008337 -0.005108 5.45445 4.86925 20.12046 -0.042577 0.006249 -0.000862 5.51476 3.06441 22.44739 -0.064816 -0.008337 -0.005108 0.88537 4.88293 20.08634 -0.024965 0.050514 0.008711 1.05059 2.90082 22.45656 0.023836 -0.058148 0.005970 4.49061 -0.06736 20.08634 -0.024965 0.050514 0.008711 4.65583 7.85111 22.45656 0.023836 -0.058148 0.005970 1.53225 6.16508 20.81405 -0.025970 -0.020087 -0.021503 1.59677 1.75275 21.50909 -0.002910 0.008871 -0.023450 5.13748 1.21478 20.81405 -0.025970 -0.020087 -0.021503 5.20201 6.70304 21.50909 -0.002910 0.008871 -0.023450 2.39421 5.14629 23.59943 -0.034267 -0.019285 0.014244 2.35888 2.66785 19.01364 0.073857 0.051295 0.032173 5.99944 0.19599 23.59943 -0.034267 -0.019285 0.014244 5.96411 7.61815 19.01364 0.073857 0.051295 0.032173 0.35382 0.19891 23.60170 0.036757 -0.014751 0.002183 0.38032 7.70942 18.96573 0.029347 -0.025158 -0.068136 3.95906 5.14920 23.60170 0.036757 -0.014751 0.002183 3.98555 2.75912 18.96573 0.029347 -0.025158 -0.068136 ----------------------------------------------------------------------------------- total drift: 0.003545 0.002472 -0.000746 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.7465785390 eV energy without entropy= -500.6790528063 energy(sigma->0) = -500.71281567 d Force = 0.1047762E-03[ 0.726E-05, 0.202E-03] d Energy = 0.1085692E-03-0.379E-05 d Force = 0.1756390E+01[ 0.176E+01, 0.176E+01] d Ewald = 0.1756390E+01 0.285E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1525153E-02 (-0.9261733E-01) number of electron 320.0000001 magnetization augmentation part 24.3093450 magnetization free energy = -0.495800684512E+03 energy without entropy= -0.495733813951E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2409582E-01 (-0.1947819E-02) number of electron 320.0000001 magnetization augmentation part 24.1978426 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0897 0.0897 free energy = -0.495824780332E+03 energy without entropy= -0.495764276796E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2261450E-01 (-0.3160114E-02) number of electron 320.0000001 magnetization augmentation part 24.3146417 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5795 1.0859 0.0730 free energy = -0.495802165827E+03 energy without entropy= -0.495735715776E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.5551272E-04 (-0.7117310E-04) number of electron 320.0000001 magnetization augmentation part 24.2905666 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5243 1.1003 0.0722 0.4003 free energy = -0.495802221340E+03 energy without entropy= -0.495734153655E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.1567104E-02 (-0.8502825E-03) number of electron 320.0000001 magnetization augmentation part 24.2949004 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7520 1.8361 1.0529 0.0724 0.0467 free energy = -0.495803788444E+03 energy without entropy= -0.495737325949E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1245660E-02 (-0.3618590E-03) number of electron 320.0000001 magnetization augmentation part 24.3219154 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7892 2.1612 0.9872 0.6789 0.0722 0.0468 free energy = -0.495802542785E+03 energy without entropy= -0.495737011537E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.4808638E-03 (-0.8261880E-05) number of electron 320.0000001 magnetization augmentation part 24.2961330 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8487 2.4308 1.0038 1.0038 0.5347 0.0722 0.0468 free energy = -0.495802061921E+03 energy without entropy= -0.495734270197E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1844349E-04 (-0.2507423E-05) number of electron 320.0000001 magnetization augmentation part 24.3004374 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8124 2.4706 1.0395 1.0395 0.6105 0.4075 0.0722 0.0468 free energy = -0.495802043477E+03 energy without entropy= -0.495734530521E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1829540E-07 (-0.5249209E-06) number of electron 320.0000001 magnetization augmentation part 24.3004374 magnetization free energy = -0.495802043495E+03 energy without entropy= -0.495734598131E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5884 2 -41.5884 3 -44.6346 4 -44.6346 5-100.0326 6 -96.3091 7-100.0326 8 -96.3092 9 -79.7857 10 -76.1060 11 -79.7857 12 -76.1059 13 -79.8000 14 -75.9513 15 -79.8000 16 -75.9514 17 -79.4760 18 -76.5001 19 -79.4760 20 -76.5001 21 -79.6457 22 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150 -4.0689 2.00000 151 -3.9550 2.00000 152 -3.8869 2.00000 153 -3.5818 2.00000 154 -3.5724 2.00000 155 -2.6255 2.00000 156 -2.5665 2.00000 157 -2.5090 2.00000 158 -2.3306 1.99745 159 -2.3044 1.97701 160 -2.2414 1.37844 161 -2.2387 1.32339 162 -1.3789 0.00000 163 -1.0542 0.00000 164 -0.2915 0.00000 165 0.1620 0.00000 166 0.4658 0.00000 167 0.7065 0.00000 168 1.0165 0.00000 169 1.3045 0.00000 170 1.4501 0.00000 171 1.5822 0.00000 172 1.7920 0.00000 173 1.9645 0.00000 174 2.0286 0.00000 175 2.0558 0.00000 176 2.2930 0.00000 177 2.4845 0.00000 178 2.5301 0.00000 179 2.6695 0.00000 180 2.7374 0.00000 181 2.7686 0.00000 182 2.8071 0.00000 183 2.9107 0.00000 184 3.0684 0.00000 185 3.2244 0.00000 186 3.2520 0.00000 187 3.4673 0.00000 188 3.5549 0.00000 189 3.6244 0.00000 190 3.6443 0.00000 191 3.7672 0.00000 192 3.8046 0.00000 193 3.8381 0.00000 194 3.8839 0.00000 195 3.9673 0.00000 196 4.0303 0.00000 197 4.1049 0.00000 198 4.1064 0.00000 199 4.2658 0.00000 200 4.3247 0.00000 201 4.4049 0.00000 202 4.4781 0.00000 203 4.4874 0.00000 204 4.6003 0.00000 205 4.6034 0.00000 206 4.7506 0.00000 207 4.8535 0.00000 208 4.8584 0.00000 209 5.0166 0.00000 210 5.0764 0.00000 211 5.1077 0.00000 212 5.1414 0.00000 213 5.1918 0.00000 214 5.2261 0.00000 215 5.3719 0.00000 216 5.4105 0.00000 217 5.4981 0.00000 218 5.5197 0.00000 219 5.5989 0.00000 220 5.6165 0.00000 221 5.6275 0.00000 222 5.7883 0.00000 223 5.8234 0.00000 224 5.8449 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -28.4495 2.00000 2 -28.4436 2.00000 3 -26.4011 2.00000 4 -26.3829 2.00000 5 -26.2047 2.00000 6 -26.1908 2.00000 7 -25.6615 2.00000 8 -25.6591 2.00000 9 -25.1835 2.00000 10 -25.1285 2.00000 11 -25.0192 2.00000 12 -25.0060 2.00000 13 -24.8134 2.00000 14 -24.8078 2.00000 15 -24.7740 2.00000 16 -24.7675 2.00000 17 -24.3029 2.00000 18 -24.2967 2.00000 19 -24.2320 2.00000 20 -24.1936 2.00000 21 -24.1305 2.00000 22 -24.0909 2.00000 23 -23.6112 2.00000 24 -23.5827 2.00000 25 -23.4451 2.00000 26 -23.4301 2.00000 27 -23.0159 2.00000 28 -23.0095 2.00000 29 -22.3737 2.00000 30 -22.3706 2.00000 31 -21.6744 2.00000 32 -21.6420 2.00000 33 -21.3987 2.00000 34 -21.3654 2.00000 35 -20.7685 2.00000 36 -20.7169 2.00000 37 -20.5594 2.00000 38 -20.5553 2.00000 39 -20.3624 2.00000 40 -20.3584 2.00000 41 -14.7330 2.00000 42 -14.6132 2.00000 43 -14.2022 2.00000 44 -14.1924 2.00000 45 -14.0539 2.00000 46 -14.0481 2.00000 47 -13.5371 2.00000 48 -13.5218 2.00000 49 -13.3510 2.00000 50 -13.2731 2.00000 51 -13.2307 2.00000 52 -13.0693 2.00000 53 -12.8651 2.00000 54 -12.6189 2.00000 55 -12.2058 2.00000 56 -12.1762 2.00000 57 -11.7842 2.00000 58 -11.7430 2.00000 59 -11.6310 2.00000 60 -11.5893 2.00000 61 -11.5334 2.00000 62 -11.4792 2.00000 63 -11.2658 2.00000 64 -11.2422 2.00000 65 -11.1297 2.00000 66 -11.1259 2.00000 67 -10.9666 2.00000 68 -10.9244 2.00000 69 -10.8982 2.00000 70 -10.8191 2.00000 71 -10.5448 2.00000 72 -10.5374 2.00000 73 -10.4737 2.00000 74 -10.4693 2.00000 75 -10.2965 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----------------------------------------------------------------------------------- total drift: 0.003022 0.001814 -0.001310 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.7496225662 eV energy without entropy= -500.6821772018 energy(sigma->0) = -500.71589988 d Force = 0.3047792E-02[ 0.205E-02, 0.405E-02] d Energy = 0.3044027E-02 0.377E-05 d Force = 0.1102707E+02[ 0.110E+02, 0.110E+02] d Ewald = 0.1102707E+02 0.212E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003044 1 .order -0.003048 -0.004048 -0.002047 (g-gl).g = 0.178E-01 g.g = 0.124E-01 gl.gl = 0.364E-01 g(Force) = 0.124E-01 g(Stress)= 0.000E+00 ortho = 0.127E-03 gamma = 0.48903 trial = 0.32467 opt step = 0.65691 (harmonic = 0.65691) maximal distance =0.00807044 next E = -500.750674 (d E = -0.00410) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5768617E-03 (-0.9707408E-01) number of electron 320.0000002 magnetization augmentation part 24.3101133 magnetization free energy = -0.495801466616E+03 energy without entropy= -0.495734510012E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1709484E-01 (-0.1936302E-02) number of electron 320.0000002 magnetization augmentation part 24.2093762 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0876 0.0876 free energy = -0.495818561451E+03 energy without entropy= -0.495755899625E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1524101E-01 (-0.3318060E-02) number of electron 320.0000002 magnetization augmentation part 24.3233241 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5687 1.0738 0.0637 free energy = -0.495803320437E+03 energy without entropy= -0.495737557060E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.3225870E-03 (-0.3341739E-03) number of electron 320.0000002 magnetization augmentation part 24.2938944 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4122 1.0897 0.0615 0.0853 free energy = -0.495803643024E+03 energy without entropy= -0.495736158798E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.4125164E-03 (-0.8963421E-03) number of electron 320.0000002 magnetization augmentation part 24.2941570 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7612 1.9098 1.0260 0.0632 0.0460 free energy = -0.495803230508E+03 energy without entropy= -0.495735420042E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.3291986E-04 (-0.8448964E-04) number of electron 320.0000002 magnetization augmentation part 24.3192827 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8240 2.2431 0.9682 0.7995 0.0631 0.0460 free energy = -0.495803197588E+03 energy without entropy= -0.495737158431E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2762910E-03 (-0.5583402E-05) number of electron 320.0000002 magnetization augmentation part 24.2995152 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8493 2.4088 0.9936 0.9936 0.5909 0.0631 0.0460 free energy = -0.495802921297E+03 energy without entropy= -0.495735226277E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.1156139E-04 (-0.1784621E-05) number of electron 320.0000002 magnetization augmentation part 24.3025736 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8347 2.4761 1.0833 1.0833 0.6835 0.0631 0.0460 0.4076 free energy = -0.495802909736E+03 energy without entropy= -0.495735425485E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.8202915E-06 (-0.4890489E-06) number of electron 320.0000002 magnetization augmentation part 24.3025736 magnetization free energy = -0.495802908916E+03 energy without entropy= -0.495735478913E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5879 2 -41.5879 3 -44.6433 4 -44.6433 5-100.0358 6 -96.3065 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0.002026 -0.008700 0.012632 1.84504 9.81967 20.12314 0.018055 -0.010317 -0.021822 1.90792 8.01412 22.44842 0.054515 0.048029 0.024998 5.45027 4.86938 20.12314 0.018055 -0.010317 -0.021822 5.51315 3.06382 22.44842 0.054515 0.048029 0.024998 0.88168 4.87931 20.09379 -0.072952 0.042595 -0.022692 1.05598 2.89463 22.45492 -0.052733 -0.008712 0.061085 4.48692 -0.07099 20.09379 -0.072952 0.042595 -0.022692 4.66121 7.84492 22.45492 -0.052733 -0.008712 0.061085 1.53212 6.16643 20.81048 -0.042633 0.001641 -0.019770 1.60012 1.75141 21.50733 0.022878 0.019298 -0.021082 5.13736 1.21614 20.81048 -0.042633 0.001641 -0.019770 5.20535 6.70171 21.50733 0.022878 0.019298 -0.021082 2.39343 5.14110 23.60130 -0.063382 -0.018116 0.056033 2.35978 2.67032 19.01709 0.004347 0.037174 -0.037171 5.99866 0.19080 23.60130 -0.063382 -0.018116 0.056033 5.96501 7.62062 19.01709 0.004347 0.037174 -0.037171 0.35490 0.19693 23.60069 0.022100 -0.011973 0.015774 0.38226 7.70928 18.96645 -0.039568 -0.027712 -0.034484 3.96014 5.14722 23.60069 0.022100 -0.011973 0.015774 3.98750 2.75899 18.96645 -0.039568 -0.027712 -0.034484 ----------------------------------------------------------------------------------- total drift: 0.003144 0.002121 -0.000370 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.7506568535 eV energy without entropy= -500.6832268508 energy(sigma->0) = -500.71694185 d Force = 0.1040452E-02[-0.142E-04, 0.210E-02] d Energy = 0.1034287E-02 0.616E-05 d Force = 0.1129883E+02[ 0.113E+02, 0.113E+02] d Ewald = 0.1129883E+02 0.148E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2096024E-02 (-0.9834388E-01) number of electron 320.0000003 magnetization augmentation part 24.3021246 magnetization free energy = -0.495805005760E+03 energy without entropy= -0.495737630682E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1915791E-02 (-0.1692203E-02) number of electron 320.0000003 magnetization augmentation part 24.2835168 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3071 0.3071 free energy = -0.495806921550E+03 energy without entropy= -0.495738677975E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.3081064E-02 (-0.7264571E-03) number of electron 320.0000003 magnetization augmentation part 24.3569876 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5093 0.9692 0.0493 free energy = -0.495810002614E+03 energy without entropy= -0.495749391517E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.3619108E-02 (-0.4207870E-04) number of electron 320.0000003 magnetization augmentation part 24.3015671 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9223 1.7671 0.9504 0.0495 free energy = -0.495806383506E+03 energy without entropy= -0.495738989154E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1729100E-02 (-0.5815429E-03) number of electron 320.0000003 magnetization augmentation part 24.3024991 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8387 2.3039 0.9540 0.0495 0.0476 free energy = -0.495808112606E+03 energy without entropy= -0.495742225356E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1718988E-02 (-0.3554553E-03) number of electron 320.0000003 magnetization augmentation part 24.3021138 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8335 2.2725 0.8987 0.8987 0.0492 0.0482 free energy = -0.495806393617E+03 energy without entropy= -0.495739087067E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.6160670E-05 (-0.2921998E-05) number of electron 320.0000003 magnetization augmentation part 24.3021138 magnetization free energy = -0.495806399778E+03 energy without entropy= -0.495738878233E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5898 2 -41.5898 3 -44.6444 4 -44.6444 5-100.0426 6 -96.3044 7-100.0426 8 -96.3046 9 -79.8056 10 -76.0997 11 -79.8056 12 -76.1001 13 -79.8063 14 -75.9449 15 -79.8063 16 -75.9444 17 -79.4777 18 -76.4967 19 -79.4777 20 -76.4968 21 -79.6573 22 -76.3360 23 -79.6573 24 -76.3361 25 -78.8487 26 -76.9903 27 -78.8487 28 -76.9903 29 -78.9031 30 -76.6552 31 -78.9031 32 -76.6552 33 -78.3892 34 -77.7537 35 -78.3892 36 -77.7537 37 -80.5741 38 -81.7930 39 -80.5741 40 -81.7930 41 -80.3847 42 -81.0333 43 -80.3847 44 -81.0333 45 -81.6266 46 -80.1039 47 -81.6266 48 -80.1038 49 -42.6964 50 -40.2553 51 -42.6964 52 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20.80864 -0.040336 -0.000282 -0.017219 5.20712 6.70135 21.50628 0.030652 0.014121 -0.025031 2.39230 5.13856 23.60282 -0.026673 -0.017290 0.034608 2.36023 2.67188 19.01817 0.022159 0.039067 -0.021505 5.99754 0.18827 23.60282 -0.026673 -0.017290 0.034608 5.96546 7.62217 19.01817 0.022159 0.039067 -0.021505 0.35565 0.19590 23.60043 0.002777 -0.010983 0.010523 0.38264 7.70888 18.96634 -0.044748 -0.025621 -0.023470 3.96089 5.14619 23.60043 0.002777 -0.010983 0.010523 3.98788 2.75858 18.96634 -0.044748 -0.025621 -0.023470 ----------------------------------------------------------------------------------- total drift: -0.001344 0.002711 0.001306 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.7540263739 eV energy without entropy= -500.6865048292 energy(sigma->0) = -500.72026560 d Force = 0.3362519E-02[ 0.294E-02, 0.378E-02] d Energy = 0.3369520E-02-0.700E-05 d Force = 0.1274252E+02[ 0.128E+02, 0.127E+02] d Ewald = 0.1274252E+02-0.424E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003370 1 .order -0.003363 -0.003780 -0.002945 (g-gl).g = 0.143E-01 g.g = 0.149E-01 gl.gl = 0.124E-01 g(Force) = 0.149E-01 g(Stress)= 0.000E+00 ortho =-0.427E-04 gamma = 1.15307 trial = 0.25374 opt step = 1.01497 (harmonic = 1.14831) maximal distance =0.01629350 next E = -500.759210 (d E = -0.00855) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7191854E-02 (-0.8842214E+00) number of electron 320.0000000 magnetization augmentation part 24.3002773 magnetization free energy = -0.495799201764E+03 energy without entropy= -0.495732254172E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2542405E-01 (-0.1554450E-01) number of electron 320.0000000 magnetization augmentation part 24.2118509 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1859 0.1859 free energy = -0.495824625815E+03 energy without entropy= -0.495760402706E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.2915782E-02 (-0.1230441E-01) number of electron 320.0000000 magnetization augmentation part 24.4050777 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5047 0.9529 0.0566 free energy = -0.495827541597E+03 energy without entropy= -0.495779783791E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1555130E-01 (-0.2261530E-03) number of electron 320.0000000 magnetization augmentation part 24.2889098 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0427 2.1165 0.9553 0.0564 free energy = -0.495811990301E+03 energy without entropy= -0.495744314056E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.4763373E-03 (-0.4058819E-03) number of electron 320.0000000 magnetization augmentation part 24.3112083 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8476 2.1997 0.9521 0.0563 0.1822 free energy = -0.495812466638E+03 energy without entropy= -0.495746732368E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1134134E-02 (-0.1899856E-02) number of electron 320.0000000 magnetization augmentation part 24.3050727 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7513 2.2995 0.9402 0.4105 0.0563 0.0499 free energy = -0.495813600772E+03 energy without entropy= -0.495748449252E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1657087E-02 (-0.6117438E-03) number of electron 320.0000000 magnetization augmentation part 24.3015739 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7721 2.2949 0.9369 0.9369 0.3590 0.0564 0.0489 free energy = -0.495811943685E+03 energy without entropy= -0.495745330510E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.4774631E-04 (-0.1626344E-04) number of electron 320.0000000 magnetization augmentation part 24.2893524 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8256 2.3691 1.1277 1.1277 0.6952 0.3541 0.0564 0.0488 free energy = -0.495811895939E+03 energy without entropy= -0.495744284715E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.3271019E-04 (-0.4296414E-05) number of electron 320.0000000 magnetization augmentation part 24.2947670 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8500 2.4295 1.2235 1.2235 0.7315 0.7315 0.3554 0.0564 0.0489 free energy = -0.495811863229E+03 energy without entropy= -0.495744541002E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.6906957E-06 (-0.9276658E-06) number of electron 320.0000000 magnetization augmentation part 24.2947670 magnetization free energy = -0.495811862538E+03 energy without entropy= -0.495744581086E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 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0.044562 0.025328 0.35791 0.19281 23.59965 -0.062498 -0.007593 -0.008782 0.38379 7.70768 18.96603 -0.061574 -0.019100 0.010926 3.96314 5.14311 23.59965 -0.062498 -0.007593 -0.008782 3.98902 2.75738 18.96603 -0.061574 -0.019100 0.010926 ----------------------------------------------------------------------------------- total drift: 0.001492 0.002856 -0.002840 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.7591445128 eV energy without entropy= -500.6918630615 energy(sigma->0) = -500.72550379 d Force = 0.5112231E-02[ 0.139E-02, 0.883E-02] d Energy = 0.5118139E-02-0.591E-05 d Force = 0.3840883E+02[ 0.385E+02, 0.383E+02] d Ewald = 0.3840895E+02-0.126E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2607596E-02 (-0.1527144E+00) number of electron 319.9999999 magnetization augmentation part 24.2990318 magnetization free energy = -0.495814470825E+03 energy without entropy= -0.495747429715E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.6493799E-02 (-0.2815388E-02) number of electron 319.9999999 magnetization augmentation part 24.2393386 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1092 0.1092 free energy = -0.495820964624E+03 energy without entropy= -0.495753505728E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.2888541E-02 (-0.2808486E-02) number of electron 319.9999999 magnetization augmentation part 24.3300261 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5033 0.9544 0.0521 free energy = -0.495818076083E+03 energy without entropy= -0.495754265006E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1419136E-02 (-0.3650161E-04) number of electron 319.9999999 magnetization augmentation part 24.2923623 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8632 1.4963 1.0413 0.0518 free energy = -0.495816656947E+03 energy without entropy= -0.495749170814E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.2448275E-02 (-0.7971229E-03) number of electron 319.9999999 magnetization augmentation part 24.2954669 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7474 1.8697 1.0186 0.0519 0.0495 free energy = -0.495819105222E+03 energy without entropy= -0.495753850296E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2479934E-02 (-0.5468459E-03) number of electron 319.9999999 magnetization augmentation part 24.3003270 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7404 2.0459 0.9747 0.5813 0.0517 0.0482 free energy = -0.495816625289E+03 energy without entropy= -0.495749690862E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2062093E-04 (-0.1525911E-04) number of electron 319.9999999 magnetization augmentation part 24.2965085 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7920 2.2416 1.0244 1.0244 0.3614 0.0517 0.0482 free energy = -0.495816604668E+03 energy without entropy= -0.495749436880E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1863122E-05 (-0.3718704E-05) number of electron 319.9999999 magnetization augmentation part 24.2965085 magnetization free energy = -0.495816606531E+03 energy without entropy= -0.495749185430E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5954 2 -41.5954 3 -44.6555 4 -44.6555 5-100.0682 6 -96.2965 7-100.0682 8 -96.2967 9 -79.8148 10 -76.0898 11 -79.8148 12 -76.0900 13 -79.8474 14 -75.9337 15 -79.8474 16 -75.9335 17 -79.5001 18 -76.4918 19 -79.5001 20 -76.4919 21 -79.6831 22 -76.3286 23 -79.6831 24 -76.3282 25 -78.8479 26 -76.9926 27 -78.8479 28 -76.9925 29 -78.9161 30 -76.6538 31 -78.9161 32 -76.6538 33 -78.3972 34 -77.7658 35 -78.3972 36 -77.7659 37 -80.6149 38 -81.7873 39 -80.6149 40 -81.7873 41 -80.4039 42 -81.0106 43 -80.4039 44 -81.0106 45 -81.6256 46 -80.1251 47 -81.6256 48 -80.1251 49 -42.6950 50 -40.2548 51 -42.6950 52 -40.2548 53 -42.4279 54 -40.3818 55 -42.4279 56 -40.3818 57 -42.4313 58 -40.0488 59 -42.4313 60 -40.0488 61 -42.7031 62 -40.1366 63 -42.7031 64 -40.1367 65 -42.3957 66 -40.9595 67 -42.3957 68 -40.9595 69 -41.6041 70 -41.7397 71 -41.6041 72 -41.7398 73 -43.6303 74 -45.2637 75 -43.6303 76 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0.060498 0.040141 0.019187 0.35751 0.19154 23.59920 -0.037070 -0.005909 0.020413 0.38300 7.70686 18.96613 0.001065 -0.018261 -0.025788 3.96274 5.14184 23.59920 -0.037070 -0.005909 0.020413 3.98823 2.75657 18.96613 0.001065 -0.018261 -0.025788 ----------------------------------------------------------------------------------- total drift: 0.002339 0.000733 0.003005 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.7632814837 eV energy without entropy= -500.6958603830 energy(sigma->0) = -500.72957093 d Force = 0.4128795E-02[ 0.276E-02, 0.550E-02] d Energy = 0.4136971E-02-0.818E-05 d Force = 0.2044953E+02[ 0.205E+02, 0.204E+02] d Ewald = 0.2044953E+02-0.288E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004137 1 .order -0.004129 -0.005501 -0.002757 (g-gl).g = 0.102E-01 g.g = 0.123E-01 gl.gl = 0.149E-01 g(Force) = 0.123E-01 g(Stress)= 0.000E+00 ortho = 0.183E-02 gamma = 0.68337 trial = 0.40599 opt step = 0.81396 (harmonic = 0.81396) maximal distance =0.00796340 next E = -500.764659 (d E = -0.00551) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1555659E-03 (-0.1541599E+00) number of electron 319.9999999 magnetization augmentation part 24.3008644 magnetization free energy = -0.495816449102E+03 energy without entropy= -0.495749484969E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.9820708E-02 (-0.2894372E-02) number of electron 319.9999999 magnetization augmentation part 24.2238319 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0908 0.0908 free energy = -0.495826269809E+03 energy without entropy= -0.495760259473E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.6722778E-02 (-0.3214180E-02) number of electron 319.9999999 magnetization augmentation part 24.3233300 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5067 0.9586 0.0549 free energy = -0.495819547031E+03 energy without entropy= -0.495754772929E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.8572914E-03 (-0.3490032E-04) number of electron 319.9999999 magnetization augmentation part 24.2916670 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9380 1.7440 1.0155 0.0545 free energy = -0.495818689740E+03 energy without entropy= -0.495751093140E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1392857E-02 (-0.5016468E-03) number of electron 319.9999999 magnetization augmentation part 24.3017873 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7609 1.9295 1.0090 0.0547 0.0504 free energy = -0.495820082597E+03 energy without entropy= -0.495754433661E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1389895E-02 (-0.4130257E-03) number of electron 319.9999999 magnetization augmentation part 24.3043153 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7808 2.1269 0.9138 0.7607 0.0545 0.0483 free energy = -0.495818692702E+03 energy without entropy= -0.495752088179E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7288221E-04 (-0.9843352E-05) number of electron 319.9999999 magnetization augmentation part 24.2954903 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8015 2.2640 1.0202 1.0202 0.4018 0.0545 0.0483 free energy = -0.495818619820E+03 energy without entropy= -0.495751266329E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.5079615E-05 (-0.3501932E-05) number of electron 319.9999999 magnetization augmentation part 24.2954903 magnetization free energy = -0.495818624899E+03 energy without entropy= -0.495751200787E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5932 2 -41.5932 3 -44.6647 4 -44.6647 5-100.0739 6 -96.2939 7-100.0738 8 -96.2937 9 -79.8183 10 -76.0874 11 -79.8183 12 -76.0872 13 -79.8682 14 -75.9304 15 -79.8682 16 -75.9306 17 -79.4864 18 -76.4895 19 -79.4864 20 -76.4894 21 -79.6950 22 -76.3246 23 -79.6950 24 -76.3249 25 -78.8416 26 -76.9906 27 -78.8416 28 -76.9906 29 -78.9156 30 -76.6511 31 -78.9156 32 -76.6511 33 -78.3962 34 -77.7648 35 -78.3962 36 -77.7647 37 -80.6242 38 -81.7842 39 -80.6242 40 -81.7842 41 -80.4167 42 -81.0073 43 -80.4167 44 -81.0072 45 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-.228E+03 0.753E+02 0.297E+01 0.233E+03 -.666E+01 0.598E-02 -.464E+01 0.127E-02 -.604E-04 0.106E-02 -.360E+02 0.347E+01 -.237E+02 0.423E+02 -.394E+01 0.191E+02 -.627E+01 0.438E+00 0.450E+01 -.336E-03 0.687E-05 -.149E-01 ----------------------------------------------------------------------------------------------- 0.576E+02 -.144E+02 -.122E+03 0.455E-12 -.227E-12 0.381E-11 -.576E+02 0.144E+02 0.126E+03 -.926E-02 -.442E-01 -.396E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 15.29500 -0.067491 -0.027041 -1.363178 3.60523 4.95029 15.29500 -0.067491 -0.027041 -1.363178 6.77589 8.97723 21.16047 -0.039187 -0.051365 0.042794 3.17065 4.02693 21.16047 -0.039187 -0.051365 0.042794 3.20954 8.12795 18.40137 0.083819 -0.037894 -0.149848 3.99071 1.77351 12.34881 -0.474401 0.333969 -1.755490 6.81477 3.17766 18.40137 0.083819 -0.037894 -0.149848 0.38547 6.72381 12.34881 -0.474401 0.333969 -1.755490 0.71434 2.20162 18.68463 -0.052694 0.002513 0.007471 6.53042 7.73288 12.04996 0.461055 -0.278247 0.330907 4.31957 7.15191 18.68463 -0.052694 0.002513 0.007471 2.92519 2.78258 12.04996 0.461055 -0.278247 0.330907 3.14963 9.11025 19.53887 -0.041853 -0.015277 0.036833 4.03060 0.75340 11.27865 0.007641 0.422549 0.524968 6.75487 4.15996 19.53887 -0.041853 -0.015277 0.036833 0.42537 5.70369 11.27865 0.007641 0.422549 0.524968 3.49760 8.80683 17.12350 -0.006064 -0.005891 0.120528 3.67347 1.12733 13.66933 -0.003262 -0.379116 1.431818 7.10283 3.85654 17.12350 -0.006064 -0.005891 0.120528 0.06823 6.07763 13.66933 -0.003262 -0.379116 1.431818 1.91944 7.39559 18.33300 -0.032685 -0.006977 -0.010663 5.31508 2.45511 12.46706 0.100289 0.080258 0.477736 5.52467 2.44530 18.33300 -0.032685 -0.006977 -0.010663 1.70985 7.40541 12.46706 0.100289 0.080258 0.477736 1.58847 0.70781 16.38946 0.004932 0.102168 0.507811 5.62200 9.19278 14.20054 0.058151 0.090579 0.726791 5.19370 5.65810 16.38946 0.004932 0.102168 0.507811 2.01677 4.24249 14.20054 0.058151 0.090579 0.726791 2.37590 5.00233 16.95806 -0.182999 0.004709 0.446980 4.83457 4.89826 13.63194 -0.116624 -0.015177 0.673945 5.98113 0.05203 16.95806 -0.182999 0.004709 0.446980 1.22934 9.84856 13.63194 -0.116624 -0.015177 0.673945 0.40072 7.92713 15.79183 0.278629 0.192114 1.064105 6.80975 1.97346 14.79817 0.120550 0.095704 0.997456 4.00595 2.97683 15.79183 0.278629 0.192114 1.064105 3.20452 6.92376 14.79817 0.120550 0.095704 0.997456 1.03336 0.38615 20.53014 0.060677 -0.077108 -0.039268 1.06818 7.70802 22.04642 0.170097 0.054403 0.041769 4.63859 5.33645 20.53014 0.060677 -0.077108 -0.039268 4.67341 2.75772 22.04642 0.170097 0.054403 0.041769 1.66582 5.22094 20.61252 -0.050459 0.018158 0.039296 1.88531 2.55663 22.02790 0.001808 -0.015142 0.013126 5.27105 0.27064 20.61252 -0.050459 0.018158 0.039296 5.49055 7.50692 22.02790 0.001808 -0.015142 0.013126 3.17134 5.14831 23.02005 0.069733 -0.000325 -0.110951 3.19301 2.80939 19.55504 -0.070061 0.037815 0.048466 6.77658 0.19802 23.02005 0.069733 -0.000325 -0.110951 6.79825 7.75969 19.55504 -0.070061 0.037815 0.048466 1.35905 1.22616 17.19492 0.186908 -0.153653 -0.240504 5.85142 8.67443 13.39508 0.032560 -0.263847 -0.511748 4.96429 6.17645 17.19492 0.186908 -0.153653 -0.240504 2.24618 3.72414 13.39508 0.032560 -0.263847 -0.511748 2.33469 0.09726 16.61138 -0.188550 0.188068 -0.036110 4.87578 9.80333 13.97862 -0.125696 0.142989 -0.249779 5.93992 5.04756 16.61138 -0.188550 0.188068 -0.036110 1.27055 4.85303 13.97862 -0.125696 0.142989 -0.249779 1.51617 4.51888 16.87672 0.224424 0.128776 -0.084995 5.69430 5.38171 13.71328 0.126376 0.127899 -0.279977 5.12141 9.46917 16.87672 0.224424 0.128776 -0.084995 2.08906 0.43142 13.71328 0.126376 0.127899 -0.279977 2.18513 5.81929 17.47167 -0.031072 -0.129866 -0.126382 5.02534 4.08130 13.11833 0.006721 -0.139203 -0.292594 5.79037 0.86900 17.47167 -0.031072 -0.129866 -0.126382 1.42010 9.03159 13.11833 0.006721 -0.139203 -0.292594 0.98930 7.66266 16.53308 -0.241083 0.012786 -0.552474 6.22117 2.23793 14.05692 -0.153686 0.074496 -0.632251 4.59454 2.71236 16.53308 -0.241083 0.012786 -0.552474 2.61593 7.18823 14.05692 -0.153686 0.074496 -0.632251 0.26598 7.16896 15.18459 -0.033266 -0.409613 -0.677239 6.94449 2.73163 15.40541 -0.034886 -0.200787 -0.552116 3.87121 2.21866 15.18459 -0.033266 -0.409613 -0.677239 3.33926 7.68193 15.40541 -0.034886 -0.200787 -0.552116 0.72342 1.00855 19.79805 0.039463 0.055208 -0.012546 0.61919 7.18292 22.74486 -0.059986 -0.065554 0.024272 4.32866 5.95884 19.79805 0.039463 0.055208 -0.012546 4.22443 2.23263 22.74486 -0.059986 -0.065554 0.024272 1.83785 9.81899 20.12746 -0.015939 0.051455 0.020055 1.91148 8.01936 22.45305 -0.030933 0.031259 -0.063293 5.44309 4.86870 20.12746 -0.015939 0.051455 0.020055 5.51672 3.06907 22.45305 -0.030933 0.031259 -0.063293 0.86590 4.87440 20.11317 -0.012496 0.017357 0.001352 1.06691 2.87688 22.45718 -0.036051 0.013457 0.073094 4.47114 -0.07589 20.11317 -0.012496 0.017357 0.001352 4.67214 7.82717 22.45718 -0.036051 0.013457 0.073094 1.52725 6.16981 20.79867 -0.020541 -0.024390 -0.000371 1.61320 1.74919 21.49941 0.054665 0.020821 -0.008789 5.13248 1.21951 20.79867 -0.020541 -0.024390 -0.000371 5.21843 6.69949 21.49941 0.054665 0.020821 -0.008789 2.39009 5.12483 23.60936 -0.063989 -0.016687 0.100616 2.36551 2.68170 19.02477 0.046248 0.035755 0.013027 5.99532 0.17454 23.60936 -0.063989 -0.016687 0.100616 5.97075 7.63200 19.02477 0.046248 0.035755 0.013027 0.35710 0.19026 23.59874 -0.013242 -0.004319 0.048605 0.38220 7.70605 18.96624 0.064449 -0.017787 -0.063256 3.96234 5.14056 23.59874 -0.013242 -0.004319 0.048605 3.98744 2.75575 18.96624 0.064449 -0.017787 -0.063256 ----------------------------------------------------------------------------------- total drift: -0.001185 -0.000230 0.001149 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.7646954797 eV energy without entropy= -500.6972713669 energy(sigma->0) = -500.73098342 d Force = 0.1396085E-02[ 0.217E-04, 0.277E-02] d Energy = 0.1413996E-02-0.179E-04 d Force = 0.2059839E+02[ 0.206E+02, 0.206E+02] d Ewald = 0.2059839E+02-0.641E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2080464E-02 (-0.7196398E-01) number of electron 320.0000000 magnetization augmentation part 24.2985136 magnetization free energy = -0.495820700283E+03 energy without entropy= -0.495753550394E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2301898E-02 (-0.1296981E-02) number of electron 320.0000000 magnetization augmentation part 24.2655977 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1721 0.1721 free energy = -0.495823002181E+03 energy without entropy= -0.495754716796E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.7110719E-03 (-0.1350301E-02) number of electron 320.0000000 magnetization augmentation part 24.3376043 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5008 0.9520 0.0497 free energy = -0.495823713253E+03 energy without entropy= -0.495760961734E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1961248E-02 (-0.2274051E-04) number of electron 320.0000000 magnetization augmentation part 24.2962226 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0538 2.1196 0.9922 0.0496 free energy = -0.495821752005E+03 energy without entropy= -0.495754474971E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.3622952E-04 (-0.4496053E-04) number of electron 320.0000000 magnetization augmentation part 24.2980362 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8313 2.1714 0.9907 0.0496 0.1134 free energy = -0.495821788234E+03 energy without entropy= -0.495754655061E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.3310126E-04 (-0.1533607E-03) number of electron 320.0000000 magnetization augmentation part 24.2979192 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7438 2.2600 0.9793 0.3830 0.0496 0.0470 free energy = -0.495821821336E+03 energy without entropy= -0.495754714685E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.6860902E-04 (-0.4001021E-04) number of electron 320.0000000 magnetization augmentation part 24.2968916 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7403 2.2950 0.8461 0.8461 0.3580 0.0496 0.0470 free energy = -0.495821752727E+03 energy without entropy= -0.495754547358E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1003838E-05 (-0.8360323E-06) number of electron 320.0000000 magnetization augmentation part 24.2968916 magnetization free energy = -0.495821753730E+03 energy without entropy= -0.495754424032E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5939 2 -41.5939 3 -44.6692 4 -44.6692 5-100.0768 6 -96.2922 7-100.0768 8 -96.2922 9 -79.8247 10 -76.0849 11 -79.8247 12 -76.0849 13 -79.8665 14 -75.9277 15 -79.8665 16 -75.9277 17 -79.4918 18 -76.4885 19 -79.4918 20 -76.4886 21 -79.6977 22 -76.3237 23 -79.6977 24 -76.3236 25 -78.8419 26 -76.9908 27 -78.8419 28 -76.9908 29 -78.9179 30 -76.6508 31 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-.626E+01 0.453E+00 0.451E+01 -.149E-03 0.105E-04 -.814E-02 -.687E+02 -.289E+01 -.228E+03 0.754E+02 0.289E+01 0.233E+03 -.667E+01 0.142E-01 -.464E+01 0.933E-03 -.115E-04 0.654E-03 -.359E+02 0.361E+01 -.236E+02 0.422E+02 -.409E+01 0.190E+02 -.626E+01 0.453E+00 0.451E+01 -.152E-03 0.113E-04 -.813E-02 ----------------------------------------------------------------------------------------------- 0.578E+02 -.141E+02 -.124E+03 -.156E-12 0.202E-12 -.164E-11 -.578E+02 0.141E+02 0.126E+03 -.995E-02 -.298E-01 -.209E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 15.29500 -0.066756 -0.027725 -1.364411 3.60523 4.95029 15.29500 -0.066756 -0.027725 -1.364411 6.77604 8.97838 21.16128 -0.037636 -0.050988 0.045486 3.17081 4.02808 21.16128 -0.037636 -0.050988 0.045486 3.20932 8.12666 18.40223 0.061643 -0.023679 -0.114143 3.99071 1.77351 12.34881 -0.474594 0.333997 -1.764216 6.81455 3.17637 18.40223 0.061643 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14.20054 0.057766 0.090927 0.727802 5.19370 5.65810 16.38946 0.005691 0.101041 0.505496 2.01677 4.24249 14.20054 0.057766 0.090927 0.727802 2.37590 5.00233 16.95806 -0.185330 -0.000410 0.445415 4.83457 4.89826 13.63194 -0.116694 -0.014648 0.674697 5.98113 0.05203 16.95806 -0.185330 -0.000410 0.445415 1.22934 9.84856 13.63194 -0.116694 -0.014648 0.674697 0.40072 7.92713 15.79183 0.278580 0.192542 1.064507 6.80975 1.97346 14.79817 0.121730 0.096931 1.000498 4.00595 2.97683 15.79183 0.278580 0.192542 1.064507 3.20452 6.92376 14.79817 0.121730 0.096931 1.000498 1.03385 0.38756 20.53121 0.052965 -0.067173 -0.054954 1.06981 7.70909 22.04643 0.136696 0.041258 0.046115 4.63909 5.33785 20.53121 0.052965 -0.067173 -0.054954 4.67504 2.75880 22.04643 0.136696 0.041258 0.046115 1.66331 5.22023 20.61536 -0.038028 0.017674 0.040991 1.88667 2.55575 22.02855 0.000642 -0.006628 0.014710 5.26855 0.26994 20.61536 -0.038028 0.017674 0.040991 5.49190 7.50604 22.02855 0.000642 -0.006628 0.014710 3.17092 5.14852 23.02078 0.051314 -0.001073 -0.112514 3.19395 2.81068 19.55594 -0.049617 0.037807 0.050007 6.77616 0.19823 23.02078 0.051314 -0.001073 -0.112514 6.79918 7.76098 19.55594 -0.049617 0.037807 0.050007 1.35905 1.22616 17.19492 0.187191 -0.153971 -0.240475 5.85142 8.67443 13.39508 0.033157 -0.264460 -0.512734 4.96429 6.17645 17.19492 0.187191 -0.153971 -0.240475 2.24618 3.72414 13.39508 0.033157 -0.264460 -0.512734 2.33469 0.09726 16.61138 -0.190915 0.189448 -0.034789 4.87578 9.80333 13.97862 -0.125952 0.143362 -0.250213 5.93992 5.04756 16.61138 -0.190915 0.189448 -0.034789 1.27055 4.85303 13.97862 -0.125952 0.143362 -0.250213 1.51617 4.51888 16.87672 0.227108 0.130462 -0.084249 5.69430 5.38171 13.71328 0.126374 0.127993 -0.280245 5.12141 9.46917 16.87672 0.227108 0.130462 -0.084249 2.08906 0.43142 13.71328 0.126374 0.127993 -0.280245 2.18513 5.81929 17.47167 -0.032108 -0.128606 -0.126259 5.02534 4.08130 13.11833 0.006706 -0.140238 -0.293061 5.79037 0.86900 17.47167 -0.032108 -0.128606 -0.126259 1.42010 9.03159 13.11833 0.006706 -0.140238 -0.293061 0.98930 7.66266 16.53308 -0.240788 0.012624 -0.552580 6.22117 2.23793 14.05692 -0.154855 0.075253 -0.633755 4.59454 2.71236 16.53308 -0.240788 0.012624 -0.552580 2.61593 7.18823 14.05692 -0.154855 0.075253 -0.633755 0.26598 7.16896 15.18459 -0.033477 -0.409975 -0.678069 6.94449 2.73163 15.40541 -0.035225 -0.201529 -0.554342 3.87121 2.21866 15.18459 -0.033477 -0.409975 -0.678069 3.33926 7.68193 15.40541 -0.035225 -0.201529 -0.554342 0.72375 1.01030 19.79872 0.046544 0.043887 -0.003238 0.61850 7.18468 22.74468 -0.040410 -0.051298 0.008690 4.32899 5.96060 19.79872 0.046544 0.043887 -0.003238 4.22374 2.23439 22.74468 -0.040410 -0.051298 0.008690 1.83754 9.81925 20.12781 -0.017424 0.050745 0.022038 1.91246 8.02085 22.45307 -0.021515 0.031178 -0.053383 5.44277 4.86895 20.12781 -0.017424 0.050745 0.022038 5.51769 3.07056 22.45307 -0.021515 0.031178 -0.053383 0.86401 4.87436 20.11548 -0.023230 0.004096 -0.006107 1.06790 2.87496 22.45842 -0.026790 0.007105 0.066075 4.46924 -0.07593 20.11548 -0.023230 0.004096 -0.006107 4.67313 7.82526 22.45842 -0.026790 0.007105 0.066075 1.52627 6.16991 20.79724 -0.017720 -0.012817 0.005650 1.61552 1.74910 21.49815 0.049742 0.020859 -0.002371 5.13151 1.21961 20.79724 -0.017720 -0.012817 0.005650 5.22076 6.69939 21.49815 0.049742 0.020859 -0.002371 2.38998 5.12275 23.61074 -0.056279 -0.016160 0.093375 2.36711 2.68361 19.02594 0.019963 0.030708 0.000227 5.99522 0.17245 23.61074 -0.056279 -0.016160 0.093375 5.97234 7.63391 19.02594 0.019963 0.030708 0.000227 0.35675 0.18941 23.59881 -0.001453 -0.003643 0.056990 0.38217 7.70540 18.96583 0.069213 -0.013612 -0.054839 3.96198 5.13971 23.59881 -0.001453 -0.003643 0.056990 3.98741 2.75510 18.96583 0.069213 -0.013612 -0.054839 ----------------------------------------------------------------------------------- total drift: -0.000285 -0.001698 0.001865 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.7673583515 eV energy without entropy= -500.7000286531 energy(sigma->0) = -500.73369350 d Force = 0.2666357E-02[ 0.240E-02, 0.294E-02] d Energy = 0.2662872E-02 0.348E-05 d Force = 0.1281368E+02[ 0.128E+02, 0.128E+02] d Ewald = 0.1281368E+02 0.477E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002663 1 .order -0.002666 -0.002937 -0.002396 (g-gl).g = 0.209E-01 g.g = 0.191E-01 gl.gl = 0.123E-01 g(Force) = 0.191E-01 g(Stress)= 0.000E+00 ortho = 0.532E-04 gamma = 1.69967 trial = 0.15313 opt step = 0.61251 (harmonic = 0.83194) maximal distance =0.01228949 next E = -500.772673 (d E = -0.00798) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3274612E-02 (-0.6477075E+00) number of electron 320.0000003 magnetization augmentation part 24.3017019 magnetization free energy = -0.495818478115E+03 energy without entropy= -0.495751575691E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1706522E-01 (-0.1148525E-01) number of electron 320.0000003 magnetization augmentation part 24.2273089 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2353 0.2353 free energy = -0.495835543330E+03 energy without entropy= -0.495769315747E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1477058E-01 (-0.1196421E-01) number of electron 320.0000003 magnetization augmentation part 24.4236234 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5083 0.9607 0.0559 free energy = -0.495850313913E+03 energy without entropy= -0.495809059906E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2257773E-01 (-0.2378046E-03) number of electron 320.0000003 magnetization augmentation part 24.2975601 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8489 1.4951 0.9956 0.0559 free energy = -0.495827736187E+03 energy without entropy= -0.495760622906E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1334289E-01 (-0.3743218E-02) number of electron 320.0000003 magnetization augmentation part 24.2863563 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8264 2.2141 0.9820 0.0553 0.0541 free energy = -0.495841079076E+03 energy without entropy= -0.495782817339E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.1330278E-01 (-0.2100217E-02) number of electron 320.0000003 magnetization augmentation part 24.3006719 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7637 2.2622 0.9509 0.4955 0.0550 0.0550 free energy = -0.495827776301E+03 energy without entropy= -0.495760884170E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1930589E-04 (-0.3464870E-04) number of electron 320.0000003 magnetization augmentation part 24.2950451 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7570 2.2938 0.8320 0.8320 0.4743 0.0550 0.0550 free energy = -0.495827795607E+03 energy without entropy= -0.495760566715E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.6794398E-06 (-0.1097940E-04) number of electron 320.0000003 magnetization augmentation part 24.2943336 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8302 2.4013 1.1281 1.1281 0.6851 0.3585 0.0550 0.0550 free energy = -0.495827796286E+03 energy without entropy= -0.495760422652E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1487492E-04 (-0.2263617E-05) number of electron 320.0000003 magnetization augmentation part 24.2979322 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8877 2.4980 1.3012 1.3012 0.7691 0.7691 0.3530 0.0550 0.0550 free energy = -0.495827781411E+03 energy without entropy= -0.495760652188E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5822221E-07 (-0.1151924E-05) number 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0.186E+02 -.623E+01 0.498E+00 0.453E+01 -.340E-04 -.538E-04 0.183E-02 ----------------------------------------------------------------------------------------------- 0.583E+02 -.132E+02 -.127E+03 -.661E-12 0.437E-12 0.457E-11 -.583E+02 0.132E+02 0.126E+03 -.604E-02 0.293E-01 0.547E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 15.29500 -0.064805 -0.029958 -1.367923 3.60523 4.95029 15.29500 -0.064805 -0.029958 -1.367923 6.77652 8.98184 21.16370 -0.033277 -0.049721 0.052940 3.17128 4.03154 21.16370 -0.033277 -0.049721 0.052940 3.20865 8.12280 18.40481 -0.005507 0.016682 -0.002992 3.99071 1.77351 12.34881 -0.477601 0.332223 -1.783780 6.81389 3.17250 18.40481 -0.005507 0.016682 -0.002992 0.38547 6.72381 12.34881 -0.477601 0.332223 -1.783780 0.71633 2.19831 18.67948 -0.064840 -0.013373 0.055333 6.53042 7.73288 12.04996 0.466579 -0.283306 0.339828 4.32157 7.14861 18.67948 -0.064840 -0.013373 0.055333 2.92519 2.78258 12.04996 0.466579 -0.283306 0.339828 3.14456 9.09986 19.55004 -0.031450 -0.098406 -0.014826 4.03060 0.75340 11.27865 0.007205 0.433622 0.542970 6.74979 4.14957 19.55004 -0.031450 -0.098406 -0.014826 0.42537 5.70369 11.27865 0.007205 0.433622 0.542970 3.49349 8.81072 17.13579 0.045662 0.066376 -0.042604 3.67347 1.12733 13.66933 -0.003036 -0.381478 1.440421 7.09873 3.86042 17.13579 0.045662 0.066376 -0.042604 0.06823 6.07763 13.66933 -0.003036 -0.381478 1.440421 1.91786 7.39045 18.32940 -0.001432 -0.022350 0.022597 5.31508 2.45511 12.46706 0.100481 0.080100 0.486524 5.52310 2.44015 18.32940 -0.001432 -0.022350 0.022597 1.70985 7.40541 12.46706 0.100481 0.080100 0.486524 1.58847 0.70781 16.38946 0.008129 0.097720 0.498601 5.62200 9.19278 14.20054 0.057017 0.091617 0.731920 5.19370 5.65810 16.38946 0.008129 0.097720 0.498601 2.01677 4.24249 14.20054 0.057017 0.091617 0.731920 2.37590 5.00233 16.95806 -0.192082 -0.015799 0.440365 4.83457 4.89826 13.63194 -0.117364 -0.013801 0.677238 5.98113 0.05203 16.95806 -0.192082 -0.015799 0.440365 1.22934 9.84856 13.63194 -0.117364 -0.013801 0.677238 0.40072 7.92713 15.79183 0.278331 0.193939 1.066197 6.80975 1.97346 14.79817 0.124975 0.100343 1.009745 4.00595 2.97683 15.79183 0.278331 0.193939 1.066197 3.20452 6.92376 14.79817 0.124975 0.100343 1.009745 1.03534 0.39177 20.53444 0.032158 -0.038379 -0.101795 1.07469 7.71231 22.04646 0.036213 0.002309 0.058207 4.64058 5.34206 20.53444 0.032158 -0.038379 -0.101795 4.67993 2.76201 22.04646 0.036213 0.002309 0.058207 1.65580 5.21811 20.62387 -0.001523 0.021439 0.048520 1.89073 2.55311 22.03052 -0.003174 0.016889 0.019169 5.26104 0.26782 20.62387 -0.001523 0.021439 0.048520 5.49597 7.50340 22.03052 -0.003174 0.016889 0.019169 3.16967 5.14915 23.02296 -0.003787 -0.003290 -0.116973 3.19676 2.81456 19.55865 0.012819 0.037315 0.054205 6.77490 0.19886 23.02296 -0.003787 -0.003290 -0.116973 6.80200 7.76486 19.55865 0.012819 0.037315 0.054205 1.35905 1.22616 17.19492 0.188040 -0.154991 -0.240105 5.85142 8.67443 13.39508 0.034966 -0.266586 -0.515850 4.96429 6.17645 17.19492 0.188040 -0.154991 -0.240105 2.24618 3.72414 13.39508 0.034966 -0.266586 -0.515850 2.33469 0.09726 16.61138 -0.197790 0.193355 -0.030772 4.87578 9.80333 13.97862 -0.127185 0.144888 -0.251625 5.93992 5.04756 16.61138 -0.197790 0.193355 -0.030772 1.27055 4.85303 13.97862 -0.127185 0.144888 -0.251625 1.51617 4.51888 16.87672 0.234879 0.135280 -0.081961 5.69430 5.38171 13.71328 0.127052 0.128575 -0.281078 5.12141 9.46917 16.87672 0.234879 0.135280 -0.081961 2.08906 0.43142 13.71328 0.127052 0.128575 -0.281078 2.18513 5.81929 17.47167 -0.035198 -0.124817 -0.125463 5.02534 4.08130 13.11833 0.006528 -0.142282 -0.294493 5.79037 0.86900 17.47167 -0.035198 -0.124817 -0.125463 1.42010 9.03159 13.11833 0.006528 -0.142282 -0.294493 0.98930 7.66266 16.53308 -0.239874 0.012094 -0.552494 6.22117 2.23793 14.05692 -0.158272 0.077450 -0.638233 4.59454 2.71236 16.53308 -0.239874 0.012094 -0.552494 2.61593 7.18823 14.05692 -0.158272 0.077450 -0.638233 0.26598 7.16896 15.18459 -0.034116 -0.411259 -0.680956 6.94449 2.73163 15.40541 -0.036166 -0.203441 -0.560559 3.87121 2.21866 15.18459 -0.034116 -0.411259 -0.680956 3.33926 7.68193 15.40541 -0.036166 -0.203441 -0.560559 0.72474 1.01557 19.80073 0.067580 0.009866 0.024443 0.61643 7.18998 22.74415 0.018699 -0.010160 -0.036408 4.32998 5.96586 19.80073 0.067580 0.009866 0.024443 4.22166 2.23968 22.74415 0.018699 -0.010160 -0.036408 1.83659 9.82001 20.12885 -0.022789 0.049199 0.028497 1.91537 8.02532 22.45316 0.009186 0.032206 -0.022009 5.44182 4.86971 20.12885 -0.022789 0.049199 0.028497 5.52061 3.07503 22.45316 0.009186 0.032206 -0.022009 0.85833 4.87423 20.12243 -0.055414 -0.035745 -0.028616 1.07086 2.86922 22.46214 -0.000459 -0.010979 0.045791 4.46356 -0.07606 20.12243 -0.055414 -0.035745 -0.028616 4.67610 7.81952 22.46214 -0.000459 -0.010979 0.045791 1.52336 6.17021 20.79294 -0.008226 0.016413 0.021943 1.62249 1.74881 21.49436 0.035147 0.021710 0.017529 5.12860 1.21991 20.79294 -0.008226 0.016413 0.021943 5.22772 6.69910 21.49436 0.035147 0.021710 0.017529 2.38967 5.11650 23.61487 -0.034969 -0.014167 0.072248 2.37190 2.68935 19.02946 -0.059880 0.015778 -0.038372 5.99491 0.16621 23.61487 -0.034969 -0.014167 0.072248 5.97713 7.63965 19.02946 -0.059880 0.015778 -0.038372 0.35568 0.18687 23.59901 0.035965 -0.001993 0.083168 0.38208 7.70344 18.96463 0.082603 -0.001107 -0.028509 3.96091 5.13716 23.59901 0.035965 -0.001993 0.083168 3.98732 2.75314 18.96463 0.082603 -0.001107 -0.028509 ----------------------------------------------------------------------------------- total drift: 0.001510 -0.001914 0.002490 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.7720122286 eV energy without entropy= -500.7049152170 energy(sigma->0) = -500.73846372 d Force = 0.4706532E-02[ 0.222E-02, 0.719E-02] d Energy = 0.4653877E-02 0.527E-04 d Force = 0.3858380E+02[ 0.387E+02, 0.385E+02] d Ewald = 0.3858378E+02 0.141E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8441222E-03 (-0.1300973E+00) number of electron 320.0000003 magnetization augmentation part 24.2990986 magnetization free energy = -0.495826937289E+03 energy without entropy= -0.495759893636E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2620374E-02 (-0.2343004E-02) number of electron 320.0000003 magnetization augmentation part 24.2764388 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3697 0.3697 free energy = -0.495829557663E+03 energy without entropy= -0.495761471059E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.7555483E-02 (-0.1037260E-02) number of electron 320.0000003 magnetization augmentation part 24.3801011 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4981 0.9456 0.0505 free energy = -0.495837113145E+03 energy without entropy= -0.495782904111E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.8311599E-02 (-0.7913525E-04) number of electron 320.0000003 magnetization augmentation part 24.2980496 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6602 0.9650 0.9650 0.0506 free energy = -0.495828801547E+03 energy without entropy= -0.495761742773E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.2935990E-02 (-0.1051955E-02) number of electron 320.0000003 magnetization augmentation part 24.2975931 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8265 2.2299 0.9771 0.0499 0.0491 free energy = -0.495831737536E+03 energy without entropy= -0.495766999462E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.2903122E-02 (-0.4867879E-03) number of electron 320.0000003 magnetization augmentation part 24.2981450 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7718 2.2558 0.9520 0.5516 0.0497 0.0497 free energy = -0.495828834415E+03 energy without entropy= -0.495761777605E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1371310E-04 (-0.9515706E-05) number of electron 320.0000003 magnetization augmentation part 24.2961955 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7500 2.2683 0.8286 0.8286 0.4754 0.0496 0.0496 free energy = -0.495828848128E+03 energy without entropy= -0.495761674384E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1080447E-05 (-0.2357309E-05) number of electron 320.0000003 magnetization augmentation part 24.2961955 magnetization free energy = -0.495828847047E+03 energy without entropy= -0.495761642798E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5991 2 -41.5991 3 -44.6871 4 -44.6871 5-100.0893 6 -96.2840 7-100.0893 8 -96.2840 9 -79.8527 10 -76.0739 11 -79.8527 12 -76.0741 13 -79.8593 14 -75.9160 15 -79.8593 16 -75.9156 17 -79.5132 18 -76.4831 19 -79.5132 20 -76.4833 21 -79.7098 22 -76.3160 23 -79.7098 24 -76.3158 25 -78.8450 26 -76.9927 27 -78.8450 28 -76.9926 29 -78.9290 30 -76.6495 31 -78.9290 32 -76.6495 33 -78.4025 34 -77.7803 35 -78.4024 36 -77.7804 37 -80.6320 38 -81.7649 39 -80.6320 40 -81.7649 41 -80.4430 42 -80.9989 43 -80.4430 44 -80.9989 45 -81.6361 46 -80.1899 47 -81.6361 48 -80.1899 49 -42.6939 50 -40.2512 51 -42.6939 52 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-.164E-03 0.117E-04 -.101E-01 ----------------------------------------------------------------------------------------------- 0.586E+02 -.127E+02 -.123E+03 0.101E-11 0.799E-13 -.238E-11 -.586E+02 0.128E+02 0.126E+03 -.378E-01 -.393E-01 -.254E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 15.29500 -0.063929 -0.030922 -1.369456 3.60523 4.95029 15.29500 -0.063929 -0.030922 -1.369456 6.77673 8.98339 21.16478 -0.031322 -0.049302 0.057505 3.17150 4.03309 21.16478 -0.031322 -0.049302 0.057505 3.20835 8.12106 18.40597 -0.035614 0.034087 0.046814 3.99071 1.77351 12.34881 -0.475784 0.334722 -1.777095 6.81359 3.17077 18.40597 -0.035614 0.034087 0.046814 0.38547 6.72381 12.34881 -0.475784 0.334722 -1.777095 0.71700 2.19720 18.67775 -0.069420 -0.018187 0.071730 6.53042 7.73288 12.04996 0.461983 -0.279294 0.336724 4.32224 7.14749 18.67775 -0.069420 -0.018187 0.071730 2.92519 2.78258 12.04996 0.461983 -0.279294 0.336724 3.14285 9.09637 19.55380 -0.027453 -0.126030 -0.033775 4.03060 0.75340 11.27865 0.006524 0.426689 0.533342 6.74809 4.14607 19.55380 -0.027453 -0.126030 -0.033775 0.42537 5.70369 11.27865 0.006524 0.426689 0.533342 3.49211 8.81202 17.13992 0.063326 0.090806 -0.097604 3.67347 1.12733 13.66933 -0.003264 -0.382497 1.444017 7.09735 3.86173 17.13992 0.063326 0.090806 -0.097604 0.06823 6.07763 13.66933 -0.003264 -0.382497 1.444017 1.91733 7.38872 18.32819 0.009338 -0.027080 0.034043 5.31508 2.45511 12.46706 0.105058 0.081883 0.487158 5.52257 2.43842 18.32819 0.009338 -0.027080 0.034043 1.70985 7.40541 12.46706 0.105058 0.081883 0.487158 1.58847 0.70781 16.38946 0.009239 0.096178 0.495537 5.62200 9.19278 14.20054 0.056935 0.091751 0.733697 5.19370 5.65810 16.38946 0.009239 0.096178 0.495537 2.01677 4.24249 14.20054 0.056935 0.091751 0.733697 2.37590 5.00233 16.95806 -0.195285 -0.022686 0.438326 4.83457 4.89826 13.63194 -0.117919 -0.013584 0.678496 5.98113 0.05203 16.95806 -0.195285 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0.26598 7.16896 15.18459 -0.034370 -0.411931 -0.682298 6.94449 2.73163 15.40541 -0.036576 -0.204440 -0.563398 3.87121 2.21866 15.18459 -0.034370 -0.411931 -0.682298 3.33926 7.68193 15.40541 -0.036576 -0.204440 -0.563398 0.72519 1.01792 19.80164 0.076954 -0.005481 0.036769 0.61550 7.19235 22.74391 0.045343 0.006618 -0.054706 4.33042 5.96822 19.80164 0.076954 -0.005481 0.036769 4.22073 2.24205 22.74391 0.045343 0.006618 -0.054706 1.83617 9.82035 20.12931 -0.025476 0.048596 0.031845 1.91668 8.02733 22.45319 0.026993 0.034411 -0.005175 5.44140 4.87006 20.12931 -0.025476 0.048596 0.031845 5.52192 3.07703 22.45319 0.026993 0.034411 -0.005175 0.85578 4.87417 20.12555 -0.069665 -0.053673 -0.038535 1.07219 2.86665 22.46381 0.008512 -0.017589 0.038407 4.46101 -0.07612 20.12555 -0.069665 -0.053673 -0.038535 4.67743 7.81694 22.46381 0.008512 -0.017589 0.038407 1.52205 6.17034 20.79101 -0.003409 0.026688 0.028929 1.62561 1.74868 21.49266 0.028712 0.022421 0.027353 5.12729 1.22005 20.79101 -0.003409 0.026688 0.028929 5.23085 6.69897 21.49266 0.028712 0.022421 0.027353 2.38953 5.11370 23.61672 -0.028260 -0.012889 0.063907 2.37404 2.69193 19.03103 -0.096085 0.009177 -0.055893 5.99477 0.16341 23.61672 -0.028260 -0.012889 0.063907 5.97928 7.64222 19.03103 -0.096085 0.009177 -0.055893 0.35520 0.18573 23.59910 0.055312 -0.001489 0.096095 0.38204 7.70256 18.96409 0.088177 0.004521 -0.016273 3.96044 5.13602 23.59910 0.055312 -0.001489 0.096095 3.98728 2.75227 18.96409 0.088177 0.004521 -0.016273 ----------------------------------------------------------------------------------- total drift: 0.000630 0.000174 -0.001573 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.7724738966 eV energy without entropy= -500.7052696472 energy(sigma->0) = -500.73887177 d Force = 0.4686559E-03[-0.599E-04, 0.997E-03] d Energy = 0.4616680E-03 0.699E-05 d Force = 0.1736365E+02[ 0.174E+02, 0.173E+02] d Ewald = 0.1736365E+02-0.709E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2176202E-02 (-0.1652235E+00) number of electron 320.0000003 magnetization augmentation part 24.2945394 magnetization free energy = -0.495831024329E+03 energy without entropy= -0.495763841282E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2912989E-02 (-0.2875082E-02) number of electron 320.0000003 magnetization augmentation part 24.3137388 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4435 0.4435 free energy = -0.495833937318E+03 energy without entropy= -0.495768354319E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.7624390E-02 (-0.1540216E-03) number of electron 320.0000003 magnetization augmentation part 24.2209206 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5236 0.9918 0.0554 free energy = -0.495841561708E+03 energy without entropy= -0.495775841685E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.8183245E-02 (-0.1068993E-02) number of electron 320.0000003 magnetization augmentation part 24.2949939 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5516 0.9506 0.6486 0.0556 free energy = -0.495833378463E+03 energy without entropy= -0.495766195825E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.2636287E-02 (-0.1208145E-02) number of electron 320.0000003 magnetization augmentation part 24.2955466 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7354 1.7778 1.0597 0.0559 0.0481 free energy = -0.495836014751E+03 energy without entropy= -0.495770988474E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2619989E-02 (-0.4547325E-03) number of electron 320.0000003 magnetization augmentation part 24.2977789 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8292 2.0750 0.9835 0.9835 0.0560 0.0482 free energy = -0.495833394762E+03 energy without entropy= -0.495766415340E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.8998595E-05 (-0.9022183E-05) number of electron 320.0000003 magnetization augmentation part 24.2977789 magnetization free energy = -0.495833403760E+03 energy without entropy= -0.495766361484E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5986 2 -41.5986 3 -44.6902 4 -44.6902 5-100.0928 6 -96.2839 7-100.0928 8 -96.2839 9 -79.8563 10 -76.0755 11 -79.8563 12 -76.0759 13 -79.8694 14 -75.9165 15 -79.8694 16 -75.9157 17 -79.5088 18 -76.4842 19 -79.5088 20 -76.4844 21 -79.7142 22 -76.3143 23 -79.7142 24 -76.3139 25 -78.8419 26 -76.9926 27 -78.8419 28 -76.9925 29 -78.9270 30 -76.6489 31 -78.9270 32 -76.6489 33 -78.4024 34 -77.7819 35 -78.4024 36 -77.7820 37 -80.6376 38 -81.7612 39 -80.6376 40 -81.7612 41 -80.4453 42 -81.0005 43 -80.4453 44 -81.0005 45 -81.6338 46 -80.1934 47 -81.6338 48 -80.1934 49 -42.6917 50 -40.2513 51 -42.6917 52 -40.2512 53 -42.4256 54 -40.3800 55 -42.4256 56 -40.3799 57 -42.4479 58 -40.0433 59 -42.4480 60 -40.0434 61 -42.7112 62 -40.1296 63 -42.7112 64 -40.1297 65 -42.4031 66 -40.9668 67 -42.4030 68 -40.9669 69 -41.6066 70 -41.7627 71 -41.6065 72 -41.7628 73 -43.6309 74 -45.2292 75 -43.6309 76 -45.2292 77 -43.5778 78 -45.2367 79 -43.5778 80 -45.2367 81 -43.4387 82 -44.8094 83 -43.4387 84 -44.8094 85 -44.2617 86 -44.0243 87 -44.2617 88 -44.0243 89 -45.2178 90 -43.6109 91 -45.2178 92 -43.6109 93 -45.2379 94 -43.4727 95 -45.2379 96 -43.4727 E-fermi : -2.1946 XC(G=0): -4.4518 alpha+bet : -3.1374 Fermi energy: -2.1946018116 k-point 1 : 0.0000 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1289920 Edisp (eV): -4.94280 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 212.73865 212.73865 212.73865 Ewald 76689.81675 76653.21410-82979.04912 -263.93819 1005.03729 391.62290 Hartree 81500.63586 81715.65609-75666.75567 -149.40080 477.58457 200.61793 E(xc) -1468.17781 -1470.21957 -1470.73212 -0.77027 3.03112 0.90728 Local ************************154367.69482 382.81084 -1339.94419 -537.78596 n-local -844.76473 -845.16898 -848.62698 1.18491 4.37890 1.25054 augment 207.20946 214.03870 214.88173 2.12511 -9.75363 -3.79598 Kinetic 6064.25420 6161.74446 6174.30935 28.66391 -142.93524 -52.87848 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.65499 -6.90016 -6.17937 0.00598 0.16935 0.06772 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-.687E+02 -.248E+01 -.228E+03 0.753E+02 0.244E+01 0.232E+03 -.666E+01 0.601E-01 -.462E+01 -.508E-03 -.849E-04 -.735E-03 -.351E+02 0.442E+01 -.229E+02 0.413E+02 -.497E+01 0.184E+02 -.616E+01 0.540E+00 0.454E+01 0.145E-04 -.674E-04 0.486E-02 -.687E+02 -.248E+01 -.228E+03 0.753E+02 0.244E+01 0.232E+03 -.666E+01 0.601E-01 -.462E+01 -.509E-03 -.837E-04 -.736E-03 -.351E+02 0.442E+01 -.229E+02 0.413E+02 -.497E+01 0.184E+02 -.616E+01 0.540E+00 0.454E+01 0.371E-04 -.504E-04 0.488E-02 ----------------------------------------------------------------------------------------------- 0.583E+02 -.126E+02 -.126E+03 -.213E-13 0.240E-13 -.325E-11 -.584E+02 0.126E+02 0.125E+03 0.976E-01 0.181E-01 0.110E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 15.29500 -0.063398 -0.031058 -1.368546 3.60523 4.95029 15.29500 -0.063398 -0.031058 -1.368546 6.77652 8.98436 21.16673 -0.024774 -0.040562 0.052546 3.17129 4.03406 21.16673 -0.024774 -0.040562 0.052546 3.20754 8.11968 18.40785 -0.027396 0.033241 -0.026368 3.99071 1.77351 12.34881 -0.482772 0.332874 -1.791289 6.81278 3.16939 18.40785 -0.027396 0.033241 -0.026368 0.38547 6.72381 12.34881 -0.482772 0.332874 -1.791289 0.71676 2.19576 18.67689 -0.064371 -0.012669 0.075390 6.53042 7.73288 12.04996 0.468831 -0.284752 0.343641 4.32199 7.14606 18.67689 -0.064371 -0.012669 0.075390 2.92519 2.78258 12.04996 0.468831 -0.284752 0.343641 3.14065 9.09090 19.55734 -0.018471 -0.094165 -0.000003 4.03060 0.75340 11.27865 0.009049 0.435206 0.546236 6.74589 4.14061 19.55734 -0.018471 -0.094165 -0.000003 0.42537 5.70369 11.27865 0.009049 0.435206 0.546236 3.49152 8.81467 17.14298 0.053648 0.063581 -0.060763 3.67347 1.12733 13.66933 -0.003565 -0.382559 1.444806 7.09675 3.86437 17.14298 0.053648 0.063581 -0.060763 0.06823 6.07763 13.66933 -0.003565 -0.382559 1.444806 1.91690 7.38650 18.32737 0.010733 -0.025996 0.034934 5.31508 2.45511 12.46706 0.102635 0.080693 0.488075 5.52213 2.43621 18.32737 0.010733 -0.025996 0.034934 1.70985 7.40541 12.46706 0.102635 0.080693 0.488075 1.58847 0.70781 16.38946 0.007049 0.097621 0.492687 5.62200 9.19278 14.20054 0.056534 0.091864 0.734048 5.19370 5.65810 16.38946 0.007049 0.097621 0.492687 2.01677 4.24249 14.20054 0.056534 0.091864 0.734048 2.37590 5.00233 16.95806 -0.193992 -0.027367 0.435593 4.83457 4.89826 13.63194 -0.117892 -0.013433 0.678548 5.98113 0.05203 16.95806 -0.193992 -0.027367 0.435593 1.22934 9.84856 13.63194 -0.117892 -0.013433 0.678548 0.40072 7.92713 15.79183 0.278246 0.194570 1.067297 6.80975 1.97346 14.79817 0.126955 0.103009 1.015975 4.00595 2.97683 15.79183 0.278246 0.194570 1.067297 3.20452 6.92376 14.79817 0.126955 0.103009 1.015975 1.03704 0.39530 20.53572 -0.010650 -0.024870 -0.070213 1.07905 7.71506 22.04734 -0.016954 0.008455 0.019343 4.64227 5.34560 20.53572 -0.010650 -0.024870 -0.070213 4.68429 2.76477 22.04734 -0.016954 0.008455 0.019343 1.64906 5.21652 20.63245 -0.028199 0.002085 0.013849 1.89443 2.55104 22.03262 -0.000087 0.030945 0.017570 5.25429 0.26622 20.63245 -0.028199 0.002085 0.013849 5.49967 7.50134 22.03262 -0.000087 0.030945 0.017570 3.16811 5.14967 23.02333 -0.009888 -0.005838 0.006852 3.19994 2.81866 19.56192 0.019149 0.014596 -0.026543 6.77335 0.19938 23.02333 -0.009888 -0.005838 0.006852 6.80518 7.76895 19.56192 0.019149 0.014596 -0.026543 1.35905 1.22616 17.19492 0.187979 -0.156010 -0.240263 5.85142 8.67443 13.39508 0.036003 -0.267672 -0.517383 4.96429 6.17645 17.19492 0.187979 -0.156010 -0.240263 2.24618 3.72414 13.39508 0.036003 -0.267672 -0.517383 2.33469 0.09726 16.61138 -0.200296 0.194222 -0.026051 4.87578 9.80333 13.97862 -0.127880 0.145752 -0.252335 5.93992 5.04756 16.61138 -0.200296 0.194222 -0.026051 1.27055 4.85303 13.97862 -0.127880 0.145752 -0.252335 1.51617 4.51888 16.87672 0.238184 0.137980 -0.079072 5.69430 5.38171 13.71328 0.127580 0.128962 -0.281344 5.12141 9.46917 16.87672 0.238184 0.137980 -0.079072 2.08906 0.43142 13.71328 0.127580 0.128962 -0.281344 2.18513 5.81929 17.47167 -0.037112 -0.122503 -0.125294 5.02534 4.08130 13.11833 0.006362 -0.142806 -0.295287 5.79037 0.86900 17.47167 -0.037112 -0.122503 -0.125294 1.42010 9.03159 13.11833 0.006362 -0.142806 -0.295287 0.98930 7.66266 16.53308 -0.239207 0.011540 -0.553038 6.22117 2.23793 14.05692 -0.160316 0.078983 -0.640636 4.59454 2.71236 16.53308 -0.239207 0.011540 -0.553038 2.61593 7.18823 14.05692 -0.160316 0.078983 -0.640636 0.26598 7.16896 15.18459 -0.034527 -0.412114 -0.682396 6.94449 2.73163 15.40541 -0.036677 -0.204236 -0.564185 3.87121 2.21866 15.18459 -0.034527 -0.412114 -0.682396 3.33926 7.68193 15.40541 -0.036677 -0.204236 -0.564185 0.72672 1.02036 19.80310 0.068077 0.006427 0.007939 0.61513 7.19497 22.74290 0.046447 -0.008383 -0.025411 4.33196 5.97066 19.80310 0.068077 0.006427 0.007939 4.22037 2.24467 22.74290 0.046447 -0.008383 -0.025411 1.83536 9.82139 20.13025 0.003299 0.027724 0.012351 1.91845 8.02994 22.45316 0.025211 0.026647 0.007003 5.44060 4.87109 20.13025 0.003299 0.027724 0.012351 5.52369 3.07964 22.45316 0.025211 0.026647 0.007003 0.85210 4.87337 20.12833 -0.027351 -0.044893 -0.012358 1.07373 2.86366 22.46611 0.014118 -0.023549 0.032478 4.45734 -0.07693 20.12833 -0.027351 -0.044893 -0.012358 4.67896 7.81396 22.46611 0.014118 -0.023549 0.032478 1.52062 6.17085 20.78935 0.000224 0.035239 0.034042 1.62934 1.74885 21.49123 0.020896 0.023450 0.036688 5.12585 1.22056 20.78935 0.000224 0.035239 0.034042 5.23457 6.69914 21.49123 0.020896 0.023450 0.036688 2.38900 5.11054 23.61958 0.027425 -0.009752 0.005777 2.37500 2.69480 19.03194 -0.053917 0.014600 -0.020089 5.99423 0.16024 23.61958 0.027425 -0.009752 0.005777 5.98024 7.64509 19.03194 -0.053917 0.014600 -0.020089 0.35545 0.18449 23.60052 -0.015059 0.000386 0.031595 0.38322 7.70169 18.96328 0.060117 0.014536 0.023608 3.96069 5.13479 23.60052 -0.015059 0.000386 0.031595 3.98845 2.75139 18.96328 0.060117 0.014536 0.023608 ----------------------------------------------------------------------------------- total drift: 0.001794 -0.002203 -0.002743 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.7762059216 eV energy without entropy= -500.7091636454 energy(sigma->0) = -500.74268478 d Force = 0.3699443E-02[ 0.247E-02, 0.493E-02] d Energy = 0.3732025E-02-0.326E-04 d Force = 0.1942760E+02[ 0.194E+02, 0.194E+02] d Ewald = 0.1942760E+02-0.300E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003732 1 .order -0.003699 -0.004932 -0.002467 (g-gl).g = 0.146E-01 g.g = 0.175E-01 gl.gl = 0.191E-01 g(Force) = 0.175E-01 g(Stress)= 0.000E+00 ortho =-0.291E-03 gamma = 0.76718 trial = 0.28619 opt step = 0.57269 (harmonic = 0.57269) maximal distance =0.00954340 next E = -500.777408 (d E = -0.00493) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2573035E-03 (-0.1655867E+00) number of electron 320.0000001 magnetization augmentation part 24.2922659 magnetization free energy = -0.495833137458E+03 energy without entropy= -0.495765912971E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3284700E-02 (-0.2922750E-02) number of electron 320.0000001 magnetization augmentation part 24.3187863 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3009 0.3009 free energy = -0.495836422158E+03 energy without entropy= -0.495771624258E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.4821536E-02 (-0.1773779E-03) number of electron 320.0000001 magnetization augmentation part 24.2299661 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5227 0.9928 0.0527 free energy = -0.495841243694E+03 energy without entropy= -0.495774430115E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.5606418E-02 (-0.7894038E-03) number of electron 320.0000001 magnetization augmentation part 24.2922393 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4288 0.9936 0.2399 0.0529 free energy = -0.495835637276E+03 energy without entropy= -0.495768427377E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1002261E-02 (-0.1148165E-02) number of electron 320.0000001 magnetization augmentation part 24.2954235 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7048 1.6780 1.0406 0.0531 0.0473 free energy = -0.495836639537E+03 energy without entropy= -0.495770467461E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1070081E-02 (-0.2750021E-03) number of electron 320.0000001 magnetization augmentation part 24.2960163 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7103 1.9699 1.0341 0.4471 0.0532 0.0474 free energy = -0.495835569455E+03 energy without entropy= -0.495768649585E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.9966479E-05 (-0.2509717E-04) number of electron 320.0000001 magnetization augmentation part 24.2951348 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7990 2.2620 1.0383 1.0383 0.3545 0.0532 0.0474 free energy = -0.495835559489E+03 energy without entropy= -0.495768487052E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1882279E-05 (-0.3374894E-05) number of electron 320.0000001 magnetization augmentation part 24.2951348 magnetization free energy = -0.495835557607E+03 energy without entropy= -0.495768438979E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5976 2 -41.5976 3 -44.6937 4 -44.6937 5-100.0963 6 -96.2830 7-100.0963 8 -96.2831 9 -79.8602 10 -76.0734 11 -79.8602 12 -76.0730 13 -79.8797 14 -75.9143 15 -79.8797 16 -75.9149 17 -79.5038 18 -76.4829 19 -79.5038 20 -76.4830 21 -79.7188 22 -76.3149 23 -79.7188 24 -76.3149 25 -78.8382 26 -76.9921 27 -78.8382 28 -76.9921 29 -78.9246 30 -76.6483 31 -78.9246 32 -76.6483 33 -78.4019 34 -77.7831 35 -78.4019 36 -77.7831 37 -80.6434 38 -81.7573 39 -80.6434 40 -81.7573 41 -80.4479 42 -81.0029 43 -80.4479 44 -81.0029 45 -81.6324 46 -80.1977 47 -81.6324 48 -80.1977 49 -42.6888 50 -40.2506 51 -42.6888 52 -40.2506 53 -42.4216 54 -40.3794 55 -42.4216 56 -40.3794 57 -42.4458 58 -40.0426 59 -42.4458 60 -40.0426 61 -42.7088 62 -40.1291 63 -42.7088 64 -40.1290 65 -42.4029 66 -40.9674 67 -42.4029 68 -40.9674 69 -41.6059 70 -41.7645 71 -41.6059 72 -41.7645 73 -43.6427 74 -45.2372 75 -43.6427 76 -45.2372 77 -43.6012 78 -45.2387 79 -43.6012 80 -45.2387 81 -43.4312 82 -44.8100 83 -43.4312 84 -44.8100 85 -44.2652 86 -44.0257 87 -44.2652 88 -44.0257 89 -45.1926 90 -43.6021 91 -45.1926 92 -43.6021 93 -45.2083 94 -43.4610 95 -45.2083 96 -43.4610 E-fermi : -2.1936 XC(G=0): -4.4507 alpha+bet : -3.1374 Fermi energy: -2.1935819160 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5068 2.00000 2 -28.4950 2.00000 3 -26.3926 2.00000 4 -26.3555 2.00000 5 -26.1895 2.00000 6 -26.1618 2.00000 7 -25.6567 2.00000 8 -25.6498 2.00000 9 -25.2909 2.00000 10 -25.1953 2.00000 11 -25.0612 2.00000 12 -25.0320 2.00000 13 -24.8359 2.00000 14 -24.8243 2.00000 15 -24.7906 2.00000 16 -24.7792 2.00000 17 -24.3734 2.00000 18 -24.3710 2.00000 19 -24.3326 2.00000 20 -24.2832 2.00000 21 -24.2244 2.00000 22 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----------------------------------------------------------------------------------------------- 0.582E+02 -.123E+02 -.124E+03 -.782E-12 0.706E-12 0.406E-11 -.582E+02 0.123E+02 0.124E+03 -.912E-03 -.384E-02 0.148E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 15.29500 -0.062678 -0.031135 -1.367327 3.60523 4.95029 15.29500 -0.062678 -0.031135 -1.367327 6.77632 8.98533 21.16869 -0.018230 -0.032120 0.048832 3.17108 4.03504 21.16869 -0.018230 -0.032120 0.048832 3.20673 8.11831 18.40973 -0.018818 0.032502 -0.101037 3.99071 1.77351 12.34881 -0.478493 0.333798 -1.787824 6.81197 3.16801 18.40973 -0.018818 0.032502 -0.101037 0.38547 6.72381 12.34881 -0.478493 0.333798 -1.787824 0.71652 2.19432 18.67603 -0.060319 -0.007203 0.078949 6.53042 7.73288 12.04996 0.466259 -0.282756 0.341002 4.32175 7.14462 18.67603 -0.060319 -0.007203 0.078949 2.92519 2.78258 12.04996 0.466259 -0.282756 0.341002 3.13845 9.08543 19.56088 -0.010665 -0.065855 0.034615 4.03060 0.75340 11.27865 0.007403 0.432855 0.542468 6.74369 4.13514 19.56088 -0.010665 -0.065855 0.034615 0.42537 5.70369 11.27865 0.007403 0.432855 0.542468 3.49092 8.81732 17.14604 0.044351 0.037082 -0.025298 3.67347 1.12733 13.66933 -0.003205 -0.382495 1.444804 7.09616 3.86702 17.14604 0.044351 0.037082 -0.025298 0.06823 6.07763 13.66933 -0.003205 -0.382495 1.444804 1.91646 7.38428 18.32655 0.012740 -0.024628 0.036004 5.31508 2.45511 12.46706 0.102445 0.080571 0.489255 5.52170 2.43399 18.32655 0.012740 -0.024628 0.036004 1.70985 7.40541 12.46706 0.102445 0.080571 0.489255 1.58847 0.70781 16.38946 0.004736 0.098991 0.489233 5.62200 9.19278 14.20054 0.056481 0.091892 0.734278 5.19370 5.65810 16.38946 0.004736 0.098991 0.489233 2.01677 4.24249 14.20054 0.056481 0.091892 0.734278 2.37590 5.00233 16.95806 -0.192712 -0.032125 0.432744 4.83457 4.89826 13.63194 -0.117900 -0.013688 0.678390 5.98113 0.05203 16.95806 -0.192712 -0.032125 0.432744 1.22934 9.84856 13.63194 -0.117900 -0.013688 0.678390 0.40072 7.92713 15.79183 0.278265 0.194778 1.067347 6.80975 1.97346 14.79817 0.127557 0.104017 1.017625 4.00595 2.97683 15.79183 0.278265 0.194778 1.067347 3.20452 6.92376 14.79817 0.127557 0.104017 1.017625 1.03806 0.39695 20.53556 -0.043675 -0.022100 -0.017526 1.08122 7.71637 22.04821 -0.023418 0.032840 -0.025435 4.64330 5.34725 20.53556 -0.043675 -0.022100 -0.017526 4.68646 2.76608 22.04821 -0.023418 0.032840 -0.025435 1.64568 5.21587 20.63722 -0.073236 -0.020037 -0.019960 1.89631 2.55015 22.03384 0.004743 0.033542 0.014226 5.25091 0.26558 20.63722 -0.073236 -0.020037 -0.019960 5.50155 7.50045 22.03384 0.004743 0.033542 0.014226 3.16712 5.14991 23.02272 0.008067 -0.008216 0.132090 3.20187 2.82102 19.56399 -0.001927 -0.006444 -0.107776 6.77235 0.19962 23.02272 0.008067 -0.008216 0.132090 6.80710 7.77131 19.56399 -0.001927 -0.006444 -0.107776 1.35905 1.22616 17.19492 0.187559 -0.156610 -0.240761 5.85142 8.67443 13.39508 0.035685 -0.267622 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15.18459 -0.034605 -0.412332 -0.682340 6.94449 2.73163 15.40541 -0.036763 -0.204061 -0.565002 3.87121 2.21866 15.18459 -0.034605 -0.412332 -0.682340 3.33926 7.68193 15.40541 -0.036763 -0.204061 -0.565002 0.72826 1.02281 19.80458 0.059334 0.018381 -0.020997 0.61477 7.19759 22.74189 0.047147 -0.025200 0.006367 4.33349 5.97310 19.80458 0.059334 0.018381 -0.020997 4.22000 2.24730 22.74189 0.047147 -0.025200 0.006367 1.83456 9.82242 20.13119 0.032546 0.006504 -0.007233 1.92022 8.03255 22.45313 0.027567 0.020706 0.021954 5.43979 4.87213 20.13119 0.032546 0.006504 -0.007233 5.52546 3.08226 22.45313 0.027567 0.020706 0.021954 0.84842 4.87257 20.13113 0.014571 -0.036404 0.014092 1.07527 2.86067 22.46842 0.017076 -0.028183 0.028445 4.45365 -0.07773 20.13113 0.014571 -0.036404 0.014092 4.68050 7.81097 22.46842 0.017076 -0.028183 0.028445 1.51917 6.17137 20.78770 0.004050 0.041648 0.039194 1.63307 1.74902 21.48979 0.013480 0.024895 0.046931 5.12441 1.22107 20.78770 0.004050 0.041648 0.039194 5.23830 6.69931 21.48979 0.013480 0.024895 0.046931 2.38846 5.10737 23.62244 0.079499 -0.005906 -0.051169 2.37597 2.69767 19.03285 -0.012181 0.020096 0.015284 5.99369 0.15708 23.62244 0.079499 -0.005906 -0.051169 5.98120 7.64797 19.03285 -0.012181 0.020096 0.015284 0.35571 0.18325 23.60195 -0.081643 0.002383 -0.030954 0.38439 7.70082 18.96248 0.032133 0.024949 0.063846 3.96094 5.13355 23.60195 -0.081643 0.002383 -0.030954 3.98963 2.75052 18.96248 0.032133 0.024949 0.063846 ----------------------------------------------------------------------------------- total drift: 0.000580 -0.002017 -0.000758 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.7775411313 eV energy without entropy= -500.7104225036 energy(sigma->0) = -500.74398182 d Force = 0.1289157E-02[ 0.108E-03, 0.247E-02] d Energy = 0.1335210E-02-0.461E-04 d Force = 0.1949141E+02[ 0.195E+02, 0.195E+02] d Ewald = 0.1949141E+02-0.258E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2538236E-02 (-0.1199516E+00) number of electron 320.0000000 magnetization augmentation part 24.2968653 magnetization free energy = -0.495838097725E+03 energy without entropy= -0.495771051595E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2172956E-02 (-0.2013214E-02) number of electron 320.0000000 magnetization augmentation part 24.2782333 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3073 0.3073 free energy = -0.495840270681E+03 energy without entropy= -0.495772280094E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2994398E-02 (-0.2603929E-03) number of electron 320.0000000 magnetization augmentation part 24.3494645 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4942 0.9388 0.0496 free energy = -0.495843265079E+03 energy without entropy= -0.495782998856E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.3494399E-02 (-0.4592575E-04) number of electron 320.0000000 magnetization augmentation part 24.2943328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6419 0.9382 0.9382 0.0493 free energy = -0.495839770680E+03 energy without entropy= -0.495772599390E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.1862784E-02 (-0.7178320E-03) number of electron 320.0000000 magnetization augmentation part 24.2980109 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7598 1.9672 0.9741 0.0489 0.0489 free energy = -0.495841633464E+03 energy without entropy= -0.495776223962E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.1867268E-02 (-0.3657582E-03) number of electron 320.0000000 magnetization augmentation part 24.2964888 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7330 2.1745 0.9557 0.4366 0.0489 0.0489 free energy = -0.495839766196E+03 energy without entropy= -0.495772706042E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.3187983E-05 (-0.1407709E-04) number of electron 320.0000000 magnetization augmentation part 24.2956390 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7584 2.2485 0.9223 0.9223 0.3592 0.0489 0.0489 free energy = -0.495839769384E+03 energy without entropy= -0.495772693052E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.8122151E-06 (-0.1917483E-05) number of electron 320.0000000 magnetization augmentation part 24.2956390 magnetization free energy = -0.495839770197E+03 energy without entropy= -0.495772565692E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5970 2 -41.5970 3 -44.6984 4 -44.6984 5-100.0967 6 -96.2812 7-100.0967 8 -96.2811 9 -79.8524 10 -76.0709 11 -79.8524 12 -76.0711 13 -79.8748 14 -75.9124 15 -79.8748 16 -75.9121 17 -79.5167 18 -76.4810 19 -79.5167 20 -76.4810 21 -79.7192 22 -76.3126 23 -79.7192 24 -76.3127 25 -78.8374 26 -76.9917 27 -78.8374 28 -76.9917 29 -78.9221 30 -76.6476 31 -78.9221 32 -76.6476 33 -78.4016 34 -77.7855 35 -78.4016 36 -77.7855 37 -80.6394 38 -81.7562 39 -80.6394 40 -81.7562 41 -80.4469 42 -81.0090 43 -80.4469 44 -81.0090 45 -81.6391 46 -80.1973 47 -81.6391 48 -80.1974 49 -42.6868 50 -40.2497 51 -42.6868 52 -40.2497 53 -42.4226 54 -40.3788 55 -42.4226 56 -40.3788 57 -42.4460 58 -40.0418 59 -42.4460 60 -40.0418 61 -42.7059 62 -40.1281 63 -42.7058 64 -40.1281 65 -42.4029 66 -40.9683 67 -42.4029 68 -40.9684 69 -41.6053 70 -41.7685 71 -41.6053 72 -41.7685 73 -43.6432 74 -45.2407 75 -43.6432 76 -45.2407 77 -43.6034 78 -45.2283 79 -43.6034 80 -45.2283 81 -43.4342 82 -44.8181 83 -43.4342 84 -44.8181 85 -44.2535 86 -44.0320 87 -44.2535 88 -44.0320 89 -45.2141 90 -43.6024 91 -45.2141 92 -43.6024 93 -45.2265 94 -43.4627 95 -45.2265 96 -43.4627 E-fermi : -2.1918 XC(G=0): -4.4487 alpha+bet : -3.1374 Fermi energy: -2.1917912252 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.5070 2.00000 2 -28.4952 2.00000 3 -26.3928 2.00000 4 -26.3531 2.00000 5 -26.2061 2.00000 6 -26.1757 2.00000 7 -25.6625 2.00000 8 -25.6558 2.00000 9 -25.2905 2.00000 10 -25.1964 2.00000 11 -25.0574 2.00000 12 -25.0290 2.00000 13 -24.8354 2.00000 14 -24.8235 2.00000 15 -24.7887 2.00000 16 -24.7772 2.00000 17 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0.453E+01 0.154E-04 -.163E-04 -.826E-02 ----------------------------------------------------------------------------------------------- 0.580E+02 -.123E+02 -.121E+03 -.533E-12 -.417E-12 -.270E-12 -.580E+02 0.123E+02 0.123E+03 -.263E-01 -.369E-01 -.213E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 15.29500 -0.062776 -0.032040 -1.366543 3.60523 4.95029 15.29500 -0.062776 -0.032040 -1.366543 6.77586 8.98553 21.17097 -0.014775 -0.019892 0.029792 3.17063 4.03524 21.17097 -0.014775 -0.019892 0.029792 3.20581 8.11781 18.40947 -0.001876 -0.003749 -0.044478 3.99071 1.77351 12.34881 -0.477752 0.334408 -1.781297 6.81105 3.16751 18.40947 -0.001876 -0.003749 -0.044478 0.38547 6.72381 12.34881 -0.477752 0.334408 -1.781297 0.71533 2.19312 18.67670 -0.052596 0.009789 0.049929 6.53042 7.73288 12.04996 0.462907 -0.280060 0.338356 4.32057 7.14342 18.67670 -0.052596 0.009789 0.049929 2.92519 2.78258 12.04996 0.462907 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8.67443 13.39508 0.035501 -0.267744 -0.517326 4.96429 6.17645 17.19492 0.186946 -0.156372 -0.238072 2.24618 3.72414 13.39508 0.035501 -0.267744 -0.517326 2.33469 0.09726 16.61138 -0.201760 0.196839 -0.023369 4.87578 9.80333 13.97862 -0.128180 0.146188 -0.252813 5.93992 5.04756 16.61138 -0.201760 0.196839 -0.023369 1.27055 4.85303 13.97862 -0.128180 0.146188 -0.252813 1.51617 4.51888 16.87672 0.242396 0.141083 -0.076622 5.69430 5.38171 13.71328 0.127816 0.129196 -0.281443 5.12141 9.46917 16.87672 0.242396 0.141083 -0.076622 2.08906 0.43142 13.71328 0.127816 0.129196 -0.281443 2.18513 5.81929 17.47167 -0.037885 -0.121288 -0.124533 5.02534 4.08130 13.11833 0.006208 -0.142704 -0.295464 5.79037 0.86900 17.47167 -0.037885 -0.121288 -0.124533 1.42010 9.03159 13.11833 0.006208 -0.142704 -0.295464 0.98930 7.66266 16.53308 -0.240233 0.010103 -0.553212 6.22117 2.23793 14.05692 -0.161868 0.080424 -0.641960 4.59454 2.71236 16.53308 -0.240233 0.010103 -0.553212 2.61593 7.18823 14.05692 -0.161868 0.080424 -0.641960 0.26598 7.16896 15.18459 -0.034553 -0.412612 -0.682691 6.94449 2.73163 15.40541 -0.036783 -0.204748 -0.568154 3.87121 2.21866 15.18459 -0.034553 -0.412612 -0.682691 3.33926 7.68193 15.40541 -0.036783 -0.204748 -0.568154 0.73040 1.02495 19.80533 0.041776 0.030976 -0.043316 0.61527 7.19915 22.74123 0.048964 -0.032882 0.020131 4.33563 5.97525 19.80533 0.041776 0.030976 -0.043316 4.22051 2.24885 22.74123 0.048964 -0.032882 0.020131 1.83449 9.82331 20.13177 0.038786 -0.006211 -0.012865 1.92201 8.03486 22.45347 0.000279 0.007990 0.013831 5.43973 4.87302 20.13177 0.038786 -0.006211 -0.012865 5.52724 3.08457 22.45347 0.000279 0.007990 0.013831 0.84589 4.87136 20.13346 0.004484 -0.037261 0.010743 1.07671 2.85795 22.47063 0.002723 -0.022381 0.034667 4.45112 -0.07894 20.13346 0.004484 -0.037261 0.010743 4.68194 7.80825 22.47063 0.002723 -0.022381 0.034667 1.51816 6.17244 20.78710 0.005670 -0.002352 0.030098 1.63610 1.74956 21.48949 0.007349 0.019305 0.047680 5.12339 1.22215 20.78710 0.005670 -0.002352 0.030098 5.24133 6.69986 21.48949 0.007349 0.019305 0.047680 2.38937 5.10489 23.62375 0.029316 -0.006767 -0.017010 2.37649 2.70017 19.03379 -0.004644 0.016592 0.008812 5.99460 0.15459 23.62375 0.029316 -0.006767 -0.017010 5.98172 7.65046 19.03379 -0.004644 0.016592 0.008812 0.35455 0.18236 23.60251 -0.038300 0.002333 -0.002744 0.38581 7.70057 18.96293 0.037659 0.026161 0.051868 3.95978 5.13266 23.60251 -0.038300 0.002333 -0.002744 3.99105 2.75028 18.96293 0.037659 0.026161 0.051868 ----------------------------------------------------------------------------------- total drift: -0.000541 -0.000848 -0.001482 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.7809837969 eV energy without entropy= -500.7137792920 energy(sigma->0) = -500.74738154 d Force = 0.3422925E-02[ 0.273E-02, 0.412E-02] d Energy = 0.3442666E-02-0.197E-04 d Force = 0.1714909E+02[ 0.172E+02, 0.171E+02] d Ewald = 0.1714909E+02 0.274E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003443 1 .order -0.003423 -0.004118 -0.002728 (g-gl).g = 0.110E-01 g.g = 0.118E-01 gl.gl = 0.175E-01 g(Force) = 0.118E-01 g(Stress)= 0.000E+00 ortho = 0.378E-03 gamma = 0.62801 trial = 0.34349 opt step = 1.01795 (harmonic = 1.01795) maximal distance =0.00967287 next E = -500.783643 (d E = -0.00610) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2177908E-02 (-0.4625646E+00) number of electron 319.9999996 magnetization augmentation part 24.3018896 magnetization free energy = -0.495837591476E+03 energy without entropy= -0.495770702430E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.9952106E-02 (-0.7634030E-02) number of electron 319.9999996 magnetization augmentation part 24.2490989 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1952 0.1952 free energy = -0.495847543582E+03 energy without entropy= -0.495779762600E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3944024E-02 (-0.4432831E-02) number of electron 319.9999996 magnetization augmentation part 24.3762626 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4988 0.9463 0.0512 free energy = -0.495851487606E+03 energy without entropy= -0.495796197120E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.7542656E-02 (-0.1019606E-03) number of electron 319.9999996 magnetization augmentation part 24.2956290 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9924 1.9335 0.9928 0.0510 free energy = -0.495843944951E+03 energy without entropy= -0.495776698473E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.2440064E-02 (-0.7942477E-03) number of electron 319.9999996 magnetization augmentation part 24.3003804 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7952 2.0913 0.9890 0.0512 0.0494 free energy = -0.495846385015E+03 energy without entropy= -0.495781528889E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2482332E-02 (-0.5653710E-03) number of electron 319.9999996 magnetization augmentation part 24.3021340 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8214 2.2268 0.8903 0.8903 0.0509 0.0489 free energy = -0.495843902683E+03 energy without entropy= -0.495777140070E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.7603037E-05 (-0.9705216E-05) number of electron 319.9999996 magnetization augmentation part 24.3021340 magnetization free energy = -0.495843895080E+03 energy without entropy= -0.495776672186E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -44.7063 4 -44.7063 5-100.0962 6 -96.2788 7-100.0962 8 -96.2783 9 -79.8361 10 -76.0666 11 -79.8361 12 -76.0660 13 -79.8638 14 -75.9089 15 -79.8638 16 -75.9095 17 -79.5399 18 -76.4793 19 -79.5399 20 -76.4792 21 -79.7190 22 -76.3094 23 -79.7190 24 -76.3090 25 -78.8355 26 -76.9917 27 -78.8355 28 -76.9917 29 -78.9167 30 -76.6468 31 -78.9167 32 -76.6468 33 -78.4011 34 -77.7907 35 -78.4012 36 -77.7907 37 -80.6301 38 -81.7536 39 -80.6301 40 -81.7536 41 -80.4438 42 -81.0199 43 -80.4438 44 -81.0199 45 -81.6527 46 -80.1950 47 -81.6527 48 -80.1950 49 -42.6829 50 -40.2487 51 -42.6829 52 -40.2487 53 -42.4245 54 -40.3783 55 -42.4245 56 -40.3784 57 -42.4459 58 -40.0410 59 -42.4459 60 -40.0409 61 -42.6995 62 -40.1269 63 -42.6995 64 -40.1267 65 -42.4028 66 -40.9709 67 -42.4029 68 -40.9708 69 -41.6047 70 -41.7769 71 -41.6048 72 -41.7768 73 -43.6422 74 -45.2477 75 -43.6422 76 -45.2477 77 -43.6057 78 -45.2069 79 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134 -5.9000 2.00000 135 -5.7712 2.00000 136 -5.7528 2.00000 137 -5.3977 2.00000 138 -5.1710 2.00000 139 -4.7353 2.00000 140 -4.7039 2.00000 141 -4.6796 2.00000 142 -4.6115 2.00000 143 -4.5076 2.00000 144 -4.4637 2.00000 145 -4.3304 2.00000 146 -4.2318 2.00000 147 -4.0740 2.00000 148 -4.0483 2.00000 149 -4.0460 2.00000 150 -4.0431 2.00000 151 -3.9457 2.00000 152 -3.8856 2.00000 153 -3.5740 2.00000 154 -3.5647 2.00000 155 -2.5912 2.00000 156 -2.5400 2.00000 157 -2.4821 2.00000 158 -2.2981 1.99801 159 -2.2717 1.98105 160 -2.2061 1.37584 161 -2.2036 1.32580 162 -1.3648 0.00000 163 -0.9795 0.00000 164 -0.2977 0.00000 165 0.1722 0.00000 166 0.4272 0.00000 167 0.6776 0.00000 168 1.0946 0.00000 169 1.2633 0.00000 170 1.4574 0.00000 171 1.5974 0.00000 172 1.7529 0.00000 173 1.9072 0.00000 174 2.0229 0.00000 175 2.1061 0.00000 176 2.2989 0.00000 177 2.4622 0.00000 178 2.5072 0.00000 179 2.6533 0.00000 180 2.6625 0.00000 181 2.7323 0.00000 182 2.7577 0.00000 183 2.8289 0.00000 184 3.0428 0.00000 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-.229E+03 -.750E+02 -.167E+01 0.234E+03 0.651E+01 0.366E+00 -.482E+01 -.623E-03 -.107E-02 0.257E-02 0.388E+02 0.618E+01 -.253E+02 -.453E+02 -.714E+01 0.212E+02 0.659E+01 0.960E+00 0.407E+01 0.298E-03 -.485E-04 -.161E-01 -.688E+02 -.222E+01 -.228E+03 0.756E+02 0.215E+01 0.232E+03 -.669E+01 0.931E-01 -.464E+01 0.127E-02 -.265E-04 0.278E-02 -.346E+02 0.503E+01 -.229E+02 0.408E+02 -.563E+01 0.184E+02 -.614E+01 0.606E+00 0.453E+01 0.158E-03 -.935E-04 -.158E-01 -.688E+02 -.222E+01 -.228E+03 0.756E+02 0.215E+01 0.232E+03 -.669E+01 0.931E-01 -.464E+01 0.127E-02 -.270E-04 0.278E-02 -.346E+02 0.503E+01 -.229E+02 0.408E+02 -.563E+01 0.184E+02 -.614E+01 0.606E+00 0.453E+01 0.167E-03 -.934E-04 -.158E-01 ----------------------------------------------------------------------------------------------- 0.575E+02 -.123E+02 -.117E+03 0.924E-13 -.790E-13 0.690E-11 -.574E+02 0.124E+02 0.121E+03 -.509E-01 -.373E-01 -.405E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 15.29500 -0.063031 -0.033858 -1.364460 3.60523 4.95029 15.29500 -0.063031 -0.033858 -1.364460 6.77496 8.98592 21.17544 -0.008061 0.004018 -0.009056 3.16973 4.03563 21.17544 -0.008061 0.004018 -0.009056 3.20400 8.11682 18.40897 0.031303 -0.074135 0.068647 3.99071 1.77351 12.34881 -0.477188 0.333279 -1.778258 6.80924 3.16653 18.40897 0.031303 -0.074135 0.068647 0.38547 6.72381 12.34881 -0.477188 0.333279 -1.778258 0.71301 2.19076 18.67800 -0.036644 0.043580 -0.007728 6.53042 7.73288 12.04996 0.459575 -0.276273 0.335892 4.31825 7.14106 18.67800 -0.036644 0.043580 -0.007728 2.92519 2.78258 12.04996 0.459575 -0.276273 0.335892 3.13301 9.06999 19.57049 -0.008352 0.017315 0.022017 4.03060 0.75340 11.27865 0.007217 0.424223 0.530349 6.73825 4.11970 19.57049 -0.008352 0.017315 0.022017 0.42537 5.70369 11.27865 0.007217 0.424223 0.530349 3.49177 8.82505 17.15163 0.012088 -0.005592 -0.013024 3.67347 1.12733 13.66933 -0.002998 -0.383899 1.447674 7.09700 3.87476 17.15163 0.012088 -0.005592 -0.013024 0.06823 6.07763 13.66933 -0.002998 -0.383899 1.447674 1.91611 7.37812 18.32649 -0.000357 0.005471 -0.043414 5.31508 2.45511 12.46706 0.108896 0.082913 0.488900 5.52135 2.42783 18.32649 -0.000357 0.005471 -0.043414 1.70985 7.40541 12.46706 0.108896 0.082913 0.488900 1.58847 0.70781 16.38946 0.003559 0.097341 0.482329 5.62200 9.19278 14.20054 0.055783 0.091917 0.735739 5.19370 5.65810 16.38946 0.003559 0.097341 0.482329 2.01677 4.24249 14.20054 0.055783 0.091917 0.735739 2.37590 5.00233 16.95806 -0.191651 -0.044642 0.421582 4.83457 4.89826 13.63194 -0.118117 -0.013282 0.679492 5.98113 0.05203 16.95806 -0.191651 -0.044642 0.421582 1.22934 9.84856 13.63194 -0.118117 -0.013282 0.679492 0.40072 7.92713 15.79183 0.280188 0.196408 1.066185 6.80975 1.97346 14.79817 0.130686 0.107730 1.026154 4.00595 2.97683 15.79183 0.280188 0.196408 1.066185 3.20452 6.92376 14.79817 0.130686 0.107730 1.026154 1.03821 0.39955 20.53432 -0.043704 -0.045678 0.092449 1.08492 7.72092 22.04890 0.053248 0.088363 -0.031377 4.64345 5.34984 20.53432 -0.043704 -0.045678 0.092449 4.69015 2.77062 22.04890 0.053248 0.088363 -0.031377 1.63453 5.21344 20.64690 -0.020720 0.096830 0.027928 1.90074 2.54982 22.03725 0.053967 0.021612 -0.003288 5.23977 0.26315 20.64690 -0.020720 0.096830 0.027928 5.50598 7.50012 22.03725 0.053967 0.021612 -0.003288 3.16530 5.15004 23.02785 0.031335 -0.003071 -0.051369 3.20606 2.82597 19.56330 -0.072374 0.003671 -0.038093 6.77053 0.19975 23.02785 0.031335 -0.003071 -0.051369 6.81130 7.77627 19.56330 -0.072374 0.003671 -0.038093 1.35905 1.22616 17.19492 0.185647 -0.155803 -0.232381 5.85142 8.67443 13.39508 0.035631 -0.268285 -0.517867 4.96429 6.17645 17.19492 0.185647 -0.155803 -0.232381 2.24618 3.72414 13.39508 0.035631 -0.268285 -0.517867 2.33469 0.09726 16.61138 -0.205748 0.203666 -0.023427 4.87578 9.80333 13.97862 -0.128518 0.146782 -0.253265 5.93992 5.04756 16.61138 -0.205748 0.203666 -0.023427 1.27055 4.85303 13.97862 -0.128518 0.146782 -0.253265 1.51617 4.51888 16.87672 0.250950 0.146070 -0.075081 5.69430 5.38171 13.71328 0.128220 0.129517 -0.281627 5.12141 9.46917 16.87672 0.250950 0.146070 -0.075081 2.08906 0.43142 13.71328 0.128220 0.129517 -0.281627 2.18513 5.81929 17.47167 -0.038473 -0.119697 -0.121885 5.02534 4.08130 13.11833 0.006003 -0.142723 -0.295764 5.79037 0.86900 17.47167 -0.038473 -0.119697 -0.121885 1.42010 9.03159 13.11833 0.006003 -0.142723 -0.295764 0.98930 7.66266 16.53308 -0.242698 0.007833 -0.551726 6.22117 2.23793 14.05692 -0.163755 0.081885 -0.643743 4.59454 2.71236 16.53308 -0.242698 0.007833 -0.551726 2.61593 7.18823 14.05692 -0.163755 0.081885 -0.643743 0.26598 7.16896 15.18459 -0.034397 -0.412960 -0.683086 6.94449 2.73163 15.40541 -0.036838 -0.205995 -0.573987 3.87121 2.21866 15.18459 -0.034397 -0.412960 -0.683086 3.33926 7.68193 15.40541 -0.036838 -0.205995 -0.573987 0.73460 1.02916 19.80683 0.007506 0.055588 -0.086650 0.61627 7.20221 22.73995 0.052811 -0.046949 0.045581 4.33984 5.97946 19.80683 0.007506 0.055588 -0.086650 4.22150 2.25191 22.73995 0.052811 -0.046949 0.045581 1.83436 9.82506 20.13292 0.051341 -0.031340 -0.023957 1.92552 8.03940 22.45414 -0.055011 -0.017844 -0.003479 5.43959 4.87476 20.13292 0.051341 -0.031340 -0.023957 5.53076 3.08911 22.45414 -0.055011 -0.017844 -0.003479 0.84092 4.86898 20.13805 -0.015225 -0.039169 0.003738 1.07954 2.85262 22.47497 -0.023042 -0.012347 0.044987 4.44615 -0.08131 20.13805 -0.015225 -0.039169 0.003738 4.68477 7.80291 22.47497 -0.023042 -0.012347 0.044987 1.51616 6.17455 20.78592 0.008674 -0.091462 0.012512 1.64205 1.75062 21.48890 -0.004849 0.008402 0.048643 5.12139 1.22426 20.78592 0.008674 -0.091462 0.012512 5.24729 6.70092 21.48890 -0.004849 0.008402 0.048643 2.39116 5.10001 23.62631 -0.067938 -0.009431 0.049803 2.37752 2.70507 19.03563 0.010775 0.009591 -0.003472 5.99639 0.14972 23.62631 -0.067938 -0.009431 0.049803 5.98275 7.65536 19.03563 0.010775 0.009591 -0.003472 0.35227 0.18061 23.60361 0.046096 0.002128 0.052147 0.38860 7.70009 18.96383 0.048194 0.028301 0.028715 3.95750 5.13090 23.60361 0.046096 0.002128 0.052147 3.99383 2.74980 18.96383 0.048194 0.028301 0.028715 ----------------------------------------------------------------------------------- total drift: -0.002806 0.001770 -0.009685 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.7836294017 eV energy without entropy= -500.7164065077 energy(sigma->0) = -500.75001795 d Force = 0.2591835E-02[-0.173E-03, 0.536E-02] d Energy = 0.2645605E-02-0.538E-04 d Force = 0.3375778E+02[ 0.338E+02, 0.337E+02] d Ewald = 0.3375779E+02-0.579E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.8728227E-03 (-0.1712601E+00) number of electron 319.9999996 magnetization augmentation part 24.2941057 magnetization free energy = -0.495844775505E+03 energy without entropy= -0.495777471934E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.6232998E-02 (-0.3186209E-02) number of electron 319.9999996 magnetization augmentation part 24.3516429 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1454 0.1454 free energy = -0.495851008503E+03 energy without entropy= -0.495790807476E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1579796E-03 (-0.1439682E-03) number of electron 319.9999996 magnetization augmentation part 24.2466538 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5313 1.0121 0.0506 free energy = -0.495850850524E+03 energy without entropy= -0.495783129086E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.3368094E-02 (-0.7449123E-03) number of electron 319.9999996 magnetization augmentation part 24.2955548 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0222 1.9735 1.0425 0.0507 free energy = -0.495847482430E+03 energy without entropy= -0.495780280179E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.1815446E-03 (-0.1402084E-03) number of electron 319.9999996 magnetization augmentation part 24.2975680 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7923 2.0079 1.0427 0.0507 0.0681 free energy = -0.495847663975E+03 energy without entropy= -0.495780797353E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1589128E-03 (-0.2872369E-03) number of electron 319.9999996 magnetization augmentation part 24.2977127 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7586 2.0879 1.0293 0.5778 0.0507 0.0473 free energy = -0.495847505062E+03 energy without entropy= -0.495780505196E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 7) ---------------------------------------