vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 13:34:52 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 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 Si 05Jan2001 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 N 08Apr2002 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 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 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title 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 0.205 0.529 0.310- 31 1.10 32 1.11 8 1.86 7 1.89 2 0.257 0.398 0.261- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.127 0.458 0.211- 37 1.10 39 1.10 38 1.10 8 1.88 4 0.655 0.637 0.503- 52 1.10 53 1.10 13 1.85 12 1.90 5 0.558 0.579 0.503- 55 1.10 56 1.10 57 1.11 12 1.87 6 0.605 0.774 0.503- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.259 0.492 0.268- 18 1.64 17 1.66 2 1.87 1 1.89 8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.88 9 0.350 0.541 0.344- 43 1.49 42 1.50 18 1.67 25 1.76 10 0.440 0.477 0.345- 45 1.49 44 1.50 27 1.73 25 1.75 11 0.365 0.423 0.469- 47 1.48 46 1.49 26 1.72 25 1.77 12 0.616 0.573 0.454- 22 1.65 21 1.66 5 1.87 4 1.90 13 0.653 0.724 0.458- 24 1.66 23 1.68 4 1.85 6 1.87 14 0.646 0.421 0.452- 64 1.50 63 1.52 22 1.64 28 1.73 15 0.582 0.319 0.382- 65 1.51 66 1.53 30 1.69 28 1.72 16 0.575 0.366 0.575- 67 1.47 68 1.49 28 1.76 29 1.82 17 0.272 0.526 0.171- 33 0.99 7 1.66 18 0.298 0.512 0.339- 7 1.64 9 1.67 19 0.183 0.563 0.135- 40 0.96 8 1.68 20 0.123 0.598 0.255- 41 0.96 8 1.67 21 0.614 0.581 0.344- 54 0.98 12 1.66 22 0.635 0.498 0.479- 14 1.64 12 1.65 23 0.649 0.713 0.347- 61 0.96 13 1.68 24 0.700 0.764 0.474- 62 0.99 13 1.66 25 0.385 0.477 0.385- 10 1.75 9 1.76 11 1.77 26 0.336 0.462 0.554- 49 1.01 48 1.02 11 1.72 27 0.462 0.557 0.351- 50 1.02 51 1.03 10 1.73 28 0.600 0.368 0.469- 15 1.72 14 1.73 16 1.76 29 0.613 0.385 0.666- 69 0.92 70 0.94 16 1.82 30 0.616 0.257 0.345- 72 1.03 71 1.06 15 1.69 31 0.193 0.500 0.369- 1 1.10 32 0.213 0.580 0.334- 1 1.11 33 0.246 0.545 0.139- 17 0.99 34 0.252 0.376 0.327- 2 1.10 35 0.289 0.380 0.234- 2 1.10 36 0.230 0.381 0.216- 2 1.10 37 0.100 0.463 0.161- 3 1.10 38 0.112 0.440 0.273- 3 1.10 39 0.149 0.418 0.187- 3 1.10 40 0.165 0.586 0.091- 19 0.96 41 0.095 0.586 0.281- 20 0.96 42 0.367 0.561 0.253- 9 1.50 43 0.349 0.600 0.405- 9 1.49 44 0.464 0.424 0.398- 10 1.50 45 0.442 0.460 0.248- 10 1.49 46 0.333 0.375 0.428- 11 1.49 47 0.404 0.390 0.508- 11 1.48 48 0.304 0.478 0.543- 26 1.02 49 0.352 0.492 0.598- 26 1.01 50 0.484 0.571 0.305- 27 1.02 51 0.468 0.579 0.412- 27 1.03 52 0.651 0.639 0.576- 4 1.10 53 0.689 0.618 0.491- 4 1.10 54 0.626 0.624 0.323- 21 0.98 55 0.559 0.569 0.575- 5 1.10 56 0.536 0.543 0.471- 5 1.10 57 0.544 0.630 0.493- 5 1.11 58 0.604 0.824 0.473- 6 1.10 59 0.607 0.779 0.576- 6 1.10 60 0.573 0.750 0.487- 6 1.10 61 0.656 0.750 0.310- 23 0.96 62 0.701 0.800 0.519- 24 0.99 63 0.658 0.416 0.354- 14 1.52 64 0.685 0.400 0.506- 14 1.50 65 0.539 0.287 0.413- 15 1.51 66 0.573 0.362 0.301- 15 1.53 67 0.539 0.415 0.582- 16 1.47 68 0.559 0.296 0.588- 16 1.49 69 0.618 0.430 0.677- 29 0.92 70 0.637 0.356 0.675- 29 0.94 71 0.641 0.268 0.299- 30 1.06 72 0.626 0.219 0.386- 30 1.03 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. 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: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.205032270 0.528570670 0.310408250 0.257099990 0.398423170 0.260577320 0.126910240 0.457518960 0.210881240 0.655093050 0.637388920 0.503052290 0.558324020 0.579314110 0.503138580 0.605319260 0.773987990 0.502706530 0.258857840 0.491743320 0.268001400 0.158447800 0.537350810 0.229050640 0.350477980 0.541170900 0.343886360 0.439765960 0.476728560 0.344839190 0.364655880 0.423452300 0.469216890 0.615501470 0.573112440 0.454345550 0.652731190 0.723595430 0.458169180 0.645505900 0.420607080 0.451797060 0.581736410 0.318816770 0.382449140 0.575157920 0.365506200 0.575149030 0.271791850 0.525889180 0.170653420 0.298380780 0.511635730 0.339007990 0.183068650 0.563356050 0.134690710 0.122897560 0.598424120 0.254961400 0.613980610 0.581275200 0.344304270 0.634934850 0.498201960 0.479214950 0.648520010 0.713053350 0.347355900 0.700338810 0.764122100 0.473953500 0.385209480 0.477433570 0.385409830 0.335835300 0.461997910 0.553663260 0.461712390 0.556692390 0.351456320 0.600297130 0.368175520 0.469047800 0.612729600 0.385142580 0.666353580 0.615710780 0.257202890 0.345360430 0.193418540 0.499602090 0.368501380 0.212838840 0.579554710 0.334178970 0.245827870 0.544998940 0.139496210 0.252089580 0.376053140 0.326680700 0.288877830 0.379600780 0.233906170 0.230367490 0.381347820 0.216184820 0.100225980 0.463453900 0.160942770 0.111529150 0.439726400 0.273330120 0.149439730 0.417678170 0.187315020 0.164779840 0.585904250 0.091364690 0.094690850 0.586316480 0.281334030 0.366799500 0.560721970 0.253172360 0.349316120 0.599809960 0.405047890 0.463765910 0.424246190 0.398239320 0.441790410 0.459530360 0.248041410 0.333068150 0.374576570 0.428361490 0.403948730 0.389746830 0.507622670 0.303952580 0.478492960 0.543401360 0.352026410 0.491574670 0.597625670 0.484311040 0.571287360 0.304997370 0.467856560 0.578539260 0.412430820 0.650891820 0.638638120 0.576095400 0.688873630 0.617609100 0.490860840 0.625830090 0.624234930 0.323459860 0.558862950 0.569035270 0.575041900 0.535884330 0.542881220 0.471253920 0.544050380 0.629765020 0.492924040 0.604409410 0.824342990 0.473331360 0.607277980 0.779360950 0.575585630 0.573338440 0.749856940 0.487295870 0.656384440 0.750415730 0.309906090 0.700829830 0.800266080 0.518791290 0.657624200 0.415514440 0.353513870 0.685063590 0.399972430 0.506005610 0.539103910 0.286689960 0.413495720 0.572620440 0.362173400 0.300799160 0.539058880 0.415052510 0.581515260 0.558588450 0.296074990 0.587587300 0.617710180 0.429707940 0.676943230 0.636964920 0.356146700 0.674939490 0.641456900 0.268155320 0.298788650 0.625906980 0.218755920 0.386396290 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 Length of vectors 0.033333333 0.050000000 0.066666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129 number of dos NEDOS = 301 number of ions NIONS = 72 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = ****** max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568 dimension x,y,z NGX = 150 NGY = 98 NGZ = 80 dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160 support grid NGXF= 300 NGYF= 196 NGZF= 160 ions per type = 6 10 8 6 42 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 48.92 32.61 24.46*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T 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 = -0.00050 -0.00050 -0.00050 -0.00050 ROPT = -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 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= -0.206E-25a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 12.01 28.09 16.00 14.00 1.00 Ionic Valenz ZVAL = 4.00 4.00 6.00 5.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.77 1.11 0.73 0.75 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 184.0000 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 = 1; SIGMA = 0.20 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 = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.19E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 125.00 843.54 Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386 Thomas-Fermi vector in A = 1.426660 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 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 LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser 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 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 -------------------------------------------------------------------------------------------------------- Static calculation 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 37 real space projection 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) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.20503227 0.52857067 0.31040825 0.25709999 0.39842317 0.26057732 0.12691024 0.45751896 0.21088124 0.65509305 0.63738892 0.50305229 0.55832402 0.57931411 0.50313858 0.60531926 0.77398799 0.50270653 0.25885784 0.49174332 0.26800140 0.15844780 0.53735081 0.22905064 0.35047798 0.54117090 0.34388636 0.43976596 0.47672856 0.34483919 0.36465588 0.42345230 0.46921689 0.61550147 0.57311244 0.45434555 0.65273119 0.72359543 0.45816918 0.64550590 0.42060708 0.45179706 0.58173641 0.31881677 0.38244914 0.57515792 0.36550620 0.57514903 0.27179185 0.52588918 0.17065342 0.29838078 0.51163573 0.33900799 0.18306865 0.56335605 0.13469071 0.12289756 0.59842412 0.25496140 0.61398061 0.58127520 0.34430427 0.63493485 0.49820196 0.47921495 0.64852001 0.71305335 0.34735590 0.70033881 0.76412210 0.47395350 0.38520948 0.47743357 0.38540983 0.33583530 0.46199791 0.55366326 0.46171239 0.55669239 0.35145632 0.60029713 0.36817552 0.46904780 0.61272960 0.38514258 0.66635358 0.61571078 0.25720289 0.34536043 0.19341854 0.49960209 0.36850138 0.21283884 0.57955471 0.33417897 0.24582787 0.54499894 0.13949621 0.25208958 0.37605314 0.32668070 0.28887783 0.37960078 0.23390617 0.23036749 0.38134782 0.21618482 0.10022598 0.46345390 0.16094277 0.11152915 0.43972640 0.27333012 0.14943973 0.41767817 0.18731502 0.16477984 0.58590425 0.09136469 0.09469085 0.58631648 0.28133403 0.36679950 0.56072197 0.25317236 0.34931612 0.59980996 0.40504789 0.46376591 0.42424619 0.39823932 0.44179041 0.45953036 0.24804141 0.33306815 0.37457657 0.42836149 0.40394873 0.38974683 0.50762267 0.30395258 0.47849296 0.54340136 0.35202641 0.49157467 0.59762567 0.48431104 0.57128736 0.30499737 0.46785656 0.57853926 0.41243082 0.65089182 0.63863812 0.57609540 0.68887363 0.61760910 0.49086084 0.62583009 0.62423493 0.32345986 0.55886295 0.56903527 0.57504190 0.53588433 0.54288122 0.47125392 0.54405038 0.62976502 0.49292404 0.60440941 0.82434299 0.47333136 0.60727798 0.77936095 0.57558563 0.57333844 0.74985694 0.48729587 0.65638444 0.75041573 0.30990609 0.70082983 0.80026608 0.51879129 0.65762420 0.41551444 0.35351387 0.68506359 0.39997243 0.50600561 0.53910391 0.28668996 0.41349572 0.57262044 0.36217340 0.30079916 0.53905888 0.41505251 0.58151526 0.55858845 0.29607499 0.58758730 0.61771018 0.42970794 0.67694323 0.63696492 0.35614670 0.67493949 0.64145690 0.26815532 0.29878865 0.62590698 0.21875592 0.38639629 position of ions in cartesian coordinates (Angst): 6.15096810 10.57141340 4.65612375 7.71299970 7.96846340 3.90865980 3.80730720 9.15037920 3.16321860 19.65279150 12.74777840 7.54578435 16.74972060 11.58628220 7.54707870 18.15957780 15.47975980 7.54059795 7.76573520 9.83486640 4.02002100 4.75343400 10.74701620 3.43575960 10.51433940 10.82341800 5.15829540 13.19297880 9.53457120 5.17258785 10.93967640 8.46904600 7.03825335 18.46504410 11.46224880 6.81518325 19.58193570 14.47190860 6.87253770 19.36517700 8.41214160 6.77695590 17.45209230 6.37633540 5.73673710 17.25473760 7.31012400 8.62723545 8.15375550 10.51778360 2.55980130 8.95142340 10.23271460 5.08511985 5.49205950 11.26712100 2.02036065 3.68692680 11.96848240 3.82442100 18.41941830 11.62550400 5.16456405 19.04804550 9.96403920 7.18822425 19.45560030 14.26106700 5.21033850 21.01016430 15.28244200 7.10930250 11.55628440 9.54867140 5.78114745 10.07505900 9.23995820 8.30494890 13.85137170 11.13384780 5.27184480 18.00891390 7.36351040 7.03571700 18.38188800 7.70285160 9.99530370 18.47132340 5.14405780 5.18040645 5.80255620 9.99204180 5.52752070 6.38516520 11.59109420 5.01268455 7.37483610 10.89997880 2.09244315 7.56268740 7.52106280 4.90021050 8.66633490 7.59201560 3.50859255 6.91102470 7.62695640 3.24277230 3.00677940 9.26907800 2.41414155 3.34587450 8.79452800 4.09995180 4.48319190 8.35356340 2.80972530 4.94339520 11.71808500 1.37047035 2.84072550 11.72632960 4.22001045 11.00398500 11.21443940 3.79758540 10.47948360 11.99619920 6.07571835 13.91297730 8.48492380 5.97358980 13.25371230 9.19060720 3.72062115 9.99204450 7.49153140 6.42542235 12.11846190 7.79493660 7.61434005 9.11857740 9.56985920 8.15102040 10.56079230 9.83149340 8.96438505 14.52933120 11.42574720 4.57496055 14.03569680 11.57078520 6.18646230 19.52675460 12.77276240 8.64143100 20.66620890 12.35218200 7.36291260 18.77490270 12.48469860 4.85189790 16.76588850 11.38070540 8.62562850 16.07652990 10.85762440 7.06880880 16.32151140 12.59530040 7.39386060 18.13228230 16.48685980 7.09997040 18.21833940 15.58721900 8.63378445 17.20015320 14.99713880 7.30943805 19.69153320 15.00831460 4.64859135 21.02489490 16.00532160 7.78186935 19.72872600 8.31028880 5.30270805 20.55190770 7.99944860 7.59008415 16.17311730 5.73379920 6.20243580 17.17861320 7.24346800 4.51198740 16.17176640 8.30105020 8.72272890 16.75765350 5.92149980 8.81380950 18.53130540 8.59415880 10.15414845 19.10894760 7.12293400 10.12409235 19.24370700 5.36310640 4.48182975 18.77720940 4.37511840 5.79594435 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 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 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 563002. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7970. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2381 Maximum index for augmentation-charges 1431 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1450651E+04 (-0.4419670E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.49791011 -Hartree energ DENC = -19509.02949065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.83524186 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00493344 eigenvalues EBANDS = -1103.50757168 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1450.65097526 eV energy without entropy = 1450.64604183 energy(sigma->0) = 1450.64933078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1225149E+04 (-0.1148749E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.49791011 -Hartree energ DENC = -19509.02949065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.83524186 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05855010 eigenvalues EBANDS = -2328.71059158 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 225.50157202 eV energy without entropy = 225.44302192 energy(sigma->0) = 225.48205532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5881609E+03 (-0.5849128E+03) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.49791011 -Hartree energ DENC = -19509.02949065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.83524186 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03009976 eigenvalues EBANDS = -2916.84303422 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.65932095 eV energy without entropy = -362.68942071 energy(sigma->0) = -362.66935421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7055183E+02 (-0.7032386E+02) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.49791011 -Hartree energ DENC = -19509.02949065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.83524186 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04380661 eigenvalues EBANDS = -2987.40857390 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.21115378 eV energy without entropy = -433.25496039 energy(sigma->0) = -433.22575598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1565882E+01 (-0.1563064E+01) number of electron 183.9999992 magnetization augmentation part 8.3147255 magnetization Broyden mixing: rms(total) = 0.42729E+01 rms(broyden)= 0.42704E+01 rms(prec ) = 0.44337E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.49791011 -Hartree energ DENC = -19509.02949065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.83524186 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04425004 eigenvalues EBANDS = -2988.97489886 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.77703532 eV energy without entropy = -434.82128535 energy(sigma->0) = -434.79178533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4638762E+02 (-0.1490490E+02) number of electron 183.9999990 magnetization augmentation part 6.4088258 magnetization Broyden mixing: rms(total) = 0.20818E+01 rms(broyden)= 0.20810E+01 rms(prec ) = 0.21201E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1484 1.1484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.49791011 -Hartree energ DENC = -19938.55827340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.24235298 PAW double counting = 10109.52422977 -9964.04822786 entropy T*S EENTRO = 0.05110413 eigenvalues EBANDS = -2533.34021787 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.38941655 eV energy without entropy = -388.44052068 energy(sigma->0) = -388.40645126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3456063E+01 (-0.1329720E+01) number of electron 183.9999987 magnetization augmentation part 6.1151628 magnetization Broyden mixing: rms(total) = 0.10452E+01 rms(broyden)= 0.10449E+01 rms(prec ) = 0.10702E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2844 1.2844 1.2844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.49791011 -Hartree energ DENC = -20080.97540355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.44971834 PAW double counting = 14975.42610937 -14830.67430924 entropy T*S EENTRO = 0.03741229 eigenvalues EBANDS = -2394.93649628 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.93335336 eV energy without entropy = -384.97076565 energy(sigma->0) = -384.94582412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1450865E+01 (-0.1869449E+00) number of electron 183.9999989 magnetization augmentation part 6.2085406 magnetization Broyden mixing: rms(total) = 0.43541E+00 rms(broyden)= 0.43534E+00 rms(prec ) = 0.45458E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4763 2.2775 1.0757 1.0757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.49791011 -Hartree energ DENC = -20153.91396542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.41077498 PAW double counting = 17165.66549469 -17021.13149641 entropy T*S EENTRO = 0.04109910 eigenvalues EBANDS = -2324.29401082 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48248818 eV energy without entropy = -383.52358728 energy(sigma->0) = -383.49618788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5487867E+00 (-0.1473092E+00) number of electron 183.9999987 magnetization augmentation part 6.1810644 magnetization Broyden mixing: rms(total) = 0.12077E+00 rms(broyden)= 0.12062E+00 rms(prec ) = 0.13936E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3120 2.3058 1.0093 1.0093 0.9235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.49791011 -Hartree energ DENC = -20237.06744365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.64144568 PAW double counting = 18856.13136206 -18711.90728681 entropy T*S EENTRO = 0.02834399 eigenvalues EBANDS = -2244.49973849 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.93370152 eV energy without entropy = -382.96204551 energy(sigma->0) = -382.94314951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7040565E-01 (-0.1233561E-01) number of electron 183.9999988 magnetization augmentation part 6.1714228 magnetization Broyden mixing: rms(total) = 0.10053E+00 rms(broyden)= 0.10048E+00 rms(prec ) = 0.11708E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2750 2.2627 1.2245 0.9096 0.9890 0.9890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.49791011 -Hartree energ DENC = -20253.87629803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.09531074 PAW double counting = 18926.57701925 -18782.32426644 entropy T*S EENTRO = 0.04616059 eigenvalues EBANDS = -2228.12083768 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.86329586 eV energy without entropy = -382.90945645 energy(sigma->0) = -382.87868273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2982492E-01 (-0.1250586E-01) number of electron 183.9999988 magnetization augmentation part 6.1734615 magnetization Broyden mixing: rms(total) = 0.81008E-01 rms(broyden)= 0.80827E-01 rms(prec ) = 0.95338E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1857 2.2634 1.3914 1.0038 1.0038 0.7261 0.7261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.49791011 -Hartree energ DENC = -20267.21824282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.30398140 PAW double counting = 18917.94481987 -18773.63385538 entropy T*S EENTRO = 0.05034675 eigenvalues EBANDS = -2215.02013647 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83347095 eV energy without entropy = -382.88381770 energy(sigma->0) = -382.85025320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2397870E-01 (-0.2841332E-02) number of electron 183.9999987 magnetization augmentation part 6.1694635 magnetization Broyden mixing: rms(total) = 0.54251E-01 rms(broyden)= 0.54184E-01 rms(prec ) = 0.68678E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1630 2.1857 1.6565 1.1221 1.1221 0.8785 0.5881 0.5881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.49791011 -Hartree energ DENC = -20278.06812204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.53655169 PAW double counting = 18934.69682513 -18790.36261919 entropy T*S EENTRO = 0.05196368 eigenvalues EBANDS = -2204.40370722 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.80949224 eV energy without entropy = -382.86145593 energy(sigma->0) = -382.82681347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.6148593E-02 (-0.2755095E-02) number of electron 183.9999988 magnetization augmentation part 6.1671621 magnetization Broyden mixing: rms(total) = 0.64812E-01 rms(broyden)= 0.64698E-01 rms(prec ) = 0.75899E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1669 2.2392 2.2392 1.1008 1.1008 0.7977 0.7346 0.7346 0.3883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.49791011 -Hartree energ DENC = -20288.88918980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.71278058 PAW double counting = 18925.07728907 -18780.71283886 entropy T*S EENTRO = 0.05022110 eigenvalues EBANDS = -2193.78122144 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.80334365 eV energy without entropy = -382.85356475 energy(sigma->0) = -382.82008402 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1239140E-01 (-0.7580438E-03) number of electron 183.9999988 magnetization augmentation part 6.1657730 magnetization Broyden mixing: rms(total) = 0.38188E-01 rms(broyden)= 0.38154E-01 rms(prec ) = 0.47812E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2253 2.5610 2.5610 1.0264 1.0264 0.9844 0.9844 0.7037 0.7037 0.4769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.49791011 -Hartree energ DENC = -20301.57362284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.90427645 PAW double counting = 18904.62301269 -18760.22679701 entropy T*S EENTRO = 0.04962206 eigenvalues EBANDS = -2181.30705931 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.79095225 eV energy without entropy = -382.84057431 energy(sigma->0) = -382.80749294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3614079E-03 (-0.2001054E-02) number of electron 183.9999987 magnetization augmentation part 6.1620876 magnetization Broyden mixing: rms(total) = 0.31207E-01 rms(broyden)= 0.31017E-01 rms(prec ) = 0.37827E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2285 3.0864 2.5396 1.1525 1.1525 1.0376 0.8272 0.8272 0.5855 0.5855 0.4908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.49791011 -Hartree energ DENC = -20316.48324347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12874613 PAW double counting = 18891.14616164 -18746.72952185 entropy T*S EENTRO = 0.05042604 eigenvalues EBANDS = -2166.64349785 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.79131366 eV energy without entropy = -382.84173969 energy(sigma->0) = -382.80812234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.3022675E-02 (-0.5494209E-03) number of electron 183.9999988 magnetization augmentation part 6.1628687 magnetization Broyden mixing: rms(total) = 0.22419E-01 rms(broyden)= 0.22337E-01 rms(prec ) = 0.27316E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1427 3.1048 2.5631 1.0979 1.0979 0.8366 0.8366 0.6880 0.6880 0.6791 0.4890 0.4890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.49791011 -Hartree energ DENC = -20324.26499615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21295451 PAW double counting = 18877.47060529 -18733.03973709 entropy T*S EENTRO = 0.05049194 eigenvalues EBANDS = -2158.96327054 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.79433633 eV energy without entropy = -382.84482827 energy(sigma->0) = -382.81116698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3354801E-02 (-0.1709879E-03) number of electron 183.9999988 magnetization augmentation part 6.1620332 magnetization Broyden mixing: rms(total) = 0.21616E-01 rms(broyden)= 0.21544E-01 rms(prec ) = 0.26971E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1464 3.2772 2.5314 1.1674 1.1674 0.8361 0.8361 0.9931 0.9931 0.5664 0.5664 0.5480 0.2747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.49791011 -Hartree energ DENC = -20326.30038103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22712146 PAW double counting = 18872.54861856 -18728.11660264 entropy T*S EENTRO = 0.04893927 eigenvalues EBANDS = -2156.94500246 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.79769113 eV energy without entropy = -382.84663040 energy(sigma->0) = -382.81400422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8569412E-02 (-0.1988697E-03) number of electron 183.9999988 magnetization augmentation part 6.1616099 magnetization Broyden mixing: rms(total) = 0.21539E-01 rms(broyden)= 0.21488E-01 rms(prec ) = 0.24992E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2472 3.9047 2.4995 2.0207 1.1077 1.1128 1.1128 0.9526 0.9526 0.6278 0.6278 0.5185 0.5185 0.2576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.49791011 -Hartree energ DENC = -20332.09700279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27211387 PAW double counting = 18866.70575665 -18722.27167770 entropy T*S EENTRO = 0.04995204 eigenvalues EBANDS = -2151.20501832 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.80626055 eV energy without entropy = -382.85621258 energy(sigma->0) = -382.82291122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1172712E-01 (-0.2991933E-03) number of electron 183.9999988 magnetization augmentation part 6.1615402 magnetization Broyden mixing: rms(total) = 0.11794E-01 rms(broyden)= 0.11731E-01 rms(prec ) = 0.13581E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2699 4.6119 2.5016 2.1289 1.2918 1.1116 1.1116 0.8619 0.8619 0.7727 0.5956 0.5956 0.5408 0.5408 0.2518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.49791011 -Hartree energ DENC = -20340.40377798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32180721 PAW double counting = 18859.52219968 -18715.08455911 entropy T*S EENTRO = 0.04979037 eigenvalues EBANDS = -2142.96306354 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.81798767 eV energy without entropy = -382.86777803 energy(sigma->0) = -382.83458445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4040385E-02 (-0.1292042E-03) number of electron 183.9999988 magnetization augmentation part 6.1621625 magnetization Broyden mixing: rms(total) = 0.59327E-02 rms(broyden)= 0.59078E-02 rms(prec ) = 0.72382E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3157 5.2606 2.4615 2.2948 1.3467 1.1517 1.1517 0.9838 0.9838 0.7639 0.7639 0.6160 0.6160 0.5441 0.5441 0.2523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.49791011 -Hartree energ DENC = -20342.97729715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33357374 PAW double counting = 18856.07490667 -18711.63482653 entropy T*S EENTRO = 0.04989546 eigenvalues EBANDS = -2140.40789594 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.82202805 eV energy without entropy = -382.87192351 energy(sigma->0) = -382.83865987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.6155574E-02 (-0.6235423E-04) number of electron 183.9999988 magnetization augmentation part 6.1613664 magnetization Broyden mixing: rms(total) = 0.45876E-02 rms(broyden)= 0.45791E-02 rms(prec ) = 0.55218E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3425 5.7972 2.6399 2.4549 1.1906 1.1906 1.1959 0.9867 0.9867 0.8944 0.8944 0.6059 0.6059 0.6933 0.5456 0.5456 0.2522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.49791011 -Hartree energ DENC = -20344.80311206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33470861 PAW double counting = 18857.71365109 -18713.27405398 entropy T*S EENTRO = 0.04987929 eigenvalues EBANDS = -2138.58887227 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.82818362 eV energy without entropy = -382.87806291 energy(sigma->0) = -382.84481005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3683272E-02 (-0.1440145E-04) number of electron 183.9999988 magnetization augmentation part 6.1615659 magnetization Broyden mixing: rms(total) = 0.31653E-02 rms(broyden)= 0.31648E-02 rms(prec ) = 0.39104E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3777 6.0959 2.5982 2.5982 1.4862 1.4862 0.9588 0.9588 1.0429 1.0429 0.9836 0.8029 0.8029 0.6104 0.6104 0.5451 0.5451 0.2522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.49791011 -Hartree energ DENC = -20345.70174066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33101385 PAW double counting = 18858.83211627 -18714.39237300 entropy T*S EENTRO = 0.04989526 eigenvalues EBANDS = -2137.69039432 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83186690 eV energy without entropy = -382.88176216 energy(sigma->0) = -382.84849865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5237079E-02 (-0.2841468E-04) number of electron 183.9999988 magnetization augmentation part 6.1615868 magnetization Broyden mixing: rms(total) = 0.15525E-02 rms(broyden)= 0.15502E-02 rms(prec ) = 0.21047E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4534 7.0358 3.2840 2.3635 1.8765 1.2492 1.2492 1.0873 1.0873 0.9602 0.9602 0.8929 0.7760 0.7760 0.6094 0.6094 0.5457 0.5457 0.2522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.49791011 -Hartree energ DENC = -20346.48056227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32569675 PAW double counting = 18862.98077552 -18718.54107356 entropy T*S EENTRO = 0.04990405 eigenvalues EBANDS = -2136.91146016 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83710398 eV energy without entropy = -382.88700803 energy(sigma->0) = -382.85373866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2813320E-02 (-0.1120719E-04) number of electron 183.9999988 magnetization augmentation part 6.1615132 magnetization Broyden mixing: rms(total) = 0.17043E-02 rms(broyden)= 0.17007E-02 rms(prec ) = 0.19958E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5154 7.5168 3.5722 2.3099 2.3099 1.3937 1.3937 1.1905 1.1905 0.9827 0.9827 0.9378 0.8602 0.8602 0.6096 0.6096 0.7304 0.5446 0.5446 0.2522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.49791011 -Hartree energ DENC = -20347.01488482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32070566 PAW double counting = 18864.38101159 -18719.94114342 entropy T*S EENTRO = 0.04993136 eigenvalues EBANDS = -2136.37515336 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83991729 eV energy without entropy = -382.88984865 energy(sigma->0) = -382.85656108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1854829E-02 (-0.9469732E-05) number of electron 183.9999988 magnetization augmentation part 6.1614129 magnetization Broyden mixing: rms(total) = 0.86423E-03 rms(broyden)= 0.86184E-03 rms(prec ) = 0.10500E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5526 7.7557 4.1985 2.3793 2.3793 1.4077 1.4077 1.0299 1.0299 1.1250 1.1250 1.1476 0.9106 0.9106 0.9118 0.7716 0.6096 0.6096 0.5449 0.5449 0.2522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.49791011 -Hartree energ DENC = -20347.17299595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31706364 PAW double counting = 18864.37248587 -18719.93227240 entropy T*S EENTRO = 0.04989953 eigenvalues EBANDS = -2136.21556853 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.84177212 eV energy without entropy = -382.89167166 energy(sigma->0) = -382.85840530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.8581483E-03 (-0.3515245E-05) number of electron 183.9999988 magnetization augmentation part 6.1613797 magnetization Broyden mixing: rms(total) = 0.41105E-03 rms(broyden)= 0.40972E-03 rms(prec ) = 0.54065E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5931 8.1912 4.6020 2.5288 2.5288 1.5281 1.5281 1.1395 1.1395 1.0225 1.0225 1.1122 1.1122 0.8812 0.8812 0.9198 0.6097 0.6097 0.7569 0.5448 0.5448 0.2522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.49791011 -Hartree energ DENC = -20347.23805179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31622773 PAW double counting = 18865.07244483 -18720.63252247 entropy T*S EENTRO = 0.04990898 eigenvalues EBANDS = -2136.15025327 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.84263027 eV energy without entropy = -382.89253925 energy(sigma->0) = -382.85926660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3634908E-03 (-0.1649212E-05) number of electron 183.9999988 magnetization augmentation part 6.1614197 magnetization Broyden mixing: rms(total) = 0.51440E-03 rms(broyden)= 0.51385E-03 rms(prec ) = 0.57709E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6073 8.2779 5.0940 2.6310 2.6310 1.4925 1.4925 1.2682 1.2682 1.0668 1.0668 1.2230 1.0011 1.0011 0.6097 0.6097 0.8381 0.8381 0.8609 0.7482 0.5448 0.5448 0.2522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.49791011 -Hartree energ DENC = -20347.27070462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31549308 PAW double counting = 18864.81688714 -18720.37685967 entropy T*S EENTRO = 0.04989938 eigenvalues EBANDS = -2136.11732478 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.84299376 eV energy without entropy = -382.89289314 energy(sigma->0) = -382.85962689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1798821E-03 (-0.4824134E-06) number of electron 183.9999988 magnetization augmentation part 6.1614181 magnetization Broyden mixing: rms(total) = 0.27538E-03 rms(broyden)= 0.27532E-03 rms(prec ) = 0.32728E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6403 8.4672 5.4432 2.7697 2.6099 1.7741 1.4434 1.4434 1.1610 1.1610 1.3195 1.3195 1.0004 1.0004 0.9694 0.8596 0.8596 0.6097 0.6097 0.7820 0.7820 0.5448 0.5448 0.2522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.49791011 -Hartree energ DENC = -20347.27242193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31520522 PAW double counting = 18864.52468698 -18720.08467293 entropy T*S EENTRO = 0.04990450 eigenvalues EBANDS = -2136.11549119 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.84317365 eV energy without entropy = -382.89307814 energy(sigma->0) = -382.85980848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1302188E-03 (-0.7802741E-06) number of electron 183.9999988 magnetization augmentation part 6.1613745 magnetization Broyden mixing: rms(total) = 0.33471E-03 rms(broyden)= 0.33423E-03 rms(prec ) = 0.36404E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6277 8.4863 5.6416 3.0159 2.6506 1.8699 1.8699 1.2795 1.2795 1.0812 1.0812 1.0341 1.0341 0.9732 0.9732 1.0057 0.8642 0.8642 0.6097 0.6097 0.5448 0.5448 0.7681 0.7306 0.2522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.49791011 -Hartree energ DENC = -20347.29078410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31531420 PAW double counting = 18864.28825561 -18719.84830473 entropy T*S EENTRO = 0.04989824 eigenvalues EBANDS = -2136.09729880 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.84330386 eV energy without entropy = -382.89320211 energy(sigma->0) = -382.85993661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4192642E-04 (-0.1716845E-06) number of electron 183.9999988 magnetization augmentation part 6.1613789 magnetization Broyden mixing: rms(total) = 0.25318E-03 rms(broyden)= 0.25310E-03 rms(prec ) = 0.27361E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6592 8.5916 5.9286 3.4148 2.5294 2.1056 1.7800 1.1290 1.1290 1.3497 1.3497 0.9961 0.9961 1.1393 1.1393 1.1487 0.6097 0.6097 0.8690 0.8690 0.9047 0.7868 0.7634 0.5448 0.5448 0.2522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.49791011 -Hartree energ DENC = -20347.29749688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31526233 PAW double counting = 18864.16864680 -18719.72868304 entropy T*S EENTRO = 0.04990209 eigenvalues EBANDS = -2136.09059280 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.84334579 eV energy without entropy = -382.89324788 energy(sigma->0) = -382.85997982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.3529279E-04 (-0.2326592E-06) number of electron 183.9999988 magnetization augmentation part 6.1614017 magnetization Broyden mixing: rms(total) = 0.10512E-03 rms(broyden)= 0.10481E-03 rms(prec ) = 0.11932E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6763 8.6211 6.2771 3.7916 2.5390 2.5084 1.6329 1.6329 1.0552 1.0552 1.3519 1.0052 1.0052 1.0400 1.0400 1.1231 1.1231 0.6097 0.6097 0.9730 0.8513 0.8513 0.7718 0.7718 0.5448 0.5448 0.2522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.49791011 -Hartree energ DENC = -20347.31148588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31542254 PAW double counting = 18864.16919955 -18719.72925085 entropy T*S EENTRO = 0.04990237 eigenvalues EBANDS = -2136.07678451 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.84338108 eV energy without entropy = -382.89328345 energy(sigma->0) = -382.86001521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1819246E-04 (-0.7974848E-07) number of electron 183.9999988 magnetization augmentation part 6.1614025 magnetization Broyden mixing: rms(total) = 0.94623E-04 rms(broyden)= 0.94548E-04 rms(prec ) = 0.10357E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6912 8.7202 6.4705 4.0269 2.5625 2.5625 1.8339 1.8339 1.0531 1.0531 1.1561 1.1561 1.3175 1.0154 1.0154 1.1583 1.1583 0.6097 0.6097 0.5448 0.5448 0.8662 0.8662 0.8758 0.8758 0.7490 0.7747 0.2522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.49791011 -Hartree energ DENC = -20347.31724606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31544225 PAW double counting = 18864.14631265 -18719.70638057 entropy T*S EENTRO = 0.04990399 eigenvalues EBANDS = -2136.07104724 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.84339928 eV energy without entropy = -382.89330327 energy(sigma->0) = -382.86003394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1027011E-04 (-0.4190187E-07) number of electron 183.9999988 magnetization augmentation part 6.1614051 magnetization Broyden mixing: rms(total) = 0.66141E-04 rms(broyden)= 0.66075E-04 rms(prec ) = 0.73872E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7075 8.8260 6.6432 4.2548 2.6332 2.6332 2.0323 2.0323 1.0678 1.0678 1.1962 1.1962 1.1607 1.1607 1.0545 1.0545 1.0439 1.0439 0.6097 0.6097 0.5448 0.5448 1.0109 0.8611 0.8611 0.8558 0.7654 0.7941 0.2522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.49791011 -Hartree energ DENC = -20347.32045778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31541089 PAW double counting = 18864.17983667 -18719.73988747 entropy T*S EENTRO = 0.04990446 eigenvalues EBANDS = -2136.06783202 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.84340955 eV energy without entropy = -382.89331401 energy(sigma->0) = -382.86004437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.6901071E-05 (-0.2937858E-07) number of electron 183.9999988 magnetization augmentation part 6.1614051 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.49791011 -Hartree energ DENC = -20347.32227431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31541301 PAW double counting = 18864.20833284 -18719.76837808 entropy T*S EENTRO = 0.04990247 eigenvalues EBANDS = -2136.06602808 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.84341645 eV energy without entropy = -382.89331891 energy(sigma->0) = -382.86005060 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201 (the norm of the test charge is 1.0000) 1 -57.5921 2 -57.4089 3 -57.9659 4 -57.6569 5 -57.6203 6 -58.0309 7 -93.0285 8 -93.5305 9 -93.1500 10 -92.8203 11 -92.7953 12 -93.2366 13 -93.5560 14 -93.1841 15 -92.7331 16 -93.0148 17 -79.3284 18 -79.6824 19 -80.4232 20 -80.2471 21 -79.5095 22 -79.8760 23 -80.4864 24 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-66.50667 -0.97197 0.60973 -2.11230 augment 11.00282 10.07728 10.20390 -0.27877 1.41026 -0.04330 Kinetic 2748.04956 2742.50962 2722.39383 -6.62718 20.82990 4.24513 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.2936829 -4.7324547 -15.1269906 -1.9110447 1.5557863 -0.0540603 in kB -1.8324784 -0.8424702 -2.6929024 -0.3402036 0.2769606 -0.0096238 external PRESSURE = -1.7892836 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 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-.497E-13 0.341E-12 -.568E-12 -.431E+02 0.566E+02 0.290E+02 0.940E-03 -.137E-02 0.111E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.15097 10.57141 4.65612 -0.084571 0.040147 -0.127522 7.71300 7.96846 3.90866 0.050684 0.157181 0.008735 3.80731 9.15038 3.16322 0.014845 -0.045821 0.005901 19.65279 12.74778 7.54578 -0.185030 -0.325987 -0.049860 16.74972 11.58628 7.54708 -0.052608 0.164472 -0.096197 18.15958 15.47976 7.54060 -0.042421 0.024698 0.004010 7.76574 9.83487 4.02002 -0.066921 -0.023778 -0.225671 4.75343 10.74702 3.43576 -0.022224 -0.029218 -0.109885 10.51434 10.82342 5.15830 -0.295730 -0.424059 -0.080057 13.19298 9.53457 5.17259 -0.002375 -0.050824 0.131727 10.93968 8.46905 7.03825 -0.075686 0.144712 -0.447362 18.46504 11.46225 6.81518 0.089828 0.102448 -0.047860 19.58194 14.47191 6.87254 -0.050234 -0.053862 -0.165195 19.36518 8.41214 6.77696 0.361141 -0.148586 -0.477628 17.45209 6.37634 5.73674 -1.102735 0.460693 -0.748377 17.25474 7.31012 8.62724 1.365498 0.127025 1.115810 8.15376 10.51778 2.55980 -0.232444 0.016697 -0.022677 8.95142 10.23271 5.08512 0.749658 0.281681 0.240318 5.49206 11.26712 2.02036 0.197869 -0.229481 0.339552 3.68693 11.96848 3.82442 0.191530 0.064802 -0.059863 18.41942 11.62550 5.16456 -0.023783 -0.007538 0.179864 19.04805 9.96404 7.18822 -0.058267 0.196087 0.047732 19.45560 14.26107 5.21034 -0.098268 -0.243801 0.275823 21.01016 15.28244 7.10930 0.218936 0.791418 0.618117 11.55628 9.54867 5.78115 -0.147791 0.170990 0.000994 10.07506 9.23996 8.30495 -0.447494 -0.052774 -0.099314 13.85137 11.13385 5.27184 -0.102756 0.018618 0.497603 18.00891 7.36351 7.03572 0.168082 0.376960 0.715868 18.38189 7.70285 9.99530 -5.674643 -3.572072 -3.251787 18.47132 5.14406 5.18041 2.003225 -0.741649 -1.085208 5.80256 9.99204 5.52752 -0.003757 0.024076 0.023432 6.38517 11.59109 5.01268 0.011848 -0.042824 0.030352 7.37484 10.89998 2.09244 0.170611 -0.063848 0.082651 7.56269 7.52106 4.90021 -0.020350 -0.065610 0.047247 8.66633 7.59202 3.50859 0.001990 -0.005398 -0.001262 6.91102 7.62696 3.24277 -0.080849 -0.063185 -0.059164 3.00678 9.26908 2.41414 0.055236 0.006176 0.040513 3.34587 8.79453 4.09995 0.010635 0.013646 -0.044090 4.48319 8.35356 2.80973 -0.051528 0.053323 0.017250 4.94340 11.71808 1.37047 -0.227023 0.181146 -0.249700 2.84073 11.72633 4.22001 -0.177801 -0.058973 0.089687 11.00398 11.21444 3.79759 -0.053115 -0.019213 0.148819 10.47948 11.99620 6.07572 -0.006845 0.016038 0.003177 13.91298 8.48492 5.97359 -0.031310 0.078007 -0.085539 13.25371 9.19061 3.72062 0.022913 0.002884 0.001107 9.99204 7.49153 6.42542 0.027079 0.009973 0.034493 12.11846 7.79494 7.61434 0.185375 -0.126190 0.117036 9.11858 9.56986 8.15102 0.258128 -0.084147 0.035609 10.56079 9.83149 8.96439 0.111955 0.199107 0.218885 14.52933 11.42575 4.57496 0.104526 0.085769 -0.031402 14.03570 11.57079 6.18646 -0.062690 -0.201738 -0.511523 19.52675 12.77276 8.64143 -0.018407 0.012133 0.009287 20.66621 12.35218 7.36291 0.065273 0.044941 -0.025084 18.77490 12.48470 4.85190 0.011939 -0.001745 -0.021621 16.76589 11.38071 8.62563 -0.030018 -0.003372 0.079509 16.07653 10.85762 7.06881 0.048774 -0.001088 0.017400 16.32151 12.59530 7.39386 0.069098 -0.154137 0.034409 18.13228 16.48686 7.09997 0.017438 0.043842 -0.008065 18.21834 15.58722 8.63378 0.001750 0.014300 0.039943 17.20015 14.99714 7.30944 -0.060474 -0.030856 -0.001592 19.69153 15.00831 4.64859 0.078886 0.233046 -0.187384 21.02489 16.00532 7.78187 -0.020899 -0.633644 -0.591000 19.72873 8.31029 5.30271 -0.124998 0.019025 0.393404 20.55191 7.99945 7.59008 -0.100065 0.026161 -0.011332 16.17312 5.73380 6.20244 0.185657 0.098720 0.030776 17.17861 7.24347 4.51199 0.130737 -0.282332 0.422957 16.17177 8.30105 8.72273 -0.261497 0.214684 0.066784 16.75765 5.92150 8.81381 -0.048863 -0.026278 0.057686 18.53131 8.59416 10.15415 1.180450 5.676586 1.164358 19.10895 7.12293 10.12409 3.438522 -2.455103 0.728742 19.24371 5.36311 4.48183 -1.269410 -0.317310 1.128817 18.77721 4.37512 5.79594 -0.184237 0.394226 -0.323162 ----------------------------------------------------------------------------------- total drift: -0.038818 0.013649 0.015875 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.8434164467 eV energy without entropy= -382.8933189131 energy(sigma->0) = -382.86005060 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.491 0.013 2.176 2 0.672 1.507 0.017 2.196 3 0.671 1.500 0.017 2.189 4 0.671 1.493 0.013 2.177 5 0.672 1.503 0.017 2.192 6 0.672 1.508 0.017 2.197 7 0.668 0.963 0.336 1.966 8 0.672 0.955 0.315 1.942 9 0.676 0.946 0.253 1.874 10 0.678 0.979 0.236 1.893 11 0.680 0.984 0.236 1.900 12 0.665 0.954 0.330 1.949 13 0.673 0.965 0.322 1.960 14 0.672 0.962 0.276 1.910 15 0.679 0.993 0.254 1.926 16 0.679 0.955 0.212 1.846 17 1.244 2.944 0.010 4.199 18 1.236 2.966 0.005 4.207 19 1.241 2.957 0.010 4.208 20 1.245 2.947 0.011 4.202 21 1.244 2.945 0.010 4.200 22 1.234 2.979 0.005 4.218 23 1.241 2.955 0.010 4.207 24 1.245 2.937 0.010 4.192 25 0.974 2.185 0.006 3.165 26 0.963 2.240 0.014 3.216 27 0.963 2.228 0.013 3.205 28 0.975 2.207 0.006 3.188 29 0.970 2.309 0.018 3.298 30 0.964 2.216 0.013 3.193 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.147 0.006 0.000 0.153 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.163 0.002 0.000 0.165 37 0.161 0.002 0.000 0.163 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.156 0.006 0.000 0.163 41 0.156 0.006 0.000 0.163 42 0.150 0.001 0.000 0.151 43 0.152 0.001 0.000 0.153 44 0.150 0.001 0.000 0.151 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.153 0.001 0.000 0.154 48 0.159 0.004 0.000 0.163 49 0.163 0.004 0.000 0.167 50 0.161 0.004 0.000 0.165 51 0.158 0.004 0.000 0.162 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.161 0.002 0.000 0.163 58 0.162 0.002 0.000 0.164 59 0.162 0.002 0.000 0.164 60 0.162 0.002 0.000 0.164 61 0.156 0.006 0.000 0.162 62 0.149 0.005 0.000 0.155 63 0.149 0.001 0.000 0.149 64 0.152 0.001 0.000 0.152 65 0.150 0.001 0.000 0.151 66 0.148 0.001 0.000 0.148 67 0.154 0.001 0.000 0.155 68 0.152 0.001 0.000 0.153 69 0.192 0.006 0.000 0.199 70 0.185 0.006 0.000 0.191 71 0.149 0.003 0.000 0.153 72 0.158 0.004 0.000 0.162 -------------------------------------------------- tot 33.14 55.79 3.01 91.93 total amount of memory used by VASP MPI-rank0 563002. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7970. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 670.766 User time (sec): 593.500 System time (sec): 77.266 Elapsed time (sec): 672.074 Maximum memory used (kb): 1304812. Average memory used (kb): N/A Minor page faults: 394023 Major page faults: 0 Voluntary context switches: 13330