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 03:24:54 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 0.203 0.529 0.306- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.254 0.399 0.257- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.561 0.579 0.508- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.608 0.774 0.507- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.256 0.492 0.264- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.618 0.573 0.459- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.655 0.723 0.462- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.584 0.319 0.385- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.579 0.365 0.580- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.269 0.525 0.166- 33 0.98 7 1.65 18 0.296 0.512 0.335- 9 1.65 7 1.65 19 0.180 0.563 0.130- 40 0.97 8 1.68 20 0.121 0.599 0.252- 41 0.97 8 1.67 21 0.616 0.581 0.349- 54 0.98 12 1.65 22 0.638 0.498 0.483- 14 1.64 12 1.65 23 0.651 0.712 0.352- 61 0.97 13 1.68 24 0.703 0.765 0.478- 62 0.97 13 1.67 25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76 26 0.333 0.462 0.550- 48 1.02 49 1.02 11 1.73 27 0.459 0.557 0.347- 51 1.02 50 1.02 10 1.73 28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76 29 0.614 0.383 0.667- 70 1.02 69 1.02 16 1.72 30 0.619 0.256 0.348- 71 1.02 72 1.02 15 1.73 31 0.191 0.501 0.364- 1 1.10 32 0.210 0.580 0.330- 1 1.10 33 0.244 0.545 0.135- 17 0.98 34 0.249 0.376 0.323- 2 1.10 35 0.286 0.380 0.230- 2 1.10 36 0.228 0.382 0.212- 2 1.10 37 0.098 0.464 0.157- 3 1.10 38 0.109 0.440 0.269- 3 1.10 39 0.147 0.418 0.183- 3 1.10 40 0.162 0.587 0.087- 19 0.97 41 0.092 0.586 0.278- 20 0.97 42 0.364 0.561 0.250- 9 1.49 43 0.347 0.600 0.401- 9 1.49 44 0.461 0.424 0.393- 10 1.50 45 0.439 0.460 0.244- 10 1.49 46 0.331 0.375 0.424- 11 1.49 47 0.402 0.390 0.504- 11 1.49 48 0.302 0.479 0.539- 26 1.02 49 0.349 0.493 0.594- 26 1.02 50 0.482 0.572 0.301- 27 1.02 51 0.465 0.579 0.407- 27 1.02 52 0.654 0.638 0.580- 4 1.10 53 0.692 0.618 0.495- 4 1.10 54 0.628 0.623 0.328- 21 0.98 55 0.561 0.569 0.580- 5 1.10 56 0.539 0.542 0.476- 5 1.10 57 0.547 0.629 0.497- 5 1.10 58 0.607 0.824 0.477- 6 1.10 59 0.610 0.779 0.580- 6 1.10 60 0.576 0.750 0.492- 6 1.10 61 0.659 0.750 0.314- 23 0.97 62 0.703 0.800 0.522- 24 0.97 63 0.660 0.415 0.359- 14 1.50 64 0.688 0.400 0.510- 14 1.49 65 0.542 0.287 0.418- 15 1.49 66 0.575 0.362 0.306- 15 1.49 67 0.541 0.414 0.586- 16 1.49 68 0.561 0.295 0.592- 16 1.49 69 0.620 0.432 0.682- 29 1.02 70 0.641 0.354 0.680- 29 1.02 71 0.643 0.267 0.303- 30 1.02 72 0.628 0.218 0.389- 30 1.02 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) 0.202527550 0.529208010 0.305633810 0.254465560 0.398987450 0.256848320 0.124259810 0.457974860 0.206919880 0.657680000 0.636692060 0.507010780 0.561068180 0.578915730 0.508245790 0.607731730 0.773784020 0.506872690 0.256429410 0.492158760 0.263796270 0.155823710 0.537655530 0.224654110 0.347916490 0.541367830 0.339876380 0.437106570 0.476925970 0.340726210 0.362289110 0.424288040 0.464311810 0.618202290 0.572819400 0.459165110 0.655318360 0.723328400 0.462107510 0.648544040 0.420223840 0.455570110 0.583598300 0.318837930 0.385115160 0.578501720 0.364632270 0.580111440 0.269011970 0.525247480 0.165977130 0.296461580 0.512351680 0.334681100 0.180306880 0.563405170 0.130319050 0.120508450 0.598791280 0.251723890 0.615969440 0.581060000 0.349496790 0.637985130 0.498090580 0.483499580 0.651220500 0.712470810 0.351617660 0.702888160 0.764797140 0.477767330 0.382682240 0.478525500 0.381598340 0.333113550 0.462048020 0.549704070 0.459111680 0.556638290 0.346963490 0.603173060 0.368042260 0.473629560 0.613672330 0.383414370 0.667091110 0.618619270 0.256128590 0.347785670 0.190886540 0.500594020 0.364077830 0.210370420 0.580054270 0.329751760 0.243509550 0.545443340 0.135217970 0.249308950 0.375970160 0.322672800 0.286187510 0.379943440 0.230092250 0.227685310 0.381924870 0.212148750 0.097745580 0.464197440 0.156862780 0.108718390 0.440264250 0.269116440 0.146652960 0.418142730 0.183312070 0.161811410 0.586618530 0.087203300 0.092093660 0.586400940 0.277704380 0.364318080 0.561422730 0.250016660 0.346760790 0.600239430 0.400948420 0.461081560 0.424430840 0.393242570 0.439186800 0.459592900 0.243926790 0.330813830 0.375146000 0.424014840 0.401751480 0.390020450 0.503576180 0.301502170 0.478526110 0.538742560 0.349097060 0.492500840 0.593690840 0.481952760 0.571582920 0.300869260 0.464961940 0.578831760 0.406832220 0.653583860 0.638214020 0.580105410 0.691756170 0.617969860 0.494527140 0.628220710 0.623428830 0.327608800 0.561168810 0.569016580 0.580403480 0.538986600 0.541968180 0.476467090 0.546610690 0.628859950 0.497345940 0.606978760 0.824201180 0.477489500 0.609806090 0.779289940 0.579817190 0.575659850 0.749622970 0.491731230 0.659106640 0.749946290 0.313688250 0.703273290 0.799742280 0.522494490 0.660047780 0.415132320 0.358813480 0.687712400 0.399774440 0.510370400 0.541818550 0.286844430 0.417959860 0.575442420 0.361651740 0.305508150 0.541260130 0.413963020 0.586329710 0.561340800 0.295175480 0.591767890 0.620260820 0.432036330 0.681920400 0.640716330 0.354378120 0.680195610 0.643203090 0.267160140 0.303472510 0.628140210 0.218267650 0.388950800 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) 0.20252755 0.52920801 0.30563381 0.25446556 0.39898745 0.25684832 0.12425981 0.45797486 0.20691988 0.65768000 0.63669206 0.50701078 0.56106818 0.57891573 0.50824579 0.60773173 0.77378402 0.50687269 0.25642941 0.49215876 0.26379627 0.15582371 0.53765553 0.22465411 0.34791649 0.54136783 0.33987638 0.43710657 0.47692597 0.34072621 0.36228911 0.42428804 0.46431181 0.61820229 0.57281940 0.45916511 0.65531836 0.72332840 0.46210751 0.64854404 0.42022384 0.45557011 0.58359830 0.31883793 0.38511516 0.57850172 0.36463227 0.58011144 0.26901197 0.52524748 0.16597713 0.29646158 0.51235168 0.33468110 0.18030688 0.56340517 0.13031905 0.12050845 0.59879128 0.25172389 0.61596944 0.58106000 0.34949679 0.63798513 0.49809058 0.48349958 0.65122050 0.71247081 0.35161766 0.70288816 0.76479714 0.47776733 0.38268224 0.47852550 0.38159834 0.33311355 0.46204802 0.54970407 0.45911168 0.55663829 0.34696349 0.60317306 0.36804226 0.47362956 0.61367233 0.38341437 0.66709111 0.61861927 0.25612859 0.34778567 0.19088654 0.50059402 0.36407783 0.21037042 0.58005427 0.32975176 0.24350955 0.54544334 0.13521797 0.24930895 0.37597016 0.32267280 0.28618751 0.37994344 0.23009225 0.22768531 0.38192487 0.21214875 0.09774558 0.46419744 0.15686278 0.10871839 0.44026425 0.26911644 0.14665296 0.41814273 0.18331207 0.16181141 0.58661853 0.08720330 0.09209366 0.58640094 0.27770438 0.36431808 0.56142273 0.25001666 0.34676079 0.60023943 0.40094842 0.46108156 0.42443084 0.39324257 0.43918680 0.45959290 0.24392679 0.33081383 0.37514600 0.42401484 0.40175148 0.39002045 0.50357618 0.30150217 0.47852611 0.53874256 0.34909706 0.49250084 0.59369084 0.48195276 0.57158292 0.30086926 0.46496194 0.57883176 0.40683222 0.65358386 0.63821402 0.58010541 0.69175617 0.61796986 0.49452714 0.62822071 0.62342883 0.32760880 0.56116881 0.56901658 0.58040348 0.53898660 0.54196818 0.47646709 0.54661069 0.62885995 0.49734594 0.60697876 0.82420118 0.47748950 0.60980609 0.77928994 0.57981719 0.57565985 0.74962297 0.49173123 0.65910664 0.74994629 0.31368825 0.70327329 0.79974228 0.52249449 0.66004778 0.41513232 0.35881348 0.68771240 0.39977444 0.51037040 0.54181855 0.28684443 0.41795986 0.57544242 0.36165174 0.30550815 0.54126013 0.41396302 0.58632971 0.56134080 0.29517548 0.59176789 0.62026082 0.43203633 0.68192040 0.64071633 0.35437812 0.68019561 0.64320309 0.26716014 0.30347251 0.62814021 0.21826765 0.38895080 position of ions in cartesian coordinates (Angst): 6.07582650 10.58416020 4.58450715 7.63396680 7.97974900 3.85272480 3.72779430 9.15949720 3.10379820 19.73040000 12.73384120 7.60516170 16.83204540 11.57831460 7.62368685 18.23195190 15.47568040 7.60309035 7.69288230 9.84317520 3.95694405 4.67471130 10.75311060 3.36981165 10.43749470 10.82735660 5.09814570 13.11319710 9.53851940 5.11089315 10.86867330 8.48576080 6.96467715 18.54606870 11.45638800 6.88747665 19.65955080 14.46656800 6.93161265 19.45632120 8.40447680 6.83355165 17.50794900 6.37675860 5.77672740 17.35505160 7.29264540 8.70167160 8.07035910 10.50494960 2.48965695 8.89384740 10.24703360 5.02021650 5.40920640 11.26810340 1.95478575 3.61525350 11.97582560 3.77585835 18.47908320 11.62120000 5.24245185 19.13955390 9.96181160 7.25249370 19.53661500 14.24941620 5.27426490 21.08664480 15.29594280 7.16650995 11.48046720 9.57051000 5.72397510 9.99340650 9.24096040 8.24556105 13.77335040 11.13276580 5.20445235 18.09519180 7.36084520 7.10444340 18.41016990 7.66828740 10.00636665 18.55857810 5.12257180 5.21678505 5.72659620 10.01188040 5.46116745 6.31111260 11.60108540 4.94627640 7.30528650 10.90886680 2.02826955 7.47926850 7.51940320 4.84009200 8.58562530 7.59886880 3.45138375 6.83055930 7.63849740 3.18223125 2.93236740 9.28394880 2.35294170 3.26155170 8.80528500 4.03674660 4.39958880 8.36285460 2.74968105 4.85434230 11.73237060 1.30804950 2.76280980 11.72801880 4.16556570 10.92954240 11.22845460 3.75024990 10.40282370 12.00478860 6.01422630 13.83244680 8.48861680 5.89863855 13.17560400 9.19185800 3.65890185 9.92441490 7.50292000 6.36022260 12.05254440 7.80040900 7.55364270 9.04506510 9.57052220 8.08113840 10.47291180 9.85001680 8.90536260 14.45858280 11.43165840 4.51303890 13.94885820 11.57663520 6.10248330 19.60751580 12.76428040 8.70158115 20.75268510 12.35939720 7.41790710 18.84662130 12.46857660 4.91413200 16.83506430 11.38033160 8.70605220 16.16959800 10.83936360 7.14700635 16.39832070 12.57719900 7.46018910 18.20936280 16.48402360 7.16234250 18.29418270 15.58579880 8.69725785 17.26979550 14.99245940 7.37596845 19.77319920 14.99892580 4.70532375 21.09819870 15.99484560 7.83741735 19.80143340 8.30264640 5.38220220 20.63137200 7.99548880 7.65555600 16.25455650 5.73688860 6.26939790 17.26327260 7.23303480 4.58262225 16.23780390 8.27926040 8.79494565 16.84022400 5.90350960 8.87651835 18.60782460 8.64072660 10.22880600 19.22148990 7.08756240 10.20293415 19.29609270 5.34320280 4.55208765 18.84420630 4.36535300 5.83426200 -------------------------------------------------------------------------------------------------------- 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 563000. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7968. 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 2378 Maximum index for augmentation-charges 1421 (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) : 0.1447237E+04 (-0.4419331E+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 = 13800.02306399 -Hartree energ DENC = -19318.71551151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72132646 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02367059 eigenvalues EBANDS = -1103.66535905 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.23714267 eV energy without entropy = 1447.21347207 energy(sigma->0) = 1447.22925247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223100E+04 (-0.1145956E+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 = 13800.02306399 -Hartree energ DENC = -19318.71551151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72132646 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03564228 eigenvalues EBANDS = -2326.77756830 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.13690510 eV energy without entropy = 224.10126282 energy(sigma->0) = 224.12502434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5872239E+03 (-0.5837876E+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 = 13800.02306399 -Hartree energ DENC = -19318.71551151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72132646 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03434434 eigenvalues EBANDS = -2914.00019661 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.08702115 eV energy without entropy = -363.12136549 energy(sigma->0) = -363.09846926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7042945E+02 (-0.7015414E+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 = 13800.02306399 -Hartree energ DENC = -19318.71551151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72132646 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03920416 eigenvalues EBANDS = -2984.43450717 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.51647188 eV energy without entropy = -433.55567604 energy(sigma->0) = -433.52953994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1572272E+01 (-0.1569776E+01) number of electron 184.0000059 magnetization augmentation part 8.2865327 magnetization Broyden mixing: rms(total) = 0.42609E+01 rms(broyden)= 0.42584E+01 rms(prec ) = 0.44211E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.02306399 -Hartree energ DENC = -19318.71551151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72132646 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03939008 eigenvalues EBANDS = -2986.00696543 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.08874423 eV energy without entropy = -435.12813430 energy(sigma->0) = -435.10187425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4598607E+02 (-0.1480759E+02) number of electron 184.0000044 magnetization augmentation part 6.3925199 magnetization Broyden mixing: rms(total) = 0.20800E+01 rms(broyden)= 0.20792E+01 rms(prec ) = 0.21185E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1507 1.1507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.02306399 -Hartree energ DENC = -19747.52949694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.03641161 PAW double counting = 10121.37497018 -9975.88360751 entropy T*S EENTRO = 0.04840779 eigenvalues EBANDS = -2531.41412766 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.10267294 eV energy without entropy = -389.15108073 energy(sigma->0) = -389.11880887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3472442E+01 (-0.1355439E+01) number of electron 184.0000041 magnetization augmentation part 6.0997498 magnetization Broyden mixing: rms(total) = 0.10402E+01 rms(broyden)= 0.10399E+01 rms(prec ) = 0.10654E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2879 1.2879 1.2879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.02306399 -Hartree energ DENC = -19890.35022763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.25592712 PAW double counting = 15013.95270938 -14869.18162157 entropy T*S EENTRO = 0.02790154 eigenvalues EBANDS = -2392.59968926 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.63023083 eV energy without entropy = -385.65813237 energy(sigma->0) = -385.63953134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1477625E+01 (-0.2123315E+00) number of electron 184.0000042 magnetization augmentation part 6.1964140 magnetization Broyden mixing: rms(total) = 0.43303E+00 rms(broyden)= 0.43295E+00 rms(prec ) = 0.45263E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4747 2.2739 1.0750 1.0750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.02306399 -Hartree energ DENC = -19963.46700540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.24410033 PAW double counting = 17228.74568622 -17084.18421991 entropy T*S EENTRO = 0.03976816 eigenvalues EBANDS = -2321.79570497 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.15260599 eV energy without entropy = -384.19237415 energy(sigma->0) = -384.16586204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5421930E+00 (-0.1740452E+00) number of electron 184.0000042 magnetization augmentation part 6.1678933 magnetization Broyden mixing: rms(total) = 0.13700E+00 rms(broyden)= 0.13684E+00 rms(prec ) = 0.15552E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3063 2.2904 1.0817 0.9266 0.9266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.02306399 -Hartree energ DENC = -20046.30678712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.45374887 PAW double counting = 18915.38092078 -18771.12881400 entropy T*S EENTRO = 0.02333226 eigenvalues EBANDS = -2242.29758335 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61041297 eV energy without entropy = -383.63374523 energy(sigma->0) = -383.61819039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.7086480E-01 (-0.2746595E-01) number of electron 184.0000042 magnetization augmentation part 6.1600369 magnetization Broyden mixing: rms(total) = 0.10438E+00 rms(broyden)= 0.10420E+00 rms(prec ) = 0.12126E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1919 2.3085 1.0845 1.0377 0.7645 0.7645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.02306399 -Hartree energ DENC = -20062.48571308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.87268426 PAW double counting = 18975.16469376 -18830.88198513 entropy T*S EENTRO = 0.03460544 eigenvalues EBANDS = -2226.50860300 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53954817 eV energy without entropy = -383.57415361 energy(sigma->0) = -383.55108332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1969413E-01 (-0.2908535E-01) number of electron 184.0000042 magnetization augmentation part 6.1553185 magnetization Broyden mixing: rms(total) = 0.99386E-01 rms(broyden)= 0.99190E-01 rms(prec ) = 0.11688E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1742 2.2452 1.3263 1.0936 1.0936 0.9091 0.3774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.02306399 -Hartree energ DENC = -20071.58041519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.08120311 PAW double counting = 18998.26840937 -18853.96130933 entropy T*S EENTRO = 0.03926887 eigenvalues EBANDS = -2217.63178046 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51985404 eV energy without entropy = -383.55912292 energy(sigma->0) = -383.53294367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2626631E-01 (-0.2294274E-01) number of electron 184.0000042 magnetization augmentation part 6.1591124 magnetization Broyden mixing: rms(total) = 0.92663E-01 rms(broyden)= 0.92391E-01 rms(prec ) = 0.10619E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1225 2.0998 1.8330 1.0619 1.0619 0.7349 0.7349 0.3314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.02306399 -Hartree energ DENC = -20086.00390291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.30204486 PAW double counting = 18979.85528744 -18835.49064983 entropy T*S EENTRO = 0.04562486 eigenvalues EBANDS = -2203.46676175 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49358773 eV energy without entropy = -383.53921259 energy(sigma->0) = -383.50879602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1685980E-01 (-0.1814851E-01) number of electron 184.0000042 magnetization augmentation part 6.1541588 magnetization Broyden mixing: rms(total) = 0.67097E-01 rms(broyden)= 0.66800E-01 rms(prec ) = 0.79866E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1067 2.1385 2.1385 1.0953 1.0953 0.7538 0.7538 0.4394 0.4394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.02306399 -Hartree energ DENC = -20095.61386904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.48268190 PAW double counting = 18973.20663780 -18828.82016692 entropy T*S EENTRO = 0.04566401 eigenvalues EBANDS = -2194.04244527 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47672793 eV energy without entropy = -383.52239195 energy(sigma->0) = -383.49194927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1227415E-01 (-0.2064548E-02) number of electron 184.0000042 magnetization augmentation part 6.1524928 magnetization Broyden mixing: rms(total) = 0.31745E-01 rms(broyden)= 0.31549E-01 rms(prec ) = 0.42765E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2136 2.6327 2.6327 1.1010 1.1010 0.8923 0.8923 0.8698 0.4005 0.4005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.02306399 -Hartree energ DENC = -20108.02053120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.69038621 PAW double counting = 18967.19084956 -18822.77660919 entropy T*S EENTRO = 0.04383801 eigenvalues EBANDS = -2181.85715675 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46445378 eV energy without entropy = -383.50829179 energy(sigma->0) = -383.47906645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2480175E-02 (-0.1322894E-02) number of electron 184.0000042 magnetization augmentation part 6.1502994 magnetization Broyden mixing: rms(total) = 0.18906E-01 rms(broyden)= 0.18869E-01 rms(prec ) = 0.26352E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2190 2.9342 2.6087 1.1443 1.1443 1.0779 0.9240 0.9240 0.6056 0.4133 0.4133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.02306399 -Hartree energ DENC = -20126.86009733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.96476376 PAW double counting = 18943.08413296 -18798.63258477 entropy T*S EENTRO = 0.04522755 eigenvalues EBANDS = -2163.32818536 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46197360 eV energy without entropy = -383.50720115 energy(sigma->0) = -383.47704945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6123407E-02 (-0.6114937E-03) number of electron 184.0000042 magnetization augmentation part 6.1487444 magnetization Broyden mixing: rms(total) = 0.19408E-01 rms(broyden)= 0.19395E-01 rms(prec ) = 0.24688E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2394 3.4046 2.5506 1.1970 1.1970 0.9996 0.9996 0.9782 0.7483 0.7483 0.4051 0.4051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.02306399 -Hartree energ DENC = -20134.39308004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04325482 PAW double counting = 18929.30298960 -18784.84586939 entropy T*S EENTRO = 0.04749094 eigenvalues EBANDS = -2155.88765252 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46809701 eV energy without entropy = -383.51558795 energy(sigma->0) = -383.48392732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7933802E-02 (-0.2958374E-03) number of electron 184.0000042 magnetization augmentation part 6.1484215 magnetization Broyden mixing: rms(total) = 0.17000E-01 rms(broyden)= 0.16940E-01 rms(prec ) = 0.20749E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2334 3.6206 2.5240 1.2529 1.2529 1.1812 1.0218 1.0218 0.7366 0.7366 0.6344 0.4093 0.4093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.02306399 -Hartree energ DENC = -20141.75675151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09423296 PAW double counting = 18911.31987839 -18766.85413159 entropy T*S EENTRO = 0.05015834 eigenvalues EBANDS = -2148.59418699 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47603081 eV energy without entropy = -383.52618915 energy(sigma->0) = -383.49275026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.6141827E-02 (-0.2771899E-03) number of electron 184.0000042 magnetization augmentation part 6.1478696 magnetization Broyden mixing: rms(total) = 0.11981E-01 rms(broyden)= 0.11964E-01 rms(prec ) = 0.14982E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2834 3.7935 2.5679 1.7677 1.3313 1.0849 1.0849 0.9981 0.9981 0.8206 0.8206 0.6005 0.4083 0.4083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.02306399 -Hartree energ DENC = -20145.70773104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12137637 PAW double counting = 18908.92631157 -18764.46112024 entropy T*S EENTRO = 0.05083454 eigenvalues EBANDS = -2144.67661343 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48217264 eV energy without entropy = -383.53300717 energy(sigma->0) = -383.49911748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.8659725E-02 (-0.3586286E-03) number of electron 184.0000042 magnetization augmentation part 6.1479800 magnetization Broyden mixing: rms(total) = 0.15161E-01 rms(broyden)= 0.15127E-01 rms(prec ) = 0.16922E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2372 4.0016 2.4906 1.7714 0.8140 0.8140 1.1480 1.1480 0.9955 0.9955 0.8468 0.8468 0.6320 0.4085 0.4085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.02306399 -Hartree energ DENC = -20149.39432751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13193953 PAW double counting = 18909.69761847 -18765.23258260 entropy T*S EENTRO = 0.04930321 eigenvalues EBANDS = -2141.00755305 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49083236 eV energy without entropy = -383.54013557 energy(sigma->0) = -383.50726677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3370779E-03 (-0.3182886E-03) number of electron 184.0000042 magnetization augmentation part 6.1482684 magnetization Broyden mixing: rms(total) = 0.92068E-02 rms(broyden)= 0.91706E-02 rms(prec ) = 0.11201E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2908 4.5954 2.4560 2.4560 0.9966 0.9966 1.1121 1.1121 1.1140 0.8430 0.8430 0.7920 0.7920 0.4079 0.4079 0.4371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.02306399 -Hartree energ DENC = -20150.01674303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14171801 PAW double counting = 18908.44740420 -18763.98130932 entropy T*S EENTRO = 0.05050661 eigenvalues EBANDS = -2140.39684133 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49049528 eV energy without entropy = -383.54100189 energy(sigma->0) = -383.50733082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7090389E-02 (-0.6343873E-04) number of electron 184.0000042 magnetization augmentation part 6.1479077 magnetization Broyden mixing: rms(total) = 0.83366E-02 rms(broyden)= 0.83319E-02 rms(prec ) = 0.96162E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3404 5.2745 2.6612 2.3475 1.2555 1.2555 1.3466 0.7932 0.7932 1.0008 1.0008 0.8800 0.8800 0.6426 0.4085 0.4085 0.4980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.02306399 -Hartree energ DENC = -20153.18089364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15382315 PAW double counting = 18910.51485752 -18766.04900023 entropy T*S EENTRO = 0.05017616 eigenvalues EBANDS = -2137.25131820 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49758567 eV energy without entropy = -383.54776183 energy(sigma->0) = -383.51431106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4710700E-02 (-0.6355775E-04) number of electron 184.0000042 magnetization augmentation part 6.1478936 magnetization Broyden mixing: rms(total) = 0.47409E-02 rms(broyden)= 0.47061E-02 rms(prec ) = 0.56187E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3494 5.7309 2.7690 2.3471 1.3618 1.3618 1.3593 1.0545 1.0545 0.8242 0.8242 0.8635 0.8635 0.4085 0.4085 0.5994 0.5994 0.5101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.02306399 -Hartree energ DENC = -20154.61604011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15222594 PAW double counting = 18910.44651904 -18765.97963955 entropy T*S EENTRO = 0.04987896 eigenvalues EBANDS = -2135.82001024 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50229637 eV energy without entropy = -383.55217533 energy(sigma->0) = -383.51892269 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3687033E-02 (-0.2154397E-04) number of electron 184.0000042 magnetization augmentation part 6.1477171 magnetization Broyden mixing: rms(total) = 0.43659E-02 rms(broyden)= 0.43621E-02 rms(prec ) = 0.49610E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4104 6.2836 3.0113 2.5183 1.7735 1.2205 1.2205 1.2008 1.2008 0.7890 0.7890 0.9001 0.9001 0.9637 0.4086 0.4086 0.6382 0.6382 0.5217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.02306399 -Hartree energ DENC = -20155.46604042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15030347 PAW double counting = 18912.32589892 -18767.85892820 entropy T*S EENTRO = 0.04983281 eigenvalues EBANDS = -2134.97181958 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50598341 eV energy without entropy = -383.55581621 energy(sigma->0) = -383.52259434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3777028E-02 (-0.2173261E-04) number of electron 184.0000042 magnetization augmentation part 6.1478162 magnetization Broyden mixing: rms(total) = 0.39973E-02 rms(broyden)= 0.39843E-02 rms(prec ) = 0.44344E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4495 7.1302 3.3566 2.2367 2.2367 1.2739 1.2739 1.2589 1.0585 1.0585 0.7813 0.7813 0.8785 0.8785 0.6700 0.6700 0.6667 0.4086 0.4086 0.5124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.02306399 -Hartree energ DENC = -20156.15009026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14687157 PAW double counting = 18916.19620381 -18771.72861658 entropy T*S EENTRO = 0.04984590 eigenvalues EBANDS = -2134.28874446 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50976043 eV energy without entropy = -383.55960633 energy(sigma->0) = -383.52637573 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1451469E-02 (-0.7671724E-05) number of electron 184.0000042 magnetization augmentation part 6.1478196 magnetization Broyden mixing: rms(total) = 0.27105E-02 rms(broyden)= 0.27067E-02 rms(prec ) = 0.30079E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4532 7.4888 3.4181 2.2468 2.2468 1.3152 1.3152 1.2816 1.1323 0.8247 0.8247 1.0129 0.8130 0.8130 0.8379 0.8379 0.6658 0.6658 0.4086 0.4086 0.5058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.02306399 -Hartree energ DENC = -20156.44810300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14389490 PAW double counting = 18915.81131793 -18771.34308434 entropy T*S EENTRO = 0.04984144 eigenvalues EBANDS = -2133.98984843 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51121190 eV energy without entropy = -383.56105335 energy(sigma->0) = -383.52782572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8161949E-03 (-0.5312418E-05) number of electron 184.0000042 magnetization augmentation part 6.1477871 magnetization Broyden mixing: rms(total) = 0.12470E-02 rms(broyden)= 0.12404E-02 rms(prec ) = 0.14486E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4770 7.5665 3.7606 2.3434 2.3434 1.3899 1.3899 1.3105 1.1207 1.1207 0.8172 0.8172 0.9389 0.9389 0.8590 0.8590 0.7109 0.7109 0.6945 0.4086 0.4086 0.5081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.02306399 -Hartree energ DENC = -20156.54725128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14253649 PAW double counting = 18915.08024851 -18770.61173512 entropy T*S EENTRO = 0.05000525 eigenvalues EBANDS = -2133.89060153 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51202810 eV energy without entropy = -383.56203335 energy(sigma->0) = -383.52869651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1062383E-02 (-0.6036026E-05) number of electron 184.0000042 magnetization augmentation part 6.1477081 magnetization Broyden mixing: rms(total) = 0.16538E-02 rms(broyden)= 0.16503E-02 rms(prec ) = 0.18055E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5236 7.8462 4.2740 2.4690 2.4690 2.2158 1.2456 1.2456 0.8348 0.8348 1.1652 1.0764 1.0764 0.8982 0.8982 0.7793 0.7793 0.7109 0.6884 0.6884 0.4086 0.4086 0.5076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.02306399 -Hartree energ DENC = -20156.58270648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14054978 PAW double counting = 18915.52797769 -18771.05965478 entropy T*S EENTRO = 0.05007130 eigenvalues EBANDS = -2133.85409758 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51309048 eV energy without entropy = -383.56316178 energy(sigma->0) = -383.52978091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.5176696E-03 (-0.2554693E-05) number of electron 184.0000042 magnetization augmentation part 6.1476383 magnetization Broyden mixing: rms(total) = 0.10657E-02 rms(broyden)= 0.10631E-02 rms(prec ) = 0.11653E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5432 8.1358 4.8097 2.5089 2.5089 1.9202 1.3919 1.2964 1.2964 0.8426 0.8426 1.0153 1.0153 0.8315 0.8315 1.0164 0.9514 0.7958 0.7958 0.4086 0.4086 0.6808 0.6808 0.5080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.02306399 -Hartree energ DENC = -20156.63747332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13974865 PAW double counting = 18915.32954883 -18770.86133709 entropy T*S EENTRO = 0.05001035 eigenvalues EBANDS = -2133.79887516 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51360815 eV energy without entropy = -383.56361851 energy(sigma->0) = -383.53027827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.1946974E-03 (-0.1246818E-05) number of electron 184.0000042 magnetization augmentation part 6.1476691 magnetization Broyden mixing: rms(total) = 0.47550E-03 rms(broyden)= 0.47001E-03 rms(prec ) = 0.52996E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5480 8.1417 5.0141 2.5917 2.5917 1.8206 1.8206 1.3673 1.3673 1.0124 1.0124 0.8413 0.8413 1.0573 0.8209 0.8209 0.8441 0.8441 0.4086 0.4086 0.8260 0.7879 0.7013 0.7013 0.5079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.02306399 -Hartree energ DENC = -20156.65980737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13924758 PAW double counting = 18915.32996059 -18770.86173908 entropy T*S EENTRO = 0.04997567 eigenvalues EBANDS = -2133.77620984 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51380285 eV energy without entropy = -383.56377852 energy(sigma->0) = -383.53046140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1177063E-03 (-0.5172297E-06) number of electron 184.0000042 magnetization augmentation part 6.1476864 magnetization Broyden mixing: rms(total) = 0.23937E-03 rms(broyden)= 0.23851E-03 rms(prec ) = 0.28614E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5813 8.3846 5.2513 2.9481 2.6634 2.1463 2.1463 1.2591 1.2591 0.8418 0.8418 1.0137 1.0137 0.8115 0.8115 1.0256 1.0256 0.4086 0.4086 0.8559 0.8559 0.8123 0.8123 0.7142 0.7142 0.5079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.02306399 -Hartree energ DENC = -20156.68723985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13933439 PAW double counting = 18915.03991537 -18770.57179480 entropy T*S EENTRO = 0.05000659 eigenvalues EBANDS = -2133.74891185 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51392055 eV energy without entropy = -383.56392715 energy(sigma->0) = -383.53058942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.9720591E-04 (-0.3400547E-06) number of electron 184.0000042 magnetization augmentation part 6.1476971 magnetization Broyden mixing: rms(total) = 0.21584E-03 rms(broyden)= 0.21574E-03 rms(prec ) = 0.24083E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5899 8.4614 5.7636 3.1860 2.2501 2.2501 1.7403 1.4760 1.4760 1.1729 1.1729 1.0076 1.0076 0.8411 0.8411 0.9833 0.9833 0.7951 0.7951 0.4086 0.4086 0.8241 0.8241 0.7625 0.6988 0.6988 0.5079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.02306399 -Hartree energ DENC = -20156.71232809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13941811 PAW double counting = 18914.79858731 -18770.33046326 entropy T*S EENTRO = 0.04999501 eigenvalues EBANDS = -2133.72399643 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51401776 eV energy without entropy = -383.56401277 energy(sigma->0) = -383.53068276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3081476E-04 (-0.1373836E-06) number of electron 184.0000042 magnetization augmentation part 6.1476966 magnetization Broyden mixing: rms(total) = 0.15534E-03 rms(broyden)= 0.15507E-03 rms(prec ) = 0.17229E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6095 8.5280 5.9344 3.2487 2.2229 2.2229 2.1306 2.1306 1.2538 1.2538 1.1191 1.1191 1.0532 1.0532 0.8408 0.8408 1.0596 0.7967 0.7967 0.4086 0.4086 0.8177 0.8177 0.7360 0.7360 0.7091 0.7091 0.5079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.02306399 -Hartree energ DENC = -20156.71613896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13945806 PAW double counting = 18914.94406182 -18770.47590094 entropy T*S EENTRO = 0.04998803 eigenvalues EBANDS = -2133.72028616 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51404858 eV energy without entropy = -383.56403660 energy(sigma->0) = -383.53071125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2919264E-04 (-0.1298847E-06) number of electron 184.0000042 magnetization augmentation part 6.1476948 magnetization Broyden mixing: rms(total) = 0.20992E-03 rms(broyden)= 0.20959E-03 rms(prec ) = 0.23073E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6287 8.7112 6.1364 3.5061 2.5340 2.4960 2.4960 1.4839 1.4839 1.1744 1.1744 0.8416 0.8416 1.0094 1.0094 1.0790 1.0790 0.8027 0.8027 0.9757 0.8681 0.8681 0.4086 0.4086 0.7318 0.7318 0.7204 0.7204 0.5079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.02306399 -Hartree energ DENC = -20156.72162859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13950400 PAW double counting = 18915.05089009 -18770.58268921 entropy T*S EENTRO = 0.04999637 eigenvalues EBANDS = -2133.71492001 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51407777 eV energy without entropy = -383.56407413 energy(sigma->0) = -383.53074322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1091144E-04 (-0.5647012E-07) number of electron 184.0000042 magnetization augmentation part 6.1476944 magnetization Broyden mixing: rms(total) = 0.14995E-03 rms(broyden)= 0.14985E-03 rms(prec ) = 0.16802E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6447 8.7797 6.3737 3.8066 2.5288 2.5288 2.4660 1.5037 1.5037 1.1837 1.1837 1.3048 1.0796 1.0796 0.8412 0.8412 1.1405 0.7983 0.7983 1.0548 0.8970 0.8970 0.4086 0.4086 0.8000 0.8000 0.7709 0.7048 0.7048 0.5079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.02306399 -Hartree energ DENC = -20156.72550048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13945262 PAW double counting = 18914.99290456 -18770.52473048 entropy T*S EENTRO = 0.04999859 eigenvalues EBANDS = -2133.71098307 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51408868 eV energy without entropy = -383.56408727 energy(sigma->0) = -383.53075488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.9062176E-05 (-0.5957448E-07) number of electron 184.0000042 magnetization augmentation part 6.1476944 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.02306399 -Hartree energ DENC = -20156.72870058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13946771 PAW double counting = 18914.98705025 -18770.51888655 entropy T*S EENTRO = 0.04999100 eigenvalues EBANDS = -2133.70778915 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51409774 eV energy without entropy = -383.56408874 energy(sigma->0) = -383.53076141 -------------------------------------------------------------------------------------------------------- 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 -57.5913 2 -57.4302 3 -57.9725 4 -57.6496 5 -57.5668 6 -58.0265 7 -93.0744 8 -93.5276 9 -93.0590 10 -92.7946 11 -92.7817 12 -93.1769 13 -93.5774 14 -93.1390 15 -92.8335 16 -92.8009 17 -79.3762 18 -79.7191 19 -80.4379 20 -80.2502 21 -79.4976 22 -79.8100 23 -80.5016 24 -80.2966 25 -71.9839 26 -72.2367 27 -72.2556 28 -71.9483 29 -72.1621 30 -72.3425 31 -41.7081 32 -41.6144 33 -43.4180 34 -41.2265 35 -41.1818 36 -41.2864 37 -41.7693 38 -41.8041 39 -41.7401 40 -44.7581 41 -44.6880 42 -39.7619 43 -39.7328 44 -39.6970 45 -39.7704 46 -39.7290 47 -39.8121 48 -42.9305 49 -42.9432 50 -42.9170 51 -42.9739 52 -41.7656 53 -41.6784 54 -43.5378 55 -41.3709 56 -41.3065 57 -41.4450 58 -41.8229 59 -41.8516 60 -41.7987 61 -44.8242 62 -44.7420 63 -39.9202 64 -39.8498 65 -39.8563 66 -39.8369 67 -39.7488 68 -39.8073 69 -42.9163 70 -42.9261 71 -43.0500 72 -43.0596 E-fermi : -5.1936 XC(G=0): -1.0388 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0644 2.00000 2 -25.0117 2.00000 3 -24.5144 2.00000 4 -24.4547 2.00000 5 -24.1530 2.00000 6 -24.0687 2.00000 7 -23.6441 2.00000 8 -23.5367 2.00000 9 -20.5263 2.00000 10 -20.5119 2.00000 11 -20.3423 2.00000 12 -20.3251 2.00000 13 -19.5575 2.00000 14 -19.5423 2.00000 15 -17.2963 2.00000 16 -17.2338 2.00000 17 -16.7992 2.00000 18 -16.7062 2.00000 19 -16.3917 2.00000 20 -16.2822 2.00000 21 -13.7142 2.00000 22 -13.5975 2.00000 23 -13.3722 2.00000 24 -13.2357 2.00000 25 -12.8125 2.00000 26 -12.7709 2.00000 27 -12.5636 2.00000 28 -12.5168 2.00000 29 -12.2683 2.00000 30 -12.1426 2.00000 31 -11.7060 2.00000 32 -11.6300 2.00000 33 -11.4547 2.00000 34 -11.3606 2.00000 35 -11.3183 2.00000 36 -11.3116 2.00000 37 -10.5639 2.00000 38 -10.5215 2.00000 39 -10.2446 2.00000 40 -10.1814 2.00000 41 -10.0077 2.00000 42 -9.9305 2.00000 43 -9.8544 2.00000 44 -9.7896 2.00000 45 -9.6605 2.00000 46 -9.6304 2.00000 47 -9.5592 2.00000 48 -9.4865 2.00000 49 -9.4582 2.00000 50 -9.3900 2.00000 51 -9.2723 2.00000 52 -9.1704 2.00000 53 -9.1598 2.00000 54 -9.0991 2.00000 55 -9.0860 2.00000 56 -8.9518 2.00000 57 -8.8005 2.00000 58 -8.7269 2.00000 59 -8.6493 2.00000 60 -8.6363 2.00000 61 -8.4758 2.00000 62 -8.4509 2.00000 63 -8.2267 2.00000 64 -8.1975 2.00000 65 -8.1038 2.00000 66 -8.0786 2.00000 67 -7.9331 2.00000 68 -7.9288 2.00000 69 -7.8580 2.00000 70 -7.7971 2.00000 71 -7.5346 2.00000 72 -7.4718 2.00000 73 -7.4303 2.00000 74 -7.3556 2.00000 75 -7.1990 2.00000 76 -7.1034 2.00000 77 -7.0776 2.00000 78 -7.0458 2.00000 79 -6.8770 2.00000 80 -6.8606 2.00000 81 -6.7682 2.00000 82 -6.7361 2.00000 83 -6.7067 2.00000 84 -6.5725 2.00000 85 -6.0999 2.00000 86 -6.0444 2.00000 87 -5.9610 2.00000 88 -5.9004 2.00001 89 -5.4031 2.05881 90 -5.4011 2.05720 91 -5.3511 1.97370 92 -5.3309 1.91029 93 -0.8346 -0.00000 94 -0.7696 -0.00000 95 -0.3733 -0.00000 96 -0.3476 -0.00000 97 -0.2081 -0.00000 98 -0.1102 -0.00000 99 -0.0661 -0.00000 100 -0.0436 -0.00000 101 0.1391 0.00000 102 0.2366 0.00000 103 0.2837 0.00000 104 0.3336 0.00000 105 0.3714 0.00000 106 0.4076 0.00000 107 0.5093 0.00000 108 0.5215 0.00000 109 0.5406 0.00000 110 0.5975 0.00000 111 0.6347 0.00000 112 0.6602 0.00000 113 0.6718 0.00000 114 0.6972 0.00000 115 0.7506 0.00000 116 0.7583 0.00000 117 0.7993 0.00000 118 0.8158 0.00000 119 0.8286 0.00000 120 0.8436 0.00000 121 0.9050 0.00000 122 0.9156 0.00000 123 0.9244 0.00000 124 1.0299 0.00000 125 1.0487 0.00000 126 1.0805 0.00000 127 1.0980 0.00000 128 1.1126 0.00000 129 1.1411 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.537 18.000 0.002 0.004 -0.001 -0.005 -0.013 0.005 0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005 0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002 -0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435 -0.004 -0.005 8.447 -0.003 0.005 -18.664 0.005 -0.009 -0.010 -0.013 -0.003 8.442 -0.002 0.005 -18.655 0.003 0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.642 total augmentation occupancy for first ion, spin component: 1 7.249 -3.071 0.101 0.203 -0.038 0.015 0.031 -0.006 -3.071 1.329 -0.076 -0.160 0.037 -0.008 -0.018 0.004 0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.005 0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.038 0.037 -0.004 0.001 1.599 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 5064.67391 3576.85495 5158.48132 590.75019 -452.68889 1365.87205 Hartree 7062.69682 5704.66166 7389.37347 492.25869 -379.68673 1323.02411 E(xc) -723.80567 -724.02164 -723.84292 0.27795 -0.29886 -0.11409 Local -14119.31736-11270.39771-14514.84690 -1075.07938 810.68796 -2690.71660 n-local -65.32799 -63.01652 -64.65828 0.03846 -0.27086 -1.22633 augment 10.97438 10.20669 10.07309 -0.35791 1.46909 -0.06099 Kinetic 2746.02047 2741.84635 2721.33694 -7.69501 20.73905 3.27370 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.3226987 -11.1034775 -11.3205382 0.1929923 -0.0492455 0.0518575 in kB -2.0156635 -1.9766378 -2.0152789 0.0343564 -0.0087667 0.0092317 external PRESSURE = -2.0025267 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 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.933E+02 -.310E+02 -.107E+03 -.922E+02 0.297E+02 0.103E+03 -.116E+01 0.136E+01 0.328E+01 -.679E-04 -.700E-05 0.463E-04 0.522E+02 0.182E+03 0.273E+02 -.519E+02 -.179E+03 -.270E+02 -.314E+00 -.303E+01 -.273E+00 -.977E-05 -.802E-04 -.461E-04 0.150E+03 0.112E+03 0.248E+02 -.148E+03 -.109E+03 -.245E+02 -.165E+01 -.258E+01 -.244E+00 -.926E-05 0.350E-04 0.107E-04 -.123E+03 -.279E+02 -.104E+03 0.120E+03 0.281E+02 0.102E+03 0.267E+01 -.170E+00 0.258E+01 -.839E-05 -.597E-04 -.135E-04 0.882E+02 -.526E+02 -.857E+02 -.853E+02 0.521E+02 0.844E+02 -.286E+01 0.553E+00 0.124E+01 0.114E-03 -.567E-04 0.411E-04 0.563E+02 -.147E+03 -.629E+02 -.541E+02 0.145E+03 0.617E+02 -.221E+01 0.166E+01 0.125E+01 0.597E-04 -.109E-03 0.602E-04 0.785E+02 0.546E+02 -.171E+01 -.807E+02 -.564E+02 0.132E+00 0.218E+01 0.182E+01 0.159E+01 0.710E-04 0.295E-04 0.119E-04 0.112E+03 0.230E+02 -.218E+02 -.112E+03 -.259E+02 0.234E+02 0.156E+00 0.287E+01 -.163E+01 0.296E-04 -.661E-04 0.349E-04 -.316E+02 -.159E+03 0.260E+02 0.333E+02 0.162E+03 -.272E+02 -.163E+01 -.245E+01 0.118E+01 -.326E-03 0.114E-03 -.926E-04 -.611E+02 0.938E+02 0.732E+02 0.627E+02 -.948E+02 -.740E+02 -.161E+01 0.101E+01 0.869E+00 0.353E-03 -.105E-03 -.618E-04 0.899E+01 0.161E+03 -.742E+02 -.918E+01 -.164E+03 0.756E+02 0.193E+00 0.217E+01 -.136E+01 0.226E-04 -.286E-03 0.705E-04 -.237E+02 -.477E+02 -.467E+02 0.220E+02 0.505E+02 0.471E+02 0.173E+01 -.278E+01 -.370E+00 0.159E-03 -.258E-03 0.161E-04 -.369E+02 -.868E+02 -.564E+02 0.348E+02 0.863E+02 0.590E+02 0.204E+01 0.410E+00 -.263E+01 -.673E-04 -.139E-03 0.591E-04 -.201E+03 0.101E+03 0.502E+02 0.203E+03 -.103E+03 -.516E+02 -.197E+01 0.219E+01 0.149E+01 -.469E-04 -.281E-04 -.427E-04 0.599E+02 0.957E+02 0.862E+02 -.617E+02 -.960E+02 -.878E+02 0.182E+01 0.334E+00 0.161E+01 0.379E-03 -.313E-03 -.580E-04 0.831E+02 0.107E+03 -.976E+02 -.844E+02 -.107E+03 0.995E+02 0.138E+01 0.196E+00 -.197E+01 0.184E-04 -.540E-04 -.391E-03 -.933E+02 -.650E+02 0.260E+03 0.129E+03 0.623E+02 -.270E+03 -.360E+02 0.271E+01 0.104E+02 0.109E-03 -.525E-04 -.180E-03 0.660E+02 -.554E+02 -.103E+03 -.729E+02 0.525E+02 0.121E+03 0.690E+01 0.296E+01 -.176E+02 -.270E-03 0.188E-05 0.604E-04 0.583E+02 -.111E+03 0.243E+03 -.245E+02 0.102E+03 -.241E+03 -.338E+02 0.886E+01 -.160E+01 -.288E-04 -.724E-04 -.520E-04 0.227E+03 -.228E+03 -.520E+02 -.211E+03 0.261E+03 0.435E+02 -.159E+02 -.332E+02 0.847E+01 -.619E-04 -.117E-03 0.132E-03 -.201E+02 0.264E+02 0.288E+03 0.501E+01 -.552E+02 -.307E+03 0.151E+02 0.288E+02 0.186E+02 0.164E-03 -.159E-03 -.919E-05 -.193E+03 0.454E+02 -.831E+02 0.198E+03 -.435E+02 0.979E+02 -.539E+01 -.185E+01 -.148E+02 0.421E-04 -.267E-03 -.538E-04 -.799E+02 -.115E+03 0.249E+03 0.695E+02 0.825E+02 -.254E+03 0.104E+02 0.329E+02 0.562E+01 0.602E-04 -.909E-04 -.720E-05 -.303E+03 -.170E+03 -.281E+02 0.330E+03 0.157E+03 0.461E+01 -.263E+02 0.138E+02 0.235E+02 -.211E-03 -.141E-03 0.915E-04 -.184E+02 0.483E+02 -.602E+01 0.183E+02 -.499E+02 0.639E+01 0.911E-01 0.161E+01 -.378E+00 -.928E-05 -.146E-03 -.452E-04 0.901E+02 0.407E+02 -.200E+03 -.889E+02 -.560E+02 0.203E+03 -.114E+01 0.153E+02 -.311E+01 -.469E-04 0.342E-04 0.143E-03 -.130E+02 -.120E+03 0.601E+02 -.729E+00 0.121E+03 -.648E+02 0.138E+02 -.181E+00 0.463E+01 0.324E-03 0.551E-04 0.237E-04 -.286E+02 0.124E+03 0.340E+00 0.275E+02 -.124E+03 0.817E-01 0.107E+01 0.613E+00 -.421E+00 0.165E-03 -.222E-03 -.218E-03 -.602E+02 0.766E+02 -.208E+03 0.468E+02 -.819E+02 0.214E+03 0.133E+02 0.531E+01 -.610E+01 0.127E-04 -.224E-04 -.422E-03 -.679E+02 0.180E+03 0.985E+02 0.540E+02 -.181E+03 -.104E+03 0.138E+02 0.114E+01 0.588E+01 -.576E-05 0.925E-04 0.838E-04 0.428E+02 0.278E+02 -.718E+02 -.444E+02 -.305E+02 0.761E+02 0.163E+01 0.270E+01 -.421E+01 -.180E-04 0.857E-05 0.149E-04 0.787E+01 -.737E+02 -.427E+02 -.674E+01 0.786E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 -.162E-04 -.658E-05 0.175E-04 0.441E+02 -.465E+02 0.772E+02 -.503E+02 0.498E+02 -.812E+02 0.613E+01 -.336E+01 0.394E+01 0.656E-04 -.351E-04 0.765E-05 0.253E+02 0.630E+02 -.495E+02 -.260E+02 -.653E+02 0.543E+02 0.717E+00 0.230E+01 -.482E+01 -.188E-05 -.150E-04 -.146E-04 -.375E+02 0.597E+02 0.336E+02 0.422E+02 -.616E+02 -.356E+02 -.465E+01 0.190E+01 0.196E+01 -.812E-05 -.268E-04 -.143E-04 0.482E+02 0.581E+02 0.411E+02 -.521E+02 -.599E+02 -.443E+02 0.386E+01 0.171E+01 0.327E+01 0.129E-04 -.165E-04 -.839E-05 0.707E+02 0.143E+02 0.468E+02 -.746E+02 -.138E+02 -.505E+02 0.388E+01 -.553E+00 0.367E+01 -.297E-04 0.825E-05 -.265E-04 0.555E+02 0.405E+02 -.475E+02 -.578E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.214E-04 0.230E-07 0.401E-04 0.190E+01 0.677E+02 0.277E+02 0.135E+01 -.716E+02 -.294E+02 -.325E+01 0.393E+01 0.175E+01 0.176E-04 -.178E-04 -.148E-04 0.632E+02 -.603E+02 0.931E+02 -.678E+02 0.644E+02 -.987E+02 0.457E+01 -.403E+01 0.564E+01 -.133E-04 -.862E-06 -.316E-04 0.112E+03 0.333E+00 -.448E+02 -.119E+03 -.220E+01 0.481E+02 0.735E+01 0.187E+01 -.335E+01 -.842E-04 -.300E-04 0.583E-04 -.141E+02 -.343E+02 0.481E+02 0.151E+02 0.352E+02 -.509E+02 -.102E+01 -.868E+00 0.286E+01 -.486E-05 0.239E-04 -.470E-04 0.639E+01 -.625E+02 -.269E+02 -.645E+01 0.649E+02 0.288E+02 0.609E-01 -.245E+01 -.189E+01 -.196E-04 0.401E-04 0.180E-04 -.168E+02 0.409E+02 -.857E+01 0.183E+02 -.431E+02 0.102E+02 -.148E+01 0.214E+01 -.159E+01 0.742E-04 -.554E-04 0.134E-04 -.894E+01 0.225E+02 0.551E+02 0.905E+01 -.232E+02 -.581E+02 -.115E+00 0.729E+00 0.299E+01 0.422E-04 -.313E-04 -.418E-04 0.246E+02 0.596E+02 -.144E+01 -.266E+02 -.617E+02 0.191E+00 0.195E+01 0.205E+01 0.125E+01 -.680E-05 -.526E-04 -.155E-04 -.187E+02 0.434E+02 -.308E+02 0.212E+02 -.449E+02 0.320E+02 -.247E+01 0.146E+01 -.124E+01 0.430E-04 -.474E-04 0.150E-04 0.849E+02 -.192E+02 -.259E+02 -.917E+02 0.215E+02 0.247E+02 0.675E+01 -.224E+01 0.112E+01 -.124E-03 0.441E-04 0.346E-05 -.197E+02 -.433E+02 -.780E+02 0.230E+02 0.475E+02 0.827E+02 -.337E+01 -.421E+01 -.473E+01 0.527E-04 0.772E-04 0.982E-04 -.451E+02 -.385E+02 0.669E+02 0.499E+02 0.407E+02 -.718E+02 -.477E+01 -.215E+01 0.493E+01 0.512E-04 0.133E-04 -.196E-04 -.571E+01 -.538E+02 -.598E+02 0.689E+01 0.570E+02 0.662E+02 -.117E+01 -.320E+01 -.634E+01 0.456E-04 0.186E-04 0.263E-04 -.194E+02 -.998E+01 -.855E+02 0.189E+02 0.101E+02 0.908E+02 0.545E+00 -.996E-01 -.523E+01 -.429E-05 -.756E-05 -.404E-05 -.926E+02 0.163E+02 -.778E+01 0.975E+02 -.181E+02 0.694E+01 -.489E+01 0.181E+01 0.846E+00 -.210E-04 -.231E-04 -.700E-05 -.348E+02 -.623E+02 0.741E+02 0.377E+02 0.692E+02 -.770E+02 -.296E+01 -.689E+01 0.289E+01 0.774E-05 -.471E-04 0.863E-06 0.163E+02 -.337E+01 -.799E+02 -.163E+02 0.238E+01 0.852E+02 0.367E-01 0.992E+00 -.529E+01 0.175E-04 -.759E-05 0.172E-04 0.465E+02 0.254E+02 0.759E+01 -.497E+02 -.290E+02 -.992E+01 0.326E+01 0.364E+01 0.233E+01 0.374E-04 -.257E-04 0.134E-04 0.424E+02 -.632E+02 -.924E+01 -.446E+02 0.680E+02 0.846E+01 0.214E+01 -.481E+01 0.780E+00 0.203E-04 -.942E-06 0.183E-04 0.115E+02 -.815E+02 0.139E+02 -.117E+02 0.865E+02 -.161E+02 0.167E+00 -.493E+01 0.214E+01 0.915E-05 -.115E-04 0.781E-05 0.471E+01 -.349E+02 -.734E+02 -.448E+01 0.355E+02 0.787E+02 -.232E+00 -.555E+00 -.532E+01 0.922E-05 -.174E-04 0.456E-04 0.626E+02 -.139E+02 -.382E+00 -.674E+02 0.116E+02 -.719E+00 0.474E+01 0.232E+01 0.110E+01 0.221E-05 -.276E-04 0.126E-04 -.346E+02 -.887E+02 0.866E+02 0.366E+02 0.950E+02 -.916E+02 -.202E+01 -.629E+01 0.504E+01 0.155E-04 0.170E-04 -.447E-04 -.367E+02 -.900E+02 -.712E+02 0.370E+02 0.960E+02 0.769E+02 -.347E+00 -.604E+01 -.570E+01 -.195E-04 0.404E-04 0.810E-04 -.453E+02 0.148E+02 0.510E+02 0.460E+02 -.150E+02 -.540E+02 -.723E+00 0.158E+00 0.298E+01 -.777E-05 -.474E-04 0.270E-04 -.702E+02 0.254E+02 -.191E+02 0.726E+02 -.263E+02 0.208E+02 -.243E+01 0.844E+00 -.171E+01 -.262E-04 -.216E-04 -.478E-04 0.384E+02 0.423E+02 -.569E+00 -.410E+02 -.436E+02 0.155E+01 0.263E+01 0.134E+01 -.981E+00 0.880E-04 -.629E-05 -.233E-04 0.820E+01 0.471E+00 0.514E+02 -.874E+01 0.132E+01 -.539E+02 0.539E+00 -.179E+01 0.249E+01 0.609E-04 -.656E-04 0.556E-04 0.395E+02 -.357E+01 -.262E+02 -.418E+02 0.558E+01 0.264E+02 0.231E+01 -.201E+01 -.196E+00 0.394E-04 -.184E-04 -.409E-04 0.195E+02 0.561E+02 -.245E+02 -.206E+02 -.590E+02 0.249E+02 0.110E+01 0.286E+01 -.390E+00 0.353E-04 0.948E-05 -.794E-04 -.272E+02 -.581E+02 -.545E+02 0.286E+02 0.650E+02 0.561E+02 -.133E+01 -.687E+01 -.166E+01 0.262E-04 0.119E-03 -.289E-04 -.749E+02 0.569E+02 -.445E+02 0.806E+02 -.611E+02 0.460E+02 -.568E+01 0.414E+01 -.148E+01 0.102E-03 -.703E-04 -.517E-04 -.695E+02 0.113E+02 0.646E+02 0.746E+02 -.979E+01 -.694E+02 -.515E+01 -.153E+01 0.479E+01 -.175E-03 -.322E-04 0.199E-03 -.343E+02 0.828E+02 -.331E+02 0.362E+02 -.882E+02 0.374E+02 -.194E+01 0.539E+01 -.430E+01 -.676E-04 0.225E-03 -.142E-03 ----------------------------------------------------------------------------------------------- 0.397E+02 -.587E+02 -.318E+02 0.313E-12 -.398E-12 -.171E-12 -.397E+02 0.587E+02 0.318E+02 0.112E-02 -.261E-02 -.722E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.07583 10.58416 4.58451 -0.001790 -0.000580 -0.008707 7.63397 7.97975 3.85272 0.000382 -0.008366 0.000168 3.72779 9.15950 3.10380 0.000914 -0.000198 0.000953 19.73040 12.73384 7.60516 -0.000063 0.008606 0.005457 16.83205 11.57831 7.62369 0.000332 0.000411 -0.003355 18.23195 15.47568 7.60309 0.000020 -0.005934 -0.005291 7.69288 9.84318 3.95694 0.001853 -0.002179 0.003206 4.67471 10.75311 3.36981 0.004445 -0.001213 0.002583 10.43749 10.82736 5.09815 0.003513 0.010139 -0.002378 13.11320 9.53852 5.11089 0.007008 -0.002286 0.004232 10.86867 8.48576 6.96468 -0.001115 -0.003888 0.000058 18.54607 11.45639 6.88748 -0.002334 0.000438 0.001949 19.65955 14.46657 6.93161 -0.000034 -0.002385 -0.003840 19.45632 8.40448 6.83355 -0.002842 -0.006061 0.003222 17.50795 6.37676 5.77673 -0.001418 0.003559 0.002246 17.35505 7.29265 8.70167 0.002379 -0.003549 -0.005146 8.07036 10.50495 2.48966 -0.002842 -0.002926 -0.012427 8.89385 10.24703 5.02022 -0.000623 -0.002094 -0.003447 5.40921 11.26810 1.95479 -0.006522 0.004496 -0.007864 3.61525 11.97583 3.77586 -0.017779 -0.003046 0.012184 18.47908 11.62120 5.24245 -0.005191 -0.009110 0.008626 19.13955 9.96181 7.25249 -0.000235 0.010581 0.002987 19.53662 14.24942 5.27426 0.003425 0.001378 0.005647 21.08664 15.29594 7.16651 0.001899 0.001657 -0.006026 11.48047 9.57051 5.72398 0.003568 0.002004 -0.002069 9.99341 9.24096 8.24556 0.010976 0.002787 0.010113 13.77335 11.13277 5.20445 0.016157 -0.008790 -0.038662 18.09519 7.36085 7.10444 -0.001196 0.000415 0.000796 18.41017 7.66829 10.00637 -0.005535 0.014038 0.005231 18.55858 5.12257 5.21679 -0.009563 -0.011015 0.017124 5.72660 10.01188 5.46117 0.001033 0.002411 0.003484 6.31111 11.60109 4.94628 0.001224 -0.000230 -0.001923 7.30529 10.90887 2.02827 0.004084 -0.005255 0.003576 7.47927 7.51940 4.84009 -0.003098 -0.000576 0.001011 8.58563 7.59887 3.45138 -0.005035 -0.000988 0.000409 6.83056 7.63850 3.18223 -0.001877 -0.003047 -0.001032 2.93237 9.28395 2.35294 0.000032 0.001601 0.000518 3.26155 8.80528 4.03675 -0.002453 0.001690 -0.000832 4.39959 8.36285 2.74968 -0.005145 -0.000195 0.000661 4.85434 11.73237 1.30805 0.002092 -0.001775 0.003881 2.76281 11.72802 4.16557 0.018898 0.001261 -0.007255 10.92954 11.22845 3.75025 0.001629 -0.001261 0.005759 10.40282 12.00479 6.01423 -0.002826 -0.006339 -0.003586 13.83245 8.48862 5.89864 -0.002398 0.000728 -0.003269 13.17560 9.19186 3.65890 -0.000541 0.002687 0.003003 9.92441 7.50292 6.36022 0.001028 -0.001291 -0.003262 12.05254 7.80041 7.55364 0.001414 -0.000406 0.000601 9.04507 9.57052 8.08114 -0.010478 -0.002112 -0.005850 10.47291 9.85002 8.90536 -0.006583 -0.004345 -0.006283 14.45858 11.43166 4.51304 -0.014240 -0.007989 0.017946 13.94886 11.57664 6.10248 0.007360 0.007905 0.020299 19.60752 12.76428 8.70158 0.002060 0.004041 -0.001855 20.75269 12.35940 7.41791 0.002224 0.002399 -0.003049 18.84662 12.46858 4.91413 0.004556 0.004641 0.000042 16.83506 11.38033 8.70605 -0.000616 0.000732 0.002704 16.16960 10.83936 7.14701 0.002653 -0.001200 0.004128 16.39832 12.57720 7.46019 0.000784 -0.003328 -0.000280 18.20936 16.48402 7.16234 -0.002138 0.009249 -0.002322 18.29418 15.58580 8.69726 0.002952 0.001846 -0.002223 17.26980 14.99246 7.37597 -0.002986 0.002063 0.000111 19.77320 14.99893 4.70532 0.004510 -0.000023 -0.001357 21.09820 15.99485 7.83742 -0.001737 0.009936 0.009561 19.80143 8.30265 5.38220 0.002676 0.002139 0.001395 20.63137 7.99549 7.65556 0.001992 -0.000642 0.002848 16.25456 5.73689 6.26940 0.000335 0.004939 0.000846 17.26327 7.23303 4.58262 -0.000455 0.004552 -0.001030 16.23780 8.27926 8.79495 -0.002605 -0.007077 0.001389 16.84022 5.90351 8.87652 0.003332 -0.005117 -0.001041 18.60782 8.64073 10.22881 -0.004335 -0.004129 -0.003172 19.22149 7.08756 10.20293 0.006928 -0.005992 0.002505 19.29609 5.34320 4.55209 0.005596 0.002614 -0.011552 18.84421 4.36535 5.83426 -0.007635 0.008998 -0.013074 ----------------------------------------------------------------------------------- total drift: -0.001003 -0.023237 -0.001196 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5140977416 eV energy without entropy= -383.5640887413 energy(sigma->0) = -383.53076141 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.493 0.013 2.177 5 0.672 1.504 0.017 2.193 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.960 8 0.672 0.958 0.317 1.948 9 0.677 0.961 0.266 1.904 10 0.678 0.983 0.238 1.899 11 0.679 0.981 0.235 1.895 12 0.666 0.959 0.335 1.960 13 0.672 0.959 0.318 1.949 14 0.673 0.966 0.275 1.914 15 0.679 0.981 0.236 1.896 16 0.679 0.980 0.237 1.896 17 1.244 2.950 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.949 0.010 4.203 22 1.234 2.977 0.005 4.216 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.200 25 0.974 2.194 0.006 3.174 26 0.964 2.234 0.014 3.211 27 0.964 2.235 0.014 3.212 28 0.975 2.195 0.006 3.175 29 0.961 2.241 0.014 3.216 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.155 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.77 3.03 91.90 total amount of memory used by VASP MPI-rank0 563000. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7968. 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): 743.295 User time (sec): 664.530 System time (sec): 78.765 Elapsed time (sec): 742.735 Maximum memory used (kb): 1307272. Average memory used (kb): N/A Minor page faults: 408768 Major page faults: 0 Voluntary context switches: 11668