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 14:09:55 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.205 0.529 0.310- 31 1.10 32 1.11 8 1.86 7 1.89 2 0.257 0.398 0.261- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.127 0.458 0.211- 37 1.10 39 1.10 38 1.10 8 1.88 4 0.655 0.637 0.503- 52 1.10 53 1.10 13 1.85 12 1.90 5 0.558 0.579 0.503- 55 1.10 56 1.10 57 1.11 12 1.87 6 0.605 0.774 0.503- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.259 0.492 0.268- 18 1.64 17 1.66 2 1.87 1 1.89 8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.88 9 0.350 0.541 0.344- 43 1.49 42 1.50 18 1.67 25 1.76 10 0.440 0.477 0.345- 45 1.49 44 1.50 27 1.73 25 1.75 11 0.365 0.423 0.469- 47 1.48 46 1.49 26 1.72 25 1.77 12 0.616 0.573 0.454- 22 1.65 21 1.66 5 1.87 4 1.90 13 0.653 0.724 0.458- 24 1.66 23 1.68 4 1.85 6 1.87 14 0.646 0.421 0.452- 64 1.50 63 1.52 22 1.64 28 1.73 15 0.582 0.319 0.382- 65 1.50 66 1.52 30 1.69 28 1.72 16 0.575 0.365 0.575- 67 1.47 68 1.49 28 1.76 29 1.81 17 0.272 0.526 0.171- 33 0.99 7 1.66 18 0.298 0.512 0.339- 7 1.64 9 1.67 19 0.183 0.563 0.135- 40 0.96 8 1.68 20 0.123 0.598 0.255- 41 0.97 8 1.67 21 0.614 0.581 0.344- 54 0.98 12 1.66 22 0.635 0.498 0.479- 14 1.64 12 1.65 23 0.649 0.713 0.347- 61 0.96 13 1.68 24 0.700 0.764 0.474- 62 0.99 13 1.66 25 0.385 0.477 0.385- 10 1.75 9 1.76 11 1.77 26 0.336 0.462 0.554- 49 1.01 48 1.02 11 1.72 27 0.462 0.557 0.351- 50 1.02 51 1.03 10 1.73 28 0.600 0.368 0.469- 15 1.72 14 1.73 16 1.76 29 0.613 0.385 0.666- 69 0.92 70 0.94 16 1.81 30 0.616 0.257 0.345- 72 1.03 71 1.06 15 1.69 31 0.193 0.500 0.368- 1 1.10 32 0.213 0.580 0.334- 1 1.11 33 0.246 0.545 0.139- 17 0.99 34 0.252 0.376 0.327- 2 1.10 35 0.289 0.380 0.234- 2 1.10 36 0.230 0.381 0.216- 2 1.10 37 0.100 0.463 0.161- 3 1.10 38 0.112 0.440 0.273- 3 1.10 39 0.149 0.418 0.187- 3 1.10 40 0.165 0.586 0.091- 19 0.96 41 0.095 0.586 0.281- 20 0.97 42 0.367 0.561 0.253- 9 1.50 43 0.349 0.600 0.405- 9 1.49 44 0.464 0.424 0.398- 10 1.50 45 0.442 0.459 0.248- 10 1.49 46 0.333 0.375 0.428- 11 1.49 47 0.404 0.390 0.508- 11 1.48 48 0.304 0.478 0.543- 26 1.02 49 0.352 0.492 0.598- 26 1.01 50 0.484 0.571 0.305- 27 1.02 51 0.468 0.579 0.412- 27 1.03 52 0.651 0.639 0.576- 4 1.10 53 0.689 0.618 0.491- 4 1.10 54 0.626 0.624 0.323- 21 0.98 55 0.559 0.569 0.575- 5 1.10 56 0.536 0.543 0.471- 5 1.10 57 0.544 0.630 0.493- 5 1.11 58 0.604 0.824 0.473- 6 1.10 59 0.607 0.779 0.576- 6 1.10 60 0.573 0.750 0.487- 6 1.10 61 0.656 0.750 0.310- 23 0.96 62 0.701 0.800 0.519- 24 0.99 63 0.658 0.416 0.354- 14 1.52 64 0.685 0.400 0.506- 14 1.50 65 0.539 0.287 0.414- 15 1.50 66 0.573 0.362 0.301- 15 1.52 67 0.539 0.415 0.582- 16 1.47 68 0.559 0.296 0.588- 16 1.49 69 0.618 0.430 0.677- 29 0.92 70 0.637 0.356 0.675- 29 0.94 71 0.641 0.268 0.299- 30 1.06 72 0.626 0.219 0.386- 30 1.03 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.205042590 0.528580800 0.310384560 0.257096470 0.398417530 0.260612620 0.126905280 0.457518160 0.210896880 0.655100970 0.637401100 0.503040970 0.558338020 0.579312650 0.503224230 0.605309600 0.774007260 0.502703990 0.258864030 0.491732300 0.268002340 0.158447030 0.537344370 0.229052490 0.350482850 0.541172160 0.343907210 0.439763390 0.476706430 0.344817010 0.364673110 0.423461900 0.469211850 0.615508400 0.573120200 0.454394430 0.652725240 0.723614760 0.458154920 0.645525710 0.420618320 0.451797650 0.581718970 0.318843930 0.382402310 0.575188780 0.365484530 0.575172760 0.271788240 0.525815070 0.170620850 0.298406690 0.511648260 0.338997860 0.183051960 0.563343300 0.134679530 0.122905740 0.598414810 0.255028480 0.613926300 0.581293420 0.344363290 0.634961090 0.498221530 0.479219360 0.648510420 0.713055340 0.347350350 0.700328280 0.764177770 0.473907500 0.385218870 0.477457720 0.385434200 0.335832880 0.461976810 0.553673430 0.461715850 0.556661670 0.351400010 0.600311400 0.368178930 0.469035400 0.612692870 0.385118190 0.666226250 0.615698100 0.257177940 0.345268250 0.193427070 0.499633630 0.368496770 0.212849810 0.579565140 0.334150450 0.245844140 0.544984340 0.139487390 0.252075580 0.376024660 0.326701560 0.288870850 0.379585360 0.233940570 0.230363460 0.381354700 0.216202310 0.100229930 0.463469890 0.160946420 0.111512840 0.439730070 0.273333120 0.149428480 0.417673590 0.187331710 0.164753920 0.585915850 0.091375740 0.094692960 0.586290870 0.281375480 0.366814260 0.560746570 0.253222170 0.349316940 0.599812030 0.405073850 0.463763580 0.424220430 0.398189570 0.441780980 0.459490490 0.248024190 0.333094830 0.374579230 0.428353800 0.403971510 0.389748060 0.507630510 0.303954900 0.478456140 0.543367980 0.352003930 0.491595150 0.597629600 0.484334220 0.571257840 0.304979510 0.467825050 0.578537980 0.412345640 0.650909650 0.638649680 0.576085800 0.688890790 0.617658940 0.490823000 0.625807360 0.624218060 0.323467800 0.558861290 0.569071830 0.575141200 0.535922850 0.542840370 0.471357420 0.544048530 0.629735790 0.492947410 0.604404310 0.824362610 0.473324160 0.607274340 0.779389710 0.575583180 0.573324860 0.749878720 0.487310000 0.656389270 0.750409650 0.309882290 0.700820790 0.800278330 0.518766450 0.657624900 0.415523160 0.353544260 0.685072440 0.399988280 0.506015920 0.539105480 0.286736280 0.413503050 0.572631540 0.362196430 0.300802450 0.539042350 0.414994990 0.581541230 0.558613390 0.296037880 0.587582850 0.617697200 0.429785100 0.676963900 0.637000760 0.356125900 0.674980170 0.641417960 0.268134490 0.298756850 0.625869350 0.218737610 0.386289330 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) 0.20504259 0.52858080 0.31038456 0.25709647 0.39841753 0.26061262 0.12690528 0.45751816 0.21089688 0.65510097 0.63740110 0.50304097 0.55833802 0.57931265 0.50322423 0.60530960 0.77400726 0.50270399 0.25886403 0.49173230 0.26800234 0.15844703 0.53734437 0.22905249 0.35048285 0.54117216 0.34390721 0.43976339 0.47670643 0.34481701 0.36467311 0.42346190 0.46921185 0.61550840 0.57312020 0.45439443 0.65272524 0.72361476 0.45815492 0.64552571 0.42061832 0.45179765 0.58171897 0.31884393 0.38240231 0.57518878 0.36548453 0.57517276 0.27178824 0.52581507 0.17062085 0.29840669 0.51164826 0.33899786 0.18305196 0.56334330 0.13467953 0.12290574 0.59841481 0.25502848 0.61392630 0.58129342 0.34436329 0.63496109 0.49822153 0.47921936 0.64851042 0.71305534 0.34735035 0.70032828 0.76417777 0.47390750 0.38521887 0.47745772 0.38543420 0.33583288 0.46197681 0.55367343 0.46171585 0.55666167 0.35140001 0.60031140 0.36817893 0.46903540 0.61269287 0.38511819 0.66622625 0.61569810 0.25717794 0.34526825 0.19342707 0.49963363 0.36849677 0.21284981 0.57956514 0.33415045 0.24584414 0.54498434 0.13948739 0.25207558 0.37602466 0.32670156 0.28887085 0.37958536 0.23394057 0.23036346 0.38135470 0.21620231 0.10022993 0.46346989 0.16094642 0.11151284 0.43973007 0.27333312 0.14942848 0.41767359 0.18733171 0.16475392 0.58591585 0.09137574 0.09469296 0.58629087 0.28137548 0.36681426 0.56074657 0.25322217 0.34931694 0.59981203 0.40507385 0.46376358 0.42422043 0.39818957 0.44178098 0.45949049 0.24802419 0.33309483 0.37457923 0.42835380 0.40397151 0.38974806 0.50763051 0.30395490 0.47845614 0.54336798 0.35200393 0.49159515 0.59762960 0.48433422 0.57125784 0.30497951 0.46782505 0.57853798 0.41234564 0.65090965 0.63864968 0.57608580 0.68889079 0.61765894 0.49082300 0.62580736 0.62421806 0.32346780 0.55886129 0.56907183 0.57514120 0.53592285 0.54284037 0.47135742 0.54404853 0.62973579 0.49294741 0.60440431 0.82436261 0.47332416 0.60727434 0.77938971 0.57558318 0.57332486 0.74987872 0.48731000 0.65638927 0.75040965 0.30988229 0.70082079 0.80027833 0.51876645 0.65762490 0.41552316 0.35354426 0.68507244 0.39998828 0.50601592 0.53910548 0.28673628 0.41350305 0.57263154 0.36219643 0.30080245 0.53904235 0.41499499 0.58154123 0.55861339 0.29603788 0.58758285 0.61769720 0.42978510 0.67696390 0.63700076 0.35612590 0.67498017 0.64141796 0.26813449 0.29875685 0.62586935 0.21873761 0.38628933 position of ions in cartesian coordinates (Angst): 6.15127770 10.57161600 4.65576840 7.71289410 7.96835060 3.90918930 3.80715840 9.15036320 3.16345320 19.65302910 12.74802200 7.54561455 16.75014060 11.58625300 7.54836345 18.15928800 15.48014520 7.54055985 7.76592090 9.83464600 4.02003510 4.75341090 10.74688740 3.43578735 10.51448550 10.82344320 5.15860815 13.19290170 9.53412860 5.17225515 10.94019330 8.46923800 7.03817775 18.46525200 11.46240400 6.81591645 19.58175720 14.47229520 6.87232380 19.36577130 8.41236640 6.77696475 17.45156910 6.37687860 5.73603465 17.25566340 7.30969060 8.62759140 8.15364720 10.51630140 2.55931275 8.95220070 10.23296520 5.08496790 5.49155880 11.26686600 2.02019295 3.68717220 11.96829620 3.82542720 18.41778900 11.62586840 5.16544935 19.04883270 9.96443060 7.18829040 19.45531260 14.26110680 5.21025525 21.00984840 15.28355540 7.10861250 11.55656610 9.54915440 5.78151300 10.07498640 9.23953620 8.30510145 13.85147550 11.13323340 5.27100015 18.00934200 7.36357860 7.03553100 18.38078610 7.70236380 9.99339375 18.47094300 5.14355880 5.17902375 5.80281210 9.99267260 5.52745155 6.38549430 11.59130280 5.01225675 7.37532420 10.89968680 2.09231085 7.56226740 7.52049320 4.90052340 8.66612550 7.59170720 3.50910855 6.91090380 7.62709400 3.24303465 3.00689790 9.26939780 2.41419630 3.34538520 8.79460140 4.09999680 4.48285440 8.35347180 2.80997565 4.94261760 11.71831700 1.37063610 2.84078880 11.72581740 4.22063220 11.00442780 11.21493140 3.79833255 10.47950820 11.99624060 6.07610775 13.91290740 8.48440860 5.97284355 13.25342940 9.18980980 3.72036285 9.99284490 7.49158460 6.42530700 12.11914530 7.79496120 7.61445765 9.11864700 9.56912280 8.15051970 10.56011790 9.83190300 8.96444400 14.53002660 11.42515680 4.57469265 14.03475150 11.57075960 6.18518460 19.52728950 12.77299360 8.64128700 20.66672370 12.35317880 7.36234500 18.77422080 12.48436120 4.85201700 16.76583870 11.38143660 8.62711800 16.07768550 10.85680740 7.07036130 16.32145590 12.59471580 7.39421115 18.13212930 16.48725220 7.09986240 18.21823020 15.58779420 8.63374770 17.19974580 14.99757440 7.30965000 19.69167810 15.00819300 4.64823435 21.02462370 16.00556660 7.78149675 19.72874700 8.31046320 5.30316390 20.55217320 7.99976560 7.59023880 16.17316440 5.73472560 6.20254575 17.17894620 7.24392860 4.51203675 16.17127050 8.29989980 8.72311845 16.75840170 5.92075760 8.81374275 18.53091600 8.59570200 10.15445850 19.11002280 7.12251800 10.12470255 19.24253880 5.36268980 4.48135275 18.77608050 4.37475220 5.79433995 -------------------------------------------------------------------------------------------------------- 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 563004. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7972. 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 2382 Maximum index for augmentation-charges 1430 (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) : 0.1450552E+04 (-0.4419660E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16814882 -Hartree energ DENC = -19508.80387307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.83323050 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00502057 eigenvalues EBANDS = -1103.50011798 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1450.55236103 eV energy without entropy = 1450.54734046 energy(sigma->0) = 1450.55068751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1225103E+04 (-0.1148688E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16814882 -Hartree energ DENC = -19508.80387307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.83323050 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05845437 eigenvalues EBANDS = -2328.65674632 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 225.44916648 eV energy without entropy = 225.39071212 energy(sigma->0) = 225.42968169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5881403E+03 (-0.5848946E+03) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16814882 -Hartree energ DENC = -19508.80387307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.83323050 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03014786 eigenvalues EBANDS = -2916.76869678 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.69109049 eV energy without entropy = -362.72123834 energy(sigma->0) = -362.70113977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7054095E+02 (-0.7031307E+02) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16814882 -Hartree energ DENC = -19508.80387307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.83323050 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04368336 eigenvalues EBANDS = -2987.32318276 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.23204096 eV energy without entropy = -433.27572432 energy(sigma->0) = -433.24660208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1565613E+01 (-0.1562803E+01) number of electron 183.9999996 magnetization augmentation part 8.3138957 magnetization Broyden mixing: rms(total) = 0.42724E+01 rms(broyden)= 0.42699E+01 rms(prec ) = 0.44332E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16814882 -Hartree energ DENC = -19508.80387307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.83323050 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04411716 eigenvalues EBANDS = -2988.88922925 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.79765365 eV energy without entropy = -434.84177081 energy(sigma->0) = -434.81235937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4637135E+02 (-0.1490155E+02) number of electron 183.9999993 magnetization augmentation part 6.4083178 magnetization Broyden mixing: rms(total) = 0.20817E+01 rms(broyden)= 0.20809E+01 rms(prec ) = 0.21199E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1485 1.1485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16814882 -Hartree energ DENC = -19938.29274048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.23713809 PAW double counting = 10109.78642584 -9964.30978597 entropy T*S EENTRO = 0.05125910 eigenvalues EBANDS = -2533.30845197 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.42630097 eV energy without entropy = -388.47756007 energy(sigma->0) = -388.44338733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3456458E+01 (-0.1333157E+01) number of electron 183.9999990 magnetization augmentation part 6.1148537 magnetization Broyden mixing: rms(total) = 0.10448E+01 rms(broyden)= 0.10445E+01 rms(prec ) = 0.10698E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2845 1.2845 1.2845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16814882 -Hartree energ DENC = -20080.75522301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.44566024 PAW double counting = 14976.03513495 -14831.28216532 entropy T*S EENTRO = 0.03702938 eigenvalues EBANDS = -2394.86013315 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.96984248 eV energy without entropy = -385.00687186 energy(sigma->0) = -384.98218561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1453531E+01 (-0.1813562E+00) number of electron 183.9999992 magnetization augmentation part 6.2082687 magnetization Broyden mixing: rms(total) = 0.43680E+00 rms(broyden)= 0.43672E+00 rms(prec ) = 0.45618E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4749 2.2736 1.0755 1.0755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16814882 -Hartree energ DENC = -20153.67567875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.40873289 PAW double counting = 17167.37073531 -17022.83587430 entropy T*S EENTRO = 0.04570715 eigenvalues EBANDS = -2324.23978821 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51631150 eV energy without entropy = -383.56201865 energy(sigma->0) = -383.53154722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5385713E+00 (-0.1689308E+00) number of electron 183.9999991 magnetization augmentation part 6.1809446 magnetization Broyden mixing: rms(total) = 0.13191E+00 rms(broyden)= 0.13175E+00 rms(prec ) = 0.15017E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3015 2.3035 1.0320 1.0320 0.8384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16814882 -Hartree energ DENC = -20236.43808786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.62429478 PAW double counting = 18852.51566830 -18708.28943071 entropy T*S EENTRO = 0.02906428 eigenvalues EBANDS = -2244.82910339 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97774018 eV energy without entropy = -383.00680446 energy(sigma->0) = -382.98742827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7043671E-01 (-0.1643862E-01) number of electron 183.9999990 magnetization augmentation part 6.1724441 magnetization Broyden mixing: rms(total) = 0.11377E+00 rms(broyden)= 0.11362E+00 rms(prec ) = 0.13152E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1727 2.3010 1.0991 1.0009 0.7312 0.7312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16814882 -Hartree energ DENC = -20252.69154334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.06488364 PAW double counting = 18926.05299705 -18781.80014581 entropy T*S EENTRO = 0.04743387 eigenvalues EBANDS = -2228.99078331 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.90730347 eV energy without entropy = -382.95473734 energy(sigma->0) = -382.92311476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2320577E-01 (-0.3146302E-01) number of electron 183.9999991 magnetization augmentation part 6.1681913 magnetization Broyden mixing: rms(total) = 0.11179E+00 rms(broyden)= 0.11154E+00 rms(prec ) = 0.12948E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1592 2.2482 1.3106 1.0931 1.0931 0.9186 0.2915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16814882 -Hartree energ DENC = -20260.00066103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.20942986 PAW double counting = 18933.46203535 -18789.18315524 entropy T*S EENTRO = 0.05030259 eigenvalues EBANDS = -2221.83190366 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.88409770 eV energy without entropy = -382.93440029 energy(sigma->0) = -382.90086523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2021307E-01 (-0.1984454E-01) number of electron 183.9999992 magnetization augmentation part 6.1732036 magnetization Broyden mixing: rms(total) = 0.10383E+00 rms(broyden)= 0.10354E+00 rms(prec ) = 0.11735E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0979 2.1924 1.6270 1.0537 1.0537 0.7392 0.7392 0.2800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16814882 -Hartree energ DENC = -20274.96320812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.44777866 PAW double counting = 18924.61271069 -18780.27525244 entropy T*S EENTRO = 0.05347621 eigenvalues EBANDS = -2207.14924405 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.86388463 eV energy without entropy = -382.91736084 energy(sigma->0) = -382.88171004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.2140469E-01 (-0.1982248E-01) number of electron 183.9999991 magnetization augmentation part 6.1669876 magnetization Broyden mixing: rms(total) = 0.75851E-01 rms(broyden)= 0.75558E-01 rms(prec ) = 0.88673E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9848 2.2170 1.5596 1.0333 1.0333 0.7542 0.7542 0.3046 0.2220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16814882 -Hartree energ DENC = -20282.93815666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.61460028 PAW double counting = 18925.35743753 -18781.00737953 entropy T*S EENTRO = 0.04974995 eigenvalues EBANDS = -2199.32858593 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.84247994 eV energy without entropy = -382.89222989 energy(sigma->0) = -382.85906326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4527756E-02 (-0.3604957E-02) number of electron 183.9999991 magnetization augmentation part 6.1656102 magnetization Broyden mixing: rms(total) = 0.43748E-01 rms(broyden)= 0.43586E-01 rms(prec ) = 0.57115E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0219 2.1638 2.1638 1.0626 1.0626 0.8637 0.8637 0.3791 0.3791 0.2591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16814882 -Hartree energ DENC = -20284.61356727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.64397266 PAW double counting = 18927.19571312 -18782.84380574 entropy T*S EENTRO = 0.05019785 eigenvalues EBANDS = -2197.68031723 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83795218 eV energy without entropy = -382.88815003 energy(sigma->0) = -382.85468480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.9609384E-02 (-0.1351227E-02) number of electron 183.9999991 magnetization augmentation part 6.1643676 magnetization Broyden mixing: rms(total) = 0.40657E-01 rms(broyden)= 0.40604E-01 rms(prec ) = 0.51442E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0939 2.6105 2.6105 1.1062 1.1062 0.7155 0.7155 0.8419 0.6524 0.3425 0.2382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16814882 -Hartree energ DENC = -20300.15226858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.89071813 PAW double counting = 18911.08323112 -18766.69194288 entropy T*S EENTRO = 0.04918569 eigenvalues EBANDS = -2182.41712070 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.82834280 eV energy without entropy = -382.87752849 energy(sigma->0) = -382.84473803 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.5462092E-03 (-0.1455725E-02) number of electron 183.9999992 magnetization augmentation part 6.1641141 magnetization Broyden mixing: rms(total) = 0.52037E-01 rms(broyden)= 0.51852E-01 rms(prec ) = 0.58469E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1156 2.7446 2.7446 1.0531 1.0531 1.0969 1.0969 0.8986 0.5105 0.5105 0.3278 0.2349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16814882 -Hartree energ DENC = -20316.85996721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13165225 PAW double counting = 18896.48115926 -18752.05663866 entropy T*S EENTRO = 0.05180881 eigenvalues EBANDS = -2165.98566547 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.82779659 eV energy without entropy = -382.87960540 energy(sigma->0) = -382.84506619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5131628E-02 (-0.9755154E-03) number of electron 183.9999991 magnetization augmentation part 6.1623872 magnetization Broyden mixing: rms(total) = 0.26010E-01 rms(broyden)= 0.25780E-01 rms(prec ) = 0.30994E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1306 3.2225 2.5420 1.0981 1.0981 1.1258 1.1258 1.0355 0.6876 0.5320 0.5320 0.3324 0.2352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16814882 -Hartree energ DENC = -20324.51666405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19466439 PAW double counting = 18871.03276415 -18726.59911090 entropy T*S EENTRO = 0.04990399 eigenvalues EBANDS = -2158.40434023 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83292822 eV energy without entropy = -382.88283221 energy(sigma->0) = -382.84956288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.5950525E-02 (-0.3741895E-03) number of electron 183.9999991 magnetization augmentation part 6.1618867 magnetization Broyden mixing: rms(total) = 0.13634E-01 rms(broyden)= 0.13608E-01 rms(prec ) = 0.17717E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1519 3.8017 2.4895 1.2185 1.2185 1.1521 0.9638 0.9638 0.7767 0.7767 0.5230 0.5230 0.3317 0.2351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16814882 -Hartree energ DENC = -20330.23876372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25334199 PAW double counting = 18866.53072668 -18722.09385124 entropy T*S EENTRO = 0.05043003 eigenvalues EBANDS = -2152.75061690 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83887874 eV energy without entropy = -382.88930877 energy(sigma->0) = -382.85568875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7013777E-02 (-0.1568825E-03) number of electron 183.9999991 magnetization augmentation part 6.1611761 magnetization Broyden mixing: rms(total) = 0.18823E-01 rms(broyden)= 0.18810E-01 rms(prec ) = 0.21575E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2177 4.1125 2.4520 2.0352 1.0208 1.0208 1.1685 0.9958 0.9958 1.0203 0.5275 0.5275 0.6037 0.3322 0.2351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16814882 -Hartree energ DENC = -20336.28470859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30332115 PAW double counting = 18857.63623108 -18713.19634337 entropy T*S EENTRO = 0.04990149 eigenvalues EBANDS = -2146.76414871 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.84589252 eV energy without entropy = -382.89579401 energy(sigma->0) = -382.86252635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1083027E-01 (-0.1675246E-03) number of electron 183.9999991 magnetization augmentation part 6.1608211 magnetization Broyden mixing: rms(total) = 0.13188E-01 rms(broyden)= 0.13184E-01 rms(prec ) = 0.14917E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3450 5.6246 2.5761 2.4531 1.3164 1.0638 1.0638 1.0722 1.0722 0.8405 0.8405 0.6370 0.5239 0.5239 0.3321 0.2351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16814882 -Hartree energ DENC = -20341.33188835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32463702 PAW double counting = 18858.21936219 -18713.78212175 entropy T*S EENTRO = 0.04977178 eigenvalues EBANDS = -2141.74633811 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.85672279 eV energy without entropy = -382.90649458 energy(sigma->0) = -382.87331339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7857078E-02 (-0.8842482E-04) number of electron 183.9999991 magnetization augmentation part 6.1611375 magnetization Broyden mixing: rms(total) = 0.64421E-02 rms(broyden)= 0.64127E-02 rms(prec ) = 0.73393E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3877 6.1316 2.7593 2.4992 1.2933 1.2933 1.0396 1.0396 1.0832 0.9809 0.9809 0.8205 0.6652 0.5248 0.5248 0.3321 0.2351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16814882 -Hartree energ DENC = -20345.12886655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33158559 PAW double counting = 18856.32513649 -18711.88509168 entropy T*S EENTRO = 0.04976068 eigenvalues EBANDS = -2137.96695882 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.86457987 eV energy without entropy = -382.91434055 energy(sigma->0) = -382.88116676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5750940E-02 (-0.5538798E-04) number of electron 183.9999991 magnetization augmentation part 6.1612483 magnetization Broyden mixing: rms(total) = 0.61861E-02 rms(broyden)= 0.61518E-02 rms(prec ) = 0.68113E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3977 6.4294 2.9111 2.4306 1.4608 1.4608 1.0142 1.0142 1.1624 1.0507 1.0507 0.7715 0.7715 0.5248 0.5248 0.6164 0.3321 0.2351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16814882 -Hartree energ DENC = -20346.11627760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32662505 PAW double counting = 18861.20002280 -18716.75942515 entropy T*S EENTRO = 0.04995842 eigenvalues EBANDS = -2136.98108874 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.87033081 eV energy without entropy = -382.92028923 energy(sigma->0) = -382.88698362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2866618E-02 (-0.1223407E-04) number of electron 183.9999991 magnetization augmentation part 6.1611810 magnetization Broyden mixing: rms(total) = 0.22840E-02 rms(broyden)= 0.22777E-02 rms(prec ) = 0.26988E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4622 6.8840 3.2665 2.3838 1.9029 1.9029 1.0293 1.0293 1.1461 0.9958 0.9958 0.9340 0.8056 0.8056 0.5248 0.5248 0.6202 0.3321 0.2351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16814882 -Hartree energ DENC = -20346.40521176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32077483 PAW double counting = 18863.33618966 -18718.89514273 entropy T*S EENTRO = 0.04988105 eigenvalues EBANDS = -2136.68954290 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.87319743 eV energy without entropy = -382.92307848 energy(sigma->0) = -382.88982444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3319698E-02 (-0.1808137E-04) number of electron 183.9999991 magnetization augmentation part 6.1612465 magnetization Broyden mixing: rms(total) = 0.39304E-02 rms(broyden)= 0.39243E-02 rms(prec ) = 0.43275E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5006 7.4266 3.7067 2.3318 2.3318 1.3608 1.3608 1.0202 1.0202 1.1332 1.1332 1.0364 0.8341 0.8341 0.5247 0.5247 0.7422 0.6230 0.3321 0.2351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16814882 -Hartree energ DENC = -20346.72438582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31377816 PAW double counting = 18866.55959274 -18722.11792342 entropy T*S EENTRO = 0.04997558 eigenvalues EBANDS = -2136.36740879 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.87651713 eV energy without entropy = -382.92649271 energy(sigma->0) = -382.89317565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1047840E-02 (-0.3760829E-05) number of electron 183.9999991 magnetization augmentation part 6.1611799 magnetization Broyden mixing: rms(total) = 0.21486E-02 rms(broyden)= 0.21458E-02 rms(prec ) = 0.23681E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5291 7.6130 3.9340 2.4137 2.4137 1.6923 1.6923 1.0279 1.0279 1.0855 1.0855 1.0056 0.9002 0.9002 0.5247 0.5247 0.7825 0.7825 0.6086 0.3321 0.2351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16814882 -Hartree energ DENC = -20346.88135855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31224095 PAW double counting = 18866.68537046 -18722.24379676 entropy T*S EENTRO = 0.04994028 eigenvalues EBANDS = -2136.20981576 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.87756497 eV energy without entropy = -382.92750525 energy(sigma->0) = -382.89421173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.8286611E-03 (-0.4341969E-05) number of electron 183.9999991 magnetization augmentation part 6.1610622 magnetization Broyden mixing: rms(total) = 0.10601E-02 rms(broyden)= 0.10502E-02 rms(prec ) = 0.11836E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5426 7.8953 4.3966 2.4311 2.4311 1.8072 1.8072 1.0209 1.0209 1.0923 1.0923 1.0299 0.9085 0.9085 0.5247 0.5247 0.7886 0.7886 0.7379 0.6214 0.3321 0.2351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16814882 -Hartree energ DENC = -20346.96993496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31146128 PAW double counting = 18865.58199807 -18721.14079151 entropy T*S EENTRO = 0.04988981 eigenvalues EBANDS = -2136.12087074 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.87839363 eV energy without entropy = -382.92828344 energy(sigma->0) = -382.89502357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4035490E-03 (-0.1099958E-05) number of electron 183.9999991 magnetization augmentation part 6.1610180 magnetization Broyden mixing: rms(total) = 0.94896E-03 rms(broyden)= 0.94755E-03 rms(prec ) = 0.10426E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5657 8.0501 4.7793 2.5106 2.5106 1.8092 1.8092 1.2393 1.2393 1.0412 1.0412 1.1016 0.9422 0.9422 0.5247 0.5247 0.2351 0.3321 0.8511 0.8511 0.7455 0.7455 0.6192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16814882 -Hartree energ DENC = -20347.02493165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31127419 PAW double counting = 18865.70407326 -18721.26307836 entropy T*S EENTRO = 0.04989063 eigenvalues EBANDS = -2136.06587966 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.87879718 eV energy without entropy = -382.92868781 energy(sigma->0) = -382.89542739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2126614E-03 (-0.8184884E-06) number of electron 183.9999991 magnetization augmentation part 6.1610306 magnetization Broyden mixing: rms(total) = 0.45445E-03 rms(broyden)= 0.45249E-03 rms(prec ) = 0.50918E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6083 8.3697 5.2474 2.7096 2.5332 1.9527 1.9527 1.3338 1.3338 1.0282 1.0282 1.0083 1.0083 0.9438 0.9438 0.5247 0.5247 0.2351 0.3321 0.9332 0.8904 0.7694 0.7694 0.6176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16814882 -Hartree energ DENC = -20347.04969958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31111320 PAW double counting = 18865.61373317 -18721.17265121 entropy T*S EENTRO = 0.04989224 eigenvalues EBANDS = -2136.04125209 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.87900984 eV energy without entropy = -382.92890208 energy(sigma->0) = -382.89564059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1802117E-03 (-0.5757850E-06) number of electron 183.9999991 magnetization augmentation part 6.1610578 magnetization Broyden mixing: rms(total) = 0.37680E-03 rms(broyden)= 0.37498E-03 rms(prec ) = 0.41877E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6067 8.4748 5.4184 2.7045 2.7045 1.7458 1.7458 1.4480 1.4480 1.2081 1.2081 1.0390 1.0390 1.0227 1.0227 0.9108 0.9108 0.5247 0.5247 0.2351 0.3321 0.8176 0.7275 0.7275 0.6192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16814882 -Hartree energ DENC = -20347.07071857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31098493 PAW double counting = 18865.21697589 -18720.77587021 entropy T*S EENTRO = 0.04989526 eigenvalues EBANDS = -2136.02031177 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.87919005 eV energy without entropy = -382.92908531 energy(sigma->0) = -382.89582180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6356890E-04 (-0.2356853E-06) number of electron 183.9999991 magnetization augmentation part 6.1610517 magnetization Broyden mixing: rms(total) = 0.18911E-03 rms(broyden)= 0.18868E-03 rms(prec ) = 0.21839E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6456 8.6211 5.7704 3.3676 2.4784 2.0789 1.8303 1.8303 1.2916 1.2916 1.0298 1.0298 1.1100 1.1100 1.0705 0.9277 0.9277 0.5247 0.5247 0.2351 0.3321 0.8181 0.8181 0.7515 0.7515 0.6186 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16814882 -Hartree energ DENC = -20347.08098710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31102086 PAW double counting = 18864.98180714 -18720.54072788 entropy T*S EENTRO = 0.04988903 eigenvalues EBANDS = -2136.01011009 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.87925362 eV energy without entropy = -382.92914265 energy(sigma->0) = -382.89588330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.4793971E-04 (-0.1969839E-06) number of electron 183.9999991 magnetization augmentation part 6.1610503 magnetization Broyden mixing: rms(total) = 0.19862E-03 rms(broyden)= 0.19838E-03 rms(prec ) = 0.21631E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6317 8.6608 5.8938 3.3905 2.3790 2.3365 1.7799 1.7799 1.2133 1.2133 1.0353 1.0353 1.1973 1.1973 0.5247 0.5247 0.2351 0.3321 0.9810 0.9810 1.0513 0.8876 0.8876 0.8062 0.7406 0.7406 0.6188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16814882 -Hartree energ DENC = -20347.08932978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31112758 PAW double counting = 18864.94118701 -18720.50008463 entropy T*S EENTRO = 0.04989023 eigenvalues EBANDS = -2136.00194638 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.87930156 eV energy without entropy = -382.92919179 energy(sigma->0) = -382.89593163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1324873E-04 (-0.6007794E-07) number of electron 183.9999991 magnetization augmentation part 6.1610533 magnetization Broyden mixing: rms(total) = 0.10773E-03 rms(broyden)= 0.10754E-03 rms(prec ) = 0.12144E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7127 8.7256 6.2742 4.0657 2.4876 2.4876 2.1589 2.1589 1.4113 1.4113 1.3286 1.3286 1.0339 1.0339 0.2351 0.3321 0.5247 0.5247 1.0268 1.0268 0.9331 0.9331 0.9670 0.8602 0.8602 0.7473 0.7473 0.6187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16814882 -Hartree energ DENC = -20347.09263335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31107730 PAW double counting = 18865.01398014 -18720.57288279 entropy T*S EENTRO = 0.04989146 eigenvalues EBANDS = -2135.99860198 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.87931481 eV energy without entropy = -382.92920627 energy(sigma->0) = -382.89594529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.2672227E-04 (-0.1581731E-06) number of electron 183.9999991 magnetization augmentation part 6.1610682 magnetization Broyden mixing: rms(total) = 0.15214E-03 rms(broyden)= 0.15198E-03 rms(prec ) = 0.15917E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6868 8.7908 6.5383 4.1482 2.5628 2.5628 2.1316 2.1316 1.3037 1.3037 1.4231 1.4231 1.0323 1.0323 1.0549 1.0549 0.2351 0.5247 0.5247 0.3321 0.9235 0.9235 0.9164 0.8334 0.8334 0.7252 0.7252 0.6147 0.6256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16814882 -Hartree energ DENC = -20347.09980099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31108112 PAW double counting = 18865.07337620 -18720.63227954 entropy T*S EENTRO = 0.04989394 eigenvalues EBANDS = -2135.99146668 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.87934153 eV energy without entropy = -382.92923547 energy(sigma->0) = -382.89597284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2909735E-05 (-0.3340289E-07) number of electron 183.9999991 magnetization augmentation part 6.1610682 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.16814882 -Hartree energ DENC = -20347.09987857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31107439 PAW double counting = 18865.13860251 -18720.69751081 entropy T*S EENTRO = 0.04989322 eigenvalues EBANDS = -2135.99137961 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.87934444 eV energy without entropy = -382.92923766 energy(sigma->0) = -382.89597551 -------------------------------------------------------------------------------------------------------- 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 -57.5924 2 -57.4096 3 -57.9663 4 -57.6567 5 -57.6185 6 -58.0305 7 -93.0302 8 -93.5306 9 -93.1475 10 -92.8194 11 -92.7947 12 -93.2350 13 -93.5563 14 -93.1828 15 -92.7343 16 -93.0089 17 -79.3302 18 -79.6836 19 -80.4234 20 -80.2471 21 -79.5087 22 -79.8757 23 -80.4861 24 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-66.47342 -0.94937 0.59769 -2.08746 augment 11.00254 10.08313 10.20137 -0.28151 1.41077 -0.04358 Kinetic 2747.99139 2742.47939 2722.37430 -6.65649 20.79472 4.23513 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.3295642 -4.9451244 -15.0372183 -1.8531500 1.5107690 -0.0393577 in kB -1.8388660 -0.8803296 -2.6769211 -0.3298972 0.2689467 -0.0070064 external PRESSURE = -1.7987056 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 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-.107E-12 0.298E-12 0.121E-12 -.429E+02 0.567E+02 0.291E+02 0.901E-03 -.100E-02 -.514E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.15128 10.57162 4.65577 -0.083619 0.038998 -0.123880 7.71289 7.96835 3.90919 0.049552 0.153151 0.008880 3.80716 9.15036 3.16345 0.014489 -0.044386 0.005300 19.65303 12.74802 7.54561 -0.180489 -0.319541 -0.049440 16.75014 11.58625 7.54836 -0.049252 0.159436 -0.093604 18.15929 15.48015 7.54056 -0.042155 0.023541 0.003389 7.76592 9.83465 4.02004 -0.061655 -0.022114 -0.216927 4.75341 10.74689 3.43579 -0.021487 -0.028109 -0.107482 10.51449 10.82344 5.15861 -0.286490 -0.413712 -0.079119 13.19290 9.53413 5.17226 -0.003291 -0.050046 0.129174 10.94019 8.46924 7.03818 -0.073976 0.140709 -0.437395 18.46525 11.46240 6.81592 0.085602 0.104548 -0.048300 19.58176 14.47230 6.87232 -0.048784 -0.051642 -0.162375 19.36577 8.41237 6.77696 0.348840 -0.149325 -0.470081 17.45157 6.37688 5.73603 -1.073424 0.445009 -0.736061 17.25566 7.30969 8.62759 1.333963 0.122071 1.087789 8.15365 10.51630 2.55931 -0.225379 0.017312 -0.022227 8.95220 10.23297 5.08497 0.726647 0.273246 0.231746 5.49156 11.26687 2.02019 0.194000 -0.224207 0.332510 3.68717 11.96830 3.82543 0.187201 0.063567 -0.059062 18.41779 11.62587 5.16545 -0.022401 -0.007839 0.176051 19.04883 9.96443 7.18829 -0.056391 0.189877 0.048033 19.45531 14.26111 5.21026 -0.096298 -0.237872 0.269989 21.00985 15.28356 7.10861 0.214713 0.774006 0.605516 11.55657 9.54915 5.78151 -0.144966 0.167141 0.000569 10.07499 9.23954 8.30510 -0.438089 -0.052408 -0.098083 13.85148 11.13323 5.27100 -0.102026 0.017841 0.487440 18.00934 7.36358 7.03553 0.167004 0.372989 0.707431 18.38079 7.70236 9.99339 -5.505366 -3.456138 -3.179852 18.47094 5.14356 5.17902 1.952912 -0.714193 -1.062421 5.80281 9.99267 5.52745 -0.003458 0.023396 0.023084 6.38549 11.59130 5.01226 0.011735 -0.041775 0.029348 7.37532 10.89969 2.09231 0.165048 -0.062386 0.079716 7.56227 7.52049 4.90052 -0.019867 -0.063773 0.046593 8.66613 7.59171 3.50911 0.002724 -0.005706 -0.001505 6.91090 7.62709 3.24303 -0.078885 -0.061970 -0.057803 3.00690 9.26940 2.41420 0.053947 0.005829 0.039696 3.34539 8.79460 4.10000 0.010444 0.013339 -0.042946 4.48285 8.35347 2.80998 -0.050235 0.051904 0.016834 4.94262 11.71832 1.37064 -0.222172 0.177412 -0.244206 2.84079 11.72582 4.22063 -0.174350 -0.057781 0.087730 11.00443 11.21493 3.79833 -0.052033 -0.018961 0.145583 10.47951 11.99624 6.07611 -0.006757 0.015611 0.003247 13.91291 8.48441 5.97284 -0.030406 0.076360 -0.083479 13.25343 9.18981 3.72036 0.022014 0.002816 0.000746 9.99284 7.49158 6.42531 0.026083 0.009175 0.033653 12.11915 7.79496 7.61446 0.181508 -0.123423 0.114780 9.11865 9.56912 8.15052 0.251773 -0.082292 0.034924 10.56012 9.83190 8.96444 0.110370 0.195305 0.214592 14.53003 11.42516 4.57469 0.103723 0.084128 -0.032399 14.03475 11.57076 6.18518 -0.060348 -0.197155 -0.499050 19.52729 12.77299 8.64129 -0.017525 0.012333 0.009817 20.66672 12.35318 7.36234 0.063319 0.043813 -0.024370 18.77422 12.48436 4.85202 0.011435 -0.001292 -0.020688 16.76584 11.38144 8.62712 -0.028691 -0.003241 0.077437 16.07769 10.85681 7.07036 0.046273 -0.001712 0.016922 16.32146 12.59472 7.39421 0.066900 -0.148904 0.033582 18.13213 16.48725 7.09986 0.016969 0.042857 -0.008029 18.21823 15.58779 8.63375 0.001916 0.013904 0.039174 17.19975 14.99757 7.30965 -0.059305 -0.030381 -0.001787 19.69168 15.00819 4.64823 0.077148 0.227525 -0.183012 21.02462 16.00557 7.78150 -0.020405 -0.619425 -0.578741 19.72875 8.31046 5.30316 -0.121434 0.019145 0.385423 20.55217 7.99977 7.59024 -0.096922 0.025158 -0.010317 16.17316 5.73473 6.20255 0.180511 0.095767 0.029581 17.17895 7.24393 4.51204 0.127553 -0.276764 0.414048 16.17127 8.29990 8.72312 -0.254022 0.209042 0.064635 16.75840 5.92076 8.81374 -0.045928 -0.023235 0.056051 18.53092 8.59570 10.15446 1.142930 5.482957 1.136863 19.11002 7.12252 10.12470 3.329577 -2.369499 0.715035 19.24254 5.36269 4.48135 -1.242496 -0.311415 1.104526 18.77608 4.37475 5.79434 -0.178043 0.381406 -0.312792 ----------------------------------------------------------------------------------- total drift: -0.039937 0.012816 0.017284 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.8793444394 eV energy without entropy= -382.9292376630 energy(sigma->0) = -382.89597551 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.491 0.013 2.176 2 0.672 1.507 0.017 2.196 3 0.671 1.501 0.017 2.189 4 0.671 1.493 0.013 2.177 5 0.672 1.503 0.017 2.192 6 0.672 1.508 0.017 2.197 7 0.668 0.962 0.336 1.966 8 0.672 0.955 0.316 1.943 9 0.676 0.946 0.253 1.875 10 0.678 0.979 0.236 1.893 11 0.680 0.984 0.236 1.900 12 0.665 0.954 0.330 1.949 13 0.673 0.965 0.322 1.960 14 0.672 0.962 0.276 1.910 15 0.679 0.993 0.254 1.925 16 0.679 0.956 0.212 1.847 17 1.244 2.944 0.010 4.199 18 1.236 2.966 0.005 4.207 19 1.241 2.957 0.010 4.208 20 1.245 2.947 0.011 4.202 21 1.244 2.946 0.010 4.200 22 1.234 2.979 0.005 4.218 23 1.241 2.955 0.010 4.207 24 1.245 2.937 0.010 4.192 25 0.974 2.185 0.006 3.165 26 0.963 2.240 0.014 3.216 27 0.963 2.228 0.013 3.205 28 0.975 2.207 0.006 3.188 29 0.970 2.308 0.018 3.295 30 0.964 2.216 0.013 3.193 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.147 0.006 0.000 0.153 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.163 0.002 0.000 0.165 37 0.161 0.002 0.000 0.163 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.156 0.006 0.000 0.163 41 0.156 0.006 0.000 0.162 42 0.150 0.001 0.000 0.151 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.151 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.153 0.001 0.000 0.154 48 0.159 0.004 0.000 0.163 49 0.163 0.004 0.000 0.167 50 0.161 0.004 0.000 0.165 51 0.158 0.004 0.000 0.162 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.161 0.002 0.000 0.163 58 0.162 0.002 0.000 0.164 59 0.162 0.002 0.000 0.164 60 0.162 0.002 0.000 0.164 61 0.156 0.006 0.000 0.162 62 0.150 0.005 0.000 0.155 63 0.149 0.001 0.000 0.149 64 0.152 0.001 0.000 0.152 65 0.150 0.001 0.000 0.151 66 0.148 0.001 0.000 0.148 67 0.154 0.001 0.000 0.154 68 0.152 0.001 0.000 0.153 69 0.191 0.006 0.000 0.198 70 0.184 0.006 0.000 0.190 71 0.150 0.003 0.000 0.153 72 0.158 0.004 0.000 0.162 -------------------------------------------------- tot 33.13 55.79 3.01 91.93 total amount of memory used by VASP MPI-rank0 563004. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7972. 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): 669.276 User time (sec): 586.571 System time (sec): 82.705 Elapsed time (sec): 672.248 Maximum memory used (kb): 1304864. Average memory used (kb): N/A Minor page faults: 379192 Major page faults: 0 Voluntary context switches: 12971