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 05:51:18 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 1.10 8 1.86 7 1.88 2 0.257 0.399 0.261- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.655 0.637 0.503- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.559 0.579 0.505- 55 1.10 56 1.10 57 1.10 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- 17 1.65 18 1.66 2 1.87 1 1.88 8 0.158 0.537 0.229- 20 1.67 19 1.67 1 1.86 3 1.87 9 0.351 0.541 0.344- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.440 0.476 0.344- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.616 0.573 0.455- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.646 0.421 0.452- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.581 0.319 0.381- 65 1.49 66 1.49 30 1.73 28 1.75 16 0.576 0.365 0.575- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.272 0.524 0.170- 33 0.98 7 1.65 18 0.299 0.512 0.339- 9 1.65 7 1.66 19 0.183 0.563 0.134- 40 0.97 8 1.67 20 0.123 0.598 0.256- 41 0.97 8 1.67 21 0.613 0.582 0.346- 54 0.98 12 1.66 22 0.636 0.499 0.479- 14 1.64 12 1.65 23 0.648 0.713 0.347- 61 0.97 13 1.68 24 0.700 0.766 0.473- 62 0.97 13 1.67 25 0.385 0.478 0.386- 10 1.74 9 1.75 11 1.76 26 0.336 0.461 0.554- 48 1.02 49 1.02 11 1.73 27 0.462 0.556 0.350- 51 1.02 50 1.02 10 1.73 28 0.601 0.368 0.469- 14 1.74 15 1.75 16 1.76 29 0.611 0.384 0.662- 69 1.02 70 1.02 16 1.72 30 0.616 0.256 0.343- 71 1.02 72 1.02 15 1.73 31 0.194 0.500 0.368- 1 1.10 32 0.213 0.580 0.334- 1 1.10 33 0.246 0.545 0.139- 17 0.98 34 0.252 0.375 0.327- 2 1.10 35 0.289 0.379 0.235- 2 1.10 36 0.230 0.382 0.216- 2 1.10 37 0.100 0.464 0.161- 3 1.10 38 0.111 0.440 0.273- 3 1.10 39 0.149 0.418 0.188- 3 1.10 40 0.164 0.586 0.092- 19 0.97 41 0.095 0.586 0.282- 20 0.97 42 0.367 0.561 0.255- 9 1.49 43 0.349 0.600 0.405- 9 1.49 44 0.464 0.424 0.397- 10 1.50 45 0.442 0.459 0.248- 10 1.49 46 0.334 0.375 0.428- 11 1.49 47 0.405 0.390 0.508- 11 1.49 48 0.304 0.478 0.543- 26 1.02 49 0.351 0.492 0.598- 26 1.02 50 0.485 0.571 0.305- 27 1.02 51 0.467 0.578 0.410- 27 1.02 52 0.651 0.639 0.576- 4 1.10 53 0.689 0.619 0.490- 4 1.10 54 0.625 0.624 0.323- 21 0.98 55 0.559 0.570 0.577- 5 1.10 56 0.537 0.542 0.473- 5 1.10 57 0.544 0.629 0.493- 5 1.10 58 0.604 0.825 0.473- 6 1.10 59 0.607 0.780 0.576- 6 1.10 60 0.573 0.750 0.488- 6 1.10 61 0.657 0.750 0.309- 23 0.97 62 0.701 0.800 0.518- 24 0.97 63 0.657 0.416 0.355- 14 1.50 64 0.685 0.400 0.506- 14 1.49 65 0.539 0.288 0.414- 15 1.49 66 0.573 0.362 0.301- 15 1.49 67 0.539 0.414 0.583- 16 1.49 68 0.559 0.295 0.588- 16 1.49 69 0.618 0.433 0.678- 29 1.02 70 0.638 0.355 0.676- 29 1.02 71 0.640 0.268 0.299- 30 1.02 72 0.625 0.219 0.384- 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) 0.205122680 0.528884260 0.309708110 0.257017030 0.398536780 0.261313590 0.126793800 0.457460590 0.211185180 0.655180980 0.637255480 0.502675110 0.558679050 0.579405100 0.504944720 0.605119430 0.774395030 0.502816130 0.258979810 0.491697210 0.268168280 0.158350220 0.537172180 0.228894940 0.350575210 0.541087730 0.344302880 0.439624590 0.476187140 0.344451870 0.365056090 0.423906780 0.468740790 0.615671440 0.573295300 0.455316110 0.652668670 0.723878050 0.457932380 0.646025990 0.420774170 0.451562730 0.581239570 0.319315310 0.380871430 0.575912450 0.364965740 0.575372380 0.271538710 0.524231020 0.170004310 0.299195410 0.511950500 0.338813480 0.182699820 0.562764310 0.134388900 0.123096690 0.598268840 0.256355270 0.612833700 0.581732820 0.345662240 0.635618500 0.498705300 0.479247830 0.648397100 0.712979360 0.347392910 0.700204050 0.765511210 0.473170650 0.385373800 0.478226270 0.385919070 0.335655390 0.461365450 0.554067680 0.461615430 0.555877200 0.350492810 0.600747520 0.368430100 0.469320120 0.611262610 0.383976180 0.662084390 0.615787370 0.256350030 0.342889220 0.193521900 0.500251000 0.368151070 0.213072020 0.579719900 0.333688070 0.246239760 0.544934050 0.139238060 0.251816130 0.375255570 0.326927770 0.288712220 0.379385530 0.234606050 0.230250790 0.381615180 0.216487060 0.100342340 0.463841770 0.160996010 0.111177420 0.439791580 0.273335040 0.149193260 0.417624280 0.187579360 0.164199380 0.586206390 0.091500020 0.094677960 0.585785950 0.282194250 0.366986930 0.561124550 0.254620110 0.349393070 0.599800780 0.405283620 0.463616000 0.423827800 0.397031250 0.441721170 0.458777530 0.247865830 0.333634240 0.374778710 0.428189950 0.404510510 0.389511800 0.507748110 0.304080390 0.477860110 0.542702440 0.351495030 0.492158020 0.597817270 0.484671590 0.570876560 0.304931850 0.467189770 0.578393280 0.410240920 0.651106510 0.638671220 0.575747740 0.689310520 0.618794710 0.490101810 0.625492140 0.623782890 0.323474850 0.558537290 0.569816850 0.577164900 0.536922830 0.542130700 0.473066270 0.544068580 0.629146360 0.493404460 0.604375440 0.824763460 0.473212540 0.607150330 0.779989490 0.575770040 0.573037550 0.750275870 0.487654010 0.656519230 0.750325960 0.309386840 0.700636640 0.800284420 0.518099740 0.657452350 0.415661540 0.354548090 0.685234340 0.400401390 0.506368300 0.539315860 0.287732740 0.413807670 0.572928010 0.362345680 0.301318060 0.538589150 0.414091890 0.582612650 0.558950710 0.295309960 0.587763180 0.617527050 0.432693430 0.677782500 0.638252480 0.354834290 0.676297350 0.640432600 0.267569550 0.298921980 0.625293300 0.218574730 0.384105570 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) 0.20512268 0.52888426 0.30970811 0.25701703 0.39853678 0.26131359 0.12679380 0.45746059 0.21118518 0.65518098 0.63725548 0.50267511 0.55867905 0.57940510 0.50494472 0.60511943 0.77439503 0.50281613 0.25897981 0.49169721 0.26816828 0.15835022 0.53717218 0.22889494 0.35057521 0.54108773 0.34430288 0.43962459 0.47618714 0.34445187 0.36505609 0.42390678 0.46874079 0.61567144 0.57329530 0.45531611 0.65266867 0.72387805 0.45793238 0.64602599 0.42077417 0.45156273 0.58123957 0.31931531 0.38087143 0.57591245 0.36496574 0.57537238 0.27153871 0.52423102 0.17000431 0.29919541 0.51195050 0.33881348 0.18269982 0.56276431 0.13438890 0.12309669 0.59826884 0.25635527 0.61283370 0.58173282 0.34566224 0.63561850 0.49870530 0.47924783 0.64839710 0.71297936 0.34739291 0.70020405 0.76551121 0.47317065 0.38537380 0.47822627 0.38591907 0.33565539 0.46136545 0.55406768 0.46161543 0.55587720 0.35049281 0.60074752 0.36843010 0.46932012 0.61126261 0.38397618 0.66208439 0.61578737 0.25635003 0.34288922 0.19352190 0.50025100 0.36815107 0.21307202 0.57971990 0.33368807 0.24623976 0.54493405 0.13923806 0.25181613 0.37525557 0.32692777 0.28871222 0.37938553 0.23460605 0.23025079 0.38161518 0.21648706 0.10034234 0.46384177 0.16099601 0.11117742 0.43979158 0.27333504 0.14919326 0.41762428 0.18757936 0.16419938 0.58620639 0.09150002 0.09467796 0.58578595 0.28219425 0.36698693 0.56112455 0.25462011 0.34939307 0.59980078 0.40528362 0.46361600 0.42382780 0.39703125 0.44172117 0.45877753 0.24786583 0.33363424 0.37477871 0.42818995 0.40451051 0.38951180 0.50774811 0.30408039 0.47786011 0.54270244 0.35149503 0.49215802 0.59781727 0.48467159 0.57087656 0.30493185 0.46718977 0.57839328 0.41024092 0.65110651 0.63867122 0.57574774 0.68931052 0.61879471 0.49010181 0.62549214 0.62378289 0.32347485 0.55853729 0.56981685 0.57716490 0.53692283 0.54213070 0.47306627 0.54406858 0.62914636 0.49340446 0.60437544 0.82476346 0.47321254 0.60715033 0.77998949 0.57577004 0.57303755 0.75027587 0.48765401 0.65651923 0.75032596 0.30938684 0.70063664 0.80028442 0.51809974 0.65745235 0.41566154 0.35454809 0.68523434 0.40040139 0.50636830 0.53931586 0.28773274 0.41380767 0.57292801 0.36234568 0.30131806 0.53858915 0.41409189 0.58261265 0.55895071 0.29530996 0.58776318 0.61752705 0.43269343 0.67778250 0.63825248 0.35483429 0.67629735 0.64043260 0.26756955 0.29892198 0.62529330 0.21857473 0.38410557 position of ions in cartesian coordinates (Angst): 6.15368040 10.57768520 4.64562165 7.71051090 7.97073560 3.91970385 3.80381400 9.14921180 3.16777770 19.65542940 12.74510960 7.54012665 16.76037150 11.58810200 7.57417080 18.15358290 15.48790060 7.54224195 7.76939430 9.83394420 4.02252420 4.75050660 10.74344360 3.43342410 10.51725630 10.82175460 5.16454320 13.18873770 9.52374280 5.16677805 10.95168270 8.47813560 7.03111185 18.47014320 11.46590600 6.82974165 19.58006010 14.47756100 6.86898570 19.38077970 8.41548340 6.77344095 17.43718710 6.38630620 5.71307145 17.27737350 7.29931480 8.63058570 8.14616130 10.48462040 2.55006465 8.97586230 10.23901000 5.08220220 5.48099460 11.25528620 2.01583350 3.69290070 11.96537680 3.84532905 18.38501100 11.63465640 5.18493360 19.06855500 9.97410600 7.18871745 19.45191300 14.25958720 5.21089365 21.00612150 15.31022420 7.09755975 11.56121400 9.56452540 5.78878605 10.06966170 9.22730900 8.31101520 13.84846290 11.11754400 5.25739215 18.02242560 7.36860200 7.03980180 18.33787830 7.67952360 9.93126585 18.47362110 5.12700060 5.14333830 5.80565700 10.00502000 5.52226605 6.39216060 11.59439800 5.00532105 7.38719280 10.89868100 2.08857090 7.55448390 7.50511140 4.90391655 8.66136660 7.58771060 3.51909075 6.90752370 7.63230360 3.24730590 3.01027020 9.27683540 2.41494015 3.33532260 8.79583160 4.10002560 4.47579780 8.35248560 2.81369040 4.92598140 11.72412780 1.37250030 2.84033880 11.71571900 4.23291375 11.00960790 11.22249100 3.81930165 10.48179210 11.99601560 6.07925430 13.90848000 8.47655600 5.95546875 13.25163510 9.17555060 3.71798745 10.00902720 7.49557420 6.42284925 12.13531530 7.79023600 7.61622165 9.12241170 9.55720220 8.14053660 10.54485090 9.84316040 8.96725905 14.54014770 11.41753120 4.57397775 14.01569310 11.56786560 6.15361380 19.53319530 12.77342440 8.63621610 20.67931560 12.37589420 7.35152715 18.76476420 12.47565780 4.85212275 16.75611870 11.39633700 8.65747350 16.10768490 10.84261400 7.09599405 16.32205740 12.58292720 7.40106690 18.13126320 16.49526920 7.09818810 18.21450990 15.59978980 8.63655060 17.19112650 15.00551740 7.31481015 19.69557690 15.00651920 4.64080260 21.01909920 16.00568840 7.77149610 19.72357050 8.31323080 5.31822135 20.55703020 8.00802780 7.59552450 16.17947580 5.75465480 6.20711505 17.18784030 7.24691360 4.51977090 16.15767450 8.28183780 8.73918975 16.76852130 5.90619920 8.81644770 18.52581150 8.65386860 10.16673750 19.14757440 7.09668580 10.14446025 19.21297800 5.35139100 4.48382970 18.75879900 4.37149460 5.76158355 -------------------------------------------------------------------------------------------------------- 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 563013. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7981. 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 2389 Maximum index for augmentation-charges 1427 (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) : 0.1448068E+04 (-0.4419383E+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 = 13989.75011134 -Hartree energ DENC = -19508.08076875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77917083 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01009011 eigenvalues EBANDS = -1103.24069844 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.06785727 eV energy without entropy = 1448.05776716 energy(sigma->0) = 1448.06449390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223697E+04 (-0.1146854E+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 = 13989.75011134 -Hartree energ DENC = -19508.08076875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77917083 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05592589 eigenvalues EBANDS = -2326.98313365 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.37125784 eV energy without entropy = 224.31533195 energy(sigma->0) = 224.35261588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5873093E+03 (-0.5841702E+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 = 13989.75011134 -Hartree energ DENC = -19508.08076875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77917083 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03503367 eigenvalues EBANDS = -2914.27158684 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.93808756 eV energy without entropy = -362.97312124 energy(sigma->0) = -362.94976545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7053648E+02 (-0.7030287E+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 = 13989.75011134 -Hartree energ DENC = -19508.08076875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77917083 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03943544 eigenvalues EBANDS = -2984.81246903 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.47456798 eV energy without entropy = -433.51400342 energy(sigma->0) = -433.48771313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1583375E+01 (-0.1580782E+01) number of electron 184.0000040 magnetization augmentation part 8.2865370 magnetization Broyden mixing: rms(total) = 0.42618E+01 rms(broyden)= 0.42594E+01 rms(prec ) = 0.44220E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13989.75011134 -Hartree energ DENC = -19508.08076875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77917083 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03966878 eigenvalues EBANDS = -2986.39607724 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.05794286 eV energy without entropy = -435.09761164 energy(sigma->0) = -435.07116579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4597312E+02 (-0.1480716E+02) number of electron 184.0000037 magnetization augmentation part 6.3919240 magnetization Broyden mixing: rms(total) = 0.20787E+01 rms(broyden)= 0.20779E+01 rms(prec ) = 0.21170E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1511 1.1511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13989.75011134 -Hartree energ DENC = -19936.89588193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.09079144 PAW double counting = 10124.86188311 -9979.37189153 entropy T*S EENTRO = 0.04986192 eigenvalues EBANDS = -2531.81140584 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.08482590 eV energy without entropy = -389.13468781 energy(sigma->0) = -389.10144654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3476026E+01 (-0.1312878E+01) number of electron 184.0000038 magnetization augmentation part 6.1009794 magnetization Broyden mixing: rms(total) = 0.10401E+01 rms(broyden)= 0.10399E+01 rms(prec ) = 0.10653E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2902 1.2902 1.2902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13989.75011134 -Hartree energ DENC = -20079.61471075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.30420530 PAW double counting = 15018.86631854 -14874.09855207 entropy T*S EENTRO = 0.03967205 eigenvalues EBANDS = -2393.09754958 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.60879958 eV energy without entropy = -385.64847163 energy(sigma->0) = -385.62202359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1464427E+01 (-0.2189507E+00) number of electron 184.0000039 magnetization augmentation part 6.1950601 magnetization Broyden mixing: rms(total) = 0.42756E+00 rms(broyden)= 0.42751E+00 rms(prec ) = 0.44659E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4689 2.2624 1.0721 1.0721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13989.75011134 -Hartree energ DENC = -20153.01681521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.31313617 PAW double counting = 17250.68212164 -17106.12574749 entropy T*S EENTRO = 0.04233495 eigenvalues EBANDS = -2322.03121925 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.14437226 eV energy without entropy = -384.18670721 energy(sigma->0) = -384.15848391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5779667E+00 (-0.6247011E-01) number of electron 184.0000038 magnetization augmentation part 6.1710194 magnetization Broyden mixing: rms(total) = 0.10245E+00 rms(broyden)= 0.10233E+00 rms(prec ) = 0.12264E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3377 2.3162 1.0177 1.0177 0.9990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13989.75011134 -Hartree energ DENC = -20235.33434971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.44080794 PAW double counting = 18912.62519780 -18768.36916350 entropy T*S EENTRO = 0.05189003 eigenvalues EBANDS = -2242.97260503 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.56640553 eV energy without entropy = -383.61829556 energy(sigma->0) = -383.58370221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4834554E-01 (-0.2158547E-01) number of electron 184.0000038 magnetization augmentation part 6.1561119 magnetization Broyden mixing: rms(total) = 0.11285E+00 rms(broyden)= 0.11265E+00 rms(prec ) = 0.13130E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1915 2.2759 1.2567 0.9962 0.9962 0.4323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13989.75011134 -Hartree energ DENC = -20255.51705859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.03759536 PAW double counting = 19011.05098781 -18866.77356441 entropy T*S EENTRO = 0.05469752 eigenvalues EBANDS = -2223.36253461 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51805999 eV energy without entropy = -383.57275751 energy(sigma->0) = -383.53629249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1890553E-01 (-0.2977320E-01) number of electron 184.0000038 magnetization augmentation part 6.1567654 magnetization Broyden mixing: rms(total) = 0.82987E-01 rms(broyden)= 0.82670E-01 rms(prec ) = 0.99179E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1672 2.1967 1.5792 1.0783 1.0783 0.7834 0.2873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13989.75011134 -Hartree energ DENC = -20263.58402932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.15270175 PAW double counting = 18993.33921488 -18849.02595359 entropy T*S EENTRO = 0.05307901 eigenvalues EBANDS = -2215.42598411 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49915445 eV energy without entropy = -383.55223346 energy(sigma->0) = -383.51684746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2010767E-01 (-0.9198376E-02) number of electron 184.0000038 magnetization augmentation part 6.1556956 magnetization Broyden mixing: rms(total) = 0.77669E-01 rms(broyden)= 0.77504E-01 rms(prec ) = 0.91302E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0935 2.1221 1.8058 1.1170 1.1170 0.8464 0.3229 0.3229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13989.75011134 -Hartree energ DENC = -20277.43515508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.38211002 PAW double counting = 18983.47083909 -18839.10542946 entropy T*S EENTRO = 0.05172859 eigenvalues EBANDS = -2201.83495687 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47904679 eV energy without entropy = -383.53077538 energy(sigma->0) = -383.49628965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1502753E-01 (-0.7961783E-03) number of electron 184.0000038 magnetization augmentation part 6.1560421 magnetization Broyden mixing: rms(total) = 0.38828E-01 rms(broyden)= 0.38686E-01 rms(prec ) = 0.52983E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2174 2.5818 2.5818 1.0939 1.0939 0.8702 0.8702 0.3507 0.2965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13989.75011134 -Hartree energ DENC = -20285.18607384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.51469292 PAW double counting = 18982.01165707 -18837.62577485 entropy T*S EENTRO = 0.05074869 eigenvalues EBANDS = -2194.22108618 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46401926 eV energy without entropy = -383.51476795 energy(sigma->0) = -383.48093549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1349607E-01 (-0.2151783E-02) number of electron 184.0000038 magnetization augmentation part 6.1526298 magnetization Broyden mixing: rms(total) = 0.24281E-01 rms(broyden)= 0.24171E-01 rms(prec ) = 0.33526E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1918 2.6803 2.6803 1.0204 1.0204 0.9936 0.9936 0.6785 0.3706 0.2885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13989.75011134 -Hartree energ DENC = -20309.05997943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.91246503 PAW double counting = 18967.30381135 -18822.86288245 entropy T*S EENTRO = 0.04881054 eigenvalues EBANDS = -2170.78456518 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45052319 eV energy without entropy = -383.49933373 energy(sigma->0) = -383.46679337 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3955826E-02 (-0.1291796E-02) number of electron 184.0000038 magnetization augmentation part 6.1491911 magnetization Broyden mixing: rms(total) = 0.22932E-01 rms(broyden)= 0.22869E-01 rms(prec ) = 0.30271E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1641 3.0305 2.5258 1.1266 1.1266 1.0322 0.8343 0.8343 0.4220 0.4220 0.2869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13989.75011134 -Hartree energ DENC = -20316.75261522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01620878 PAW double counting = 18958.66763800 -18814.22386109 entropy T*S EENTRO = 0.05023859 eigenvalues EBANDS = -2163.20390502 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45447902 eV energy without entropy = -383.50471761 energy(sigma->0) = -383.47122521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.4602653E-02 (-0.6361206E-03) number of electron 184.0000038 magnetization augmentation part 6.1492584 magnetization Broyden mixing: rms(total) = 0.20056E-01 rms(broyden)= 0.19976E-01 rms(prec ) = 0.25967E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1963 3.4244 2.4935 1.2433 1.2433 1.0142 1.0142 0.8515 0.8515 0.2846 0.3692 0.3692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13989.75011134 -Hartree energ DENC = -20322.40222706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06701372 PAW double counting = 18948.00755673 -18803.55564040 entropy T*S EENTRO = 0.04886903 eigenvalues EBANDS = -2157.61647063 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45908167 eV energy without entropy = -383.50795070 energy(sigma->0) = -383.47537135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1004198E-01 (-0.4820866E-03) number of electron 184.0000038 magnetization augmentation part 6.1491851 magnetization Broyden mixing: rms(total) = 0.12441E-01 rms(broyden)= 0.12397E-01 rms(prec ) = 0.16193E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3429 4.4826 2.5437 2.3116 1.0823 1.0823 0.9989 0.9989 0.7989 0.7989 0.2845 0.3660 0.3660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13989.75011134 -Hartree energ DENC = -20331.75733548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14057557 PAW double counting = 18928.33804567 -18783.87760005 entropy T*S EENTRO = 0.05021396 eigenvalues EBANDS = -2148.35484025 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46912365 eV energy without entropy = -383.51933761 energy(sigma->0) = -383.48586164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1206534E-01 (-0.4745406E-03) number of electron 184.0000038 magnetization augmentation part 6.1486383 magnetization Broyden mixing: rms(total) = 0.89089E-02 rms(broyden)= 0.88902E-02 rms(prec ) = 0.10651E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3331 4.8110 2.5468 2.3673 1.1555 1.0493 1.0493 0.8575 0.8575 0.8438 0.7712 0.2846 0.3681 0.3681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13989.75011134 -Hartree energ DENC = -20340.99263525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19897166 PAW double counting = 18914.80509422 -18770.34338433 entropy T*S EENTRO = 0.05005176 eigenvalues EBANDS = -2139.19110399 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48118899 eV energy without entropy = -383.53124075 energy(sigma->0) = -383.49787291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6575530E-02 (-0.1808036E-03) number of electron 184.0000038 magnetization augmentation part 6.1491051 magnetization Broyden mixing: rms(total) = 0.73119E-02 rms(broyden)= 0.72979E-02 rms(prec ) = 0.84212E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3390 5.1046 2.4976 2.4976 1.0531 1.0531 1.1193 1.0964 1.0964 0.8095 0.6995 0.6995 0.2846 0.3676 0.3676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13989.75011134 -Hartree energ DENC = -20342.81325050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19923349 PAW double counting = 18916.25004568 -18771.78847126 entropy T*S EENTRO = 0.04959168 eigenvalues EBANDS = -2137.37673054 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48776452 eV energy without entropy = -383.53735620 energy(sigma->0) = -383.50429508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5531159E-02 (-0.3289795E-04) number of electron 184.0000038 magnetization augmentation part 6.1483168 magnetization Broyden mixing: rms(total) = 0.52842E-02 rms(broyden)= 0.52823E-02 rms(prec ) = 0.62246E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4180 5.9455 2.6859 2.4822 1.6419 1.2210 1.2210 0.9584 0.9584 0.7798 0.7798 0.7879 0.7879 0.2846 0.3679 0.3679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13989.75011134 -Hartree energ DENC = -20344.08629751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20206224 PAW double counting = 18923.78597523 -18779.32555206 entropy T*S EENTRO = 0.04968407 eigenvalues EBANDS = -2136.11098458 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49329568 eV energy without entropy = -383.54297975 energy(sigma->0) = -383.50985703 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6439879E-02 (-0.3424515E-04) number of electron 184.0000038 magnetization augmentation part 6.1482937 magnetization Broyden mixing: rms(total) = 0.28884E-02 rms(broyden)= 0.28832E-02 rms(prec ) = 0.35166E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4935 6.8456 3.0847 2.3511 1.9542 1.1199 1.1199 1.1461 1.0457 0.9349 0.9349 0.8390 0.7499 0.7499 0.2846 0.3679 0.3679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13989.75011134 -Hartree energ DENC = -20345.49384597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19343300 PAW double counting = 18927.50340803 -18783.04139099 entropy T*S EENTRO = 0.04965111 eigenvalues EBANDS = -2134.70280766 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49973556 eV energy without entropy = -383.54938667 energy(sigma->0) = -383.51628593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4060382E-02 (-0.2584591E-04) number of electron 184.0000038 magnetization augmentation part 6.1485562 magnetization Broyden mixing: rms(total) = 0.19420E-02 rms(broyden)= 0.19402E-02 rms(prec ) = 0.23941E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4910 7.0282 3.2217 2.3738 1.8593 1.2637 1.2637 1.1285 1.1285 0.9043 0.9043 0.8452 0.8452 0.7800 0.7800 0.2846 0.3679 0.3679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13989.75011134 -Hartree energ DENC = -20346.11024099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18590482 PAW double counting = 18928.84360224 -18784.38031010 entropy T*S EENTRO = 0.04974668 eigenvalues EBANDS = -2134.08431553 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50379594 eV energy without entropy = -383.55354263 energy(sigma->0) = -383.52037817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2088601E-02 (-0.6914231E-05) number of electron 184.0000038 magnetization augmentation part 6.1484254 magnetization Broyden mixing: rms(total) = 0.11381E-02 rms(broyden)= 0.11342E-02 rms(prec ) = 0.14874E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5772 7.5119 3.7914 2.4229 2.4229 1.3793 1.3793 1.2395 1.2395 0.9413 0.9413 0.7622 0.7622 0.9068 0.8338 0.8338 0.2846 0.3679 0.3679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13989.75011134 -Hartree energ DENC = -20346.25423611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18284453 PAW double counting = 18930.94444173 -18786.48143258 entropy T*S EENTRO = 0.04963434 eigenvalues EBANDS = -2133.93895339 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50588454 eV energy without entropy = -383.55551889 energy(sigma->0) = -383.52242932 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.2236166E-02 (-0.1396812E-04) number of electron 184.0000038 magnetization augmentation part 6.1483417 magnetization Broyden mixing: rms(total) = 0.16097E-02 rms(broyden)= 0.16071E-02 rms(prec ) = 0.18265E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6238 7.8184 4.5599 2.5136 2.5136 1.5131 1.5131 1.2061 0.9622 0.9622 1.0679 1.0679 0.8725 0.8578 0.8578 0.7728 0.7728 0.2846 0.3679 0.3679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13989.75011134 -Hartree energ DENC = -20346.37383029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17702910 PAW double counting = 18932.51236172 -18788.04906174 entropy T*S EENTRO = 0.04961826 eigenvalues EBANDS = -2133.81605469 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50812071 eV energy without entropy = -383.55773896 energy(sigma->0) = -383.52466013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.6563058E-03 (-0.2653753E-05) number of electron 184.0000038 magnetization augmentation part 6.1482939 magnetization Broyden mixing: rms(total) = 0.77710E-03 rms(broyden)= 0.77592E-03 rms(prec ) = 0.88526E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6124 7.9393 4.6381 2.5736 2.5736 1.5898 1.5898 1.0309 1.0309 1.1112 1.1112 1.0397 0.9369 0.9369 0.7630 0.7630 0.7995 0.7995 0.2846 0.3679 0.3679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13989.75011134 -Hartree energ DENC = -20346.45668472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17666050 PAW double counting = 18932.15670296 -18787.69359325 entropy T*S EENTRO = 0.04965178 eigenvalues EBANDS = -2133.73333122 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50877701 eV energy without entropy = -383.55842879 energy(sigma->0) = -383.52532761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2400075E-03 (-0.7443734E-06) number of electron 184.0000038 magnetization augmentation part 6.1483180 magnetization Broyden mixing: rms(total) = 0.53948E-03 rms(broyden)= 0.53921E-03 rms(prec ) = 0.63451E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6307 8.0051 4.9231 2.6450 2.6450 1.7261 1.4520 1.4520 1.2317 1.2317 0.9618 0.9618 0.9752 0.9752 0.7681 0.7681 0.8287 0.8368 0.8368 0.2846 0.3679 0.3679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13989.75011134 -Hartree energ DENC = -20346.48943761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17634623 PAW double counting = 18930.90304778 -18786.43984868 entropy T*S EENTRO = 0.04965502 eigenvalues EBANDS = -2133.70059669 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50901702 eV energy without entropy = -383.55867204 energy(sigma->0) = -383.52556869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2186934E-03 (-0.6463740E-06) number of electron 184.0000038 magnetization augmentation part 6.1483422 magnetization Broyden mixing: rms(total) = 0.33159E-03 rms(broyden)= 0.32993E-03 rms(prec ) = 0.38650E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6683 8.3200 5.2718 2.8205 2.6796 1.9347 1.6852 1.6852 1.0210 1.0210 1.1318 1.1318 0.9282 0.9282 0.9719 0.9719 0.7663 0.7663 0.8230 0.8230 0.2846 0.3679 0.3679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13989.75011134 -Hartree energ DENC = -20346.52472510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17650391 PAW double counting = 18930.17343471 -18785.71025084 entropy T*S EENTRO = 0.04968264 eigenvalues EBANDS = -2133.66569797 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50923571 eV energy without entropy = -383.55891835 energy(sigma->0) = -383.52579659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1422627E-03 (-0.4126697E-06) number of electron 184.0000038 magnetization augmentation part 6.1483485 magnetization Broyden mixing: rms(total) = 0.33051E-03 rms(broyden)= 0.33016E-03 rms(prec ) = 0.36918E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6980 8.5164 5.6265 3.0443 2.3698 2.2542 2.2542 1.3092 1.3092 1.2406 0.9737 0.9737 1.0762 1.0762 1.0477 0.7672 0.7672 0.8611 0.8611 0.8525 0.8525 0.2846 0.3679 0.3679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13989.75011134 -Hartree energ DENC = -20346.56022094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17679867 PAW double counting = 18930.00815840 -18785.54504457 entropy T*S EENTRO = 0.04968674 eigenvalues EBANDS = -2133.63057321 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50937798 eV energy without entropy = -383.55906472 energy(sigma->0) = -383.52594022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.6964405E-04 (-0.3076209E-06) number of electron 184.0000038 magnetization augmentation part 6.1483282 magnetization Broyden mixing: rms(total) = 0.19810E-03 rms(broyden)= 0.19794E-03 rms(prec ) = 0.22374E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7046 8.6277 5.8127 3.3591 2.3750 2.3750 1.7657 1.4894 1.4894 1.4038 0.9886 0.9886 1.1165 1.0683 1.0683 0.9665 0.9665 0.7655 0.7655 0.8471 0.8252 0.8252 0.2846 0.3679 0.3679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13989.75011134 -Hartree energ DENC = -20346.57797531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17714045 PAW double counting = 18930.36404274 -18785.90107965 entropy T*S EENTRO = 0.04967920 eigenvalues EBANDS = -2133.61307199 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50944762 eV energy without entropy = -383.55912682 energy(sigma->0) = -383.52600736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.3280873E-04 (-0.1482372E-06) number of electron 184.0000038 magnetization augmentation part 6.1483207 magnetization Broyden mixing: rms(total) = 0.14878E-03 rms(broyden)= 0.14864E-03 rms(prec ) = 0.16482E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7075 8.6956 5.9482 3.4130 2.4001 2.4001 1.7601 1.7601 1.3775 1.3775 1.3792 1.1846 1.1846 0.9721 0.9721 0.2846 0.3679 0.3679 0.7662 0.7662 0.9706 0.9706 0.8471 0.8471 0.8776 0.7958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13989.75011134 -Hartree energ DENC = -20346.58101948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17708305 PAW double counting = 18930.31520086 -18785.85222392 entropy T*S EENTRO = 0.04967940 eigenvalues EBANDS = -2133.61001728 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50948043 eV energy without entropy = -383.55915983 energy(sigma->0) = -383.52604023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1950527E-04 (-0.7449172E-07) number of electron 184.0000038 magnetization augmentation part 6.1483212 magnetization Broyden mixing: rms(total) = 0.75273E-04 rms(broyden)= 0.75115E-04 rms(prec ) = 0.86272E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7611 8.7333 6.5060 4.1654 2.7403 2.5151 1.7238 1.7238 1.8238 1.3810 1.3810 0.9742 0.9742 0.7663 0.7663 0.9504 0.9504 1.0813 1.0813 1.0013 1.0013 0.8424 0.8424 0.8428 0.3679 0.3679 0.2846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13989.75011134 -Hartree energ DENC = -20346.57945585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17693180 PAW double counting = 18930.40684397 -18785.94382744 entropy T*S EENTRO = 0.04967710 eigenvalues EBANDS = -2133.61148644 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50949994 eV energy without entropy = -383.55917703 energy(sigma->0) = -383.52605897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1602967E-04 (-0.6924133E-07) number of electron 184.0000038 magnetization augmentation part 6.1483210 magnetization Broyden mixing: rms(total) = 0.58491E-04 rms(broyden)= 0.58391E-04 rms(prec ) = 0.64221E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7465 8.7993 6.6266 4.2558 2.6724 2.4958 1.7797 1.7797 1.5524 1.5524 1.4619 0.2846 0.3679 0.3679 0.9826 0.9826 1.1803 1.1803 0.7663 0.7663 1.0070 1.0070 0.9955 0.9955 0.8396 0.8396 0.8084 0.8084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13989.75011134 -Hartree energ DENC = -20346.58416950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17693348 PAW double counting = 18930.39321636 -18785.93018694 entropy T*S EENTRO = 0.04967444 eigenvalues EBANDS = -2133.60680074 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50951596 eV energy without entropy = -383.55919041 energy(sigma->0) = -383.52607411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3136523E-05 (-0.2087852E-07) number of electron 184.0000038 magnetization augmentation part 6.1483210 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13989.75011134 -Hartree energ DENC = -20346.58457300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17688881 PAW double counting = 18930.32413996 -18785.86109238 entropy T*S EENTRO = 0.04967549 eigenvalues EBANDS = -2133.60637492 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50951910 eV energy without entropy = -383.55919460 energy(sigma->0) = -383.52607760 -------------------------------------------------------------------------------------------------------- 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 -57.5956 2 -57.4209 3 -57.9738 4 -57.6495 5 -57.5700 6 -58.0242 7 -93.0767 8 -93.5277 9 -93.0524 10 -92.7899 11 -92.7766 12 -93.1793 13 -93.5769 14 -93.1403 15 -92.8089 16 -92.8063 17 -79.3766 18 -79.7142 19 -80.4337 20 -80.2547 21 -79.4994 22 -79.8239 23 -80.4909 24 -80.2969 25 -71.9816 26 -72.2270 27 -72.2618 28 -71.9458 29 -72.1804 30 -72.3184 31 -41.7161 32 -41.6232 33 -43.4273 34 -41.2192 35 -41.1742 36 -41.2798 37 -41.7689 38 -41.8026 39 -41.7377 40 -44.7559 41 -44.6953 42 -39.7677 43 -39.7564 44 -39.7052 45 -39.7874 46 -39.7096 47 -39.8156 48 -42.9226 49 -42.9360 50 -42.9219 51 -42.9789 52 -41.7724 53 -41.6821 54 -43.5312 55 -41.3809 56 -41.3222 57 -41.4617 58 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-5.9016 2.00001 89 -5.4037 2.05859 90 -5.3918 2.04738 91 -5.3577 1.98821 92 -5.3306 1.90581 93 -0.8316 -0.00000 94 -0.7694 -0.00000 95 -0.3749 -0.00000 96 -0.3350 -0.00000 97 -0.2037 -0.00000 98 -0.1072 -0.00000 99 -0.0595 -0.00000 100 -0.0390 -0.00000 101 0.1434 0.00000 102 0.2420 0.00000 103 0.2867 0.00000 104 0.3343 0.00000 105 0.3773 0.00000 106 0.4077 0.00000 107 0.5143 0.00000 108 0.5239 0.00000 109 0.5466 0.00000 110 0.6035 0.00000 111 0.6372 0.00000 112 0.6623 0.00000 113 0.6760 0.00000 114 0.6990 0.00000 115 0.7512 0.00000 116 0.7679 0.00000 117 0.8026 0.00000 118 0.8163 0.00000 119 0.8317 0.00000 120 0.8470 0.00000 121 0.9082 0.00000 122 0.9221 0.00000 123 0.9232 0.00000 124 1.0421 0.00000 125 1.0512 0.00000 126 1.0822 0.00000 127 1.0973 0.00000 128 1.1124 0.00000 129 1.1491 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 13.538 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.538 18.001 0.002 0.004 -0.001 -0.005 -0.014 0.004 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 -4.311 0.005 -0.002 8.436 -0.004 -0.005 8.447 -0.003 0.005 -18.665 0.005 -0.010 -0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.656 0.003 0.003 0.004 0.005 -0.002 8.436 -0.010 0.003 -18.643 total augmentation occupancy for first ion, spin component: 1 7.254 -3.074 0.099 0.202 -0.034 0.015 0.031 -0.006 -3.074 1.330 -0.075 -0.159 0.033 -0.008 -0.017 0.003 0.099 -0.075 1.591 -0.000 -0.004 0.137 -0.003 0.006 0.202 -0.159 -0.000 1.587 0.001 -0.003 0.131 -0.002 -0.034 0.033 -0.004 0.001 1.600 0.006 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001 0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.003 0.006 -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 5038.03321 3709.56508 5242.13902 608.01231 -449.08566 1362.80148 Hartree 7030.89839 5838.49954 7477.18809 509.36385 -377.84835 1319.54203 E(xc) -723.84039 -724.06475 -723.87900 0.28566 -0.30174 -0.09899 Local -14060.96192-11536.94460-14686.32161 -1109.32855 805.32916 -2684.49490 n-local -65.32890 -62.90685 -64.64130 -0.17116 -0.12161 -1.46935 augment 10.98155 10.20926 10.07174 -0.35461 1.45872 -0.03044 Kinetic 2746.37602 2741.80278 2721.59650 -7.54752 20.57993 3.73916 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.0792994 -11.0768035 -11.0838093 0.2599803 0.0104486 -0.0110187 in kB -1.9723336 -1.9718893 -1.9731365 0.0462816 0.0018601 -0.0019615 external PRESSURE = -1.9724531 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 ----------------------------------------------------------------------------------------------- 0.944E+02 -.316E+02 -.106E+03 -.933E+02 0.303E+02 0.103E+03 -.109E+01 0.133E+01 0.330E+01 0.284E-05 -.162E-04 0.700E-04 0.537E+02 0.182E+03 0.268E+02 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-.146E-04 -.269E+02 -.577E+02 -.554E+02 0.282E+02 0.644E+02 0.571E+02 -.125E+01 -.680E+01 -.172E+01 -.183E-04 -.932E-04 -.373E-04 -.748E+02 0.568E+02 -.455E+02 0.803E+02 -.608E+02 0.470E+02 -.559E+01 0.410E+01 -.157E+01 -.779E-04 0.598E-04 -.469E-04 -.700E+02 0.112E+02 0.646E+02 0.752E+02 -.964E+01 -.694E+02 -.519E+01 -.157E+01 0.478E+01 0.338E-04 0.398E-04 -.523E-05 -.345E+02 0.830E+02 -.331E+02 0.365E+02 -.884E+02 0.374E+02 -.194E+01 0.540E+01 -.432E+01 0.106E-04 0.757E-05 0.412E-04 ----------------------------------------------------------------------------------------------- 0.388E+02 -.596E+02 -.330E+02 0.426E-12 0.327E-12 0.853E-13 -.389E+02 0.596E+02 0.330E+02 0.639E-03 -.877E-03 0.591E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.15368 10.57769 4.64562 0.015794 -0.014589 -0.000289 7.71051 7.97074 3.91970 -0.009185 -0.019535 0.004361 3.80381 9.14921 3.16778 -0.001817 0.006524 0.000718 19.65543 12.74511 7.54013 0.016332 0.004069 0.008000 16.76037 11.58810 7.57417 0.013038 -0.013407 -0.004351 18.15358 15.48790 7.54224 -0.001058 -0.004899 -0.010478 7.76939 9.83394 4.02252 0.064407 -0.011718 -0.004342 4.75051 10.74344 3.43342 0.003317 -0.010336 0.005097 10.51726 10.82175 5.16454 0.009193 -0.051700 -0.007737 13.18874 9.52374 5.16678 0.013751 0.029193 0.037553 10.95168 8.47814 7.03111 -0.032324 -0.005635 -0.040411 18.47014 11.46591 6.82974 -0.008157 0.050586 -0.022095 19.58006 14.47756 6.86899 -0.017314 0.018708 -0.031534 19.38078 8.41548 6.77344 0.044812 -0.023263 -0.062724 17.43719 6.38631 5.71307 -0.097469 0.029781 -0.095653 17.27737 7.29931 8.63059 0.025778 -0.054528 0.118822 8.14616 10.48462 2.55006 0.013368 0.004490 -0.005957 8.97586 10.23901 5.08220 -0.078348 -0.005794 -0.022594 5.48099 11.25529 2.01583 -0.006173 0.024168 -0.013562 3.69290 11.96538 3.84533 -0.012887 0.005009 0.001141 18.38501 11.63466 5.18493 0.004575 0.005746 0.020227 19.06855 9.97411 7.18872 -0.009459 -0.016195 0.014401 19.45191 14.25959 5.21089 -0.001898 0.019878 0.012986 21.00612 15.31022 7.09756 0.013046 -0.019296 -0.018460 11.56121 9.56453 5.78879 -0.027534 -0.015568 0.021027 10.06966 9.22731 8.31102 0.022616 0.014250 0.004657 13.84846 11.11754 5.25739 0.027172 0.014292 -0.025993 18.02243 7.36860 7.03980 0.013915 0.030159 0.013478 18.33788 7.67952 9.93127 0.120059 0.065147 0.077384 18.47362 5.12700 5.14334 -0.043737 0.008298 0.041341 5.80566 10.00502 5.52227 -0.002673 0.011372 0.017924 6.39216 11.59440 5.00532 -0.012291 0.004675 0.005720 7.38719 10.89868 2.08857 -0.007237 -0.012881 0.009196 7.55448 7.50511 4.90392 -0.010439 0.007494 0.019019 8.66137 7.58771 3.51909 0.003955 0.008253 -0.009705 6.90752 7.63230 3.24731 -0.003422 -0.004716 -0.005854 3.01027 9.27684 2.41494 0.005632 -0.006660 0.008873 3.33532 8.79583 4.10003 -0.002191 -0.001853 -0.008185 4.47580 8.35249 2.81369 -0.010325 0.004084 0.003535 4.92598 11.72413 1.37250 0.001590 -0.003787 0.003339 2.84034 11.71572 4.23291 0.004687 0.000959 -0.002544 11.00961 11.22249 3.81930 0.016926 0.014864 -0.032099 10.48179 11.99602 6.07925 -0.005715 0.035622 0.034213 13.90848 8.47656 5.95547 0.011374 -0.016906 0.004003 13.25164 9.17555 3.71799 -0.010152 -0.012881 -0.039623 10.00903 7.49557 6.42285 0.004495 -0.003613 -0.001039 12.13532 7.79024 7.61622 0.008272 0.007894 0.011756 9.12241 9.55720 8.14054 -0.015714 -0.009960 -0.014063 10.54485 9.84316 8.96726 0.006687 0.001529 0.008575 14.54015 11.41753 4.57398 0.004951 -0.012615 -0.026571 14.01569 11.56787 6.15361 -0.014252 -0.000286 0.032784 19.53320 12.77342 8.63622 0.006935 0.007607 0.016021 20.67932 12.37589 7.35153 0.000896 -0.006387 -0.004166 18.76476 12.47566 4.85212 -0.015302 -0.016609 0.018431 16.75612 11.39634 8.65747 0.022310 -0.002276 -0.001019 16.10768 10.84261 7.09599 -0.026398 -0.015403 0.009145 16.32206 12.58293 7.40107 -0.002155 0.009965 -0.002903 18.13126 16.49527 7.09819 0.002408 -0.000177 0.008422 18.21451 15.59979 8.63655 0.006767 0.003052 -0.012871 17.19113 15.00552 7.31481 -0.004692 -0.002517 0.001831 19.69558 15.00652 4.64080 -0.003366 -0.014829 0.013399 21.01910 16.00569 7.77150 0.000313 0.024888 0.022461 19.72357 8.31323 5.31822 0.000010 0.004786 0.051919 20.55703 8.00803 7.59552 -0.007520 0.000604 -0.007475 16.17948 5.75465 6.20712 0.009468 -0.002779 0.002201 17.18784 7.24691 4.51977 0.016534 -0.018204 0.028775 16.15767 8.28184 8.73919 0.003406 -0.007237 -0.029451 16.76852 5.90620 8.81645 0.016858 0.041388 -0.026596 18.52581 8.65387 10.16674 -0.025607 -0.134602 -0.034464 19.14757 7.09669 10.14446 -0.112670 0.081499 -0.043902 19.21298 5.35139 4.48383 0.052892 0.003899 -0.049048 18.75880 4.37149 5.76158 0.010941 -0.031092 0.005026 ----------------------------------------------------------------------------------- total drift: -0.022143 -0.020298 0.024224 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5095191013 eV energy without entropy= -383.5591945950 energy(sigma->0) = -383.52607760 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.672 1.492 0.013 2.177 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.192 4 0.672 1.493 0.013 2.178 5 0.672 1.505 0.017 2.195 6 0.671 1.504 0.017 2.192 7 0.667 0.959 0.333 1.958 8 0.672 0.958 0.318 1.948 9 0.678 0.963 0.267 1.907 10 0.679 0.985 0.239 1.903 11 0.679 0.981 0.234 1.895 12 0.666 0.960 0.335 1.962 13 0.672 0.959 0.317 1.948 14 0.673 0.965 0.275 1.913 15 0.679 0.982 0.237 1.898 16 0.679 0.979 0.237 1.895 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 2.948 0.010 4.202 22 1.234 2.978 0.005 4.217 23 1.242 2.952 0.010 4.203 24 1.245 2.944 0.010 4.200 25 0.974 2.194 0.006 3.174 26 0.964 2.233 0.014 3.211 27 0.964 2.235 0.014 3.213 28 0.975 2.197 0.006 3.178 29 0.960 2.238 0.014 3.212 30 0.965 2.233 0.014 3.212 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 0.155 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 0.152 0.001 0.000 0.152 43 0.153 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.152 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 0.154 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 0.163 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 0.151 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 0.152 69 0.160 0.004 0.000 0.164 70 0.160 0.004 0.000 0.164 71 0.161 0.004 0.000 0.166 72 0.161 0.004 0.000 0.166 -------------------------------------------------- tot 33.10 55.77 3.03 91.91 total amount of memory used by VASP MPI-rank0 563013. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7981. 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): 704.087 User time (sec): 635.188 System time (sec): 68.899 Elapsed time (sec): 705.853 Maximum memory used (kb): 1304632. Average memory used (kb): N/A Minor page faults: 389213 Major page faults: 0 Voluntary context switches: 12659