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 02:35:59 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.203 0.529 0.306- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.254 0.399 0.257- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.561 0.579 0.508- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.608 0.774 0.507- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.256 0.492 0.264- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.618 0.573 0.459- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.655 0.723 0.462- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.584 0.319 0.385- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.578 0.365 0.580- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.269 0.525 0.166- 33 0.98 7 1.65 18 0.296 0.512 0.335- 9 1.65 7 1.65 19 0.180 0.563 0.130- 40 0.97 8 1.68 20 0.120 0.599 0.252- 41 0.97 8 1.67 21 0.616 0.581 0.349- 54 0.98 12 1.65 22 0.638 0.498 0.483- 14 1.64 12 1.65 23 0.651 0.712 0.352- 61 0.97 13 1.68 24 0.703 0.765 0.478- 62 0.97 13 1.67 25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76 26 0.333 0.462 0.550- 48 1.02 49 1.02 11 1.73 27 0.459 0.557 0.347- 50 1.02 51 1.02 10 1.73 28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76 29 0.614 0.383 0.667- 69 1.02 70 1.02 16 1.72 30 0.619 0.256 0.348- 71 1.02 72 1.02 15 1.73 31 0.191 0.501 0.364- 1 1.10 32 0.210 0.580 0.330- 1 1.10 33 0.244 0.545 0.135- 17 0.98 34 0.249 0.376 0.323- 2 1.10 35 0.286 0.380 0.230- 2 1.10 36 0.228 0.382 0.212- 2 1.10 37 0.098 0.464 0.157- 3 1.10 38 0.109 0.440 0.269- 3 1.10 39 0.147 0.418 0.183- 3 1.10 40 0.162 0.587 0.087- 19 0.97 41 0.092 0.586 0.278- 20 0.97 42 0.364 0.561 0.250- 9 1.49 43 0.347 0.600 0.401- 9 1.49 44 0.461 0.424 0.393- 10 1.50 45 0.439 0.460 0.244- 10 1.49 46 0.331 0.375 0.424- 11 1.49 47 0.402 0.390 0.504- 11 1.49 48 0.302 0.479 0.539- 26 1.02 49 0.349 0.492 0.594- 26 1.02 50 0.482 0.572 0.301- 27 1.02 51 0.465 0.579 0.407- 27 1.02 52 0.654 0.638 0.580- 4 1.10 53 0.692 0.618 0.495- 4 1.10 54 0.628 0.623 0.328- 21 0.98 55 0.561 0.569 0.580- 5 1.10 56 0.539 0.542 0.476- 5 1.10 57 0.547 0.629 0.497- 5 1.10 58 0.607 0.824 0.477- 6 1.10 59 0.610 0.779 0.580- 6 1.10 60 0.576 0.750 0.492- 6 1.10 61 0.659 0.750 0.314- 23 0.97 62 0.703 0.800 0.522- 24 0.97 63 0.660 0.415 0.359- 14 1.50 64 0.688 0.400 0.510- 14 1.49 65 0.542 0.287 0.418- 15 1.49 66 0.575 0.362 0.306- 15 1.49 67 0.541 0.414 0.586- 16 1.49 68 0.561 0.295 0.592- 16 1.49 69 0.620 0.432 0.682- 29 1.02 70 0.641 0.354 0.680- 29 1.02 71 0.643 0.267 0.304- 30 1.02 72 0.628 0.218 0.389- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.202514410 0.529201320 0.305633450 0.254474940 0.399003660 0.256834310 0.124264340 0.457964810 0.206919040 0.657678940 0.636676540 0.507020180 0.561077150 0.578923140 0.508204900 0.607737250 0.773760060 0.506884470 0.256439400 0.492191960 0.263824310 0.155816050 0.537662690 0.224670510 0.347908890 0.541352500 0.339894340 0.437096080 0.476933550 0.340714450 0.362282040 0.424303240 0.464292580 0.618196670 0.572802130 0.459132680 0.655295210 0.723291450 0.462120150 0.648530560 0.420209870 0.455539820 0.583611330 0.318824380 0.385090980 0.578498640 0.364649350 0.580135810 0.269022350 0.525301460 0.166025050 0.296443950 0.512384210 0.334714460 0.180315920 0.563431430 0.130332730 0.120487740 0.598804980 0.251671800 0.615958030 0.581059830 0.349483760 0.637951110 0.498083010 0.483459480 0.651156210 0.712491250 0.351646970 0.702913560 0.764737710 0.477781380 0.382666640 0.478519570 0.381570710 0.333129600 0.462068470 0.549715080 0.459096520 0.556643260 0.346904920 0.603177130 0.368021840 0.473593070 0.613682450 0.383429450 0.667074430 0.618632270 0.256107290 0.347814580 0.190888450 0.500578520 0.364110220 0.210361610 0.580045450 0.329792140 0.243511180 0.545432500 0.135255520 0.249316760 0.376002100 0.322664900 0.286191980 0.379968060 0.230075500 0.227693000 0.381921920 0.212140980 0.097750560 0.464177280 0.156866150 0.108730310 0.440245200 0.269108480 0.146665800 0.418156550 0.183310050 0.161820150 0.586608660 0.087197530 0.092097400 0.586433670 0.277678680 0.364308930 0.561406840 0.249997860 0.346765970 0.600249480 0.400955030 0.461087820 0.424463120 0.393258690 0.439189570 0.459602380 0.243916940 0.330800420 0.375138210 0.424037250 0.401746320 0.390025590 0.503600810 0.301509160 0.478552800 0.538769830 0.349113540 0.492491510 0.593703680 0.481933650 0.571587230 0.300883290 0.464941050 0.578834350 0.406835750 0.653572690 0.638196600 0.580097590 0.691754470 0.617918570 0.494548050 0.628221820 0.623439730 0.327611750 0.561198100 0.568999080 0.580376520 0.538991870 0.541978460 0.476425890 0.546626790 0.628878190 0.497335850 0.606983360 0.824187640 0.477491860 0.609802260 0.779276020 0.579825170 0.575673920 0.749603970 0.491716040 0.659085910 0.749939180 0.313705860 0.703281890 0.799730210 0.522490040 0.660046040 0.415122130 0.358786250 0.687704760 0.399777600 0.510339250 0.541820950 0.286807980 0.417965800 0.575446290 0.361637810 0.305519530 0.541279610 0.414007710 0.586313860 0.561323090 0.295210830 0.591781140 0.620272270 0.432022640 0.681947830 0.640719760 0.354365320 0.680179880 0.643229910 0.267156890 0.303504550 0.628163090 0.218290580 0.388985750 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) 0.20251441 0.52920132 0.30563345 0.25447494 0.39900366 0.25683431 0.12426434 0.45796481 0.20691904 0.65767894 0.63667654 0.50702018 0.56107715 0.57892314 0.50820490 0.60773725 0.77376006 0.50688447 0.25643940 0.49219196 0.26382431 0.15581605 0.53766269 0.22467051 0.34790889 0.54135250 0.33989434 0.43709608 0.47693355 0.34071445 0.36228204 0.42430324 0.46429258 0.61819667 0.57280213 0.45913268 0.65529521 0.72329145 0.46212015 0.64853056 0.42020987 0.45553982 0.58361133 0.31882438 0.38509098 0.57849864 0.36464935 0.58013581 0.26902235 0.52530146 0.16602505 0.29644395 0.51238421 0.33471446 0.18031592 0.56343143 0.13033273 0.12048774 0.59880498 0.25167180 0.61595803 0.58105983 0.34948376 0.63795111 0.49808301 0.48345948 0.65115621 0.71249125 0.35164697 0.70291356 0.76473771 0.47778138 0.38266664 0.47851957 0.38157071 0.33312960 0.46206847 0.54971508 0.45909652 0.55664326 0.34690492 0.60317713 0.36802184 0.47359307 0.61368245 0.38342945 0.66707443 0.61863227 0.25610729 0.34781458 0.19088845 0.50057852 0.36411022 0.21036161 0.58004545 0.32979214 0.24351118 0.54543250 0.13525552 0.24931676 0.37600210 0.32266490 0.28619198 0.37996806 0.23007550 0.22769300 0.38192192 0.21214098 0.09775056 0.46417728 0.15686615 0.10873031 0.44024520 0.26910848 0.14666580 0.41815655 0.18331005 0.16182015 0.58660866 0.08719753 0.09209740 0.58643367 0.27767868 0.36430893 0.56140684 0.24999786 0.34676597 0.60024948 0.40095503 0.46108782 0.42446312 0.39325869 0.43918957 0.45960238 0.24391694 0.33080042 0.37513821 0.42403725 0.40174632 0.39002559 0.50360081 0.30150916 0.47855280 0.53876983 0.34911354 0.49249151 0.59370368 0.48193365 0.57158723 0.30088329 0.46494105 0.57883435 0.40683575 0.65357269 0.63819660 0.58009759 0.69175447 0.61791857 0.49454805 0.62822182 0.62343973 0.32761175 0.56119810 0.56899908 0.58037652 0.53899187 0.54197846 0.47642589 0.54662679 0.62887819 0.49733585 0.60698336 0.82418764 0.47749186 0.60980226 0.77927602 0.57982517 0.57567392 0.74960397 0.49171604 0.65908591 0.74993918 0.31370586 0.70328189 0.79973021 0.52249004 0.66004604 0.41512213 0.35878625 0.68770476 0.39977760 0.51033925 0.54182095 0.28680798 0.41796580 0.57544629 0.36163781 0.30551953 0.54127961 0.41400771 0.58631386 0.56132309 0.29521083 0.59178114 0.62027227 0.43202264 0.68194783 0.64071976 0.35436532 0.68017988 0.64322991 0.26715689 0.30350455 0.62816309 0.21829058 0.38898575 position of ions in cartesian coordinates (Angst): 6.07543230 10.58402640 4.58450175 7.63424820 7.98007320 3.85251465 3.72793020 9.15929620 3.10378560 19.73036820 12.73353080 7.60530270 16.83231450 11.57846280 7.62307350 18.23211750 15.47520120 7.60326705 7.69318200 9.84383920 3.95736465 4.67448150 10.75325380 3.37005765 10.43726670 10.82705000 5.09841510 13.11288240 9.53867100 5.11071675 10.86846120 8.48606480 6.96438870 18.54590010 11.45604260 6.88699020 19.65885630 14.46582900 6.93180225 19.45591680 8.40419740 6.83309730 17.50833990 6.37648760 5.77636470 17.35495920 7.29298700 8.70203715 8.07067050 10.50602920 2.49037575 8.89331850 10.24768420 5.02071690 5.40947760 11.26862860 1.95499095 3.61463220 11.97609960 3.77507700 18.47874090 11.62119660 5.24225640 19.13853330 9.96166020 7.25189220 19.53468630 14.24982500 5.27470455 21.08740680 15.29475420 7.16672070 11.47999920 9.57039140 5.72356065 9.99388800 9.24136940 8.24572620 13.77289560 11.13286520 5.20357380 18.09531390 7.36043680 7.10389605 18.41047350 7.66858900 10.00611645 18.55896810 5.12214580 5.21721870 5.72665350 10.01157040 5.46165330 6.31084830 11.60090900 4.94688210 7.30533540 10.90865000 2.02883280 7.47950280 7.52004200 4.83997350 8.58575940 7.59936120 3.45113250 6.83079000 7.63843840 3.18211470 2.93251680 9.28354560 2.35299225 3.26190930 8.80490400 4.03662720 4.39997400 8.36313100 2.74965075 4.85460450 11.73217320 1.30796295 2.76292200 11.72867340 4.16518020 10.92926790 11.22813680 3.74996790 10.40297910 12.00498960 6.01432545 13.83263460 8.48926240 5.89888035 13.17568710 9.19204760 3.65875410 9.92401260 7.50276420 6.36055875 12.05238960 7.80051180 7.55401215 9.04527480 9.57105600 8.08154745 10.47340620 9.84983020 8.90555520 14.45800950 11.43174460 4.51324935 13.94823150 11.57668700 6.10253625 19.60718070 12.76393200 8.70146385 20.75263410 12.35837140 7.41822075 18.84665460 12.46879460 4.91417625 16.83594300 11.37998160 8.70564780 16.16975610 10.83956920 7.14638835 16.39880370 12.57756380 7.46003775 18.20950080 16.48375280 7.16237790 18.29406780 15.58552040 8.69737755 17.27021760 14.99207940 7.37574060 19.77257730 14.99878360 4.70558790 21.09845670 15.99460420 7.83735060 19.80138120 8.30244260 5.38179375 20.63114280 7.99555200 7.65508875 16.25462850 5.73615960 6.26948700 17.26338870 7.23275620 4.58279295 16.23838830 8.28015420 8.79470790 16.83969270 5.90421660 8.87671710 18.60816810 8.64045280 10.22921745 19.22159280 7.08730640 10.20269820 19.29689730 5.34313780 4.55256825 18.84489270 4.36581160 5.83478625 -------------------------------------------------------------------------------------------------------- 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 562999. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7967. 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 2377 Maximum index for augmentation-charges 1422 (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) : 0.1447273E+04 (-0.4419370E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.86722536 -Hartree energ DENC = -19319.49468292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72521047 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02366014 eigenvalues EBANDS = -1103.69859075 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.27277447 eV energy without entropy = 1447.24911433 energy(sigma->0) = 1447.26488776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223123E+04 (-0.1145975E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.86722536 -Hartree energ DENC = -19319.49468292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72521047 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03578529 eigenvalues EBANDS = -2326.83374361 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.14974677 eV energy without entropy = 224.11396148 energy(sigma->0) = 224.13781834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5872423E+03 (-0.5838090E+03) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.86722536 -Hartree energ DENC = -19319.49468292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72521047 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03447639 eigenvalues EBANDS = -2914.07477698 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.09259551 eV energy without entropy = -363.12707190 energy(sigma->0) = -363.10408764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7042570E+02 (-0.7015054E+02) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.86722536 -Hartree energ DENC = -19319.49468292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72521047 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03922820 eigenvalues EBANDS = -2984.50522471 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.51829143 eV energy without entropy = -433.55751963 energy(sigma->0) = -433.53136750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1571998E+01 (-0.1569503E+01) number of electron 184.0000061 magnetization augmentation part 8.2867596 magnetization Broyden mixing: rms(total) = 0.42611E+01 rms(broyden)= 0.42586E+01 rms(prec ) = 0.44213E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.86722536 -Hartree energ DENC = -19319.49468292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72521047 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03940794 eigenvalues EBANDS = -2986.07740240 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.09028938 eV energy without entropy = -435.12969731 energy(sigma->0) = -435.10342535 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4598805E+02 (-0.1480833E+02) number of electron 184.0000045 magnetization augmentation part 6.3927199 magnetization Broyden mixing: rms(total) = 0.20802E+01 rms(broyden)= 0.20794E+01 rms(prec ) = 0.21187E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1507 1.1507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.86722536 -Hartree energ DENC = -19748.31026782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.04081228 PAW double counting = 10121.91212340 -9976.42115008 entropy T*S EENTRO = 0.04851583 eigenvalues EBANDS = -2531.48120674 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.10224217 eV energy without entropy = -389.15075800 energy(sigma->0) = -389.11841411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3472003E+01 (-0.1357245E+01) number of electron 184.0000042 magnetization augmentation part 6.0999145 magnetization Broyden mixing: rms(total) = 0.10403E+01 rms(broyden)= 0.10400E+01 rms(prec ) = 0.10655E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2878 1.2878 1.2878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.86722536 -Hartree energ DENC = -19891.14054373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.26076978 PAW double counting = 15015.25686012 -14870.48632149 entropy T*S EENTRO = 0.02777567 eigenvalues EBANDS = -2392.65771049 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.63023918 eV energy without entropy = -385.65801486 energy(sigma->0) = -385.63949774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1477714E+01 (-0.2128830E+00) number of electron 184.0000044 magnetization augmentation part 6.1965374 magnetization Broyden mixing: rms(total) = 0.43322E+00 rms(broyden)= 0.43315E+00 rms(prec ) = 0.45282E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4745 2.2735 1.0749 1.0749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.86722536 -Hartree energ DENC = -19964.23739991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.24790391 PAW double counting = 17230.11511096 -17085.55419683 entropy T*S EENTRO = 0.03959368 eigenvalues EBANDS = -2321.87246762 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.15252485 eV energy without entropy = -384.19211854 energy(sigma->0) = -384.16572275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5422184E+00 (-0.1742925E+00) number of electron 184.0000044 magnetization augmentation part 6.1680991 magnetization Broyden mixing: rms(total) = 0.13693E+00 rms(broyden)= 0.13677E+00 rms(prec ) = 0.15542E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3066 2.2901 1.0833 0.9264 0.9264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.86722536 -Hartree energ DENC = -20047.06375036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.45719306 PAW double counting = 18917.34347170 -18773.09184399 entropy T*S EENTRO = 0.02314707 eigenvalues EBANDS = -2242.38745486 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61030643 eV energy without entropy = -383.63345349 energy(sigma->0) = -383.61802212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.7137581E-01 (-0.2689664E-01) number of electron 184.0000043 magnetization augmentation part 6.1602622 magnetization Broyden mixing: rms(total) = 0.10393E+00 rms(broyden)= 0.10375E+00 rms(prec ) = 0.12080E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1936 2.3089 1.0859 1.0370 0.7681 0.7681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.86722536 -Hartree energ DENC = -20063.26468017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.87703233 PAW double counting = 18977.38131962 -18833.09910865 entropy T*S EENTRO = 0.03460368 eigenvalues EBANDS = -2226.57702838 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53893062 eV energy without entropy = -383.57353430 energy(sigma->0) = -383.55046518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1936629E-01 (-0.2922321E-01) number of electron 184.0000044 magnetization augmentation part 6.1555271 magnetization Broyden mixing: rms(total) = 0.99158E-01 rms(broyden)= 0.98965E-01 rms(prec ) = 0.11663E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1749 2.2461 1.3278 1.0937 1.0937 0.9086 0.3792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.86722536 -Hartree energ DENC = -20072.44973396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.08791841 PAW double counting = 19001.08559911 -18856.77890711 entropy T*S EENTRO = 0.03911383 eigenvalues EBANDS = -2217.61248556 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51956432 eV energy without entropy = -383.55867815 energy(sigma->0) = -383.53260227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2629577E-01 (-0.2282725E-01) number of electron 184.0000043 magnetization augmentation part 6.1592857 magnetization Broyden mixing: rms(total) = 0.93154E-01 rms(broyden)= 0.92883E-01 rms(prec ) = 0.10667E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1211 2.1048 1.8231 1.0616 1.0616 0.7323 0.7323 0.3321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.86722536 -Hartree energ DENC = -20086.84598202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.30860863 PAW double counting = 18982.98915267 -18838.62524043 entropy T*S EENTRO = 0.04549683 eigenvalues EBANDS = -2203.47423517 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49326855 eV energy without entropy = -383.53876538 energy(sigma->0) = -383.50843416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1692058E-01 (-0.1799614E-01) number of electron 184.0000043 magnetization augmentation part 6.1543802 magnetization Broyden mixing: rms(total) = 0.66434E-01 rms(broyden)= 0.66135E-01 rms(prec ) = 0.79190E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1053 2.1344 2.1344 1.0957 1.0957 0.7528 0.7528 0.4383 0.4383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.86722536 -Hartree energ DENC = -20096.28481881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.48542846 PAW double counting = 18975.88561348 -18831.50017633 entropy T*S EENTRO = 0.04545369 eigenvalues EBANDS = -2194.21677941 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47634797 eV energy without entropy = -383.52180166 energy(sigma->0) = -383.49149920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1201039E-01 (-0.2019653E-02) number of electron 184.0000043 magnetization augmentation part 6.1527305 magnetization Broyden mixing: rms(total) = 0.32067E-01 rms(broyden)= 0.31877E-01 rms(prec ) = 0.43087E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2138 2.6327 2.6327 1.1001 1.1001 0.8953 0.8953 0.8690 0.3996 0.3996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.86722536 -Hartree energ DENC = -20108.63410368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.69184039 PAW double counting = 18969.55268866 -18825.13949641 entropy T*S EENTRO = 0.04358791 eigenvalues EBANDS = -2182.08778540 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46433758 eV energy without entropy = -383.50792548 energy(sigma->0) = -383.47886688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2617003E-02 (-0.1332191E-02) number of electron 184.0000043 magnetization augmentation part 6.1504961 magnetization Broyden mixing: rms(total) = 0.18505E-01 rms(broyden)= 0.18470E-01 rms(prec ) = 0.26017E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2194 2.9501 2.6017 1.1437 1.1437 1.0789 0.9234 0.9234 0.6070 0.4113 0.4113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.86722536 -Hartree energ DENC = -20127.62515628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.96935856 PAW double counting = 18945.51556582 -18801.06479260 entropy T*S EENTRO = 0.04477619 eigenvalues EBANDS = -2163.41040323 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46172057 eV energy without entropy = -383.50649677 energy(sigma->0) = -383.47664597 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6160402E-02 (-0.6050112E-03) number of electron 184.0000043 magnetization augmentation part 6.1489405 magnetization Broyden mixing: rms(total) = 0.19452E-01 rms(broyden)= 0.19439E-01 rms(prec ) = 0.24681E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2425 3.4351 2.5463 1.1965 1.1965 0.9985 0.9985 0.9745 0.7570 0.7570 0.4038 0.4038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.86722536 -Hartree energ DENC = -20135.19612024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04864662 PAW double counting = 18931.60228076 -18787.14577617 entropy T*S EENTRO = 0.04680508 eigenvalues EBANDS = -2155.93264798 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46788097 eV energy without entropy = -383.51468605 energy(sigma->0) = -383.48348267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8258494E-02 (-0.2832247E-03) number of electron 184.0000043 magnetization augmentation part 6.1486291 magnetization Broyden mixing: rms(total) = 0.16237E-01 rms(broyden)= 0.16178E-01 rms(prec ) = 0.19932E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2462 3.7096 2.5128 1.2582 1.2337 1.2337 1.0227 1.0227 0.7546 0.7546 0.6372 0.4074 0.4074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.86722536 -Hartree energ DENC = -20142.76621291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10123537 PAW double counting = 18912.97274974 -18768.50734925 entropy T*S EENTRO = 0.04940142 eigenvalues EBANDS = -2148.43489479 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47613947 eV energy without entropy = -383.52554088 energy(sigma->0) = -383.49260661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.6576212E-02 (-0.2694460E-03) number of electron 184.0000043 magnetization augmentation part 6.1480158 magnetization Broyden mixing: rms(total) = 0.12626E-01 rms(broyden)= 0.12604E-01 rms(prec ) = 0.15573E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2774 3.8073 2.5583 1.4944 1.4944 1.0753 1.0753 0.9950 0.9950 0.8460 0.8460 0.6066 0.4066 0.4066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.86722536 -Hartree energ DENC = -20147.06097148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13105010 PAW double counting = 18910.09645953 -18765.63147773 entropy T*S EENTRO = 0.05088679 eigenvalues EBANDS = -2144.17759384 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48271568 eV energy without entropy = -383.53360247 energy(sigma->0) = -383.49967794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.8192390E-02 (-0.4330972E-03) number of electron 184.0000043 magnetization augmentation part 6.1481568 magnetization Broyden mixing: rms(total) = 0.16168E-01 rms(broyden)= 0.16135E-01 rms(prec ) = 0.18095E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2351 4.0413 2.5148 1.9082 0.9876 0.9876 1.0721 1.0721 0.7843 0.7843 0.9299 0.6974 0.6974 0.4071 0.4071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.86722536 -Hartree energ DENC = -20150.04179724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13392513 PAW double counting = 18911.47612921 -18767.01156355 entropy T*S EENTRO = 0.04940841 eigenvalues EBANDS = -2141.20594098 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49090807 eV energy without entropy = -383.54031648 energy(sigma->0) = -383.50737754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1527286E-02 (-0.1641236E-03) number of electron 184.0000043 magnetization augmentation part 6.1483344 magnetization Broyden mixing: rms(total) = 0.90353E-02 rms(broyden)= 0.90160E-02 rms(prec ) = 0.10483E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2818 4.5102 2.4835 2.3890 1.0050 1.0050 1.1029 1.1029 1.1103 0.8498 0.8498 0.7882 0.7882 0.4062 0.4062 0.4298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.86722536 -Hartree energ DENC = -20151.50427860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14574052 PAW double counting = 18910.97057788 -18766.50546335 entropy T*S EENTRO = 0.05008390 eigenvalues EBANDS = -2139.75802665 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49243536 eV energy without entropy = -383.54251925 energy(sigma->0) = -383.50912999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4652495E-02 (-0.6542485E-04) number of electron 184.0000043 magnetization augmentation part 6.1480535 magnetization Broyden mixing: rms(total) = 0.99504E-02 rms(broyden)= 0.99373E-02 rms(prec ) = 0.11362E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3220 5.0461 2.6282 2.3844 1.3377 1.2095 1.2095 1.0181 1.0181 0.8374 0.8374 0.8481 0.8481 0.4069 0.4069 0.6011 0.5146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.86722536 -Hartree energ DENC = -20153.75405106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15669773 PAW double counting = 18912.16717242 -18767.70215935 entropy T*S EENTRO = 0.05025501 eigenvalues EBANDS = -2137.52393355 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49708785 eV energy without entropy = -383.54734286 energy(sigma->0) = -383.51383952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4494800E-02 (-0.5341072E-04) number of electron 184.0000043 magnetization augmentation part 6.1481343 magnetization Broyden mixing: rms(total) = 0.39106E-02 rms(broyden)= 0.38719E-02 rms(prec ) = 0.47990E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3699 5.8867 2.8577 2.3753 1.3263 1.3263 1.3459 0.8973 0.8973 1.0605 1.0605 0.8689 0.8689 0.4069 0.4069 0.5755 0.5755 0.5512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.86722536 -Hartree energ DENC = -20155.09821083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15538884 PAW double counting = 18913.16797440 -18768.70195279 entropy T*S EENTRO = 0.04992581 eigenvalues EBANDS = -2136.18363903 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50158265 eV energy without entropy = -383.55150846 energy(sigma->0) = -383.51822459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4288229E-02 (-0.2706650E-04) number of electron 184.0000043 magnetization augmentation part 6.1478647 magnetization Broyden mixing: rms(total) = 0.59388E-02 rms(broyden)= 0.59324E-02 rms(prec ) = 0.66722E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3893 6.2062 2.8805 2.4152 1.5946 1.1954 1.1954 1.2650 1.2650 0.8184 0.8184 0.9357 0.9357 0.7755 0.7755 0.4070 0.4070 0.6117 0.5059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.86722536 -Hartree energ DENC = -20156.29017799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15438120 PAW double counting = 18914.72013088 -18770.25373524 entropy T*S EENTRO = 0.04967908 eigenvalues EBANDS = -2134.99507977 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50587088 eV energy without entropy = -383.55554996 energy(sigma->0) = -383.52243057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2868678E-02 (-0.2185401E-04) number of electron 184.0000043 magnetization augmentation part 6.1479858 magnetization Broyden mixing: rms(total) = 0.28263E-02 rms(broyden)= 0.28065E-02 rms(prec ) = 0.32529E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4375 6.9432 3.2842 2.3713 2.0250 1.3164 1.3164 1.2516 1.0398 1.0398 0.8160 0.8160 0.9060 0.9060 0.6632 0.6632 0.6433 0.4069 0.4069 0.4980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.86722536 -Hartree energ DENC = -20156.76700254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15199367 PAW double counting = 18916.72375764 -18772.25657668 entropy T*S EENTRO = 0.04992335 eigenvalues EBANDS = -2134.51976595 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50873956 eV energy without entropy = -383.55866290 energy(sigma->0) = -383.52538067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2084691E-02 (-0.1112341E-04) number of electron 184.0000043 magnetization augmentation part 6.1479697 magnetization Broyden mixing: rms(total) = 0.22890E-02 rms(broyden)= 0.22864E-02 rms(prec ) = 0.25748E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4596 7.4577 3.3833 2.2041 2.2041 1.3362 1.3362 1.4123 1.1157 0.8408 0.8408 0.8933 0.8933 0.9219 0.8097 0.8097 0.7340 0.6895 0.4069 0.4069 0.4967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.86722536 -Hartree energ DENC = -20157.17734810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14936435 PAW double counting = 18917.76321343 -18773.29558903 entropy T*S EENTRO = 0.04992910 eigenvalues EBANDS = -2134.10932495 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51082425 eV energy without entropy = -383.56075335 energy(sigma->0) = -383.52746728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1158730E-02 (-0.6049868E-05) number of electron 184.0000043 magnetization augmentation part 6.1479342 magnetization Broyden mixing: rms(total) = 0.10874E-02 rms(broyden)= 0.10809E-02 rms(prec ) = 0.12821E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4741 7.6061 3.7087 2.2937 2.2937 1.3613 1.3613 1.3119 1.3119 0.8295 0.8295 0.9863 0.9863 0.9341 0.8262 0.8262 0.7676 0.7676 0.4069 0.4069 0.6413 0.4982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.86722536 -Hartree energ DENC = -20157.30756636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14707580 PAW double counting = 18917.02954216 -18772.56153275 entropy T*S EENTRO = 0.05004134 eigenvalues EBANDS = -2133.97847413 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51198298 eV energy without entropy = -383.56202432 energy(sigma->0) = -383.52866343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8441094E-03 (-0.3390576E-05) number of electron 184.0000043 magnetization augmentation part 6.1478843 magnetization Broyden mixing: rms(total) = 0.11960E-02 rms(broyden)= 0.11948E-02 rms(prec ) = 0.13346E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5263 7.8248 4.3863 2.3953 2.3953 2.1725 1.3229 1.3229 0.8462 0.8462 1.1438 1.0428 0.9491 0.9491 0.8045 0.8045 0.8423 0.7809 0.7809 0.4069 0.4069 0.6568 0.4978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.86722536 -Hartree energ DENC = -20157.35388405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14526047 PAW double counting = 18917.36715481 -18772.89946605 entropy T*S EENTRO = 0.05003415 eigenvalues EBANDS = -2133.93085737 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51282709 eV energy without entropy = -383.56286124 energy(sigma->0) = -383.52950514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.5841114E-03 (-0.2682353E-05) number of electron 184.0000043 magnetization augmentation part 6.1478235 magnetization Broyden mixing: rms(total) = 0.65337E-03 rms(broyden)= 0.65054E-03 rms(prec ) = 0.74404E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5591 8.1722 4.8947 2.5309 2.5309 1.8345 1.3302 1.3302 1.4518 1.1104 1.1104 0.8472 0.8472 0.8441 0.8441 0.9755 0.9755 0.7680 0.7680 0.4069 0.4069 0.7016 0.6796 0.4981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.86722536 -Hartree energ DENC = -20157.40134256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14450480 PAW double counting = 18917.53808702 -18773.07060778 entropy T*S EENTRO = 0.04998745 eigenvalues EBANDS = -2133.88297109 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51341120 eV energy without entropy = -383.56339865 energy(sigma->0) = -383.53007368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2104579E-03 (-0.9098802E-06) number of electron 184.0000043 magnetization augmentation part 6.1478494 magnetization Broyden mixing: rms(total) = 0.39131E-03 rms(broyden)= 0.38893E-03 rms(prec ) = 0.44622E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5769 8.2114 5.1746 2.6655 2.6655 1.8106 1.8106 1.2645 1.2645 1.1935 1.1935 0.8501 0.8501 1.1858 0.8406 0.8406 0.7892 0.7892 0.8553 0.8553 0.4069 0.4069 0.7614 0.6626 0.4980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.86722536 -Hartree energ DENC = -20157.42770912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14398083 PAW double counting = 18917.43140223 -18772.96387190 entropy T*S EENTRO = 0.04996736 eigenvalues EBANDS = -2133.85632201 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51362166 eV energy without entropy = -383.56358902 energy(sigma->0) = -383.53027744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1307611E-03 (-0.6198773E-06) number of electron 184.0000043 magnetization augmentation part 6.1478636 magnetization Broyden mixing: rms(total) = 0.32611E-03 rms(broyden)= 0.32496E-03 rms(prec ) = 0.36894E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6039 8.4874 5.3654 2.9647 2.7922 2.0716 2.0716 1.3090 1.3090 1.1207 1.1207 0.8500 0.8500 1.0751 1.0751 0.8358 0.8358 0.4069 0.4069 0.8056 0.8056 0.8423 0.7716 0.7716 0.6558 0.4979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.86722536 -Hartree energ DENC = -20157.45164603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14399185 PAW double counting = 18917.10862489 -18772.64111478 entropy T*S EENTRO = 0.05001465 eigenvalues EBANDS = -2133.83255395 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51375242 eV energy without entropy = -383.56376707 energy(sigma->0) = -383.53042397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.8040748E-04 (-0.3779824E-06) number of electron 184.0000043 magnetization augmentation part 6.1478728 magnetization Broyden mixing: rms(total) = 0.21643E-03 rms(broyden)= 0.21635E-03 rms(prec ) = 0.24120E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6095 8.5391 5.8646 3.3618 2.4464 2.1423 1.9132 1.4110 1.4110 1.1429 1.1429 1.2067 0.8495 0.8495 1.0402 0.8199 0.8199 0.8627 0.8627 0.8944 0.7766 0.7766 0.4069 0.4069 0.7386 0.6615 0.4980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.86722536 -Hartree energ DENC = -20157.47876411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14408698 PAW double counting = 18916.91213364 -18772.44467847 entropy T*S EENTRO = 0.04999981 eigenvalues EBANDS = -2133.80554162 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51383283 eV energy without entropy = -383.56383263 energy(sigma->0) = -383.53049943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2294613E-04 (-0.1038730E-06) number of electron 184.0000043 magnetization augmentation part 6.1478679 magnetization Broyden mixing: rms(total) = 0.10634E-03 rms(broyden)= 0.10598E-03 rms(prec ) = 0.12370E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6336 8.6330 6.1031 3.5698 2.4000 2.4000 1.7936 1.7936 1.2419 1.2419 1.2381 1.2381 1.2489 0.8499 0.8499 0.9770 0.9770 0.8179 0.8179 0.4069 0.4069 0.7809 0.7809 0.8010 0.8010 0.7810 0.6593 0.4980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.86722536 -Hartree energ DENC = -20157.48025202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14414437 PAW double counting = 18916.99006330 -18772.52259119 entropy T*S EENTRO = 0.04999088 eigenvalues EBANDS = -2133.80414206 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51385577 eV energy without entropy = -383.56384665 energy(sigma->0) = -383.53051940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2675718E-04 (-0.1000895E-06) number of electron 184.0000043 magnetization augmentation part 6.1478599 magnetization Broyden mixing: rms(total) = 0.10593E-03 rms(broyden)= 0.10577E-03 rms(prec ) = 0.11743E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6564 8.7754 6.3933 3.8730 2.5782 2.3634 2.3634 1.4618 1.4618 1.1702 1.1702 0.8500 0.8500 1.1875 1.1875 1.0440 1.0440 1.0638 0.8267 0.8267 0.4069 0.4069 0.8001 0.8001 0.7916 0.7916 0.7346 0.6593 0.4980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.86722536 -Hartree energ DENC = -20157.48641670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14420015 PAW double counting = 18917.06728143 -18772.59976808 entropy T*S EENTRO = 0.04999225 eigenvalues EBANDS = -2133.79810253 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51388253 eV energy without entropy = -383.56387478 energy(sigma->0) = -383.53054661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1025865E-04 (-0.4261974E-07) number of electron 184.0000043 magnetization augmentation part 6.1478605 magnetization Broyden mixing: rms(total) = 0.82660E-04 rms(broyden)= 0.82592E-04 rms(prec ) = 0.94125E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6753 8.8551 6.5424 4.1758 2.6663 2.4258 2.4258 1.6083 1.6083 1.2206 1.2206 1.2964 1.2964 0.8500 0.8500 1.0267 1.0267 0.8241 0.8241 0.4069 0.4069 0.9749 0.8909 0.8909 0.7868 0.7868 0.7701 0.7701 0.6581 0.4980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.86722536 -Hartree energ DENC = -20157.48835854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14414002 PAW double counting = 18917.06943112 -18772.60192715 entropy T*S EENTRO = 0.04999527 eigenvalues EBANDS = -2133.79610446 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51389279 eV energy without entropy = -383.56388806 energy(sigma->0) = -383.53055788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.7192408E-05 (-0.3630225E-07) number of electron 184.0000043 magnetization augmentation part 6.1478605 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.86722536 -Hartree energ DENC = -20157.48947412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14408743 PAW double counting = 18917.06972633 -18772.60222233 entropy T*S EENTRO = 0.04998864 eigenvalues EBANDS = -2133.79493688 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51389998 eV energy without entropy = -383.56388862 energy(sigma->0) = -383.53056286 -------------------------------------------------------------------------------------------------------- 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 -57.5918 2 -57.4293 3 -57.9714 4 -57.6494 5 -57.5665 6 -58.0268 7 -93.0741 8 -93.5277 9 -93.0601 10 -92.7961 11 -92.7833 12 -93.1751 13 -93.5768 14 -93.1397 15 -92.8337 16 -92.8036 17 -79.3760 18 -79.7227 19 -80.4354 20 -80.2500 21 -79.4983 22 -79.8114 23 -80.5030 24 -80.2906 25 -71.9866 26 -72.2377 27 -72.2564 28 -71.9491 29 -72.1639 30 -72.3440 31 -41.7056 32 -41.6130 33 -43.4201 34 -41.2259 35 -41.1822 36 -41.2846 37 -41.7687 38 -41.8042 39 -41.7407 40 -44.7574 41 -44.6946 42 -39.7588 43 -39.7317 44 -39.6978 45 -39.7706 46 -39.7296 47 -39.8102 48 -42.9288 49 -42.9476 50 -42.9263 51 -42.9667 52 -41.7674 53 -41.6768 54 -43.5356 55 -41.3689 56 -41.3067 57 -41.4449 58 -41.8219 59 -41.8522 60 -41.8012 61 -44.8256 62 -44.7307 63 -39.9211 64 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on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 5065.27519 3577.07153 5158.50764 590.14233 -453.08096 1366.52644 Hartree 7063.09955 5705.01376 7389.38038 491.89210 -379.88480 1323.43484 E(xc) -723.80941 -724.02802 -723.84762 0.27902 -0.29804 -0.11496 Local -14120.23785-11271.04415-14514.87759 -1074.10082 811.26173 -2691.77571 n-local -65.34036 -63.01093 -64.66620 0.01510 -0.28208 -1.19533 augment 10.97059 10.21055 10.07367 -0.35848 1.46978 -0.06284 Kinetic 2745.99570 2741.93578 2721.35538 -7.69383 20.73202 3.23892 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.2838267 -11.0887336 -11.3115824 0.1754191 -0.0823362 0.0513504 in kB -2.0087435 -1.9740131 -2.0136845 0.0312281 -0.0146575 0.0091414 external PRESSURE = -1.9988137 kB Pullay 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0.289E-04 -.382E-04 -.749E+02 0.569E+02 -.445E+02 0.806E+02 -.611E+02 0.460E+02 -.567E+01 0.414E+01 -.148E+01 0.324E-04 -.189E-04 -.555E-04 -.695E+02 0.113E+02 0.646E+02 0.746E+02 -.979E+01 -.694E+02 -.514E+01 -.153E+01 0.478E+01 -.155E-03 -.286E-04 0.179E-03 -.344E+02 0.828E+02 -.331E+02 0.363E+02 -.882E+02 0.374E+02 -.195E+01 0.540E+01 -.431E+01 -.590E-04 0.200E-03 -.122E-03 ----------------------------------------------------------------------------------------------- 0.396E+02 -.587E+02 -.318E+02 0.291E-12 -.185E-12 -.924E-13 -.396E+02 0.587E+02 0.318E+02 0.147E-02 -.166E-02 -.906E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.07543 10.58403 4.58450 0.002031 0.001488 0.007421 7.63425 7.98007 3.85251 -0.005445 -0.001750 0.000782 3.72793 9.15930 3.10379 0.001343 0.007542 0.001099 19.73037 12.73353 7.60530 0.000945 -0.004060 -0.004201 16.83231 11.57846 7.62307 -0.005678 -0.001392 0.007943 18.23212 15.47520 7.60327 -0.000643 0.007039 -0.004204 7.69318 9.84384 3.95736 -0.013339 -0.013770 -0.007105 4.67448 10.75325 3.37006 0.002877 0.001095 -0.009137 10.43727 10.82705 5.09842 0.005093 0.028467 -0.013061 13.11288 9.53867 5.11072 0.009724 -0.006168 0.001409 10.86846 8.48606 6.96439 0.002681 -0.014546 0.010470 18.54590 11.45604 6.88699 -0.000852 0.012951 0.007462 19.65886 14.46583 6.93180 0.032133 0.015634 0.002298 19.45592 8.40420 6.83310 0.002350 0.001573 0.003082 17.50834 6.37649 5.77636 -0.015952 -0.005385 0.013737 17.35496 7.29299 8.70204 0.007657 0.000644 -0.024244 8.07067 10.50603 2.49038 0.006443 -0.005975 -0.008443 8.89332 10.24768 5.02072 0.007094 -0.001895 0.005097 5.40948 11.26863 1.95499 -0.005793 -0.003518 0.004705 3.61463 11.97610 3.77508 0.010701 0.000696 0.001071 18.47874 11.62120 5.24226 0.001152 0.001816 -0.002128 19.13853 9.96166 7.25189 0.007040 -0.005811 0.004192 19.53469 14.24982 5.27470 0.005368 -0.001917 -0.002844 21.08741 15.29475 7.16672 -0.018788 0.007678 0.005051 11.48000 9.57039 5.72356 0.010437 -0.002489 -0.000013 9.99389 9.24137 8.24573 -0.007709 -0.002148 -0.003267 13.77290 11.13287 5.20357 -0.001391 -0.001056 0.018799 18.09531 7.36044 7.10390 -0.009811 0.001217 0.020054 18.41047 7.66859 10.00612 -0.000879 -0.006548 0.005475 18.55897 5.12215 5.21722 -0.001102 0.007413 -0.009923 5.72665 10.01157 5.46165 0.002789 0.006298 -0.005864 6.31085 11.60091 4.94688 -0.000409 -0.004040 -0.004718 7.30534 10.90865 2.02883 -0.004668 0.001089 -0.003235 7.47950 7.52004 4.83997 -0.002323 -0.002795 0.002095 8.58576 7.59936 3.45113 -0.000192 -0.003314 -0.000410 6.83079 7.63844 3.18211 0.000045 -0.000117 0.000816 2.93252 9.28355 2.35299 -0.001618 0.001904 -0.000893 3.26191 8.80490 4.03663 -0.004192 0.000337 0.002477 4.39997 8.36313 2.74965 -0.001529 -0.004530 -0.001056 4.85460 11.73217 1.30796 -0.002222 0.001728 -0.000599 2.76292 11.72867 4.16518 -0.007002 -0.006059 0.004836 10.92927 11.22814 3.74997 -0.001518 -0.003436 0.012947 10.40298 12.00499 6.01433 -0.002487 -0.010691 -0.005846 13.83263 8.48926 5.89888 -0.004659 0.001524 -0.004124 13.17569 9.19205 3.65875 -0.001520 0.000675 0.002997 9.92401 7.50276 6.36056 0.002591 0.001634 -0.002694 12.05239 7.80051 7.55401 -0.002769 0.002557 -0.003792 9.04527 9.57106 8.08155 -0.000353 -0.005228 -0.003279 10.47341 9.84983 8.90556 0.000091 0.003880 0.002358 14.45801 11.43174 4.51325 0.008716 0.001261 -0.006786 13.94823 11.57669 6.10254 0.001962 -0.005171 -0.008615 19.60718 12.76393 8.70146 0.001195 0.003681 0.004579 20.75263 12.35837 7.41822 -0.002832 0.007512 -0.002340 18.84665 12.46879 4.91418 -0.000366 -0.004744 0.002723 16.83594 11.37998 8.70565 -0.002686 0.002955 -0.006057 16.16976 10.83957 7.14639 0.002046 0.000197 0.005081 16.39880 12.57756 7.46004 0.000559 -0.005620 0.000378 18.20950 16.48375 7.16238 -0.000930 0.001780 0.000107 18.29407 15.58552 8.69738 0.002427 0.001273 -0.000876 17.27022 14.99208 7.37574 -0.009173 -0.000076 0.000207 19.77258 14.99878 4.70559 0.004325 -0.000152 -0.000006 21.09846 15.99460 7.83735 -0.002749 -0.007045 -0.006754 19.80138 8.30244 5.38179 0.002324 0.002430 0.001539 20.63114 7.99555 7.65509 0.001617 0.000187 0.002906 16.25463 5.73616 6.26949 0.007988 0.009392 -0.003255 17.26339 7.23276 4.58279 -0.000748 0.006555 -0.007274 16.23839 8.28015 8.79471 -0.004522 -0.005724 0.001617 16.83969 5.90422 8.87672 0.002455 -0.007765 -0.000284 18.60817 8.64045 10.22922 -0.001564 0.011477 -0.000265 19.22159 7.08731 10.20270 0.001187 -0.001642 0.001600 19.29690 5.34314 4.55257 -0.004718 -0.001237 -0.002705 18.84489 4.36581 5.83479 -0.002253 -0.007765 0.000887 ----------------------------------------------------------------------------------- total drift: -0.001048 -0.016880 -0.002430 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5138999806 eV energy without entropy= -383.5638886226 energy(sigma->0) = -383.53056286 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.671 1.493 0.013 2.178 5 0.672 1.504 0.017 2.193 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.333 1.960 8 0.672 0.958 0.317 1.947 9 0.677 0.961 0.266 1.904 10 0.678 0.983 0.238 1.899 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.335 1.961 13 0.672 0.959 0.318 1.949 14 0.673 0.966 0.275 1.914 15 0.679 0.981 0.236 1.896 16 0.679 0.979 0.237 1.895 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.949 0.010 4.203 22 1.234 2.977 0.005 4.216 23 1.242 2.953 0.010 4.204 24 1.245 2.943 0.010 4.199 25 0.974 2.194 0.006 3.174 26 0.964 2.234 0.014 3.212 27 0.964 2.235 0.014 3.212 28 0.975 2.194 0.006 3.175 29 0.961 2.241 0.014 3.216 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.165 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 0.164 60 0.161 0.002 0.000 0.164 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.77 3.03 91.90 total amount of memory used by VASP MPI-rank0 562999. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7967. 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): 703.721 User time (sec): 620.242 System time (sec): 83.479 Elapsed time (sec): 704.578 Maximum memory used (kb): 1304712. Average memory used (kb): N/A Minor page faults: 402147 Major page faults: 0 Voluntary context switches: 12447