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 02:00:16 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 0.202 0.529 0.306- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.254 0.399 0.257- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.561 0.579 0.508- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.608 0.774 0.507- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.256 0.492 0.264- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.618 0.573 0.459- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.655 0.723 0.462- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.584 0.319 0.385- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.578 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- 49 1.02 48 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- 72 1.02 71 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 0.303- 30 1.02 72 0.628 0.218 0.389- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.202498850 0.529220100 0.305625000 0.254476910 0.399021140 0.256834730 0.124259770 0.457966270 0.206919410 0.657675900 0.636677490 0.507010250 0.561071020 0.578918740 0.508232810 0.607741490 0.773771770 0.506893570 0.256420740 0.492198410 0.263844410 0.155815590 0.537651470 0.224639960 0.347914470 0.541374790 0.339884420 0.437099080 0.476917160 0.340719850 0.362294230 0.424302780 0.464273980 0.618192200 0.572813380 0.459137920 0.655297160 0.723289980 0.462109000 0.648536740 0.420218210 0.455554500 0.583606330 0.318822050 0.385103690 0.578495700 0.364643800 0.580104200 0.269003400 0.525272130 0.166023360 0.296464640 0.512357550 0.334678210 0.180323540 0.563416460 0.130316480 0.120496430 0.598780780 0.251709630 0.615970200 0.581055200 0.349481650 0.637972350 0.498097990 0.483486540 0.651199590 0.712479100 0.351627060 0.702883120 0.764757990 0.477771030 0.382678080 0.478541020 0.381567910 0.333126790 0.462049560 0.549707070 0.459095660 0.556615430 0.346910500 0.603175930 0.368027500 0.473603640 0.613676860 0.383425340 0.667087740 0.618626720 0.256110960 0.347812850 0.190890170 0.500572680 0.364083630 0.210375070 0.580052890 0.329770180 0.243517130 0.545442360 0.135230880 0.249318560 0.375986130 0.322632230 0.286187090 0.379943660 0.230098690 0.227695620 0.381926690 0.212165260 0.097748470 0.464192060 0.156862640 0.108726500 0.440253090 0.269117630 0.146663370 0.418156910 0.183315680 0.161817880 0.586606650 0.087217860 0.092099550 0.586425400 0.277689190 0.364302800 0.561404780 0.250046990 0.346768560 0.600224180 0.400926820 0.461077430 0.424468060 0.393230530 0.439188410 0.459600300 0.243947680 0.330806570 0.375146470 0.424039520 0.401750660 0.390016800 0.503593270 0.301508620 0.478555910 0.538778590 0.349093780 0.492492960 0.593685540 0.481929920 0.571589100 0.300931840 0.464960640 0.578845220 0.406806040 0.653581890 0.638197320 0.580091320 0.691756460 0.617948220 0.494550940 0.628220830 0.623446040 0.327595940 0.561178580 0.569008980 0.580401060 0.538988830 0.541982310 0.476442980 0.546617260 0.628863990 0.497343460 0.606979760 0.824194020 0.477482060 0.609798420 0.779281990 0.579845100 0.575676290 0.749615580 0.491723490 0.659094000 0.749948040 0.313688130 0.703282970 0.799736660 0.522486820 0.660045090 0.415122000 0.358782820 0.687716070 0.399771690 0.510364500 0.541821590 0.286823750 0.417955490 0.575444660 0.361635520 0.305521290 0.541265340 0.414001380 0.586323980 0.561327350 0.295182210 0.591780320 0.620270450 0.432024940 0.681936400 0.640725570 0.354371100 0.680194820 0.643220010 0.267163220 0.303485650 0.628150110 0.218287170 0.388969490 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) 0.20249885 0.52922010 0.30562500 0.25447691 0.39902114 0.25683473 0.12425977 0.45796627 0.20691941 0.65767590 0.63667749 0.50701025 0.56107102 0.57891874 0.50823281 0.60774149 0.77377177 0.50689357 0.25642074 0.49219841 0.26384441 0.15581559 0.53765147 0.22463996 0.34791447 0.54137479 0.33988442 0.43709908 0.47691716 0.34071985 0.36229423 0.42430278 0.46427398 0.61819220 0.57281338 0.45913792 0.65529716 0.72328998 0.46210900 0.64853674 0.42021821 0.45555450 0.58360633 0.31882205 0.38510369 0.57849570 0.36464380 0.58010420 0.26900340 0.52527213 0.16602336 0.29646464 0.51235755 0.33467821 0.18032354 0.56341646 0.13031648 0.12049643 0.59878078 0.25170963 0.61597020 0.58105520 0.34948165 0.63797235 0.49809799 0.48348654 0.65119959 0.71247910 0.35162706 0.70288312 0.76475799 0.47777103 0.38267808 0.47854102 0.38156791 0.33312679 0.46204956 0.54970707 0.45909566 0.55661543 0.34691050 0.60317593 0.36802750 0.47360364 0.61367686 0.38342534 0.66708774 0.61862672 0.25611096 0.34781285 0.19089017 0.50057268 0.36408363 0.21037507 0.58005289 0.32977018 0.24351713 0.54544236 0.13523088 0.24931856 0.37598613 0.32263223 0.28618709 0.37994366 0.23009869 0.22769562 0.38192669 0.21216526 0.09774847 0.46419206 0.15686264 0.10872650 0.44025309 0.26911763 0.14666337 0.41815691 0.18331568 0.16181788 0.58660665 0.08721786 0.09209955 0.58642540 0.27768919 0.36430280 0.56140478 0.25004699 0.34676856 0.60022418 0.40092682 0.46107743 0.42446806 0.39323053 0.43918841 0.45960030 0.24394768 0.33080657 0.37514647 0.42403952 0.40175066 0.39001680 0.50359327 0.30150862 0.47855591 0.53877859 0.34909378 0.49249296 0.59368554 0.48192992 0.57158910 0.30093184 0.46496064 0.57884522 0.40680604 0.65358189 0.63819732 0.58009132 0.69175646 0.61794822 0.49455094 0.62822083 0.62344604 0.32759594 0.56117858 0.56900898 0.58040106 0.53898883 0.54198231 0.47644298 0.54661726 0.62886399 0.49734346 0.60697976 0.82419402 0.47748206 0.60979842 0.77928199 0.57984510 0.57567629 0.74961558 0.49172349 0.65909400 0.74994804 0.31368813 0.70328297 0.79973666 0.52248682 0.66004509 0.41512200 0.35878282 0.68771607 0.39977169 0.51036450 0.54182159 0.28682375 0.41795549 0.57544466 0.36163552 0.30552129 0.54126534 0.41400138 0.58632398 0.56132735 0.29518221 0.59178032 0.62027045 0.43202494 0.68193640 0.64072557 0.35437110 0.68019482 0.64322001 0.26716322 0.30348565 0.62815011 0.21828717 0.38896949 position of ions in cartesian coordinates (Angst): 6.07496550 10.58440200 4.58437500 7.63430730 7.98042280 3.85252095 3.72779310 9.15932540 3.10379115 19.73027700 12.73354980 7.60515375 16.83213060 11.57837480 7.62349215 18.23224470 15.47543540 7.60340355 7.69262220 9.84396820 3.95766615 4.67446770 10.75302940 3.36959940 10.43743410 10.82749580 5.09826630 13.11297240 9.53834320 5.11079775 10.86882690 8.48605560 6.96410970 18.54576600 11.45626760 6.88706880 19.65891480 14.46579960 6.93163500 19.45610220 8.40436420 6.83331750 17.50818990 6.37644100 5.77655535 17.35487100 7.29287600 8.70156300 8.07010200 10.50544260 2.49035040 8.89393920 10.24715100 5.02017315 5.40970620 11.26832920 1.95474720 3.61489290 11.97561560 3.77564445 18.47910600 11.62110400 5.24222475 19.13917050 9.96195980 7.25229810 19.53598770 14.24958200 5.27440590 21.08649360 15.29515980 7.16656545 11.48034240 9.57082040 5.72351865 9.99380370 9.24099120 8.24560605 13.77286980 11.13230860 5.20365750 18.09527790 7.36055000 7.10405460 18.41030580 7.66850680 10.00631610 18.55880160 5.12221920 5.21719275 5.72670510 10.01145360 5.46125445 6.31125210 11.60105780 4.94655270 7.30551390 10.90884720 2.02846320 7.47955680 7.51972260 4.83948345 8.58561270 7.59887320 3.45148035 6.83086860 7.63853380 3.18247890 2.93245410 9.28384120 2.35293960 3.26179500 8.80506180 4.03676445 4.39990110 8.36313820 2.74973520 4.85453640 11.73213300 1.30826790 2.76298650 11.72850800 4.16533785 10.92908400 11.22809560 3.75070485 10.40305680 12.00448360 6.01390230 13.83232290 8.48936120 5.89845795 13.17565230 9.19200600 3.65921520 9.92419710 7.50292940 6.36059280 12.05251980 7.80033600 7.55389905 9.04525860 9.57111820 8.08167885 10.47281340 9.84985920 8.90528310 14.45789760 11.43178200 4.51397760 13.94881920 11.57690440 6.10209060 19.60745670 12.76394640 8.70136980 20.75269380 12.35896440 7.41826410 18.84662490 12.46892080 4.91393910 16.83535740 11.38017960 8.70601590 16.16966490 10.83964620 7.14664470 16.39851780 12.57727980 7.46015190 18.20939280 16.48388040 7.16223090 18.29395260 15.58563980 8.69767650 17.27028870 14.99231160 7.37585235 19.77282000 14.99896080 4.70532195 21.09848910 15.99473320 7.83730230 19.80135270 8.30244000 5.38174230 20.63148210 7.99543380 7.65546750 16.25464770 5.73647500 6.26933235 17.26333980 7.23271040 4.58281935 16.23796020 8.28002760 8.79485970 16.83982050 5.90364420 8.87670480 18.60811350 8.64049880 10.22904600 19.22176710 7.08742200 10.20292230 19.29660030 5.34326440 4.55228475 18.84450330 4.36574340 5.83454235 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 563000. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7968. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2378 Maximum index for augmentation-charges 1420 (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) : 0.1447323E+04 (-0.4419411E+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 = 13801.15453129 -Hartree energ DENC = -19319.69913227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72946611 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02362699 eigenvalues EBANDS = -1103.73586173 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.32258257 eV energy without entropy = 1447.29895558 energy(sigma->0) = 1447.31470691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223152E+04 (-0.1145995E+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 = 13801.15453129 -Hartree energ DENC = -19319.69913227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72946611 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03584290 eigenvalues EBANDS = -2326.89991146 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.17074876 eV energy without entropy = 224.13490585 energy(sigma->0) = 224.15880112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5872691E+03 (-0.5838352E+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 = 13801.15453129 -Hartree energ DENC = -19319.69913227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72946611 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03460375 eigenvalues EBANDS = -2914.16779064 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.09836958 eV energy without entropy = -363.13297333 energy(sigma->0) = -363.10990416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7042767E+02 (-0.7015213E+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 = 13801.15453129 -Hartree energ DENC = -19319.69913227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72946611 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03917146 eigenvalues EBANDS = -2984.60002773 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.52603896 eV energy without entropy = -433.56521042 energy(sigma->0) = -433.53909611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1572085E+01 (-0.1569590E+01) number of electron 184.0000057 magnetization augmentation part 8.2870739 magnetization Broyden mixing: rms(total) = 0.42615E+01 rms(broyden)= 0.42590E+01 rms(prec ) = 0.44217E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.15453129 -Hartree energ DENC = -19319.69913227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72946611 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03938358 eigenvalues EBANDS = -2986.17232531 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.09812442 eV energy without entropy = -435.13750800 energy(sigma->0) = -435.11125228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4599507E+02 (-0.1480958E+02) number of electron 184.0000042 magnetization augmentation part 6.3929546 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= 1.1508 1.1508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.15453129 -Hartree energ DENC = -19748.56788763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.04707831 PAW double counting = 10122.49067777 -9977.00051048 entropy T*S EENTRO = 0.04805463 eigenvalues EBANDS = -2531.51670352 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.10305404 eV energy without entropy = -389.15110866 energy(sigma->0) = -389.11907225 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3473873E+01 (-0.1351461E+01) number of electron 184.0000040 magnetization augmentation part 6.1001525 magnetization Broyden mixing: rms(total) = 0.10404E+01 rms(broyden)= 0.10401E+01 rms(prec ) = 0.10656E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2882 1.2882 1.2882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.15453129 -Hartree energ DENC = -19891.41177270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.26936592 PAW double counting = 15017.21914382 -14872.45013166 entropy T*S EENTRO = 0.02821530 eigenvalues EBANDS = -2392.68023881 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.62918125 eV energy without entropy = -385.65739655 energy(sigma->0) = -385.63858635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1477228E+01 (-0.2118264E+00) number of electron 184.0000041 magnetization augmentation part 6.1969053 magnetization Broyden mixing: rms(total) = 0.43257E+00 rms(broyden)= 0.43249E+00 rms(prec ) = 0.45216E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4749 2.2741 1.0753 1.0753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.15453129 -Hartree energ DENC = -19964.53130989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.25787444 PAW double counting = 17233.88892145 -17089.32957257 entropy T*S EENTRO = 0.03988709 eigenvalues EBANDS = -2321.87399042 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.15195301 eV energy without entropy = -384.19184011 energy(sigma->0) = -384.16524871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5429369E+00 (-0.1704888E+00) number of electron 184.0000041 magnetization augmentation part 6.1682570 magnetization Broyden mixing: rms(total) = 0.13660E+00 rms(broyden)= 0.13644E+00 rms(prec ) = 0.15523E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3071 2.2903 1.0822 0.9280 0.9280 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.15453129 -Hartree energ DENC = -20047.38971150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.46783857 PAW double counting = 18919.92215122 -18775.67212447 entropy T*S EENTRO = 0.02398051 eigenvalues EBANDS = -2242.35738732 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60901612 eV energy without entropy = -383.63299663 energy(sigma->0) = -383.61700962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.6855925E-01 (-0.2969740E-01) number of electron 184.0000041 magnetization augmentation part 6.1603490 magnetization Broyden mixing: rms(total) = 0.10550E+00 rms(broyden)= 0.10530E+00 rms(prec ) = 0.12239E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1882 2.3082 1.0838 1.0367 0.7562 0.7562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.15453129 -Hartree energ DENC = -20063.59976247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.88679553 PAW double counting = 18979.33563444 -18835.05488118 entropy T*S EENTRO = 0.03444080 eigenvalues EBANDS = -2226.53892088 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54045687 eV energy without entropy = -383.57489767 energy(sigma->0) = -383.55193714 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2129330E-01 (-0.2818750E-01) number of electron 184.0000041 magnetization augmentation part 6.1557157 magnetization Broyden mixing: rms(total) = 0.99813E-01 rms(broyden)= 0.99609E-01 rms(prec ) = 0.11736E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1734 2.2449 1.3238 1.0938 1.0938 0.9117 0.3725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.15453129 -Hartree energ DENC = -20072.48017478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.09096663 PAW double counting = 19002.04948373 -18857.74501419 entropy T*S EENTRO = 0.03994634 eigenvalues EBANDS = -2217.87060818 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51916357 eV energy without entropy = -383.55910991 energy(sigma->0) = -383.53247901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2551246E-01 (-0.2334856E-01) number of electron 184.0000040 magnetization augmentation part 6.1594825 magnetization Broyden mixing: rms(total) = 0.92247E-01 rms(broyden)= 0.91974E-01 rms(prec ) = 0.10578E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1235 2.0938 1.8443 1.0624 1.0624 0.7366 0.7366 0.3285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.15453129 -Hartree energ DENC = -20087.00906119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.31357093 PAW double counting = 18983.53047031 -18839.16797487 entropy T*S EENTRO = 0.04556884 eigenvalues EBANDS = -2203.60246201 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49365111 eV energy without entropy = -383.53921995 energy(sigma->0) = -383.50884072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1650374E-01 (-0.1864475E-01) number of electron 184.0000041 magnetization augmentation part 6.1545397 magnetization Broyden mixing: rms(total) = 0.69704E-01 rms(broyden)= 0.69405E-01 rms(prec ) = 0.82551E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1090 2.1462 2.1462 1.0943 1.0943 0.7623 0.7623 0.4332 0.4332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.15453129 -Hartree energ DENC = -20096.78584352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.49769668 PAW double counting = 18977.10625025 -18832.72150721 entropy T*S EENTRO = 0.04590576 eigenvalues EBANDS = -2194.01588621 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47714737 eV energy without entropy = -383.52305313 energy(sigma->0) = -383.49244929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1304770E-01 (-0.2260402E-02) number of electron 184.0000040 magnetization augmentation part 6.1528657 magnetization Broyden mixing: rms(total) = 0.32637E-01 rms(broyden)= 0.32430E-01 rms(prec ) = 0.43473E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2130 2.6318 2.6318 1.1012 1.1012 0.8942 0.8942 0.8713 0.3955 0.3955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.15453129 -Hartree energ DENC = -20109.32301978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70814092 PAW double counting = 18971.39114127 -18826.97842891 entropy T*S EENTRO = 0.04390973 eigenvalues EBANDS = -2181.70207977 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46409966 eV energy without entropy = -383.50800940 energy(sigma->0) = -383.47873624 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2277810E-02 (-0.1338150E-02) number of electron 184.0000040 magnetization augmentation part 6.1506496 magnetization Broyden mixing: rms(total) = 0.20688E-01 rms(broyden)= 0.20636E-01 rms(prec ) = 0.27895E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2173 2.9309 2.6095 1.1415 1.1415 1.0789 0.9241 0.9241 0.6030 0.4100 0.4100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.15453129 -Hartree energ DENC = -20127.86602512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.97720255 PAW double counting = 18947.36412519 -18802.91461126 entropy T*S EENTRO = 0.04530084 eigenvalues EBANDS = -2163.46405093 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46182185 eV energy without entropy = -383.50712269 energy(sigma->0) = -383.47692213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6054527E-02 (-0.6267662E-03) number of electron 184.0000040 magnetization augmentation part 6.1492098 magnetization Broyden mixing: rms(total) = 0.19545E-01 rms(broyden)= 0.19528E-01 rms(prec ) = 0.24865E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2358 3.3912 2.5458 1.1911 1.1911 0.9986 0.9986 0.9822 0.7461 0.7461 0.4017 0.4017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.15453129 -Hartree energ DENC = -20135.40177513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05580373 PAW double counting = 18933.43818358 -18788.98315276 entropy T*S EENTRO = 0.04754422 eigenvalues EBANDS = -2156.02071690 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46787638 eV energy without entropy = -383.51542060 energy(sigma->0) = -383.48372445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7643673E-02 (-0.2894617E-03) number of electron 184.0000041 magnetization augmentation part 6.1488541 magnetization Broyden mixing: rms(total) = 0.16897E-01 rms(broyden)= 0.16839E-01 rms(prec ) = 0.20720E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2315 3.6002 2.5234 1.2621 1.2621 1.1675 1.0193 1.0193 0.7409 0.7409 0.6300 0.4061 0.4061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.15453129 -Hartree energ DENC = -20142.53063659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10625663 PAW double counting = 18916.76427460 -18772.30115922 entropy T*S EENTRO = 0.05012216 eigenvalues EBANDS = -2148.96061451 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47552005 eV energy without entropy = -383.52564221 energy(sigma->0) = -383.49222744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.6574879E-02 (-0.2877083E-03) number of electron 184.0000041 magnetization augmentation part 6.1482486 magnetization Broyden mixing: rms(total) = 0.11995E-01 rms(broyden)= 0.11976E-01 rms(prec ) = 0.14987E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2822 3.8169 2.5559 1.7686 1.3483 1.0694 1.0694 0.9945 0.9945 0.8198 0.8198 0.6021 0.4050 0.4050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.15453129 -Hartree energ DENC = -20146.70527196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13393744 PAW double counting = 18913.81996768 -18769.35738384 entropy T*S EENTRO = 0.05076344 eigenvalues EBANDS = -2144.82034457 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48209493 eV energy without entropy = -383.53285837 energy(sigma->0) = -383.49901608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.8480491E-02 (-0.3440252E-03) number of electron 184.0000041 magnetization augmentation part 6.1484666 magnetization Broyden mixing: rms(total) = 0.14707E-01 rms(broyden)= 0.14672E-01 rms(prec ) = 0.16361E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2381 3.9838 2.4917 1.7819 0.8263 0.8263 1.1454 1.1454 0.9839 0.9839 0.8625 0.8625 0.6296 0.4052 0.4052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.15453129 -Hartree energ DENC = -20150.50250161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14582691 PAW double counting = 18913.94332294 -18769.48035474 entropy T*S EENTRO = 0.04930895 eigenvalues EBANDS = -2141.04241476 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49057542 eV energy without entropy = -383.53988438 energy(sigma->0) = -383.50701174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2788400E-03 (-0.2962084E-03) number of electron 184.0000041 magnetization augmentation part 6.1486810 magnetization Broyden mixing: rms(total) = 0.93980E-02 rms(broyden)= 0.93662E-02 rms(prec ) = 0.11388E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2901 4.5634 2.4553 2.4553 1.0189 1.0189 1.1158 1.1158 1.1102 0.8284 0.8284 0.7857 0.7857 0.4050 0.4050 0.4604 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.15453129 -Hartree energ DENC = -20151.04711034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15480757 PAW double counting = 18912.94036242 -18768.47658598 entropy T*S EENTRO = 0.05048817 eigenvalues EBANDS = -2140.50849531 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49029658 eV energy without entropy = -383.54078476 energy(sigma->0) = -383.50712598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7257333E-02 (-0.6761652E-04) number of electron 184.0000041 magnetization augmentation part 6.1482888 magnetization Broyden mixing: rms(total) = 0.82869E-02 rms(broyden)= 0.82835E-02 rms(prec ) = 0.95602E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3402 5.3019 2.6599 2.3716 1.3309 1.2455 1.2455 1.0049 1.0049 0.7677 0.7677 0.8857 0.8857 0.4053 0.4053 0.6368 0.5244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.15453129 -Hartree energ DENC = -20154.24223507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16644157 PAW double counting = 18915.01060798 -18770.54710669 entropy T*S EENTRO = 0.05015195 eigenvalues EBANDS = -2137.33165054 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49755392 eV energy without entropy = -383.54770587 energy(sigma->0) = -383.51427123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4551371E-02 (-0.5809256E-04) number of electron 184.0000041 magnetization augmentation part 6.1482851 magnetization Broyden mixing: rms(total) = 0.43216E-02 rms(broyden)= 0.42914E-02 rms(prec ) = 0.51345E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3522 5.7044 2.7442 2.3786 1.3584 1.3584 1.3539 1.0646 1.0646 0.7969 0.7969 0.8649 0.8649 0.6523 0.6523 0.4053 0.4053 0.5214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.15453129 -Hartree energ DENC = -20155.71794538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16605988 PAW double counting = 18915.25692817 -18770.79234228 entropy T*S EENTRO = 0.04979151 eigenvalues EBANDS = -2135.86083407 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50210529 eV energy without entropy = -383.55189679 energy(sigma->0) = -383.51870246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3905775E-02 (-0.2177755E-04) number of electron 184.0000041 magnetization augmentation part 6.1481318 magnetization Broyden mixing: rms(total) = 0.44938E-02 rms(broyden)= 0.44899E-02 rms(prec ) = 0.50908E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4255 6.4271 3.0848 2.4701 1.8714 1.2334 1.2334 1.1977 1.1977 0.7568 0.7568 0.9079 0.9079 0.9565 0.4053 0.4053 0.6512 0.6512 0.5442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.15453129 -Hartree energ DENC = -20156.53428395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16359453 PAW double counting = 18917.34968881 -18772.88494322 entropy T*S EENTRO = 0.04984330 eigenvalues EBANDS = -2135.04614741 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50601106 eV energy without entropy = -383.55585436 energy(sigma->0) = -383.52262550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3863505E-02 (-0.2000029E-04) number of electron 184.0000041 magnetization augmentation part 6.1482020 magnetization Broyden mixing: rms(total) = 0.35758E-02 rms(broyden)= 0.35660E-02 rms(prec ) = 0.39749E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4591 7.2431 3.3353 2.2583 2.2583 1.2796 1.2796 1.2398 1.0841 1.0841 0.7609 0.7609 0.8811 0.8811 0.4053 0.4053 0.6778 0.6778 0.6681 0.5421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.15453129 -Hartree energ DENC = -20157.27945748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15936568 PAW double counting = 18920.71483532 -18776.24930413 entropy T*S EENTRO = 0.04982356 eigenvalues EBANDS = -2134.30137439 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50987457 eV energy without entropy = -383.55969813 energy(sigma->0) = -383.52648242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1263725E-02 (-0.7222930E-05) number of electron 184.0000041 magnetization augmentation part 6.1482382 magnetization Broyden mixing: rms(total) = 0.25618E-02 rms(broyden)= 0.25562E-02 rms(prec ) = 0.28548E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4517 7.4836 3.3869 2.2597 2.2597 1.3375 1.3375 1.3181 1.0609 1.0609 0.7960 0.7960 0.8375 0.8375 0.7932 0.7932 0.6678 0.6678 0.4053 0.4053 0.5298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.15453129 -Hartree energ DENC = -20157.54216158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15693033 PAW double counting = 18920.03265216 -18775.56645631 entropy T*S EENTRO = 0.04984829 eigenvalues EBANDS = -2134.03818807 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51113829 eV energy without entropy = -383.56098659 energy(sigma->0) = -383.52775439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7448433E-03 (-0.4782245E-05) number of electron 184.0000041 magnetization augmentation part 6.1481858 magnetization Broyden mixing: rms(total) = 0.14028E-02 rms(broyden)= 0.13978E-02 rms(prec ) = 0.16052E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4808 7.5703 3.7403 2.3720 2.3720 1.4235 1.4235 1.2663 1.1275 1.1275 0.7865 0.7865 0.9297 0.9297 0.8706 0.8706 0.7324 0.7119 0.7119 0.4053 0.4053 0.5335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.15453129 -Hartree energ DENC = -20157.61556701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15593421 PAW double counting = 18919.57207204 -18775.10572018 entropy T*S EENTRO = 0.04999210 eigenvalues EBANDS = -2133.96483119 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51188314 eV energy without entropy = -383.56187524 energy(sigma->0) = -383.52854717 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1106641E-02 (-0.5779848E-05) number of electron 184.0000041 magnetization augmentation part 6.1480922 magnetization Broyden mixing: rms(total) = 0.16892E-02 rms(broyden)= 0.16856E-02 rms(prec ) = 0.18457E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5355 7.9429 4.3343 2.4686 2.4686 2.2464 1.2748 1.2748 1.1663 1.0811 1.0811 0.8188 0.8188 0.9100 0.9100 0.7768 0.7768 0.7151 0.6860 0.6860 0.4053 0.4053 0.5326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.15453129 -Hartree energ DENC = -20157.64841903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15371857 PAW double counting = 18920.03138619 -18775.56516713 entropy T*S EENTRO = 0.05004804 eigenvalues EBANDS = -2133.93079329 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51298978 eV energy without entropy = -383.56303782 energy(sigma->0) = -383.52967246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.5014581E-03 (-0.2771822E-05) number of electron 184.0000041 magnetization augmentation part 6.1480330 magnetization Broyden mixing: rms(total) = 0.10507E-02 rms(broyden)= 0.10482E-02 rms(prec ) = 0.11464E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5363 8.0849 4.8261 2.4754 2.4754 1.8758 1.4549 1.3036 1.3036 1.0659 0.9777 0.9777 0.8482 0.8482 0.7944 0.7944 0.8832 0.8159 0.8159 0.4053 0.4053 0.6847 0.6847 0.5330 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.15453129 -Hartree energ DENC = -20157.70673968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15283480 PAW double counting = 18919.80985595 -18775.34378271 entropy T*S EENTRO = 0.04998148 eigenvalues EBANDS = -2133.87187796 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51349123 eV energy without entropy = -383.56347271 energy(sigma->0) = -383.53015173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.1518223E-03 (-0.8253731E-06) number of electron 184.0000041 magnetization augmentation part 6.1480668 magnetization Broyden mixing: rms(total) = 0.50696E-03 rms(broyden)= 0.50222E-03 rms(prec ) = 0.56941E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5540 8.1648 5.0493 2.5492 2.5492 1.9290 1.9290 1.3157 1.3157 1.0123 1.0123 0.8050 0.8050 0.8403 0.8403 0.9732 0.9732 0.8742 0.8742 0.4053 0.4053 0.7484 0.6956 0.6956 0.5330 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.15453129 -Hartree energ DENC = -20157.72187830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15247625 PAW double counting = 18919.80321606 -18775.33714977 entropy T*S EENTRO = 0.04996716 eigenvalues EBANDS = -2133.85651133 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51364306 eV energy without entropy = -383.56361021 energy(sigma->0) = -383.53029878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1295316E-03 (-0.4678080E-06) number of electron 184.0000041 magnetization augmentation part 6.1480812 magnetization Broyden mixing: rms(total) = 0.22311E-03 rms(broyden)= 0.22186E-03 rms(prec ) = 0.27099E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5712 8.3248 5.2873 2.8586 2.6596 1.9871 1.9871 1.3185 1.3185 1.0887 1.0887 0.8090 0.8090 0.8209 0.8209 0.9964 0.9964 0.9202 0.9202 0.4053 0.4053 0.7034 0.7034 0.7593 0.7593 0.5331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.15453129 -Hartree energ DENC = -20157.75599525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15252894 PAW double counting = 18919.49441269 -18775.02845986 entropy T*S EENTRO = 0.04996513 eigenvalues EBANDS = -2133.82246111 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51377259 eV energy without entropy = -383.56373771 energy(sigma->0) = -383.53042763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.8840848E-04 (-0.3300511E-06) number of electron 184.0000041 magnetization augmentation part 6.1480909 magnetization Broyden mixing: rms(total) = 0.26489E-03 rms(broyden)= 0.26472E-03 rms(prec ) = 0.29365E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5842 8.4267 5.6359 3.0891 2.3480 2.3480 1.6720 1.6720 1.2869 1.0744 1.0744 1.1063 1.1063 0.9876 0.9876 0.8070 0.8070 0.8326 0.8326 0.4053 0.4053 0.8092 0.8092 0.7386 0.6971 0.6971 0.5331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.15453129 -Hartree energ DENC = -20157.77722117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15269412 PAW double counting = 18919.25451966 -18774.78853975 entropy T*S EENTRO = 0.04996734 eigenvalues EBANDS = -2133.80151808 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51386100 eV energy without entropy = -383.56382834 energy(sigma->0) = -383.53051678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3276096E-04 (-0.1230715E-06) number of electron 184.0000041 magnetization augmentation part 6.1480941 magnetization Broyden mixing: rms(total) = 0.17297E-03 rms(broyden)= 0.17269E-03 rms(prec ) = 0.19250E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5990 8.5131 5.7616 3.2350 2.4423 2.0955 2.0955 1.5437 1.5437 1.2467 1.2467 1.1307 1.1307 0.9995 0.9995 0.8089 0.8089 0.8214 0.8214 0.4053 0.4053 0.8148 0.8148 0.7792 0.7792 0.6985 0.6985 0.5330 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.15453129 -Hartree energ DENC = -20157.78195004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15269402 PAW double counting = 18919.38132558 -18774.91530684 entropy T*S EENTRO = 0.04996679 eigenvalues EBANDS = -2133.79686015 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51389376 eV energy without entropy = -383.56386055 energy(sigma->0) = -383.53054936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3005460E-04 (-0.1293421E-06) number of electron 184.0000041 magnetization augmentation part 6.1481000 magnetization Broyden mixing: rms(total) = 0.22633E-03 rms(broyden)= 0.22589E-03 rms(prec ) = 0.25530E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6357 8.7041 6.1185 3.5413 2.5567 2.3779 2.3779 1.5752 1.5752 1.2195 1.2195 1.0370 1.0370 1.1007 1.1007 0.8084 0.8084 0.8225 0.8225 0.8862 0.8862 0.4053 0.4053 0.8942 0.7908 0.7908 0.7022 0.7022 0.5331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.15453129 -Hartree energ DENC = -20157.78573810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15267118 PAW double counting = 18919.46471191 -18774.99866199 entropy T*S EENTRO = 0.04997882 eigenvalues EBANDS = -2133.79312251 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51392381 eV energy without entropy = -383.56390263 energy(sigma->0) = -383.53058342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1490334E-04 (-0.7428140E-07) number of electron 184.0000041 magnetization augmentation part 6.1480946 magnetization Broyden mixing: rms(total) = 0.10927E-03 rms(broyden)= 0.10907E-03 rms(prec ) = 0.12310E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6380 8.7910 6.3985 3.7536 2.3753 2.3753 2.1360 1.6938 1.4458 1.4458 1.3281 1.3281 1.0475 1.0475 0.8087 0.8087 1.1271 0.8183 0.8183 0.4053 0.4053 0.9156 0.9156 0.8946 0.8502 0.8502 0.7805 0.7018 0.7018 0.5331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.15453129 -Hartree energ DENC = -20157.79153683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15267090 PAW double counting = 18919.44335487 -18774.97734114 entropy T*S EENTRO = 0.04997102 eigenvalues EBANDS = -2133.78729441 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51393872 eV energy without entropy = -383.56390973 energy(sigma->0) = -383.53059572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.8502164E-05 (-0.4960955E-07) number of electron 184.0000041 magnetization augmentation part 6.1480946 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.15453129 -Hartree energ DENC = -20157.79412531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15269291 PAW double counting = 18919.47561650 -18775.00959877 entropy T*S EENTRO = 0.04996307 eigenvalues EBANDS = -2133.78473250 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51394722 eV energy without entropy = -383.56391029 energy(sigma->0) = -383.53060158 -------------------------------------------------------------------------------------------------------- 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 -57.5922 2 -57.4273 3 -57.9727 4 -57.6490 5 -57.5674 6 -58.0262 7 -93.0734 8 -93.5280 9 -93.0582 10 -92.7934 11 -92.7830 12 -93.1761 13 -93.5760 14 -93.1405 15 -92.8332 16 -92.8036 17 -79.3745 18 -79.7210 19 -80.4375 20 -80.2504 21 -79.4986 22 -79.8101 23 -80.5027 24 -80.2914 25 -71.9853 26 -72.2367 27 -72.2550 28 -71.9494 29 -72.1630 30 -72.3429 31 -41.7074 32 -41.6149 33 -43.4204 34 -41.2254 35 -41.1809 36 -41.2843 37 -41.7702 38 -41.8052 39 -41.7416 40 -44.7601 41 -44.6961 42 -39.7630 43 -39.7366 44 -39.7006 45 -39.7712 46 -39.7291 47 -39.8107 48 -42.9273 49 -42.9471 50 -42.9281 51 -42.9658 52 -41.7671 53 -41.6773 54 -43.5348 55 -41.3705 56 -41.3080 57 -41.4463 58 -41.8209 59 -41.8508 60 -41.7996 61 -44.8247 62 -44.7330 63 -39.9199 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 5065.57333 3577.13125 5158.43708 590.46551 -452.95635 1366.29042 Hartree 7063.38932 5704.91766 7389.49288 492.08806 -379.77314 1323.28685 E(xc) -723.81980 -724.03669 -723.85939 0.27842 -0.29837 -0.11344 Local -14120.86002-11270.94222-14514.94824 -1074.61614 811.00532 -2691.37325 n-local -65.34860 -63.01928 -64.66006 0.02382 -0.27889 -1.22301 augment 10.97377 10.20914 10.07393 -0.35740 1.46988 -0.06160 Kinetic 2746.07678 2741.91903 2721.44098 -7.68446 20.74964 3.23223 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.2524753 -11.0583650 -11.2600842 0.1978080 -0.0819121 0.0382009 in kB -2.0031623 -1.9686069 -2.0045169 0.0352137 -0.0145820 0.0068005 external PRESSURE = -1.9920953 kB Pullay 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-.200E-03 -.795E-04 -.749E+02 0.569E+02 -.445E+02 0.806E+02 -.610E+02 0.459E+02 -.567E+01 0.413E+01 -.147E+01 -.165E-03 0.120E-03 -.941E-04 -.695E+02 0.113E+02 0.646E+02 0.746E+02 -.979E+01 -.694E+02 -.514E+01 -.153E+01 0.478E+01 -.667E-04 0.232E-05 0.111E-03 -.344E+02 0.828E+02 -.331E+02 0.363E+02 -.882E+02 0.374E+02 -.195E+01 0.540E+01 -.431E+01 -.232E-04 0.126E-03 -.438E-04 ----------------------------------------------------------------------------------------------- 0.397E+02 -.588E+02 -.318E+02 0.206E-12 0.426E-13 -.178E-12 -.397E+02 0.588E+02 0.318E+02 0.137E-02 -.249E-02 0.113E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.07497 10.58440 4.58437 0.012248 -0.004935 0.006009 7.63431 7.98042 3.85252 -0.005359 -0.008517 0.002663 3.72779 9.15933 3.10379 0.001748 0.004566 0.000461 19.73028 12.73355 7.60515 0.001438 0.000593 -0.000608 16.83213 11.57837 7.62349 -0.001827 0.000082 0.002969 18.23224 15.47544 7.60340 -0.004362 0.003545 -0.004795 7.69262 9.84397 3.95767 -0.000514 -0.014251 -0.012446 4.67447 10.75303 3.36960 0.003153 0.003489 -0.000092 10.43743 10.82750 5.09827 0.001667 0.006306 -0.007061 13.11297 9.53834 5.11080 0.005779 0.002396 -0.000083 10.86883 8.48606 6.96411 -0.002334 -0.008945 0.012544 18.54577 11.45627 6.88707 0.003867 0.004496 0.008384 19.65891 14.46580 6.93163 0.021008 0.014907 0.001679 19.45610 8.40436 6.83332 0.003118 0.000252 0.002487 17.50819 6.37644 5.77656 -0.008578 0.000059 0.007212 17.35487 7.29288 8.70156 0.006750 -0.002365 -0.007477 8.07010 10.50544 2.49035 0.010380 -0.005223 -0.008034 8.89394 10.24715 5.02017 -0.001670 0.000749 0.005588 5.40971 11.26833 1.95475 -0.007807 -0.003398 0.005454 3.61489 11.97562 3.77564 0.011291 0.005350 -0.002590 18.47911 11.62110 5.24222 -0.000043 0.005577 -0.001661 19.13917 9.96196 7.25230 0.002966 -0.004586 0.001645 19.53599 14.24958 5.27441 0.001670 -0.000869 -0.001948 21.08649 15.29516 7.16657 -0.002563 0.010350 0.004240 11.48034 9.57082 5.72352 0.003872 -0.006472 0.005002 9.99380 9.24099 8.24561 -0.010077 -0.001109 -0.004760 13.77287 11.13231 5.20366 -0.000524 0.007762 0.027562 18.09528 7.36055 7.10405 -0.005167 0.002912 0.012294 18.41031 7.66851 10.00632 -0.000391 -0.009095 0.000800 18.55880 5.12222 5.21719 -0.000926 0.011114 -0.013405 5.72671 10.01145 5.46125 -0.000266 0.007555 -0.001752 6.31125 11.60106 4.94655 -0.003782 -0.001886 -0.002922 7.30551 10.90885 2.02846 -0.007421 0.001189 -0.002946 7.47956 7.51972 4.83948 -0.003980 -0.002690 0.009437 8.58561 7.59887 3.45148 0.000823 0.001314 -0.002833 6.83087 7.63853 3.18248 -0.003654 -0.000658 -0.004160 2.93245 9.28384 2.35294 -0.001554 0.000375 -0.000373 3.26180 8.80506 4.03676 -0.003598 0.001489 0.000342 4.39990 8.36314 2.74974 -0.003263 -0.004566 -0.001414 4.85454 11.73213 1.30827 -0.003474 0.004125 -0.005137 2.76299 11.72851 4.16534 -0.009391 -0.007528 0.005368 10.92908 11.22810 3.75070 0.004593 0.002430 -0.002831 10.40306 12.00448 6.01390 -0.003625 0.001660 0.003283 13.83232 8.48936 5.89846 0.000932 -0.007380 0.002519 13.17565 9.19201 3.65922 -0.001014 -0.001325 -0.004489 9.92420 7.50293 6.36059 0.002218 -0.000033 -0.004828 12.05252 7.80034 7.55390 -0.001923 0.002910 -0.003903 9.04526 9.57112 8.08168 -0.000186 -0.008678 -0.006792 10.47281 9.84986 8.90528 0.005921 0.005256 0.005574 14.45790 11.43178 4.51398 0.016367 0.001465 -0.021697 13.94882 11.57690 6.10209 -0.003167 -0.008649 -0.003439 19.60746 12.76395 8.70137 -0.000430 0.004534 0.004253 20.75269 12.35896 7.41826 -0.001342 0.004358 -0.004671 18.84662 12.46892 4.91394 -0.001466 -0.008942 0.005309 16.83536 11.38018 8.70602 -0.001155 0.001661 -0.003720 16.16966 10.83965 7.14664 0.000540 -0.002944 0.004349 16.39852 12.57728 7.46015 -0.000180 -0.001928 0.000145 18.20939 16.48388 7.16223 0.000061 0.001747 0.001804 18.29395 15.58564 8.69768 0.003754 0.001483 -0.005813 17.27029 14.99231 7.37585 -0.008672 0.000385 0.000834 19.77282 14.99896 4.70532 0.004007 -0.001773 0.001814 21.09849 15.99473 7.83730 -0.004219 -0.004607 -0.003493 19.80135 8.30244 5.38174 0.001745 0.003019 0.005509 20.63148 7.99543 7.65547 -0.002428 0.001364 -0.000083 16.25465 5.73648 6.26933 0.002659 0.006450 -0.000140 17.26334 7.23271 4.58282 -0.000682 0.006141 -0.005498 16.23796 8.28003 8.79486 -0.001236 -0.008886 0.000719 16.83982 5.90364 8.87670 0.004231 -0.001391 -0.001768 18.60811 8.64050 10.22905 -0.002404 0.010024 -0.000770 19.22177 7.08742 10.20292 -0.004438 0.001223 -0.000649 19.29660 5.34326 4.55228 -0.007459 -0.002536 0.000581 18.84450 4.36574 5.83454 -0.000254 -0.010496 0.002249 ----------------------------------------------------------------------------------- total drift: 0.001416 -0.020404 -0.001100 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5139472178 eV energy without entropy= -383.5639102911 energy(sigma->0) = -383.53060158 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.493 0.013 2.178 5 0.672 1.504 0.017 2.194 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 1.948 9 0.677 0.961 0.266 1.905 10 0.678 0.984 0.238 1.900 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.335 1.960 13 0.672 0.959 0.318 1.949 14 0.673 0.966 0.274 1.914 15 0.679 0.981 0.236 1.896 16 0.679 0.979 0.236 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 2.944 0.010 4.199 25 0.974 2.194 0.006 3.174 26 0.964 2.234 0.014 3.211 27 0.964 2.235 0.014 3.213 28 0.975 2.195 0.006 3.175 29 0.961 2.241 0.014 3.216 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 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 0.151 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 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.77 3.03 91.90 total amount of memory used by VASP MPI-rank0 563000. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7968. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 696.971 User time (sec): 626.515 System time (sec): 70.456 Elapsed time (sec): 697.097 Maximum memory used (kb): 1305600. Average memory used (kb): N/A Minor page faults: 404454 Major page faults: 0 Voluntary context switches: 11872