vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 03:49:43 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.203 0.529 0.306- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.254 0.399 0.257- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.561 0.579 0.508- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.608 0.774 0.507- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.256 0.492 0.264- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.618 0.573 0.459- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.655 0.723 0.462- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.584 0.319 0.385- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.579 0.365 0.580- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.269 0.525 0.166- 33 0.98 7 1.65 18 0.296 0.512 0.335- 9 1.65 7 1.65 19 0.180 0.563 0.130- 40 0.97 8 1.68 20 0.121 0.599 0.252- 41 0.97 8 1.67 21 0.616 0.581 0.350- 54 0.98 12 1.65 22 0.638 0.498 0.484- 14 1.64 12 1.65 23 0.651 0.712 0.352- 61 0.97 13 1.68 24 0.703 0.765 0.478- 62 0.97 13 1.67 25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76 26 0.333 0.462 0.550- 48 1.02 49 1.02 11 1.73 27 0.459 0.557 0.347- 51 1.02 50 1.02 10 1.73 28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76 29 0.614 0.383 0.667- 70 1.02 69 1.02 16 1.72 30 0.619 0.256 0.348- 71 1.02 72 1.02 15 1.73 31 0.191 0.501 0.364- 1 1.10 32 0.210 0.580 0.330- 1 1.10 33 0.244 0.545 0.135- 17 0.98 34 0.249 0.376 0.323- 2 1.10 35 0.286 0.380 0.230- 2 1.10 36 0.228 0.382 0.212- 2 1.10 37 0.098 0.464 0.157- 3 1.10 38 0.109 0.440 0.269- 3 1.10 39 0.147 0.418 0.183- 3 1.10 40 0.162 0.587 0.087- 19 0.97 41 0.092 0.586 0.278- 20 0.97 42 0.364 0.561 0.250- 9 1.49 43 0.347 0.600 0.401- 9 1.49 44 0.461 0.424 0.393- 10 1.50 45 0.439 0.460 0.244- 10 1.49 46 0.331 0.375 0.424- 11 1.49 47 0.402 0.390 0.504- 11 1.49 48 0.301 0.479 0.539- 26 1.02 49 0.349 0.493 0.594- 26 1.02 50 0.482 0.572 0.301- 27 1.02 51 0.465 0.579 0.407- 27 1.02 52 0.654 0.638 0.580- 4 1.10 53 0.692 0.618 0.495- 4 1.10 54 0.628 0.623 0.328- 21 0.98 55 0.561 0.569 0.580- 5 1.10 56 0.539 0.542 0.476- 5 1.10 57 0.547 0.629 0.497- 5 1.10 58 0.607 0.824 0.477- 6 1.10 59 0.610 0.779 0.580- 6 1.10 60 0.576 0.750 0.492- 6 1.10 61 0.659 0.750 0.314- 23 0.97 62 0.703 0.800 0.523- 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) 0.202539350 0.529206170 0.305628330 0.254460930 0.398971010 0.256856340 0.124257840 0.457976590 0.206919750 0.657681260 0.636705810 0.507012390 0.561066330 0.578912980 0.508256690 0.607727400 0.773790510 0.506863510 0.256433790 0.492143080 0.263778940 0.155828260 0.537653270 0.224660300 0.347918330 0.541357900 0.339877120 0.437109680 0.476928460 0.340732550 0.362288910 0.424285900 0.464321480 0.618207100 0.572820110 0.459178770 0.655320260 0.723343070 0.462100220 0.648549400 0.420228290 0.455583570 0.583597290 0.318851090 0.385117040 0.578501750 0.364622180 0.580122320 0.269007940 0.525224690 0.165949620 0.296464040 0.512339490 0.334665710 0.180300100 0.563395990 0.130309120 0.120512210 0.598788600 0.251748780 0.615971790 0.581058020 0.349510440 0.637997910 0.498096260 0.483514770 0.651247050 0.712462680 0.351608840 0.702888310 0.764824690 0.477755590 0.382685400 0.478524820 0.381616020 0.333108900 0.462042680 0.549705420 0.459124800 0.556641940 0.346971740 0.603174370 0.368052930 0.473634740 0.613667110 0.383413300 0.667095440 0.618611680 0.256133830 0.347781080 0.190883940 0.500602520 0.364070530 0.210372390 0.580059800 0.329735510 0.243509300 0.545445360 0.135205110 0.249303880 0.375956040 0.322686060 0.286185470 0.379936570 0.230096450 0.227679420 0.381924720 0.212145720 0.097743670 0.464205150 0.156862540 0.108713160 0.440274190 0.269116670 0.146645370 0.418136310 0.183312660 0.161807730 0.586623940 0.087202710 0.092096280 0.586386370 0.277711630 0.364326470 0.561435010 0.250006180 0.346757260 0.600244980 0.400955700 0.461082010 0.424408290 0.393242640 0.439185880 0.459587750 0.243922720 0.330819690 0.375147290 0.424001020 0.401754730 0.390018220 0.503565830 0.301496430 0.478510780 0.538723370 0.349091230 0.492502880 0.593683940 0.481960180 0.571576900 0.300857410 0.464969880 0.578831850 0.406851880 0.653588110 0.638223680 0.580108380 0.691758010 0.617989990 0.494513930 0.628221250 0.623424160 0.327609350 0.561156920 0.569023290 0.580418550 0.538983810 0.541960160 0.476485600 0.546603190 0.628855030 0.497349710 0.606976940 0.824208790 0.477490180 0.609809180 0.779296690 0.579806300 0.575653190 0.749632050 0.491738520 0.659116490 0.749948370 0.313681830 0.703268330 0.799754360 0.522506370 0.660048710 0.415137920 0.358830990 0.687713650 0.399773900 0.510381460 0.541813900 0.286858700 0.417961840 0.575440670 0.361658560 0.305505640 0.541253300 0.413938160 0.586336000 0.561350350 0.295164640 0.591759650 0.620254010 0.432036660 0.681905570 0.640713150 0.354383990 0.680200820 0.643191710 0.267161680 0.303456140 0.628129130 0.218260910 0.388928410 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) 0.20253935 0.52920617 0.30562833 0.25446093 0.39897101 0.25685634 0.12425784 0.45797659 0.20691975 0.65768126 0.63670581 0.50701239 0.56106633 0.57891298 0.50825669 0.60772740 0.77379051 0.50686351 0.25643379 0.49214308 0.26377894 0.15582826 0.53765327 0.22466030 0.34791833 0.54135790 0.33987712 0.43710968 0.47692846 0.34073255 0.36228891 0.42428590 0.46432148 0.61820710 0.57282011 0.45917877 0.65532026 0.72334307 0.46210022 0.64854940 0.42022829 0.45558357 0.58359729 0.31885109 0.38511704 0.57850175 0.36462218 0.58012232 0.26900794 0.52522469 0.16594962 0.29646404 0.51233949 0.33466571 0.18030010 0.56339599 0.13030912 0.12051221 0.59878860 0.25174878 0.61597179 0.58105802 0.34951044 0.63799791 0.49809626 0.48351477 0.65124705 0.71246268 0.35160884 0.70288831 0.76482469 0.47775559 0.38268540 0.47852482 0.38161602 0.33310890 0.46204268 0.54970542 0.45912480 0.55664194 0.34697174 0.60317437 0.36805293 0.47363474 0.61366711 0.38341330 0.66709544 0.61861168 0.25613383 0.34778108 0.19088394 0.50060252 0.36407053 0.21037239 0.58005980 0.32973551 0.24350930 0.54544536 0.13520511 0.24930388 0.37595604 0.32268606 0.28618547 0.37993657 0.23009645 0.22767942 0.38192472 0.21214572 0.09774367 0.46420515 0.15686254 0.10871316 0.44027419 0.26911667 0.14664537 0.41813631 0.18331266 0.16180773 0.58662394 0.08720271 0.09209628 0.58638637 0.27771163 0.36432647 0.56143501 0.25000618 0.34675726 0.60024498 0.40095570 0.46108201 0.42440829 0.39324264 0.43918588 0.45958775 0.24392272 0.33081969 0.37514729 0.42400102 0.40175473 0.39001822 0.50356583 0.30149643 0.47851078 0.53872337 0.34909123 0.49250288 0.59368394 0.48196018 0.57157690 0.30085741 0.46496988 0.57883185 0.40685188 0.65358811 0.63822368 0.58010838 0.69175801 0.61798999 0.49451393 0.62822125 0.62342416 0.32760935 0.56115692 0.56902329 0.58041855 0.53898381 0.54196016 0.47648560 0.54660319 0.62885503 0.49734971 0.60697694 0.82420879 0.47749018 0.60980918 0.77929669 0.57980630 0.57565319 0.74963205 0.49173852 0.65911649 0.74994837 0.31368183 0.70326833 0.79975436 0.52250637 0.66004871 0.41513792 0.35883099 0.68771365 0.39977390 0.51038146 0.54181390 0.28685870 0.41796184 0.57544067 0.36165856 0.30550564 0.54125330 0.41393816 0.58633600 0.56135035 0.29516464 0.59175965 0.62025401 0.43203666 0.68190557 0.64071315 0.35438399 0.68020082 0.64319171 0.26716168 0.30345614 0.62812913 0.21826091 0.38892841 position of ions in cartesian coordinates (Angst): 6.07618050 10.58412340 4.58442495 7.63382790 7.97942020 3.85284510 3.72773520 9.15953180 3.10379625 19.73043780 12.73411620 7.60518585 16.83198990 11.57825960 7.62385035 18.23182200 15.47581020 7.60295265 7.69301370 9.84286160 3.95668410 4.67484780 10.75306540 3.36990450 10.43754990 10.82715800 5.09815680 13.11329040 9.53856920 5.11098825 10.86866730 8.48571800 6.96482220 18.54621300 11.45640220 6.88768155 19.65960780 14.46686140 6.93150330 19.45648200 8.40456580 6.83375355 17.50791870 6.37702180 5.77675560 17.35505250 7.29244360 8.70183480 8.07023820 10.50449380 2.48924430 8.89392120 10.24678980 5.01998565 5.40900300 11.26791980 1.95463680 3.61536630 11.97577200 3.77623170 18.47915370 11.62116040 5.24265660 19.13993730 9.96192520 7.25272155 19.53741150 14.24925360 5.27413260 21.08664930 15.29649380 7.16633385 11.48056200 9.57049640 5.72424030 9.99326700 9.24085360 8.24558130 13.77374400 11.13283880 5.20457610 18.09523110 7.36105860 7.10452110 18.41001330 7.66826600 10.00643160 18.55835040 5.12267660 5.21671620 5.72651820 10.01205040 5.46105795 6.31117170 11.60119600 4.94603265 7.30527900 10.90890720 2.02807665 7.47911640 7.51912080 4.84029090 8.58556410 7.59873140 3.45144675 6.83038260 7.63849440 3.18218580 2.93231010 9.28410300 2.35293810 3.26139480 8.80548380 4.03675005 4.39936110 8.36272620 2.74968990 4.85423190 11.73247880 1.30804065 2.76288840 11.72772740 4.16567445 10.92979410 11.22870020 3.75009270 10.40271780 12.00489960 6.01433550 13.83246030 8.48816580 5.89863960 13.17557640 9.19175500 3.65884080 9.92459070 7.50294580 6.36001530 12.05264190 7.80036440 7.55348745 9.04489290 9.57021560 8.08085055 10.47273690 9.85005760 8.90525910 14.45880540 11.43153800 4.51286115 13.94909640 11.57663700 6.10277820 19.60764330 12.76447360 8.70162570 20.75274030 12.35979980 7.41770895 18.84663750 12.46848320 4.91414025 16.83470760 11.38046580 8.70627825 16.16951430 10.83920320 7.14728400 16.39809570 12.57710060 7.46024565 18.20930820 16.48417580 7.16235270 18.29427540 15.58593380 8.69709450 17.26959570 14.99264100 7.37607780 19.77349470 14.99896740 4.70522745 21.09804990 15.99508720 7.83759555 19.80146130 8.30275840 5.38246485 20.63140950 7.99547800 7.65572190 16.25441700 5.73717400 6.26942760 17.26322010 7.23317120 4.58258460 16.23759900 8.27876320 8.79504000 16.84051050 5.90329280 8.87639475 18.60762030 8.64073320 10.22858355 19.22139450 7.08767980 10.20301230 19.29575130 5.34323360 4.55184210 18.84387390 4.36521820 5.83392615 -------------------------------------------------------------------------------------------------------- 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 563001. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7969. 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 2379 Maximum index for augmentation-charges 1421 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1447215E+04 (-0.4419304E+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 = 13799.49227296 -Hartree energ DENC = -19318.22889447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71861355 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02358807 eigenvalues EBANDS = -1103.64015568 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.21537660 eV energy without entropy = 1447.19178853 energy(sigma->0) = 1447.20751391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223092E+04 (-0.1145955E+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 = 13799.49227296 -Hartree energ DENC = -19318.22889447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71861355 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03559252 eigenvalues EBANDS = -2326.74380525 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.12373148 eV energy without entropy = 224.08813897 energy(sigma->0) = 224.11186731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5872082E+03 (-0.5837713E+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 = 13799.49227296 -Hartree energ DENC = -19318.22889447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71861355 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03423075 eigenvalues EBANDS = -2913.95063870 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.08446374 eV energy without entropy = -363.11869448 energy(sigma->0) = -363.09587398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7042879E+02 (-0.7015364E+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 = 13799.49227296 -Hartree energ DENC = -19318.22889447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71861355 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03921834 eigenvalues EBANDS = -2984.38441263 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.51325008 eV energy without entropy = -433.55246842 energy(sigma->0) = -433.52632286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1572327E+01 (-0.1569830E+01) number of electron 184.0000059 magnetization augmentation part 8.2864565 magnetization Broyden mixing: rms(total) = 0.42607E+01 rms(broyden)= 0.42583E+01 rms(prec ) = 0.44209E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.49227296 -Hartree energ DENC = -19318.22889447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71861355 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03939155 eigenvalues EBANDS = -2985.95691325 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.08557749 eV energy without entropy = -435.12496904 energy(sigma->0) = -435.09870801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4598327E+02 (-0.1480741E+02) number of electron 184.0000044 magnetization augmentation part 6.3924149 magnetization Broyden mixing: rms(total) = 0.20800E+01 rms(broyden)= 0.20792E+01 rms(prec ) = 0.21185E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1506 1.1506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.49227296 -Hartree energ DENC = -19747.02294182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.03310852 PAW double counting = 10120.99554871 -9975.50385952 entropy T*S EENTRO = 0.04854780 eigenvalues EBANDS = -2531.38668647 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.10230424 eV energy without entropy = -389.15085204 energy(sigma->0) = -389.11848684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3471504E+01 (-0.1357623E+01) number of electron 184.0000041 magnetization augmentation part 6.0996763 magnetization Broyden mixing: rms(total) = 0.10402E+01 rms(broyden)= 0.10400E+01 rms(prec ) = 0.10654E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2877 1.2877 1.2877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.49227296 -Hartree energ DENC = -19889.83239914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.25158631 PAW double counting = 15012.80280921 -14868.03112503 entropy T*S EENTRO = 0.02773022 eigenvalues EBANDS = -2392.58338029 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.63080016 eV energy without entropy = -385.65853038 energy(sigma->0) = -385.64004357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1477855E+01 (-0.2129168E+00) number of electron 184.0000042 magnetization augmentation part 6.1962536 magnetization Broyden mixing: rms(total) = 0.43328E+00 rms(broyden)= 0.43320E+00 rms(prec ) = 0.45288E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4745 2.2737 1.0750 1.0750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.49227296 -Hartree energ DENC = -19962.93321697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.23881849 PAW double counting = 17226.82644870 -17082.26432747 entropy T*S EENTRO = 0.03957450 eigenvalues EBANDS = -2321.79422085 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.15294504 eV energy without entropy = -384.19251955 energy(sigma->0) = -384.16613654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5419964E+00 (-0.1750216E+00) number of electron 184.0000042 magnetization augmentation part 6.1678692 magnetization Broyden mixing: rms(total) = 0.13693E+00 rms(broyden)= 0.13677E+00 rms(prec ) = 0.15539E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3064 2.2902 1.0825 0.9264 0.9264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.49227296 -Hartree energ DENC = -20045.77055054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.44867823 PAW double counting = 18913.97798793 -18769.72517764 entropy T*S EENTRO = 0.02289579 eigenvalues EBANDS = -2242.29876100 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61094868 eV energy without entropy = -383.63384447 energy(sigma->0) = -383.61858061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.7215641E-01 (-0.2609168E-01) number of electron 184.0000042 magnetization augmentation part 6.1600070 magnetization Broyden mixing: rms(total) = 0.10326E+00 rms(broyden)= 0.10309E+00 rms(prec ) = 0.12011E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1956 2.3085 1.0882 1.0353 0.7731 0.7731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.49227296 -Hartree energ DENC = -20061.95654340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.86811118 PAW double counting = 18973.81693540 -18829.53356215 entropy T*S EENTRO = 0.03468931 eigenvalues EBANDS = -2226.50240117 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53879227 eV energy without entropy = -383.57348158 energy(sigma->0) = -383.55035537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1906882E-01 (-0.2894615E-01) number of electron 184.0000042 magnetization augmentation part 6.1552407 magnetization Broyden mixing: rms(total) = 0.99293E-01 rms(broyden)= 0.99103E-01 rms(prec ) = 0.11677E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1753 2.2456 1.3271 1.0949 1.0949 0.9090 0.3805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.49227296 -Hartree energ DENC = -20071.24509923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.08045842 PAW double counting = 18997.29943977 -18852.99107043 entropy T*S EENTRO = 0.03922465 eigenvalues EBANDS = -2217.43665519 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51972346 eV energy without entropy = -383.55894810 energy(sigma->0) = -383.53279834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2571358E-01 (-0.2359367E-01) number of electron 184.0000042 magnetization augmentation part 6.1590994 magnetization Broyden mixing: rms(total) = 0.93744E-01 rms(broyden)= 0.93471E-01 rms(prec ) = 0.10726E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1211 2.1054 1.8214 1.0615 1.0615 0.7325 0.7325 0.3326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.49227296 -Hartree energ DENC = -20085.54982612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.29931605 PAW double counting = 18979.07371621 -18834.70842562 entropy T*S EENTRO = 0.04545333 eigenvalues EBANDS = -2203.38822228 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49400987 eV energy without entropy = -383.53946320 energy(sigma->0) = -383.50916098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1737401E-01 (-0.1799962E-01) number of electron 184.0000042 magnetization augmentation part 6.1541450 magnetization Broyden mixing: rms(total) = 0.66364E-01 rms(broyden)= 0.66064E-01 rms(prec ) = 0.79116E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1043 2.1306 2.1306 1.0946 1.0946 0.7556 0.7556 0.4365 0.4365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.49227296 -Hartree energ DENC = -20094.95916474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.47592187 PAW double counting = 18972.13365738 -18827.74704283 entropy T*S EENTRO = 0.04554410 eigenvalues EBANDS = -2194.15953019 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47663587 eV energy without entropy = -383.52217997 energy(sigma->0) = -383.49181723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1190439E-01 (-0.1969788E-02) number of electron 184.0000042 magnetization augmentation part 6.1524923 magnetization Broyden mixing: rms(total) = 0.32370E-01 rms(broyden)= 0.32187E-01 rms(prec ) = 0.43400E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2132 2.6305 2.6305 1.0991 1.0991 0.8977 0.8977 0.8637 0.4002 0.4002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.49227296 -Hartree energ DENC = -20107.19339732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.68049857 PAW double counting = 18965.98102575 -18821.56690892 entropy T*S EENTRO = 0.04370041 eigenvalues EBANDS = -2182.14362851 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46473147 eV energy without entropy = -383.50843188 energy(sigma->0) = -383.47929828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2715315E-02 (-0.1362116E-02) number of electron 184.0000042 magnetization augmentation part 6.1502622 magnetization Broyden mixing: rms(total) = 0.18933E-01 rms(broyden)= 0.18889E-01 rms(prec ) = 0.26407E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2164 2.9329 2.6058 1.1409 1.1409 1.0790 0.9186 0.9186 0.6035 0.4120 0.4120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.49227296 -Hartree energ DENC = -20126.25531538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.95901362 PAW double counting = 18941.69956557 -18797.24749763 entropy T*S EENTRO = 0.04497724 eigenvalues EBANDS = -2163.39673812 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46201616 eV energy without entropy = -383.50699340 energy(sigma->0) = -383.47700857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5915876E-02 (-0.6071421E-03) number of electron 184.0000042 magnetization augmentation part 6.1487269 magnetization Broyden mixing: rms(total) = 0.19529E-01 rms(broyden)= 0.19514E-01 rms(prec ) = 0.24837E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2365 3.4009 2.5500 1.1872 1.1872 0.9972 0.9972 0.9723 0.7498 0.7498 0.4048 0.4048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.49227296 -Hartree energ DENC = -20133.64710918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03743849 PAW double counting = 18928.59895492 -18784.14138635 entropy T*S EENTRO = 0.04707292 eigenvalues EBANDS = -2156.09688138 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46793204 eV energy without entropy = -383.51500495 energy(sigma->0) = -383.48362301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8042476E-02 (-0.2882844E-03) number of electron 184.0000042 magnetization augmentation part 6.1484099 magnetization Broyden mixing: rms(total) = 0.16384E-01 rms(broyden)= 0.16327E-01 rms(prec ) = 0.20169E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2381 3.6600 2.5200 1.2485 1.2485 1.1958 1.0205 1.0205 0.7506 0.7506 0.6245 0.4086 0.4086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.49227296 -Hartree energ DENC = -20141.10267309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08924632 PAW double counting = 18910.14325507 -18765.67681850 entropy T*S EENTRO = 0.04972722 eigenvalues EBANDS = -2148.71269007 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47597451 eV energy without entropy = -383.52570173 energy(sigma->0) = -383.49255025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.6458836E-02 (-0.2758983E-03) number of electron 184.0000042 magnetization augmentation part 6.1478007 magnetization Broyden mixing: rms(total) = 0.12305E-01 rms(broyden)= 0.12285E-01 rms(prec ) = 0.15323E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2912 3.8124 2.5781 1.7107 1.3917 1.0972 1.0972 1.0025 1.0025 0.8381 0.8381 0.6010 0.4078 0.4078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.49227296 -Hartree energ DENC = -20145.38601666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11903275 PAW double counting = 18906.94199189 -18762.47591150 entropy T*S EENTRO = 0.05092372 eigenvalues EBANDS = -2144.46643211 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48243335 eV energy without entropy = -383.53335707 energy(sigma->0) = -383.49940792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.9356254E-02 (-0.5196834E-03) number of electron 184.0000042 magnetization augmentation part 6.1478113 magnetization Broyden mixing: rms(total) = 0.19081E-01 rms(broyden)= 0.19037E-01 rms(prec ) = 0.21085E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2232 3.9999 2.5073 1.8207 1.1217 1.1217 0.9907 0.9907 0.7373 0.7373 0.8174 0.8174 0.6467 0.4082 0.4082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.49227296 -Hartree energ DENC = -20149.01963206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12614861 PAW double counting = 18907.91442985 -18763.44873392 entropy T*S EENTRO = 0.04909021 eigenvalues EBANDS = -2140.84707085 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49178960 eV energy without entropy = -383.54087981 energy(sigma->0) = -383.50815301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.4553113E-03 (-0.2593726E-03) number of electron 184.0000042 magnetization augmentation part 6.1481370 magnetization Broyden mixing: rms(total) = 0.86954E-02 rms(broyden)= 0.86569E-02 rms(prec ) = 0.10346E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2709 4.4843 2.4310 2.4310 0.9798 0.9798 1.1085 1.1085 1.0823 0.8441 0.8441 0.8092 0.7654 0.4069 0.4069 0.3820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.49227296 -Hartree energ DENC = -20149.72152966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13601417 PAW double counting = 18906.89762638 -18762.43114535 entropy T*S EENTRO = 0.05022416 eigenvalues EBANDS = -2140.15650255 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49133429 eV energy without entropy = -383.54155845 energy(sigma->0) = -383.50807568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5669429E-02 (-0.6616417E-04) number of electron 184.0000042 magnetization augmentation part 6.1478109 magnetization Broyden mixing: rms(total) = 0.10137E-01 rms(broyden)= 0.10127E-01 rms(prec ) = 0.11540E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3151 5.0545 2.6092 2.3925 1.3441 1.2017 1.2017 1.0094 1.0094 0.8094 0.8094 0.8676 0.8676 0.6100 0.4078 0.4078 0.4390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.49227296 -Hartree energ DENC = -20152.35896301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14814998 PAW double counting = 18908.72954553 -18764.26332532 entropy T*S EENTRO = 0.05021962 eigenvalues EBANDS = -2137.53660907 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49700372 eV energy without entropy = -383.54722334 energy(sigma->0) = -383.51374359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4604009E-02 (-0.5607842E-04) number of electron 184.0000042 magnetization augmentation part 6.1478988 magnetization Broyden mixing: rms(total) = 0.39848E-02 rms(broyden)= 0.39454E-02 rms(prec ) = 0.48641E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3513 5.7590 2.8102 2.3631 1.3327 1.3327 1.3561 1.0610 1.0610 0.8508 0.8508 0.8677 0.8677 0.5948 0.5948 0.4078 0.4078 0.4534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.49227296 -Hartree energ DENC = -20153.78673372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14705923 PAW double counting = 18909.49583334 -18765.02857698 entropy T*S EENTRO = 0.04991316 eigenvalues EBANDS = -2136.11308131 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50160773 eV energy without entropy = -383.55152089 energy(sigma->0) = -383.51824545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4169933E-02 (-0.2563051E-04) number of electron 184.0000042 magnetization augmentation part 6.1476227 magnetization Broyden mixing: rms(total) = 0.57802E-02 rms(broyden)= 0.57741E-02 rms(prec ) = 0.64996E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3899 6.2404 2.9203 2.4331 1.6612 1.1924 1.1924 1.2306 1.2306 0.8013 0.8013 0.9351 0.9351 0.7912 0.7912 0.6100 0.4079 0.4079 0.4364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.49227296 -Hartree energ DENC = -20154.89279374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14562779 PAW double counting = 18910.89317476 -18766.42561733 entropy T*S EENTRO = 0.04970253 eigenvalues EBANDS = -2135.00985022 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50577766 eV energy without entropy = -383.55548019 energy(sigma->0) = -383.52234517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3332916E-02 (-0.1877855E-04) number of electron 184.0000042 magnetization augmentation part 6.1476866 magnetization Broyden mixing: rms(total) = 0.34754E-02 rms(broyden)= 0.34635E-02 rms(prec ) = 0.38902E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4344 6.9527 3.2848 2.2694 2.2199 1.2843 1.2843 1.2330 0.7907 0.7907 1.0368 1.0368 0.8925 0.8925 0.6948 0.6948 0.6422 0.4078 0.4078 0.4377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.49227296 -Hartree energ DENC = -20155.51332151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14320815 PAW double counting = 18913.56488906 -18769.09662444 entropy T*S EENTRO = 0.04982939 eigenvalues EBANDS = -2134.39106978 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50911058 eV energy without entropy = -383.55893996 energy(sigma->0) = -383.52572037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1986363E-02 (-0.1006992E-04) number of electron 184.0000042 magnetization augmentation part 6.1477079 magnetization Broyden mixing: rms(total) = 0.23983E-02 rms(broyden)= 0.23940E-02 rms(prec ) = 0.26879E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4505 7.4634 3.3730 2.2023 2.2023 1.3396 1.3396 1.2326 1.2326 0.8188 0.8188 0.8935 0.8935 0.8382 0.8382 0.8575 0.7445 0.6697 0.4078 0.4078 0.4358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.49227296 -Hartree energ DENC = -20155.87724575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14016280 PAW double counting = 18914.24524984 -18769.77638833 entropy T*S EENTRO = 0.04986747 eigenvalues EBANDS = -2134.02672152 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51109694 eV energy without entropy = -383.56096441 energy(sigma->0) = -383.52771943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.9810980E-03 (-0.5260042E-05) number of electron 184.0000042 magnetization augmentation part 6.1476861 magnetization Broyden mixing: rms(total) = 0.11797E-02 rms(broyden)= 0.11737E-02 rms(prec ) = 0.13908E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4705 7.5477 3.7225 2.3290 2.3290 1.3592 1.3592 1.2420 1.2420 1.0749 0.8125 0.8125 0.9648 0.9648 0.8610 0.8610 0.7531 0.7531 0.6407 0.4078 0.4078 0.4365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.49227296 -Hartree energ DENC = -20156.00687096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13823636 PAW double counting = 18913.35877829 -18768.88956478 entropy T*S EENTRO = 0.04999397 eigenvalues EBANDS = -2133.89662946 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51207804 eV energy without entropy = -383.56207200 energy(sigma->0) = -383.52874269 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1009403E-02 (-0.5392685E-05) number of electron 184.0000042 magnetization augmentation part 6.1476652 magnetization Broyden mixing: rms(total) = 0.14621E-02 rms(broyden)= 0.14600E-02 rms(prec ) = 0.16063E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5193 7.7771 4.3064 2.4459 2.4459 2.2930 1.2713 1.2713 0.8294 0.8294 1.0599 1.0599 0.7960 0.7960 0.9399 0.9399 0.8594 0.8594 0.7316 0.6602 0.4078 0.4078 0.4365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.49227296 -Hartree energ DENC = -20156.05103846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13638542 PAW double counting = 18913.86769125 -18769.39871896 entropy T*S EENTRO = 0.05006254 eigenvalues EBANDS = -2133.85144779 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51308744 eV energy without entropy = -383.56314998 energy(sigma->0) = -383.52977495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.5638729E-03 (-0.2416617E-05) number of electron 184.0000042 magnetization augmentation part 6.1475878 magnetization Broyden mixing: rms(total) = 0.85064E-03 rms(broyden)= 0.84768E-03 rms(prec ) = 0.93768E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5459 8.1526 4.8047 2.4461 2.4461 2.0577 1.4412 1.2817 1.2817 1.0613 1.0613 0.8315 0.8315 0.8443 0.8443 0.9673 0.9673 0.8035 0.8035 0.7103 0.6655 0.4078 0.4078 0.4365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.49227296 -Hartree energ DENC = -20156.10589999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13566624 PAW double counting = 18913.77734347 -18769.30856814 entropy T*S EENTRO = 0.05002802 eigenvalues EBANDS = -2133.79619947 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51365131 eV energy without entropy = -383.56367934 energy(sigma->0) = -383.53032732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.2040305E-03 (-0.1241341E-05) number of electron 184.0000042 magnetization augmentation part 6.1475986 magnetization Broyden mixing: rms(total) = 0.43063E-03 rms(broyden)= 0.42689E-03 rms(prec ) = 0.48618E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5631 8.2070 5.0457 2.5795 2.5795 1.9429 1.9429 1.2678 1.2678 1.1508 1.1508 0.8333 0.8333 1.0996 0.8395 0.8395 0.8200 0.8200 0.8076 0.8076 0.7732 0.6536 0.4078 0.4078 0.4365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.49227296 -Hartree energ DENC = -20156.12897123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13499203 PAW double counting = 18913.75590989 -18769.28711168 entropy T*S EENTRO = 0.04997342 eigenvalues EBANDS = -2133.77262632 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51385534 eV energy without entropy = -383.56382877 energy(sigma->0) = -383.53051315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1350158E-03 (-0.5233191E-06) number of electron 184.0000042 magnetization augmentation part 6.1476229 magnetization Broyden mixing: rms(total) = 0.28191E-03 rms(broyden)= 0.28161E-03 rms(prec ) = 0.31778E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5852 8.3822 5.3093 2.8066 2.8066 2.0837 2.0837 1.2788 1.2788 1.0696 1.0696 0.8333 0.8333 1.1236 0.8400 0.8400 0.9303 0.9303 0.7952 0.7952 0.8769 0.7590 0.6527 0.4078 0.4078 0.4365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.49227296 -Hartree energ DENC = -20156.15657362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13488601 PAW double counting = 18913.46311780 -18768.99435264 entropy T*S EENTRO = 0.04998974 eigenvalues EBANDS = -2133.74503619 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51399036 eV energy without entropy = -383.56398010 energy(sigma->0) = -383.53065361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.8266703E-04 (-0.3453034E-06) number of electron 184.0000042 magnetization augmentation part 6.1476279 magnetization Broyden mixing: rms(total) = 0.24323E-03 rms(broyden)= 0.24291E-03 rms(prec ) = 0.26691E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6051 8.4738 5.7920 3.2575 2.3173 2.3173 1.5859 1.5859 1.6084 1.1335 1.1335 1.1614 1.1614 0.8324 0.8324 0.8348 0.8348 0.8768 0.8768 0.8189 0.8189 0.8236 0.7496 0.6545 0.4078 0.4078 0.4365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.49227296 -Hartree energ DENC = -20156.18217886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13511482 PAW double counting = 18913.25330561 -18768.78455656 entropy T*S EENTRO = 0.05000008 eigenvalues EBANDS = -2133.71973667 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51407303 eV energy without entropy = -383.56407311 energy(sigma->0) = -383.53073972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3364675E-04 (-0.1517057E-06) number of electron 184.0000042 magnetization augmentation part 6.1476218 magnetization Broyden mixing: rms(total) = 0.16645E-03 rms(broyden)= 0.16602E-03 rms(prec ) = 0.18643E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6096 8.5921 5.9381 3.4476 2.2162 2.2162 1.7349 1.7349 1.1839 1.1839 1.3018 1.3018 1.3015 0.8326 0.8326 1.0377 1.0377 0.8307 0.8307 0.7928 0.7928 0.4078 0.4078 0.9033 0.7546 0.7546 0.6543 0.4365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.49227296 -Hartree energ DENC = -20156.18705384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13521454 PAW double counting = 18913.33950851 -18768.87073563 entropy T*S EENTRO = 0.05000519 eigenvalues EBANDS = -2133.71502400 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51410667 eV energy without entropy = -383.56411187 energy(sigma->0) = -383.53077507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2575268E-04 (-0.1139442E-06) number of electron 184.0000042 magnetization augmentation part 6.1476243 magnetization Broyden mixing: rms(total) = 0.23275E-03 rms(broyden)= 0.23253E-03 rms(prec ) = 0.26130E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6496 8.7374 6.2328 3.6405 2.5237 2.4518 2.4518 1.5263 1.5263 1.1305 1.1305 1.2789 1.2044 1.2044 0.8322 0.8322 0.8311 0.8311 0.9607 0.9607 0.8354 0.8354 0.7969 0.7969 0.4078 0.4078 0.7296 0.6545 0.4365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.49227296 -Hartree energ DENC = -20156.19280038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13520551 PAW double counting = 18913.39023799 -18768.92144644 entropy T*S EENTRO = 0.05000964 eigenvalues EBANDS = -2133.70931731 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51413243 eV energy without entropy = -383.56414207 energy(sigma->0) = -383.53080231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1263629E-04 (-0.6719106E-07) number of electron 184.0000042 magnetization augmentation part 6.1476198 magnetization Broyden mixing: rms(total) = 0.10954E-03 rms(broyden)= 0.10922E-03 rms(prec ) = 0.12150E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6531 8.8278 6.3809 3.8787 2.5253 2.3973 2.3973 1.5968 1.5968 1.2065 1.2065 1.3736 1.1604 1.1604 0.8324 0.8324 0.8301 0.8301 1.0880 1.0880 0.4078 0.4078 0.8451 0.8451 0.8120 0.8120 0.7559 0.7559 0.6535 0.4365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.49227296 -Hartree energ DENC = -20156.19485404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13514883 PAW double counting = 18913.40007759 -18768.93131145 entropy T*S EENTRO = 0.05000407 eigenvalues EBANDS = -2133.70718861 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51414506 eV energy without entropy = -383.56414914 energy(sigma->0) = -383.53081309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.6930504E-05 (-0.5222005E-07) number of electron 184.0000042 magnetization augmentation part 6.1476198 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.49227296 -Hartree energ DENC = -20156.19707203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13514020 PAW double counting = 18913.40661579 -18768.93785312 entropy T*S EENTRO = 0.04999217 eigenvalues EBANDS = -2133.70495355 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51415199 eV energy without entropy = -383.56414416 energy(sigma->0) = -383.53081605 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201 (the norm of the test charge is 1.0000) 1 -57.5913 2 -57.4308 3 -57.9723 4 -57.6496 5 -57.5670 6 -58.0270 7 -93.0747 8 -93.5276 9 -93.0598 10 -92.7955 11 -92.7816 12 -93.1773 13 -93.5777 14 -93.1388 15 -92.8337 16 -92.8007 17 -79.3768 18 -79.7194 19 -80.4375 20 -80.2498 21 -79.4977 22 -79.8103 23 -80.5015 24 -80.2966 25 -71.9843 26 -72.2369 27 -72.2563 28 -71.9482 29 -72.1620 30 -72.3430 31 -41.7080 32 -41.6142 33 -43.4183 34 -41.2267 35 -41.1822 36 -41.2866 37 -41.7689 38 -41.8038 39 -41.7398 40 -44.7579 41 -44.6878 42 -39.7607 43 -39.7312 44 -39.6959 45 -39.7700 46 -39.7291 47 -39.8122 48 -42.9307 49 -42.9436 50 -42.9173 51 -42.9735 52 -41.7653 53 -41.6781 54 -43.5379 55 -41.3706 56 -41.3060 57 -41.4446 58 -41.8235 59 -41.8522 60 -41.7992 61 -44.8238 62 -44.7416 63 -39.9206 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 5064.30867 3576.64064 5158.53007 590.88710 -452.62555 1365.63558 Hartree 7062.43996 5704.42604 7389.33560 492.41020 -379.62164 1322.82250 E(xc) -723.80107 -724.01651 -723.83727 0.27776 -0.29904 -0.11472 Local -14118.71238-11269.93131-14514.85227 -1075.38806 810.55094 -2690.28785 n-local -65.32804 -63.01950 -64.66380 0.04019 -0.26956 -1.22130 augment 10.97581 10.20573 10.07346 -0.35659 1.46946 -0.06091 Kinetic 2746.01442 2741.80887 2721.30424 -7.68178 20.74420 3.29096 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.3398923 -11.1232803 -11.3472162 0.1888300 -0.0511807 0.0642666 in kB -2.0187243 -1.9801631 -2.0200281 0.0336155 -0.0091112 0.0114407 external PRESSURE = -2.0063051 kB Pullay 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-.114E-03 -.824E-04 -.749E+02 0.569E+02 -.445E+02 0.806E+02 -.611E+02 0.460E+02 -.568E+01 0.414E+01 -.148E+01 -.885E-04 0.645E-04 -.985E-04 -.695E+02 0.113E+02 0.646E+02 0.746E+02 -.980E+01 -.694E+02 -.515E+01 -.153E+01 0.479E+01 -.161E-03 -.151E-04 0.198E-03 -.343E+02 0.828E+02 -.330E+02 0.362E+02 -.882E+02 0.373E+02 -.194E+01 0.539E+01 -.430E+01 -.615E-04 0.228E-03 -.110E-03 ----------------------------------------------------------------------------------------------- 0.397E+02 -.588E+02 -.318E+02 0.142E-13 0.000E+00 0.433E-12 -.397E+02 0.587E+02 0.318E+02 0.194E-02 -.262E-02 0.232E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.07618 10.58412 4.58442 -0.005985 0.000516 -0.009847 7.63383 7.97942 3.85285 0.001106 -0.006809 -0.000658 3.72774 9.15953 3.10380 0.001067 0.000016 0.001367 19.73044 12.73412 7.60519 -0.000020 0.008551 0.005433 16.83199 11.57826 7.62385 0.000302 0.000360 -0.003346 18.23182 15.47581 7.60295 0.001648 -0.006276 -0.005462 7.69301 9.84286 3.95668 0.000048 -0.000265 0.005370 4.67485 10.75307 3.36990 0.002941 -0.000748 0.000758 10.43755 10.82716 5.09816 0.004371 0.016860 -0.003734 13.11329 9.53857 5.11099 0.008775 -0.004655 0.004167 10.86867 8.48572 6.96482 -0.000134 -0.004590 -0.001553 18.54621 11.45640 6.88768 -0.004440 0.002073 0.002088 19.65961 14.46686 6.93150 0.000781 -0.005017 -0.004073 19.45648 8.40457 6.83375 -0.004936 -0.006606 0.003095 17.50792 6.37702 5.77676 -0.002769 0.003462 0.003323 17.35505 7.29244 8.70183 0.002319 -0.002043 -0.009897 8.07024 10.50449 2.48924 -0.002464 -0.003836 -0.011675 8.89392 10.24679 5.01999 0.001464 -0.002020 -0.003914 5.40900 11.26792 1.95464 -0.005400 0.004965 -0.007246 3.61537 11.97577 3.77623 -0.015582 -0.004165 0.011632 18.47915 11.62116 5.24266 -0.005392 -0.009178 0.008314 19.13994 9.96193 7.25272 -0.000788 0.011762 0.003362 19.53741 14.24925 5.27413 0.002066 0.002738 0.006593 21.08665 15.29649 7.16633 -0.000244 0.001702 -0.004915 11.48056 9.57050 5.72424 0.005041 0.004099 -0.004673 9.99327 9.24085 8.24558 0.010382 0.001972 0.009610 13.77374 11.13284 5.20458 0.014003 -0.012450 -0.036764 18.09523 7.36106 7.10452 -0.002097 -0.000790 0.001160 18.41001 7.66827 10.00643 -0.004979 0.013345 0.006724 18.55835 5.12268 5.21672 -0.009130 -0.009921 0.016255 5.72652 10.01205 5.46106 0.002493 0.002181 0.003733 6.31117 11.60120 4.94603 0.002272 -0.001244 -0.001938 7.30528 10.90891 2.02808 0.004216 -0.006118 0.004224 7.47912 7.51912 4.84029 -0.003001 0.000239 -0.001179 8.58556 7.59873 3.45145 -0.006047 -0.002159 0.000714 6.83038 7.63849 3.18219 -0.000868 -0.004038 0.000047 2.93231 9.28410 2.35294 0.000483 0.001816 0.000737 3.26139 8.80548 4.03675 -0.002544 0.001118 -0.000642 4.39936 8.36273 2.74969 -0.005245 0.000224 0.000955 4.85423 11.73248 1.30804 0.001655 -0.001878 0.004123 2.76289 11.72773 4.16567 0.017997 0.001196 -0.006883 10.92979 11.22870 3.75009 0.000020 -0.003605 0.010756 10.40272 12.00490 6.01434 -0.002954 -0.010504 -0.006494 13.83246 8.48817 5.89864 -0.003926 0.004374 -0.005214 13.17558 9.19175 3.65884 -0.000642 0.004081 0.005895 9.92459 7.50295 6.36002 0.000502 -0.001595 -0.002788 12.05264 7.80036 7.55349 0.001503 -0.000761 0.001647 9.04489 9.57022 8.08085 -0.009610 -0.001660 -0.004830 10.47274 9.85006 8.90526 -0.007421 -0.003848 -0.005982 14.45881 11.43154 4.51286 -0.014589 -0.007215 0.020859 13.94910 11.57664 6.10278 0.008235 0.006952 0.015291 19.60764 12.76447 8.70163 0.002548 0.004267 -0.002123 20.75274 12.35980 7.41771 0.002065 0.002058 -0.002425 18.84664 12.46848 4.91414 0.004789 0.004338 0.000638 16.83471 11.38047 8.70628 0.000427 0.000651 0.002037 16.16951 10.83920 7.14728 0.003878 -0.000546 0.004091 16.39810 12.57710 7.46025 0.001815 -0.004246 -0.000646 18.20931 16.48418 7.16235 -0.002783 0.010321 -0.003149 18.29428 15.58593 8.69709 0.003099 0.001586 -0.001557 17.26960 14.99264 7.37608 -0.002776 0.001829 -0.000497 19.77349 14.99897 4.70523 0.004469 -0.000568 -0.001289 21.09805 15.99509 7.83760 -0.001317 0.009457 0.009197 19.80146 8.30276 5.38246 0.003380 0.002043 -0.000043 20.63141 7.99548 7.65572 0.003202 -0.001142 0.003665 16.25442 5.73717 6.26943 0.001493 0.005616 0.000591 17.26322 7.23317 4.58258 -0.000227 0.005006 -0.001001 16.23760 8.27876 8.79504 -0.003235 -0.006562 0.001509 16.84051 5.90329 8.87639 0.002933 -0.007008 -0.000501 18.60762 8.64073 10.22858 -0.003857 -0.002153 -0.002336 19.22139 7.08768 10.20301 0.007967 -0.006751 0.002901 19.29575 5.34323 4.55184 0.005222 0.002292 -0.011018 18.84387 4.36522 5.83393 -0.007577 0.008905 -0.012570 ----------------------------------------------------------------------------------- total drift: -0.002653 -0.021967 -0.001731 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5141519934 eV energy without entropy= -383.5641441615 energy(sigma->0) = -383.53081605 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.671 1.493 0.013 2.177 5 0.672 1.504 0.017 2.193 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.960 8 0.672 0.958 0.317 1.948 9 0.677 0.961 0.266 1.904 10 0.678 0.983 0.238 1.899 11 0.679 0.981 0.235 1.895 12 0.666 0.959 0.335 1.960 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.914 15 0.679 0.981 0.236 1.896 16 0.679 0.980 0.237 1.896 17 1.244 2.950 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.949 0.010 4.203 22 1.234 2.977 0.005 4.216 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.199 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 3.212 28 0.975 2.195 0.006 3.175 29 0.961 2.241 0.014 3.216 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.155 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.77 3.03 91.89 total amount of memory used by VASP MPI-rank0 563001. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7969. 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): 728.120 User time (sec): 647.730 System time (sec): 80.391 Elapsed time (sec): 728.870 Maximum memory used (kb): 1303636. Average memory used (kb): N/A Minor page faults: 395547 Major page faults: 0 Voluntary context switches: 13196