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 00:57:54 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 35 1.10 36 1.10 7 1.87 3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.561 0.579 0.508- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.608 0.774 0.507- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.256 0.492 0.264- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.618 0.573 0.459- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.655 0.723 0.462- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.584 0.319 0.385- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.579 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 0.120 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 0.713 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- 69 1.02 70 1.02 16 1.72 30 0.619 0.256 0.348- 71 1.02 72 1.02 15 1.73 31 0.191 0.501 0.364- 1 1.10 32 0.210 0.580 0.330- 1 1.10 33 0.244 0.545 0.135- 17 0.98 34 0.249 0.376 0.323- 2 1.10 35 0.286 0.380 0.230- 2 1.10 36 0.228 0.382 0.212- 2 1.10 37 0.098 0.464 0.157- 3 1.10 38 0.109 0.440 0.269- 3 1.10 39 0.147 0.418 0.183- 3 1.10 40 0.162 0.587 0.087- 19 0.97 41 0.092 0.586 0.278- 20 0.97 42 0.364 0.561 0.250- 9 1.49 43 0.347 0.600 0.401- 9 1.49 44 0.461 0.425 0.393- 10 1.50 45 0.439 0.460 0.244- 10 1.49 46 0.331 0.375 0.424- 11 1.49 47 0.402 0.390 0.504- 11 1.49 48 0.302 0.479 0.539- 26 1.02 49 0.349 0.492 0.594- 26 1.02 50 0.482 0.572 0.301- 27 1.02 51 0.465 0.579 0.407- 27 1.02 52 0.654 0.638 0.580- 4 1.10 53 0.692 0.618 0.495- 4 1.10 54 0.628 0.623 0.328- 21 0.98 55 0.561 0.569 0.580- 5 1.10 56 0.539 0.542 0.476- 5 1.10 57 0.547 0.629 0.497- 5 1.10 58 0.607 0.824 0.477- 6 1.10 59 0.610 0.779 0.580- 6 1.10 60 0.576 0.750 0.492- 6 1.10 61 0.659 0.750 0.314- 23 0.97 62 0.703 0.800 0.522- 24 0.97 63 0.660 0.415 0.359- 14 1.50 64 0.688 0.400 0.510- 14 1.49 65 0.542 0.287 0.418- 15 1.49 66 0.575 0.362 0.306- 15 1.49 67 0.541 0.414 0.586- 16 1.49 68 0.561 0.295 0.592- 16 1.49 69 0.620 0.432 0.682- 29 1.02 70 0.641 0.354 0.680- 29 1.02 71 0.643 0.267 0.304- 30 1.02 72 0.628 0.218 0.389- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.202497020 0.529197280 0.305656110 0.254480300 0.399025010 0.256818240 0.124272680 0.457969660 0.206921880 0.657678340 0.636645000 0.507018330 0.561079630 0.578930210 0.508177550 0.607743990 0.773745410 0.506890430 0.256428320 0.492204940 0.263843070 0.155810050 0.537674450 0.224658120 0.347907900 0.541405130 0.339873270 0.437098850 0.476927300 0.340702910 0.362278380 0.424287290 0.464298890 0.618186590 0.572811390 0.459114800 0.655317890 0.723277830 0.462142170 0.648516580 0.420194050 0.455510110 0.583601750 0.318791050 0.385105990 0.578507720 0.364673870 0.580080160 0.269045810 0.525356770 0.166064270 0.296433880 0.512420760 0.334772850 0.180320030 0.563456820 0.130366090 0.120478880 0.598822120 0.251607750 0.615946120 0.581065010 0.349455680 0.637917860 0.498062220 0.483421710 0.651081400 0.712513950 0.351675440 0.702912880 0.764677930 0.477817620 0.382664320 0.478508450 0.381531340 0.333138050 0.462087700 0.549716350 0.459071510 0.556642700 0.346893370 0.603165780 0.367997110 0.473611510 0.613694020 0.383431630 0.667071060 0.618647440 0.256099110 0.347818640 0.190896220 0.500572000 0.364132250 0.210350730 0.580024230 0.329829760 0.243505810 0.545422030 0.135292840 0.249324030 0.376037500 0.322656050 0.286196840 0.379990660 0.230054470 0.227704110 0.381917970 0.212136310 0.097754450 0.464156170 0.156867280 0.108739340 0.440220570 0.269107220 0.146680650 0.418164790 0.183304820 0.161828130 0.586599190 0.087190150 0.092090600 0.586462600 0.277661280 0.364292620 0.561375380 0.250023710 0.346769400 0.600232290 0.400940180 0.461087100 0.424513200 0.393263090 0.439190730 0.459617160 0.243918310 0.330786990 0.375132620 0.424059890 0.401735130 0.390037960 0.503621550 0.301518410 0.478577240 0.538798510 0.349134430 0.492489710 0.593728760 0.481922570 0.571597670 0.300884720 0.464917930 0.578825430 0.406804160 0.653560410 0.638181770 0.580100200 0.691747850 0.617870110 0.494569520 0.628222110 0.623442330 0.327623590 0.561231600 0.568983440 0.580322690 0.539002280 0.541993990 0.476388010 0.546648920 0.628886940 0.497324080 0.606987520 0.824175450 0.477493350 0.609800400 0.779260770 0.579836260 0.575678600 0.749579200 0.491696520 0.659065300 0.749929720 0.313728040 0.703289250 0.799696130 0.522459920 0.660047360 0.415114110 0.358752620 0.687698390 0.399781630 0.510309140 0.541837920 0.286783380 0.417961400 0.575450110 0.361634850 0.305510740 0.541296900 0.414054810 0.586298590 0.561303020 0.295236210 0.591798540 0.620285420 0.432034380 0.681983890 0.640727110 0.354344390 0.680165260 0.643257530 0.267149910 0.303537950 0.628189650 0.218300920 0.389036790 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) 0.20249702 0.52919728 0.30565611 0.25448030 0.39902501 0.25681824 0.12427268 0.45796966 0.20692188 0.65767834 0.63664500 0.50701833 0.56107963 0.57893021 0.50817755 0.60774399 0.77374541 0.50689043 0.25642832 0.49220494 0.26384307 0.15581005 0.53767445 0.22465812 0.34790790 0.54140513 0.33987327 0.43709885 0.47692730 0.34070291 0.36227838 0.42428729 0.46429889 0.61818659 0.57281139 0.45911480 0.65531789 0.72327783 0.46214217 0.64851658 0.42019405 0.45551011 0.58360175 0.31879105 0.38510599 0.57850772 0.36467387 0.58008016 0.26904581 0.52535677 0.16606427 0.29643388 0.51242076 0.33477285 0.18032003 0.56345682 0.13036609 0.12047888 0.59882212 0.25160775 0.61594612 0.58106501 0.34945568 0.63791786 0.49806222 0.48342171 0.65108140 0.71251395 0.35167544 0.70291288 0.76467793 0.47781762 0.38266432 0.47850845 0.38153134 0.33313805 0.46208770 0.54971635 0.45907151 0.55664270 0.34689337 0.60316578 0.36799711 0.47361151 0.61369402 0.38343163 0.66707106 0.61864744 0.25609911 0.34781864 0.19089622 0.50057200 0.36413225 0.21035073 0.58002423 0.32982976 0.24350581 0.54542203 0.13529284 0.24932403 0.37603750 0.32265605 0.28619684 0.37999066 0.23005447 0.22770411 0.38191797 0.21213631 0.09775445 0.46415617 0.15686728 0.10873934 0.44022057 0.26910722 0.14668065 0.41816479 0.18330482 0.16182813 0.58659919 0.08719015 0.09209060 0.58646260 0.27766128 0.36429262 0.56137538 0.25002371 0.34676940 0.60023229 0.40094018 0.46108710 0.42451320 0.39326309 0.43919073 0.45961716 0.24391831 0.33078699 0.37513262 0.42405989 0.40173513 0.39003796 0.50362155 0.30151841 0.47857724 0.53879851 0.34913443 0.49248971 0.59372876 0.48192257 0.57159767 0.30088472 0.46491793 0.57882543 0.40680416 0.65356041 0.63818177 0.58010020 0.69174785 0.61787011 0.49456952 0.62822211 0.62344233 0.32762359 0.56123160 0.56898344 0.58032269 0.53900228 0.54199399 0.47638801 0.54664892 0.62888694 0.49732408 0.60698752 0.82417545 0.47749335 0.60980040 0.77926077 0.57983626 0.57567860 0.74957920 0.49169652 0.65906530 0.74992972 0.31372804 0.70328925 0.79969613 0.52245992 0.66004736 0.41511411 0.35875262 0.68769839 0.39978163 0.51030914 0.54183792 0.28678338 0.41796140 0.57545011 0.36163485 0.30551074 0.54129690 0.41405481 0.58629859 0.56130302 0.29523621 0.59179854 0.62028542 0.43203438 0.68198389 0.64072711 0.35434439 0.68016526 0.64325753 0.26714991 0.30353795 0.62818965 0.21830092 0.38903679 position of ions in cartesian coordinates (Angst): 6.07491060 10.58394560 4.58484165 7.63440900 7.98050020 3.85227360 3.72818040 9.15939320 3.10382820 19.73035020 12.73290000 7.60527495 16.83238890 11.57860420 7.62266325 18.23231970 15.47490820 7.60335645 7.69284960 9.84409880 3.95764605 4.67430150 10.75348900 3.36987180 10.43723700 10.82810260 5.09809905 13.11296550 9.53854600 5.11054365 10.86835140 8.48574580 6.96448335 18.54559770 11.45622780 6.88672200 19.65953670 14.46555660 6.93213255 19.45549740 8.40388100 6.83265165 17.50805250 6.37582100 5.77658985 17.35523160 7.29347740 8.70120240 8.07137430 10.50713540 2.49096405 8.89301640 10.24841520 5.02159275 5.40960090 11.26913640 1.95549135 3.61436640 11.97644240 3.77411625 18.47838360 11.62130020 5.24183520 19.13753580 9.96124440 7.25132565 19.53244200 14.25027900 5.27513160 21.08738640 15.29355860 7.16726430 11.47992960 9.57016900 5.72297010 9.99414150 9.24175400 8.24574525 13.77214530 11.13285400 5.20340055 18.09497340 7.35994220 7.10417265 18.41082060 7.66863260 10.00606590 18.55942320 5.12198220 5.21727960 5.72688660 10.01144000 5.46198375 6.31052190 11.60048460 4.94744640 7.30517430 10.90844060 2.02939260 7.47972090 7.52075000 4.83984075 8.58590520 7.59981320 3.45081705 6.83112330 7.63835940 3.18204465 2.93263350 9.28312340 2.35300920 3.26218020 8.80441140 4.03660830 4.40041950 8.36329580 2.74957230 4.85484390 11.73198380 1.30785225 2.76271800 11.72925200 4.16491920 10.92877860 11.22750760 3.75035565 10.40308200 12.00464580 6.01410270 13.83261300 8.49026400 5.89894635 13.17572190 9.19234320 3.65877465 9.92360970 7.50265240 6.36089835 12.05205390 7.80075920 7.55432325 9.04555230 9.57154480 8.08197765 10.47403290 9.84979420 8.90593140 14.45767710 11.43195340 4.51327080 13.94753790 11.57650860 6.10206240 19.60681230 12.76363540 8.70150300 20.75243550 12.35740220 7.41854280 18.84666330 12.46884660 4.91435385 16.83694800 11.37966880 8.70484035 16.17006840 10.83987980 7.14582015 16.39946760 12.57773880 7.45986120 18.20962560 16.48350900 7.16240025 18.29401200 15.58521540 8.69754390 17.27035800 14.99158400 7.37544780 19.77195900 14.99859440 4.70592060 21.09867750 15.99392260 7.83689880 19.80142080 8.30228220 5.38128930 20.63095170 7.99563260 7.65463710 16.25513760 5.73566760 6.26942100 17.26350330 7.23269700 4.58266110 16.23890700 8.28109620 8.79447885 16.83909060 5.90472420 8.87697810 18.60856260 8.64068760 10.22975835 19.22181330 7.08688780 10.20247890 19.29772590 5.34299820 4.55306925 18.84568950 4.36601840 5.83555185 -------------------------------------------------------------------------------------------------------- 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 2377 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) : 0.1447264E+04 (-0.4419396E+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 = 13801.56143055 -Hartree energ DENC = -19320.17341142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72698299 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02408401 eigenvalues EBANDS = -1103.72483321 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.26420510 eV energy without entropy = 1447.24012109 energy(sigma->0) = 1447.25617710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223095E+04 (-0.1145933E+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 = 13801.56143055 -Hartree energ DENC = -19320.17341142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72698299 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03579679 eigenvalues EBANDS = -2326.83137421 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.16937688 eV energy without entropy = 224.13358009 energy(sigma->0) = 224.15744462 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5872601E+03 (-0.5838259E+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 = 13801.56143055 -Hartree energ DENC = -19320.17341142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72698299 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03461023 eigenvalues EBANDS = -2914.09029980 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.09073526 eV energy without entropy = -363.12534550 energy(sigma->0) = -363.10227201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7043044E+02 (-0.7015476E+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 = 13801.56143055 -Hartree energ DENC = -19320.17341142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72698299 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03919351 eigenvalues EBANDS = -2984.52532009 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.52117227 eV energy without entropy = -433.56036578 energy(sigma->0) = -433.53423678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1572081E+01 (-0.1569585E+01) number of electron 184.0000062 magnetization augmentation part 8.2865337 magnetization Broyden mixing: rms(total) = 0.42611E+01 rms(broyden)= 0.42587E+01 rms(prec ) = 0.44213E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.56143055 -Hartree energ DENC = -19320.17341142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72698299 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03941131 eigenvalues EBANDS = -2986.09761852 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.09325290 eV energy without entropy = -435.13266421 energy(sigma->0) = -435.10639000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4599037E+02 (-0.1480730E+02) number of electron 184.0000047 magnetization augmentation part 6.3925252 magnetization Broyden mixing: rms(total) = 0.20801E+01 rms(broyden)= 0.20793E+01 rms(prec ) = 0.21186E+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 = 13801.56143055 -Hartree energ DENC = -19749.01740028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.04284658 PAW double counting = 10121.98952405 -9976.49865962 entropy T*S EENTRO = 0.04818745 eigenvalues EBANDS = -2531.47051973 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.10288540 eV energy without entropy = -389.15107285 energy(sigma->0) = -389.11894788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3474018E+01 (-0.1352089E+01) number of electron 184.0000044 magnetization augmentation part 6.0998769 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= 1.2882 1.2882 1.2882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.56143055 -Hartree energ DENC = -19891.86583834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.26434151 PAW double counting = 15016.07829283 -14871.30807770 entropy T*S EENTRO = 0.02826670 eigenvalues EBANDS = -2392.62898831 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.62886715 eV energy without entropy = -385.65713385 energy(sigma->0) = -385.63828938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1477749E+01 (-0.2100286E+00) number of electron 184.0000045 magnetization augmentation part 6.1966252 magnetization Broyden mixing: rms(total) = 0.43255E+00 rms(broyden)= 0.43248E+00 rms(prec ) = 0.45215E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4750 2.2743 1.0753 1.0753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.56143055 -Hartree energ DENC = -19964.99723453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.25367995 PAW double counting = 17232.34402169 -17087.78365013 entropy T*S EENTRO = 0.04066120 eigenvalues EBANDS = -2321.81173236 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.15111805 eV energy without entropy = -384.19177924 energy(sigma->0) = -384.16467178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5428447E+00 (-0.1704761E+00) number of electron 184.0000045 magnetization augmentation part 6.1677250 magnetization Broyden mixing: rms(total) = 0.13809E+00 rms(broyden)= 0.13792E+00 rms(prec ) = 0.15684E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3060 2.2894 1.0824 0.9261 0.9261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.56143055 -Hartree energ DENC = -20047.87620139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.46441156 PAW double counting = 18918.44483358 -18774.19400820 entropy T*S EENTRO = 0.02504015 eigenvalues EBANDS = -2242.27548523 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60827339 eV energy without entropy = -383.63331354 energy(sigma->0) = -383.61662011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.6519873E-01 (-0.3454956E-01) number of electron 184.0000045 magnetization augmentation part 6.1600917 magnetization Broyden mixing: rms(total) = 0.10509E+00 rms(broyden)= 0.10489E+00 rms(prec ) = 0.12194E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1878 2.3095 1.0902 1.0294 0.7549 0.7549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.56143055 -Hartree energ DENC = -20063.95426293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.87785501 PAW double counting = 18976.47326557 -18832.19133273 entropy T*S EENTRO = 0.03256815 eigenvalues EBANDS = -2226.58430388 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54307466 eV energy without entropy = -383.57564281 energy(sigma->0) = -383.55393071 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2652359E-01 (-0.2325183E-01) number of electron 184.0000045 magnetization augmentation part 6.1555134 magnetization Broyden mixing: rms(total) = 0.98374E-01 rms(broyden)= 0.98178E-01 rms(prec ) = 0.11592E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1751 2.2488 1.3233 1.0933 1.0933 0.9119 0.3800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.56143055 -Hartree energ DENC = -20073.00737687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.08794026 PAW double counting = 19001.48829702 -18857.18271948 entropy T*S EENTRO = 0.04086469 eigenvalues EBANDS = -2217.74669283 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51655107 eV energy without entropy = -383.55741576 energy(sigma->0) = -383.53017263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2361842E-01 (-0.2441886E-01) number of electron 184.0000045 magnetization augmentation part 6.1589781 magnetization Broyden mixing: rms(total) = 0.88043E-01 rms(broyden)= 0.87776E-01 rms(prec ) = 0.10146E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1283 2.0768 1.8678 1.0625 1.0625 0.7482 0.7482 0.3319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.56143055 -Hartree energ DENC = -20087.64693543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.31337267 PAW double counting = 18984.12508000 -18839.76165293 entropy T*S EENTRO = 0.04498257 eigenvalues EBANDS = -2203.37091567 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49293265 eV energy without entropy = -383.53791522 energy(sigma->0) = -383.50792684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1477245E-01 (-0.1717569E-01) number of electron 184.0000045 magnetization augmentation part 6.1541367 magnetization Broyden mixing: rms(total) = 0.73366E-01 rms(broyden)= 0.73091E-01 rms(prec ) = 0.86330E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1080 2.1348 2.1348 1.0953 1.0953 0.7718 0.7718 0.4300 0.4300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.56143055 -Hartree energ DENC = -20097.72489479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.49968456 PAW double counting = 18975.14078461 -18830.75357373 entropy T*S EENTRO = 0.04606118 eigenvalues EBANDS = -2193.48935818 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47816020 eV energy without entropy = -383.52422138 energy(sigma->0) = -383.49351393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1353270E-01 (-0.3573609E-02) number of electron 184.0000045 magnetization augmentation part 6.1527322 magnetization Broyden mixing: rms(total) = 0.39635E-01 rms(broyden)= 0.39428E-01 rms(prec ) = 0.49874E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2055 2.5887 2.5887 1.0974 1.0974 0.9267 0.9267 0.8497 0.3871 0.3871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.56143055 -Hartree energ DENC = -20109.58215448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.69781567 PAW double counting = 18969.38445246 -18824.97096676 entropy T*S EENTRO = 0.04400645 eigenvalues EBANDS = -2181.84091699 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46462751 eV energy without entropy = -383.50863396 energy(sigma->0) = -383.47929632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2559570E-02 (-0.1577671E-02) number of electron 184.0000045 magnetization augmentation part 6.1502867 magnetization Broyden mixing: rms(total) = 0.27435E-01 rms(broyden)= 0.27316E-01 rms(prec ) = 0.34476E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2170 2.9687 2.5916 1.1330 1.1330 1.0903 0.9272 0.9272 0.5902 0.4045 0.4045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.56143055 -Hartree energ DENC = -20127.26622079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.95515778 PAW double counting = 18947.14534807 -18802.69634439 entropy T*S EENTRO = 0.04509405 eigenvalues EBANDS = -2164.44823879 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46206793 eV energy without entropy = -383.50716198 energy(sigma->0) = -383.47709928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5339055E-02 (-0.8886733E-03) number of electron 184.0000045 magnetization augmentation part 6.1491257 magnetization Broyden mixing: rms(total) = 0.20603E-01 rms(broyden)= 0.20559E-01 rms(prec ) = 0.25977E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2314 3.4019 2.5273 1.1789 1.1789 0.9863 0.9863 0.9490 0.7712 0.7712 0.3974 0.3974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.56143055 -Hartree energ DENC = -20135.79041274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05087994 PAW double counting = 18931.88765054 -18787.43082883 entropy T*S EENTRO = 0.04688385 eigenvalues EBANDS = -2156.03471589 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46740699 eV energy without entropy = -383.51429084 energy(sigma->0) = -383.48303494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7183185E-02 (-0.2773945E-03) number of electron 184.0000045 magnetization augmentation part 6.1485908 magnetization Broyden mixing: rms(total) = 0.16515E-01 rms(broyden)= 0.16465E-01 rms(prec ) = 0.20465E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2402 3.6418 2.5115 1.2772 1.2772 1.0233 1.0233 1.1400 0.8031 0.8031 0.5771 0.4027 0.4027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.56143055 -Hartree energ DENC = -20142.35166168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09982817 PAW double counting = 18917.80148266 -18773.33807030 entropy T*S EENTRO = 0.04906859 eigenvalues EBANDS = -2149.53837377 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47459017 eV energy without entropy = -383.52365877 energy(sigma->0) = -383.49094637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.8613609E-02 (-0.3103839E-03) number of electron 184.0000045 magnetization augmentation part 6.1476993 magnetization Broyden mixing: rms(total) = 0.14415E-01 rms(broyden)= 0.14382E-01 rms(prec ) = 0.17280E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2927 3.8565 2.5508 1.5751 1.5751 1.0726 1.0726 0.9895 0.9895 0.8624 0.8624 0.5967 0.4011 0.4011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.56143055 -Hartree energ DENC = -20147.77952631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13383368 PAW double counting = 18912.22891587 -18767.76557246 entropy T*S EENTRO = 0.05090752 eigenvalues EBANDS = -2144.15489822 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48320378 eV energy without entropy = -383.53411130 energy(sigma->0) = -383.50017296 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.9296714E-02 (-0.6493584E-03) number of electron 184.0000045 magnetization augmentation part 6.1482746 magnetization Broyden mixing: rms(total) = 0.22719E-01 rms(broyden)= 0.22655E-01 rms(prec ) = 0.24570E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2367 4.0909 2.5286 1.9588 1.3020 1.0202 1.0202 0.9970 0.9970 0.7593 0.7593 0.4017 0.4017 0.5546 0.5218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.56143055 -Hartree energ DENC = -20151.43613824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13878092 PAW double counting = 18911.25463300 -18766.78982990 entropy T*S EENTRO = 0.04898352 eigenvalues EBANDS = -2140.51206595 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49250050 eV energy without entropy = -383.54148402 energy(sigma->0) = -383.50882834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5770887E-03 (-0.1446113E-03) number of electron 184.0000045 magnetization augmentation part 6.1484503 magnetization Broyden mixing: rms(total) = 0.13837E-01 rms(broyden)= 0.13827E-01 rms(prec ) = 0.15090E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2376 4.3859 2.5671 2.1434 1.0097 1.0097 1.2040 1.0803 1.0803 0.7750 0.7750 0.6316 0.6316 0.4013 0.4013 0.4674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.56143055 -Hartree energ DENC = -20152.64688868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14925252 PAW double counting = 18910.66246572 -18766.19738683 entropy T*S EENTRO = 0.04972666 eigenvalues EBANDS = -2139.31338312 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49307759 eV energy without entropy = -383.54280424 energy(sigma->0) = -383.50965314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2819521E-02 (-0.5900666E-04) number of electron 184.0000045 magnetization augmentation part 6.1481279 magnetization Broyden mixing: rms(total) = 0.13125E-01 rms(broyden)= 0.13115E-01 rms(prec ) = 0.14594E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3191 5.1283 2.6483 2.3680 1.2808 1.2808 1.2493 1.0429 1.0429 0.8828 0.8828 0.6882 0.6882 0.4016 0.4016 0.5597 0.5597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.56143055 -Hartree energ DENC = -20154.04082270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15656038 PAW double counting = 18911.34141285 -18766.87642628 entropy T*S EENTRO = 0.05009216 eigenvalues EBANDS = -2137.92984965 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49589711 eV energy without entropy = -383.54598926 energy(sigma->0) = -383.51259449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5670255E-02 (-0.5941473E-04) number of electron 184.0000045 magnetization augmentation part 6.1479664 magnetization Broyden mixing: rms(total) = 0.62076E-02 rms(broyden)= 0.61888E-02 rms(prec ) = 0.69554E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3752 5.9647 2.8799 2.3537 1.4990 1.2811 1.2811 1.0743 1.0743 0.9751 0.9751 0.7225 0.7225 0.4015 0.4015 0.5682 0.6016 0.6016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.56143055 -Hartree energ DENC = -20155.98269107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15979429 PAW double counting = 18914.63813769 -18770.17241181 entropy T*S EENTRO = 0.04969879 eigenvalues EBANDS = -2135.99723140 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50156736 eV energy without entropy = -383.55126615 energy(sigma->0) = -383.51813362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.4370242E-02 (-0.2490431E-04) number of electron 184.0000045 magnetization augmentation part 6.1476840 magnetization Broyden mixing: rms(total) = 0.52793E-02 rms(broyden)= 0.52744E-02 rms(prec ) = 0.58607E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4240 6.5339 2.9832 2.3926 1.6054 1.4459 1.4459 1.1547 1.1547 1.0202 1.0202 0.6786 0.6786 0.8435 0.4016 0.4016 0.6416 0.6416 0.5891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.56143055 -Hartree energ DENC = -20157.15053144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15890632 PAW double counting = 18915.86579795 -18771.39941323 entropy T*S EENTRO = 0.04972846 eigenvalues EBANDS = -2134.83356181 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50593760 eV energy without entropy = -383.55566607 energy(sigma->0) = -383.52251376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.3293310E-02 (-0.1617880E-04) number of electron 184.0000045 magnetization augmentation part 6.1478016 magnetization Broyden mixing: rms(total) = 0.18785E-02 rms(broyden)= 0.18662E-02 rms(prec ) = 0.22484E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4750 7.1181 3.4624 2.2254 2.2254 1.4646 1.4646 1.1087 1.1087 0.9826 0.9826 0.9266 0.9266 0.6895 0.6895 0.4016 0.4016 0.6336 0.6336 0.5789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.56143055 -Hartree energ DENC = -20157.70618290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15519695 PAW double counting = 18917.11216422 -18772.64470888 entropy T*S EENTRO = 0.04995825 eigenvalues EBANDS = -2134.27879470 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50923091 eV energy without entropy = -383.55918917 energy(sigma->0) = -383.52588367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2053828E-02 (-0.1332907E-04) number of electron 184.0000045 magnetization augmentation part 6.1478817 magnetization Broyden mixing: rms(total) = 0.20106E-02 rms(broyden)= 0.20020E-02 rms(prec ) = 0.22346E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4843 7.4162 3.5541 2.3822 2.3822 1.4441 1.4441 1.0679 1.0679 1.1053 1.1053 0.9442 0.8853 0.8853 0.6875 0.6875 0.4016 0.4016 0.6243 0.6243 0.5750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.56143055 -Hartree energ DENC = -20157.99849824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15138648 PAW double counting = 18918.02019795 -18773.55251169 entropy T*S EENTRO = 0.05006907 eigenvalues EBANDS = -2133.98506447 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51128474 eV energy without entropy = -383.56135381 energy(sigma->0) = -383.52797443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.8537629E-03 (-0.2874088E-05) number of electron 184.0000045 magnetization augmentation part 6.1477881 magnetization Broyden mixing: rms(total) = 0.16934E-02 rms(broyden)= 0.16924E-02 rms(prec ) = 0.18693E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4773 7.5974 3.7057 2.2218 2.2218 1.6260 1.4558 1.4558 1.0360 1.0360 1.0501 1.0501 0.6977 0.6977 0.9016 0.8121 0.8121 0.4016 0.4016 0.5786 0.6324 0.6324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.56143055 -Hartree energ DENC = -20158.07383786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15024275 PAW double counting = 18917.87020494 -18773.40253736 entropy T*S EENTRO = 0.05009844 eigenvalues EBANDS = -2133.90944555 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51213850 eV energy without entropy = -383.56223694 energy(sigma->0) = -383.52883798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.5629497E-03 (-0.2083372E-05) number of electron 184.0000045 magnetization augmentation part 6.1477318 magnetization Broyden mixing: rms(total) = 0.91393E-03 rms(broyden)= 0.91275E-03 rms(prec ) = 0.10525E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5302 7.7423 4.0918 2.3734 2.2283 2.2283 1.4415 1.4415 1.1361 1.1361 1.1269 1.1269 0.9186 0.9186 0.6928 0.6928 0.8619 0.8619 0.4016 0.4016 0.6323 0.6323 0.5768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.56143055 -Hartree energ DENC = -20158.14249673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14945321 PAW double counting = 18918.02522997 -18773.55781108 entropy T*S EENTRO = 0.05002306 eigenvalues EBANDS = -2133.84023602 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51270145 eV energy without entropy = -383.56272451 energy(sigma->0) = -383.52937581 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5856314E-03 (-0.3546911E-05) number of electron 184.0000045 magnetization augmentation part 6.1477661 magnetization Broyden mixing: rms(total) = 0.84246E-03 rms(broyden)= 0.83892E-03 rms(prec ) = 0.92781E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5800 8.1054 4.7552 2.6216 2.6216 2.2531 1.4511 1.4511 1.0367 1.0367 0.9639 0.9639 1.1087 1.1087 1.0306 1.0306 0.6935 0.6935 0.4016 0.4016 0.7728 0.6310 0.6310 0.5770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.56143055 -Hartree energ DENC = -20158.18162761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14820140 PAW double counting = 18918.08369993 -18773.61635102 entropy T*S EENTRO = 0.04997312 eigenvalues EBANDS = -2133.80031905 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51328709 eV energy without entropy = -383.56326021 energy(sigma->0) = -383.52994479 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2536083E-03 (-0.7387036E-06) number of electron 184.0000045 magnetization augmentation part 6.1477342 magnetization Broyden mixing: rms(total) = 0.57146E-03 rms(broyden)= 0.57021E-03 rms(prec ) = 0.61931E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5850 8.3983 4.9642 2.7136 2.7136 1.7210 1.7210 1.4770 1.4770 1.0388 1.0388 1.1301 1.1301 0.9545 0.9545 0.6927 0.6927 0.9384 0.9384 0.4016 0.4016 0.6303 0.6303 0.7047 0.5764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.56143055 -Hartree energ DENC = -20158.22692890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14776088 PAW double counting = 18917.89732810 -18773.43010458 entropy T*S EENTRO = 0.04997317 eigenvalues EBANDS = -2133.75470551 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51354069 eV energy without entropy = -383.56351387 energy(sigma->0) = -383.53019842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.7373892E-04 (-0.6078152E-06) number of electron 184.0000045 magnetization augmentation part 6.1477371 magnetization Broyden mixing: rms(total) = 0.33530E-03 rms(broyden)= 0.33416E-03 rms(prec ) = 0.36814E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5679 8.3133 5.2715 2.6892 2.6892 1.5056 1.5056 1.6686 1.6686 1.1358 1.1358 1.0408 1.0408 1.0301 1.0301 0.9243 0.9243 0.6930 0.6930 0.4016 0.4016 0.8005 0.8005 0.6292 0.6292 0.5766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.56143055 -Hartree energ DENC = -20158.24245801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14769993 PAW double counting = 18917.81267855 -18773.34537973 entropy T*S EENTRO = 0.05000842 eigenvalues EBANDS = -2133.73929973 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51361443 eV energy without entropy = -383.56362285 energy(sigma->0) = -383.53028391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.4398314E-04 (-0.1388124E-06) number of electron 184.0000045 magnetization augmentation part 6.1477245 magnetization Broyden mixing: rms(total) = 0.34049E-03 rms(broyden)= 0.34021E-03 rms(prec ) = 0.37910E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6191 8.5514 5.6629 2.9304 2.6734 1.9237 1.9237 1.4741 1.4741 1.3596 1.3596 1.0324 1.0324 1.1198 1.1198 0.9542 0.9542 0.6926 0.6926 0.9045 0.9045 0.4016 0.4016 0.6300 0.6300 0.7167 0.5766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.56143055 -Hartree energ DENC = -20158.24035806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14769315 PAW double counting = 18917.86276542 -18773.39549899 entropy T*S EENTRO = 0.05000892 eigenvalues EBANDS = -2133.74140501 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51365842 eV energy without entropy = -383.56366734 energy(sigma->0) = -383.53032806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.6962530E-04 (-0.2476915E-06) number of electron 184.0000045 magnetization augmentation part 6.1477249 magnetization Broyden mixing: rms(total) = 0.20874E-03 rms(broyden)= 0.20786E-03 rms(prec ) = 0.23301E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6325 8.5939 5.9529 3.1003 2.5328 2.3963 2.3963 1.5656 1.5656 1.0909 1.0909 1.0946 1.0946 1.1391 1.1391 0.9546 0.9546 0.6927 0.6927 0.4016 0.4016 0.9792 0.8422 0.8422 0.6301 0.6301 0.7264 0.5765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.56143055 -Hartree energ DENC = -20158.25356708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14766536 PAW double counting = 18917.77483769 -18773.30753103 entropy T*S EENTRO = 0.05000508 eigenvalues EBANDS = -2133.72827421 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51372804 eV energy without entropy = -383.56373312 energy(sigma->0) = -383.53039640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1943469E-04 (-0.9093269E-07) number of electron 184.0000045 magnetization augmentation part 6.1477265 magnetization Broyden mixing: rms(total) = 0.14005E-03 rms(broyden)= 0.13929E-03 rms(prec ) = 0.15192E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6482 8.6679 6.1763 3.2013 2.5883 2.5136 2.5136 1.5346 1.5346 1.3112 1.3112 1.0235 1.0235 1.1753 1.1477 1.1477 0.9641 0.9641 0.6926 0.6926 0.8955 0.8955 0.4016 0.4016 0.8316 0.6300 0.6300 0.5765 0.7045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.56143055 -Hartree energ DENC = -20158.25953102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14768140 PAW double counting = 18917.78001565 -18773.31270377 entropy T*S EENTRO = 0.04999202 eigenvalues EBANDS = -2133.72233790 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51374748 eV energy without entropy = -383.56373950 energy(sigma->0) = -383.53041148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1440647E-04 (-0.7031301E-07) number of electron 184.0000045 magnetization augmentation part 6.1477331 magnetization Broyden mixing: rms(total) = 0.15067E-03 rms(broyden)= 0.15040E-03 rms(prec ) = 0.16652E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6649 8.7242 6.4230 3.6759 2.5321 2.5321 2.4399 1.8601 1.4843 1.4843 1.2575 1.2575 1.0301 1.0301 0.6927 0.6927 1.1050 1.1050 0.9560 0.9560 0.4016 0.4016 0.9697 0.9697 0.8756 0.8756 0.6300 0.6300 0.5765 0.7144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.56143055 -Hartree energ DENC = -20158.26347610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14767667 PAW double counting = 18917.72032464 -18773.25300392 entropy T*S EENTRO = 0.04998723 eigenvalues EBANDS = -2133.71840655 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51376188 eV energy without entropy = -383.56374912 energy(sigma->0) = -383.53042429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7920353E-05 (-0.4252209E-07) number of electron 184.0000045 magnetization augmentation part 6.1477331 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.56143055 -Hartree energ DENC = -20158.26624542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14774694 PAW double counting = 18917.69622036 -18773.22890005 entropy T*S EENTRO = 0.04999838 eigenvalues EBANDS = -2133.71572617 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51376980 eV energy without entropy = -383.56376819 energy(sigma->0) = -383.53043593 -------------------------------------------------------------------------------------------------------- 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 -57.5920 2 -57.4305 3 -57.9722 4 -57.6496 5 -57.5642 6 -58.0247 7 -93.0751 8 -93.5282 9 -93.0587 10 -92.7926 11 -92.7832 12 -93.1734 13 -93.5763 14 -93.1396 15 -92.8336 16 -92.8010 17 -79.3757 18 -79.7193 19 -80.4379 20 -80.2503 21 -79.4964 22 -79.8092 23 -80.5023 24 -80.2970 25 -71.9834 26 -72.2374 27 -72.2538 28 -71.9491 29 -72.1621 30 -72.3414 31 -41.7077 32 -41.6145 33 -43.4183 34 -41.2275 35 -41.1832 36 -41.2865 37 -41.7688 38 -41.8040 39 -41.7407 40 -44.7596 41 -44.6929 42 -39.7660 43 -39.7383 44 -39.7002 45 -39.7706 46 -39.7306 47 -39.8126 48 -42.9288 49 -42.9457 50 -42.9221 51 -42.9679 52 -41.7670 53 -41.6781 54 -43.5350 55 -41.3703 56 -41.3072 57 -41.4458 58 -41.8194 59 -41.8490 60 -41.7973 61 -44.8259 62 -44.7407 63 -39.9201 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 5065.59645 3577.61325 5158.33885 590.12936 -453.06382 1366.83770 Hartree 7063.24025 5705.66068 7389.36788 491.55124 -380.03651 1323.84030 E(xc) -723.81351 -724.03240 -723.85392 0.27896 -0.29787 -0.11288 Local -14120.67532-11272.28493-14514.69242 -1073.64973 811.44992 -2692.49579 n-local -65.32615 -63.02178 -64.63402 0.03458 -0.27704 -1.22511 augment 10.96578 10.21257 10.07065 -0.36499 1.46770 -0.06164 Kinetic 2745.97356 2742.00357 2721.37465 -7.77103 20.70056 3.22268 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.2761915 -11.0863183 -11.2655789 0.2083834 -0.0570643 0.0052590 in kB -2.0073843 -1.9735831 -2.0054950 0.0370964 -0.0101586 0.0009362 external PRESSURE = -1.9954875 kB Pullay 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-.191E-04 -.543E-05 -.749E+02 0.570E+02 -.445E+02 0.805E+02 -.611E+02 0.459E+02 -.567E+01 0.414E+01 -.147E+01 -.259E-04 0.371E-04 -.197E-04 -.695E+02 0.113E+02 0.646E+02 0.746E+02 -.978E+01 -.694E+02 -.515E+01 -.153E+01 0.478E+01 0.814E-04 0.349E-04 -.477E-04 -.344E+02 0.828E+02 -.331E+02 0.363E+02 -.881E+02 0.375E+02 -.195E+01 0.539E+01 -.431E+01 0.308E-04 -.568E-04 0.607E-04 ----------------------------------------------------------------------------------------------- 0.394E+02 -.585E+02 -.318E+02 -.398E-12 0.227E-12 -.639E-13 -.394E+02 0.585E+02 0.318E+02 0.111E-02 0.149E-02 -.208E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.07491 10.58395 4.58484 0.005832 0.000153 -0.000020 7.63441 7.98050 3.85227 -0.002922 -0.003680 0.001701 3.72818 9.15939 3.10383 -0.002072 0.000467 -0.000352 19.73035 12.73290 7.60527 0.001294 0.003220 -0.001101 16.83239 11.57860 7.62266 -0.000491 -0.001556 0.004233 18.23232 15.47491 7.60336 -0.001646 0.004347 -0.001838 7.69285 9.84410 3.95765 0.002573 -0.004181 -0.004386 4.67430 10.75349 3.36987 0.001607 -0.001526 0.001783 10.43724 10.82810 5.09810 -0.000666 -0.006745 0.002426 13.11297 9.53855 5.11054 -0.000996 0.000968 0.001233 10.86835 8.48575 6.96448 -0.000504 0.001178 0.000031 18.54560 11.45623 6.88672 0.002729 0.000511 0.001194 19.65954 14.46556 6.93213 -0.001970 0.003969 -0.001335 19.45550 8.40388 6.83265 0.002606 0.003904 0.002951 17.50805 6.37582 5.77659 0.001183 0.004998 -0.001614 17.35523 7.29348 8.70120 -0.001145 -0.003586 0.005804 8.07137 10.50714 2.49096 -0.004177 -0.006113 -0.005583 8.89302 10.24842 5.02159 0.002078 -0.003530 -0.003741 5.40960 11.26914 1.95549 -0.002118 -0.003197 -0.002751 3.61437 11.97644 3.77412 0.001996 -0.000671 0.005417 18.47838 11.62130 5.24184 0.001246 -0.001427 0.004237 19.13754 9.96124 7.25133 0.007004 -0.001663 0.003130 19.53244 14.25028 5.27513 0.013380 -0.003197 -0.002824 21.08739 15.29356 7.16726 0.001064 0.007709 -0.003416 11.47993 9.57017 5.72297 -0.000107 -0.000182 0.004876 9.99414 9.24175 8.24575 -0.002147 -0.000811 0.000991 13.77215 11.13285 5.20340 0.006782 0.002756 0.000599 18.09497 7.35994 7.10417 0.002118 0.003608 -0.000847 18.41082 7.66863 10.00607 -0.001684 0.000328 0.000407 18.55942 5.12198 5.21728 -0.001913 -0.000019 -0.000381 5.72689 10.01144 5.46198 -0.001708 0.001978 -0.002386 6.31052 11.60048 4.94745 0.000942 0.002119 -0.003712 7.30517 10.90844 2.02939 0.001227 0.000660 -0.002794 7.47972 7.52075 4.83984 -0.001900 -0.004722 0.002889 8.58591 7.59981 3.45082 0.000251 -0.002382 0.000955 6.83112 7.63836 3.18204 -0.002472 0.000582 -0.000337 2.93263 9.28312 2.35301 -0.000662 0.002282 0.000097 3.26218 8.80441 4.03661 -0.001947 0.003150 -0.000046 4.40042 8.36330 2.74957 -0.002676 -0.002095 0.000003 4.85484 11.73198 1.30785 -0.001637 0.001553 -0.000079 2.76272 11.72925 4.16492 0.000536 -0.004209 0.001884 10.92878 11.22751 3.75036 0.004181 0.004850 -0.004982 10.40308 12.00465 6.01410 -0.001152 0.003851 0.002827 13.83261 8.49026 5.89895 0.000995 -0.008084 0.000779 13.17572 9.19234 3.65877 -0.000265 -0.002207 -0.001670 9.92361 7.50265 6.36090 0.002692 0.000583 -0.002744 12.05205 7.80076 7.55432 0.001818 -0.001084 -0.002352 9.04555 9.57154 8.08198 -0.001713 -0.004258 -0.003778 10.47403 9.84979 8.90593 -0.003329 -0.000338 -0.002611 14.45768 11.43195 4.51327 0.002333 -0.002059 -0.002127 13.94754 11.57651 6.10206 0.003387 0.000662 0.005228 19.60681 12.76364 8.70150 0.001882 0.002362 0.001436 20.75244 12.35740 7.41854 0.000344 0.006224 -0.002425 18.84666 12.46885 4.91435 0.000440 0.000019 -0.000898 16.83695 11.37967 8.70484 -0.005925 0.002126 0.003415 16.17007 10.83988 7.14582 -0.002249 -0.002748 0.003567 16.39947 12.57774 7.45986 -0.004305 -0.000244 0.000950 18.20963 16.48351 7.16240 -0.000456 -0.000366 0.001041 18.29401 15.58522 8.69754 0.000856 0.001814 -0.002307 17.27036 14.99158 7.37545 -0.002459 0.002558 0.001829 19.77196 14.99859 4.70592 0.004166 0.001088 -0.001697 21.09868 15.99392 7.83690 -0.001908 0.003924 0.002874 19.80142 8.30228 5.38129 -0.000123 0.001312 0.004166 20.63095 7.99563 7.65464 0.000451 -0.000165 0.002408 16.25514 5.73567 6.26942 -0.003275 0.003187 0.000783 17.26350 7.23270 4.58266 -0.000702 0.000794 0.000597 16.23891 8.28110 8.79448 -0.002769 -0.006841 0.001372 16.83909 5.90472 8.87698 0.004289 -0.002248 -0.001922 18.60856 8.64069 10.22976 -0.002955 -0.002211 -0.003689 19.22181 7.08689 10.20248 -0.002274 0.002816 0.001040 19.29773 5.34300 4.55307 -0.005645 0.000616 -0.002868 18.84569 4.36602 5.83555 -0.005215 -0.000879 -0.005540 ----------------------------------------------------------------------------------- total drift: -0.000632 -0.010606 -0.006952 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5137698032 eV energy without entropy= -383.5637681863 energy(sigma->0) = -383.53043593 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.491 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.671 1.493 0.013 2.178 5 0.672 1.505 0.017 2.194 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.959 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 1.900 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.335 1.961 13 0.672 0.959 0.318 1.949 14 0.673 0.966 0.275 1.914 15 0.679 0.981 0.236 1.896 16 0.679 0.979 0.237 1.896 17 1.244 2.949 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 3.176 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 0.154 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): 732.326 User time (sec): 658.676 System time (sec): 73.649 Elapsed time (sec): 734.346 Maximum memory used (kb): 1304552. Average memory used (kb): N/A Minor page faults: 394778 Major page faults: 0 Voluntary context switches: 12898