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 13:58:24 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 0.211 0.528 0.319- 31 1.10 32 1.11 8 1.86 7 1.88 2 0.262 0.397 0.270- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.132 0.456 0.220- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.651 0.639 0.494- 53 1.10 52 1.10 13 1.86 12 1.89 5 0.554 0.580 0.499- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.600 0.775 0.494- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.264 0.490 0.276- 17 1.65 18 1.66 2 1.87 1 1.88 8 0.164 0.536 0.238- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.356 0.540 0.353- 43 1.49 42 1.50 18 1.65 25 1.75 10 0.444 0.475 0.351- 45 1.49 44 1.52 27 1.73 25 1.75 11 0.370 0.422 0.478- 47 1.48 46 1.49 26 1.72 25 1.77 12 0.611 0.574 0.447- 22 1.65 21 1.66 5 1.87 4 1.89 13 0.648 0.725 0.449- 24 1.66 23 1.67 4 1.86 6 1.87 14 0.641 0.421 0.443- 64 1.49 63 1.49 22 1.65 28 1.73 15 0.575 0.321 0.372- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.571 0.366 0.567- 67 1.50 68 1.50 29 1.71 28 1.76 17 0.277 0.523 0.179- 33 0.98 7 1.65 18 0.304 0.511 0.348- 9 1.65 7 1.66 19 0.188 0.562 0.143- 40 0.96 8 1.68 20 0.128 0.597 0.265- 41 0.96 8 1.67 21 0.607 0.583 0.338- 54 0.98 12 1.66 22 0.631 0.500 0.471- 12 1.65 14 1.65 23 0.643 0.714 0.339- 61 0.97 13 1.67 24 0.695 0.767 0.464- 62 0.98 13 1.66 25 0.390 0.477 0.394- 10 1.75 9 1.75 11 1.77 26 0.341 0.461 0.563- 49 1.01 48 1.02 11 1.72 27 0.465 0.555 0.356- 51 1.01 50 1.03 10 1.73 28 0.595 0.370 0.461- 14 1.73 16 1.76 15 1.76 29 0.606 0.385 0.654- 69 1.02 70 1.02 16 1.71 30 0.610 0.258 0.335- 72 1.01 71 1.02 15 1.73 31 0.199 0.499 0.377- 1 1.10 32 0.219 0.579 0.342- 1 1.11 33 0.252 0.544 0.148- 17 0.98 34 0.257 0.374 0.336- 2 1.10 35 0.294 0.378 0.243- 2 1.10 36 0.236 0.380 0.225- 2 1.10 37 0.106 0.463 0.170- 3 1.10 38 0.117 0.439 0.282- 3 1.10 39 0.155 0.417 0.196- 3 1.10 40 0.170 0.585 0.100- 19 0.96 41 0.100 0.585 0.291- 20 0.96 42 0.372 0.560 0.262- 9 1.50 43 0.355 0.599 0.414- 9 1.49 44 0.470 0.423 0.406- 10 1.52 45 0.446 0.456 0.256- 10 1.49 46 0.339 0.373 0.437- 11 1.49 47 0.410 0.389 0.516- 11 1.48 48 0.309 0.477 0.552- 26 1.02 49 0.357 0.491 0.606- 26 1.01 50 0.490 0.570 0.312- 27 1.03 51 0.469 0.579 0.415- 27 1.01 52 0.647 0.640 0.567- 4 1.10 53 0.685 0.620 0.482- 4 1.10 54 0.620 0.625 0.315- 21 0.98 55 0.555 0.572 0.571- 5 1.10 56 0.533 0.542 0.469- 5 1.10 57 0.539 0.630 0.486- 5 1.10 58 0.599 0.826 0.464- 6 1.10 59 0.602 0.781 0.567- 6 1.10 60 0.568 0.751 0.478- 6 1.10 61 0.651 0.751 0.300- 23 0.97 62 0.695 0.802 0.510- 24 0.98 63 0.652 0.417 0.346- 14 1.49 64 0.680 0.401 0.497- 14 1.49 65 0.534 0.289 0.405- 15 1.49 66 0.567 0.363 0.293- 15 1.49 67 0.533 0.415 0.574- 16 1.50 68 0.554 0.296 0.579- 16 1.50 69 0.612 0.433 0.669- 29 1.02 70 0.633 0.356 0.667- 29 1.02 71 0.635 0.269 0.290- 30 1.02 72 0.620 0.220 0.375- 30 1.01 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) 0.210590140 0.527676580 0.318537920 0.262475900 0.397142990 0.270092720 0.132248020 0.456495880 0.219940600 0.650556650 0.638884170 0.494151240 0.554408070 0.580318670 0.498609780 0.599863550 0.775236290 0.493556190 0.264192920 0.490269000 0.276443080 0.163911270 0.536198080 0.237741010 0.355517200 0.540079450 0.352763870 0.444196720 0.474850070 0.351422550 0.370072180 0.422400740 0.477986080 0.610987600 0.574412070 0.447247650 0.647575310 0.725269780 0.448644790 0.640796860 0.421348150 0.442516270 0.575467470 0.320675320 0.372057300 0.570709160 0.366223120 0.567052470 0.277007640 0.523100700 0.178515870 0.303963840 0.511162960 0.347757090 0.188164330 0.562351370 0.143249660 0.128328540 0.596975520 0.265110570 0.607190040 0.582757400 0.337634270 0.630898980 0.499672970 0.470705120 0.643388920 0.713910540 0.338613820 0.694853070 0.766996860 0.464118560 0.390103230 0.476669500 0.394145410 0.341104330 0.460797350 0.562554900 0.465398810 0.555418320 0.355899100 0.595166960 0.369904330 0.460793250 0.605525060 0.384901240 0.653727070 0.610496110 0.257663000 0.334681250 0.198971520 0.499131610 0.377171230 0.218546890 0.578651620 0.342430100 0.251500040 0.543614880 0.148003510 0.257251380 0.374339300 0.335951410 0.294198080 0.378194300 0.243405940 0.235726970 0.380352450 0.225348680 0.105706400 0.462706380 0.169773050 0.116691710 0.438878710 0.282262300 0.154666400 0.416592060 0.196399960 0.169762680 0.585249210 0.100390520 0.100182510 0.584584660 0.290941080 0.372037020 0.560259790 0.262487120 0.354816850 0.598693060 0.414304880 0.469585250 0.423466260 0.405802830 0.446179440 0.455960140 0.255710080 0.338769680 0.373366660 0.437343600 0.409692780 0.388802510 0.516216450 0.309356980 0.476739220 0.551540320 0.357153060 0.490815080 0.606481660 0.489714570 0.570050360 0.311537760 0.469248450 0.578677460 0.415187540 0.646652640 0.640359070 0.567300170 0.684610340 0.620333850 0.481751870 0.619758180 0.624867290 0.315141440 0.555141860 0.571682020 0.570928650 0.532644700 0.541916340 0.469261530 0.538983680 0.629551900 0.486072080 0.599057670 0.825625330 0.464021470 0.601880080 0.780808190 0.566613350 0.567818430 0.750992500 0.478353760 0.651087210 0.751451350 0.300397970 0.695302680 0.801947980 0.509955180 0.652158490 0.416583610 0.346046160 0.679777870 0.400715780 0.497396210 0.533905630 0.288685430 0.404923300 0.567420870 0.363370610 0.292635030 0.533066590 0.415248140 0.573564630 0.553561470 0.296356750 0.578720200 0.612264870 0.433450220 0.668982060 0.632833330 0.356050820 0.667357870 0.635052550 0.268715270 0.289995510 0.619781130 0.219702340 0.375430250 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) 0.21059014 0.52767658 0.31853792 0.26247590 0.39714299 0.27009272 0.13224802 0.45649588 0.21994060 0.65055665 0.63888417 0.49415124 0.55440807 0.58031867 0.49860978 0.59986355 0.77523629 0.49355619 0.26419292 0.49026900 0.27644308 0.16391127 0.53619808 0.23774101 0.35551720 0.54007945 0.35276387 0.44419672 0.47485007 0.35142255 0.37007218 0.42240074 0.47798608 0.61098760 0.57441207 0.44724765 0.64757531 0.72526978 0.44864479 0.64079686 0.42134815 0.44251627 0.57546747 0.32067532 0.37205730 0.57070916 0.36622312 0.56705247 0.27700764 0.52310070 0.17851587 0.30396384 0.51116296 0.34775709 0.18816433 0.56235137 0.14324966 0.12832854 0.59697552 0.26511057 0.60719004 0.58275740 0.33763427 0.63089898 0.49967297 0.47070512 0.64338892 0.71391054 0.33861382 0.69485307 0.76699686 0.46411856 0.39010323 0.47666950 0.39414541 0.34110433 0.46079735 0.56255490 0.46539881 0.55541832 0.35589910 0.59516696 0.36990433 0.46079325 0.60552506 0.38490124 0.65372707 0.61049611 0.25766300 0.33468125 0.19897152 0.49913161 0.37717123 0.21854689 0.57865162 0.34243010 0.25150004 0.54361488 0.14800351 0.25725138 0.37433930 0.33595141 0.29419808 0.37819430 0.24340594 0.23572697 0.38035245 0.22534868 0.10570640 0.46270638 0.16977305 0.11669171 0.43887871 0.28226230 0.15466640 0.41659206 0.19639996 0.16976268 0.58524921 0.10039052 0.10018251 0.58458466 0.29094108 0.37203702 0.56025979 0.26248712 0.35481685 0.59869306 0.41430488 0.46958525 0.42346626 0.40580283 0.44617944 0.45596014 0.25571008 0.33876968 0.37336666 0.43734360 0.40969278 0.38880251 0.51621645 0.30935698 0.47673922 0.55154032 0.35715306 0.49081508 0.60648166 0.48971457 0.57005036 0.31153776 0.46924845 0.57867746 0.41518754 0.64665264 0.64035907 0.56730017 0.68461034 0.62033385 0.48175187 0.61975818 0.62486729 0.31514144 0.55514186 0.57168202 0.57092865 0.53264470 0.54191634 0.46926153 0.53898368 0.62955190 0.48607208 0.59905767 0.82562533 0.46402147 0.60188008 0.78080819 0.56661335 0.56781843 0.75099250 0.47835376 0.65108721 0.75145135 0.30039797 0.69530268 0.80194798 0.50995518 0.65215849 0.41658361 0.34604616 0.67977787 0.40071578 0.49739621 0.53390563 0.28868543 0.40492330 0.56742087 0.36337061 0.29263503 0.53306659 0.41524814 0.57356463 0.55356147 0.29635675 0.57872020 0.61226487 0.43345022 0.66898206 0.63283333 0.35605082 0.66735787 0.63505255 0.26871527 0.28999551 0.61978113 0.21970234 0.37543025 position of ions in cartesian coordinates (Angst): 6.31770420 10.55353160 4.77806880 7.87427700 7.94285980 4.05139080 3.96744060 9.12991760 3.29910900 19.51669950 12.77768340 7.41226860 16.63224210 11.60637340 7.47914670 17.99590650 15.50472580 7.40334285 7.92578760 9.80538000 4.14664620 4.91733810 10.72396160 3.56611515 10.66551600 10.80158900 5.29145805 13.32590160 9.49700140 5.27133825 11.10216540 8.44801480 7.16979120 18.32962800 11.48824140 6.70871475 19.42725930 14.50539560 6.72967185 19.22390580 8.42696300 6.63774405 17.26402410 6.41350640 5.58085950 17.12127480 7.32446240 8.50578705 8.31022920 10.46201400 2.67773805 9.11891520 10.22325920 5.21635635 5.64492990 11.24702740 2.14874490 3.84985620 11.93951040 3.97665855 18.21570120 11.65514800 5.06451405 18.92696940 9.99345940 7.06057680 19.30166760 14.27821080 5.07920730 20.84559210 15.33993720 6.96177840 11.70309690 9.53339000 5.91218115 10.23312990 9.21594700 8.43832350 13.96196430 11.10836640 5.33848650 17.85500880 7.39808660 6.91189875 18.16575180 7.69802480 9.80590605 18.31488330 5.15326000 5.02021875 5.96914560 9.98263220 5.65756845 6.55640670 11.57303240 5.13645150 7.54500120 10.87229760 2.22005265 7.71754140 7.48678600 5.03927115 8.82594240 7.56388600 3.65108910 7.07180910 7.60704900 3.38023020 3.17119200 9.25412760 2.54659575 3.50075130 8.77757420 4.23393450 4.63999200 8.33184120 2.94599940 5.09288040 11.70498420 1.50585780 3.00547530 11.69169320 4.36411620 11.16111060 11.20519580 3.93730680 10.64450550 11.97386120 6.21457320 14.08755750 8.46932520 6.08704245 13.38538320 9.11920280 3.83565120 10.16309040 7.46733320 6.56015400 12.29078340 7.77605020 7.74324675 9.28070940 9.53478440 8.27310480 10.71459180 9.81630160 9.09722490 14.69143710 11.40100720 4.67306640 14.07745350 11.57354920 6.22781310 19.39957920 12.80718140 8.50950255 20.53831020 12.40667700 7.22627805 18.59274540 12.49734580 4.72712160 16.65425580 11.43364040 8.56392975 15.97934100 10.83832680 7.03892295 16.16951040 12.59103800 7.29108120 17.97173010 16.51250660 6.96032205 18.05640240 15.61616380 8.49920025 17.03455290 15.01985000 7.17530640 19.53261630 15.02902700 4.50596955 20.85908040 16.03895960 7.64932770 19.56475470 8.33167220 5.19069240 20.39333610 8.01431560 7.46094315 16.01716890 5.77370860 6.07384950 17.02262610 7.26741220 4.38952545 15.99199770 8.30496280 8.60346945 16.60684410 5.92713500 8.68080300 18.36794610 8.66900440 10.03473090 18.98499990 7.12101640 10.01036805 19.05157650 5.37430540 4.34993265 18.59343390 4.39404680 5.63145375 -------------------------------------------------------------------------------------------------------- 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 563018. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7986. 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 2390 Maximum index for augmentation-charges 1424 (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) : 0.1448542E+04 (-0.4419699E+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 = 14392.38014871 -Hartree energ DENC = -19911.25024657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85564371 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01061404 eigenvalues EBANDS = -1102.30445303 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.54165905 eV energy without entropy = 1448.53104501 energy(sigma->0) = 1448.53812104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223903E+04 (-0.1148808E+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 = 14392.38014871 -Hartree energ DENC = -19911.25024657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85564371 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05907906 eigenvalues EBANDS = -2326.25588298 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.63869412 eV energy without entropy = 224.57961506 energy(sigma->0) = 224.61900110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5871972E+03 (-0.5840549E+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 = 14392.38014871 -Hartree energ DENC = -19911.25024657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85564371 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02436596 eigenvalues EBANDS = -2913.41833804 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.55847404 eV energy without entropy = -362.58284000 energy(sigma->0) = -362.56659603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7072172E+02 (-0.7047244E+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 = 14392.38014871 -Hartree energ DENC = -19911.25024657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85564371 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03982950 eigenvalues EBANDS = -2984.15552546 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.28019791 eV energy without entropy = -433.32002741 energy(sigma->0) = -433.29347441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1592715E+01 (-0.1590061E+01) number of electron 184.0000045 magnetization augmentation part 8.2821852 magnetization Broyden mixing: rms(total) = 0.42576E+01 rms(broyden)= 0.42552E+01 rms(prec ) = 0.44176E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14392.38014871 -Hartree energ DENC = -19911.25024657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85564371 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03999837 eigenvalues EBANDS = -2985.74840924 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.87291282 eV energy without entropy = -434.91291120 energy(sigma->0) = -434.88624561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4585931E+02 (-0.1476483E+02) number of electron 184.0000035 magnetization augmentation part 6.3910552 magnetization Broyden mixing: rms(total) = 0.20793E+01 rms(broyden)= 0.20785E+01 rms(prec ) = 0.21178E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1507 1.1507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14392.38014871 -Hartree energ DENC = -20339.54914603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.12792007 PAW double counting = 10117.76246978 -9972.26662343 entropy T*S EENTRO = 0.04670144 eigenvalues EBANDS = -2531.75678227 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.01360613 eV energy without entropy = -389.06030757 energy(sigma->0) = -389.02917328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3449158E+01 (-0.1363845E+01) number of electron 184.0000034 magnetization augmentation part 6.0983503 magnetization Broyden mixing: rms(total) = 0.10401E+01 rms(broyden)= 0.10399E+01 rms(prec ) = 0.10655E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2870 1.2870 1.2870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14392.38014871 -Hartree energ DENC = -20482.52469463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.31571677 PAW double counting = 15008.37613982 -14863.60037344 entropy T*S EENTRO = 0.02728535 eigenvalues EBANDS = -2392.78037622 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.56444804 eV energy without entropy = -385.59173339 energy(sigma->0) = -385.57354315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1458979E+01 (-0.2377434E+00) number of electron 184.0000034 magnetization augmentation part 6.1933683 magnetization Broyden mixing: rms(total) = 0.43136E+00 rms(broyden)= 0.43130E+00 rms(prec ) = 0.45047E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4741 2.2726 1.0748 1.0748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14392.38014871 -Hartree energ DENC = -20555.93353885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.28192246 PAW double counting = 17221.98654778 -17077.41973548 entropy T*S EENTRO = 0.02687125 eigenvalues EBANDS = -2321.66939037 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.10546890 eV energy without entropy = -384.13234015 energy(sigma->0) = -384.11442598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5571838E+00 (-0.1167366E+00) number of electron 184.0000033 magnetization augmentation part 6.1659816 magnetization Broyden mixing: rms(total) = 0.12267E+00 rms(broyden)= 0.12254E+00 rms(prec ) = 0.14153E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3338 2.2776 1.1430 0.9572 0.9572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14392.38014871 -Hartree energ DENC = -20639.27144140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.47479739 PAW double counting = 18907.17814404 -18762.91846576 entropy T*S EENTRO = 0.02036002 eigenvalues EBANDS = -2241.65353371 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54828512 eV energy without entropy = -383.56864513 energy(sigma->0) = -383.55507179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7771897E-01 (-0.1889236E-01) number of electron 184.0000034 magnetization augmentation part 6.1586382 magnetization Broyden mixing: rms(total) = 0.82343E-01 rms(broyden)= 0.82256E-01 rms(prec ) = 0.99043E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2539 2.2923 1.2078 0.9163 0.9265 0.9265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14392.38014871 -Hartree energ DENC = -20657.18814766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.91751344 PAW double counting = 18954.88319799 -18810.58813512 entropy T*S EENTRO = 0.04062880 eigenvalues EBANDS = -2224.15747790 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47056615 eV energy without entropy = -383.51119495 energy(sigma->0) = -383.48410908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2278126E-01 (-0.8460442E-02) number of electron 184.0000033 magnetization augmentation part 6.1536296 magnetization Broyden mixing: rms(total) = 0.64632E-01 rms(broyden)= 0.64528E-01 rms(prec ) = 0.80696E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2337 2.1354 1.7400 1.0700 1.0700 0.6934 0.6934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14392.38014871 -Hartree energ DENC = -20669.83209591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.18826374 PAW double counting = 18980.61956868 -18836.28946125 entropy T*S EENTRO = 0.03986284 eigenvalues EBANDS = -2211.79577729 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44778488 eV energy without entropy = -383.48764772 energy(sigma->0) = -383.46107250 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2174849E-01 (-0.2296980E-02) number of electron 184.0000034 magnetization augmentation part 6.1536073 magnetization Broyden mixing: rms(total) = 0.51565E-01 rms(broyden)= 0.51430E-01 rms(prec ) = 0.65650E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2274 2.0851 2.0851 1.0180 1.0180 0.9732 0.9732 0.4392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14392.38014871 -Hartree energ DENC = -20685.15431653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.42836516 PAW double counting = 18957.86696404 -18813.48323765 entropy T*S EENTRO = 0.04219343 eigenvalues EBANDS = -2196.74785915 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42603639 eV energy without entropy = -383.46822982 energy(sigma->0) = -383.44010087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1086005E-01 (-0.1720582E-02) number of electron 184.0000033 magnetization augmentation part 6.1499347 magnetization Broyden mixing: rms(total) = 0.46619E-01 rms(broyden)= 0.46474E-01 rms(prec ) = 0.58487E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2458 2.4482 2.4482 1.1451 1.1451 1.0060 0.6993 0.6993 0.3753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14392.38014871 -Hartree energ DENC = -20698.60095731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.66833119 PAW double counting = 18961.21603372 -18816.80686832 entropy T*S EENTRO = 0.04064878 eigenvalues EBANDS = -2183.55421871 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41517634 eV energy without entropy = -383.45582512 energy(sigma->0) = -383.42872593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4586871E-02 (-0.4024529E-02) number of electron 184.0000034 magnetization augmentation part 6.1505450 magnetization Broyden mixing: rms(total) = 0.46826E-01 rms(broyden)= 0.46623E-01 rms(prec ) = 0.54738E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2385 2.9359 2.5562 1.0492 1.0492 0.9366 0.9366 0.8676 0.4815 0.3334 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14392.38014871 -Hartree energ DENC = -20713.21228095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.88345325 PAW double counting = 18949.17344801 -18804.73060549 entropy T*S EENTRO = 0.04264789 eigenvalues EBANDS = -2169.18910648 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41058947 eV energy without entropy = -383.45323736 energy(sigma->0) = -383.42480543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.9688826E-03 (-0.1239296E-02) number of electron 184.0000034 magnetization augmentation part 6.1483182 magnetization Broyden mixing: rms(total) = 0.24202E-01 rms(broyden)= 0.24093E-01 rms(prec ) = 0.30582E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2684 3.3305 2.5403 1.1990 1.1990 1.0073 1.0073 0.8109 0.8109 0.3897 0.3897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14392.38014871 -Hartree energ DENC = -20724.18043132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.02638333 PAW double counting = 18929.35176642 -18784.89177397 entropy T*S EENTRO = 0.04090854 eigenvalues EBANDS = -2158.37832791 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40962058 eV energy without entropy = -383.45052912 energy(sigma->0) = -383.42325676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.9724681E-02 (-0.1016588E-02) number of electron 184.0000033 magnetization augmentation part 6.1467322 magnetization Broyden mixing: rms(total) = 0.13576E-01 rms(broyden)= 0.13489E-01 rms(prec ) = 0.17930E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3501 3.9801 2.4469 1.7622 1.3066 0.9841 0.9841 1.0098 0.8036 0.8036 0.3848 0.3848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14392.38014871 -Hartree energ DENC = -20734.05478744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10450402 PAW double counting = 18905.58945851 -18761.12240970 entropy T*S EENTRO = 0.03995056 eigenvalues EBANDS = -2148.59791553 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41934527 eV energy without entropy = -383.45929583 energy(sigma->0) = -383.43266212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1144886E-01 (-0.3420500E-03) number of electron 184.0000033 magnetization augmentation part 6.1466215 magnetization Broyden mixing: rms(total) = 0.88995E-02 rms(broyden)= 0.88940E-02 rms(prec ) = 0.11354E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4257 4.7315 2.4870 2.2862 1.0918 1.0918 1.0950 1.0950 0.8695 0.7944 0.7944 0.3860 0.3860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14392.38014871 -Hartree energ DENC = -20742.70999393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16449843 PAW double counting = 18897.55417699 -18753.08549541 entropy T*S EENTRO = 0.03981325 eigenvalues EBANDS = -2140.01564776 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43079413 eV energy without entropy = -383.47060737 energy(sigma->0) = -383.44406521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.8579152E-02 (-0.1477125E-03) number of electron 184.0000033 magnetization augmentation part 6.1471504 magnetization Broyden mixing: rms(total) = 0.63840E-02 rms(broyden)= 0.63809E-02 rms(prec ) = 0.78160E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4604 5.3219 2.4936 2.4936 1.2130 1.2130 1.0728 0.9929 0.9929 0.8216 0.8216 0.7775 0.3852 0.3852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14392.38014871 -Hartree energ DENC = -20746.95834310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17714592 PAW double counting = 18894.02941754 -18749.55968704 entropy T*S EENTRO = 0.03987781 eigenvalues EBANDS = -2135.78963872 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43937328 eV energy without entropy = -383.47925109 energy(sigma->0) = -383.45266588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6669982E-02 (-0.2865428E-04) number of electron 184.0000033 magnetization augmentation part 6.1468780 magnetization Broyden mixing: rms(total) = 0.42080E-02 rms(broyden)= 0.42054E-02 rms(prec ) = 0.52771E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5688 6.2214 2.9039 2.4469 1.4355 1.3617 1.3617 1.0353 1.0353 0.8001 0.8001 0.9472 0.8438 0.3854 0.3854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14392.38014871 -Hartree energ DENC = -20748.81811581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17853556 PAW double counting = 18899.58478481 -18755.11517521 entropy T*S EENTRO = 0.03984913 eigenvalues EBANDS = -2133.93777605 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44604326 eV energy without entropy = -383.48589239 energy(sigma->0) = -383.45932631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8151156E-02 (-0.5096059E-04) number of electron 184.0000034 magnetization augmentation part 6.1468262 magnetization Broyden mixing: rms(total) = 0.21434E-02 rms(broyden)= 0.21314E-02 rms(prec ) = 0.28093E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5790 6.7107 3.1132 2.3272 1.6491 1.3529 1.3529 1.0319 1.0319 0.9796 0.9796 0.8093 0.8093 0.7662 0.3854 0.3854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14392.38014871 -Hartree energ DENC = -20750.39046544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16998469 PAW double counting = 18906.64905400 -18762.17850814 entropy T*S EENTRO = 0.03990456 eigenvalues EBANDS = -2132.36601840 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45419442 eV energy without entropy = -383.49409898 energy(sigma->0) = -383.46749594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3099943E-02 (-0.1292066E-04) number of electron 184.0000034 magnetization augmentation part 6.1467201 magnetization Broyden mixing: rms(total) = 0.13078E-02 rms(broyden)= 0.13072E-02 rms(prec ) = 0.18164E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6513 7.3236 3.5170 2.3193 2.3193 1.2956 1.2956 1.0578 1.0578 1.1252 1.1252 0.7927 0.7927 0.8144 0.8144 0.3854 0.3854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14392.38014871 -Hartree energ DENC = -20750.79575197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16517299 PAW double counting = 18907.14408867 -18762.67318816 entropy T*S EENTRO = 0.03983378 eigenvalues EBANDS = -2131.95930398 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45729436 eV energy without entropy = -383.49712814 energy(sigma->0) = -383.47057229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.3117560E-02 (-0.1705624E-04) number of electron 184.0000034 magnetization augmentation part 6.1466226 magnetization Broyden mixing: rms(total) = 0.12144E-02 rms(broyden)= 0.12123E-02 rms(prec ) = 0.14655E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6784 7.6035 3.9560 2.3724 2.3724 1.4710 1.4710 1.0650 1.0650 1.0116 1.0116 0.9816 0.9816 0.7949 0.7949 0.8089 0.3854 0.3854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14392.38014871 -Hartree energ DENC = -20751.12120783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15997650 PAW double counting = 18908.53977327 -18764.06880244 entropy T*S EENTRO = 0.03982735 eigenvalues EBANDS = -2131.63183308 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46041192 eV energy without entropy = -383.50023928 energy(sigma->0) = -383.47368771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1068255E-02 (-0.4282925E-05) number of electron 184.0000034 magnetization augmentation part 6.1465852 magnetization Broyden mixing: rms(total) = 0.89367E-03 rms(broyden)= 0.89241E-03 rms(prec ) = 0.10578E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7526 8.0813 4.6885 2.5405 2.5405 1.6308 1.6308 1.0986 1.0986 1.0691 1.0691 1.1028 0.7980 0.7980 0.9124 0.9124 0.8044 0.3854 0.3854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14392.38014871 -Hartree energ DENC = -20751.21815613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15849399 PAW double counting = 18908.76172379 -18764.29083370 entropy T*S EENTRO = 0.03978960 eigenvalues EBANDS = -2131.53435204 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46148018 eV energy without entropy = -383.50126978 energy(sigma->0) = -383.47474338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.8132746E-03 (-0.4175227E-05) number of electron 184.0000034 magnetization augmentation part 6.1466846 magnetization Broyden mixing: rms(total) = 0.59894E-03 rms(broyden)= 0.59608E-03 rms(prec ) = 0.69855E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7416 8.2123 4.9466 2.6302 2.5709 1.5243 1.5243 1.1693 1.1693 1.2089 1.0244 1.0244 1.0344 1.0344 0.7968 0.7968 0.8259 0.8259 0.3854 0.3854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14392.38014871 -Hartree energ DENC = -20751.25386962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15645990 PAW double counting = 18907.98713087 -18763.51607878 entropy T*S EENTRO = 0.03980747 eigenvalues EBANDS = -2131.49759760 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46229345 eV energy without entropy = -383.50210092 energy(sigma->0) = -383.47556261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1878671E-03 (-0.4291030E-06) number of electron 184.0000034 magnetization augmentation part 6.1466394 magnetization Broyden mixing: rms(total) = 0.33285E-03 rms(broyden)= 0.33218E-03 rms(prec ) = 0.40506E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7710 8.3352 5.1384 2.6693 2.6693 1.7865 1.7865 1.2584 1.2584 1.2225 1.2225 1.0769 1.0769 0.3854 0.3854 0.7984 0.7984 0.9553 0.9014 0.9014 0.7942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14392.38014871 -Hartree energ DENC = -20751.29393400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15731045 PAW double counting = 18908.00496326 -18763.53406756 entropy T*S EENTRO = 0.03978563 eigenvalues EBANDS = -2131.45839340 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46248132 eV energy without entropy = -383.50226695 energy(sigma->0) = -383.47574319 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1981621E-03 (-0.8860410E-06) number of electron 184.0000034 magnetization augmentation part 6.1465645 magnetization Broyden mixing: rms(total) = 0.31711E-03 rms(broyden)= 0.31669E-03 rms(prec ) = 0.35620E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7684 8.4972 5.5536 2.9499 2.5458 1.8566 1.8566 1.1621 1.1621 0.3854 0.3854 1.0429 1.0429 1.2503 1.2503 0.7982 0.7982 0.9982 0.9982 0.8759 0.8759 0.8504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14392.38014871 -Hartree energ DENC = -20751.31942532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15745187 PAW double counting = 18907.78353475 -18763.31278900 entropy T*S EENTRO = 0.03978454 eigenvalues EBANDS = -2131.43309063 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46267948 eV energy without entropy = -383.50246402 energy(sigma->0) = -383.47594099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5978581E-04 (-0.2093358E-06) number of electron 184.0000034 magnetization augmentation part 6.1465654 magnetization Broyden mixing: rms(total) = 0.24283E-03 rms(broyden)= 0.24257E-03 rms(prec ) = 0.27353E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7861 8.5362 5.7029 3.1366 2.3352 2.3352 1.3574 1.3574 1.6203 1.6203 1.0880 1.0880 1.1462 1.1462 0.3854 0.3854 0.7974 0.7974 0.8981 0.8981 0.9657 0.8912 0.8055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14392.38014871 -Hartree energ DENC = -20751.32322837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15715962 PAW double counting = 18907.62986130 -18763.15906446 entropy T*S EENTRO = 0.03977766 eigenvalues EBANDS = -2131.42909933 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46273927 eV energy without entropy = -383.50251692 energy(sigma->0) = -383.47599849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.5547097E-04 (-0.3762518E-06) number of electron 184.0000034 magnetization augmentation part 6.1466362 magnetization Broyden mixing: rms(total) = 0.17638E-03 rms(broyden)= 0.17618E-03 rms(prec ) = 0.19483E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8085 8.6369 6.1202 3.7485 2.5657 2.3715 1.6960 1.2011 1.2011 1.4124 1.4124 1.1394 1.1394 0.3854 0.3854 1.0527 1.0527 0.7975 0.7975 0.9871 0.9871 0.8551 0.8551 0.7950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14392.38014871 -Hartree energ DENC = -20751.32597519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15690220 PAW double counting = 18907.46581245 -18762.99492155 entropy T*S EENTRO = 0.03977901 eigenvalues EBANDS = -2131.42624596 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46279474 eV energy without entropy = -383.50257375 energy(sigma->0) = -383.47605441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2908530E-04 (-0.1362575E-06) number of electron 184.0000034 magnetization augmentation part 6.1466258 magnetization Broyden mixing: rms(total) = 0.10126E-03 rms(broyden)= 0.10117E-03 rms(prec ) = 0.11300E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8089 8.6400 6.3701 3.9770 2.5321 2.5321 1.6732 1.6732 1.1725 1.1725 1.3980 1.1392 1.1392 0.3854 0.3854 1.0901 1.0901 0.7979 0.7979 1.0094 1.0094 0.8925 0.8925 0.8218 0.8218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14392.38014871 -Hartree energ DENC = -20751.33760781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15712310 PAW double counting = 18907.47424395 -18763.00341539 entropy T*S EENTRO = 0.03977821 eigenvalues EBANDS = -2131.41480019 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46282382 eV energy without entropy = -383.50260203 energy(sigma->0) = -383.47608322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1209014E-04 (-0.7484351E-07) number of electron 184.0000034 magnetization augmentation part 6.1466050 magnetization Broyden mixing: rms(total) = 0.53909E-04 rms(broyden)= 0.53815E-04 rms(prec ) = 0.64645E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8205 8.7268 6.6280 4.2868 2.5931 2.5931 1.8573 1.8573 1.1561 1.1561 1.1509 1.1509 0.3854 0.3854 1.1675 1.1675 1.0236 1.0236 1.0956 1.0956 0.7977 0.7977 0.8842 0.8842 0.8237 0.8237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14392.38014871 -Hartree energ DENC = -20751.34088512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15715051 PAW double counting = 18907.50162775 -18763.03080645 entropy T*S EENTRO = 0.03977685 eigenvalues EBANDS = -2131.41155376 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46283591 eV energy without entropy = -383.50261276 energy(sigma->0) = -383.47609486 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1040630E-04 (-0.3374020E-07) number of electron 184.0000034 magnetization augmentation part 6.1466071 magnetization Broyden mixing: rms(total) = 0.44210E-04 rms(broyden)= 0.44169E-04 rms(prec ) = 0.51249E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8433 8.8376 6.9264 4.6190 2.8716 2.3691 1.9735 1.9735 1.1334 1.1334 1.3733 1.3733 1.2556 1.2556 1.0638 1.0638 0.3854 0.3854 1.0275 1.0275 0.7977 0.7977 0.8661 0.8661 0.9044 0.8228 0.8228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14392.38014871 -Hartree energ DENC = -20751.34467175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15712251 PAW double counting = 18907.53466398 -18763.06382090 entropy T*S EENTRO = 0.03977639 eigenvalues EBANDS = -2131.40777085 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46284632 eV energy without entropy = -383.50262271 energy(sigma->0) = -383.47610512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.7039172E-05 (-0.2163316E-07) number of electron 184.0000034 magnetization augmentation part 6.1466071 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14392.38014871 -Hartree energ DENC = -20751.34679846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15710530 PAW double counting = 18907.55729524 -18763.08643700 entropy T*S EENTRO = 0.03977468 eigenvalues EBANDS = -2131.40564743 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46285336 eV energy without entropy = -383.50262804 energy(sigma->0) = -383.47611158 -------------------------------------------------------------------------------------------------------- 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 -57.5868 2 -57.4181 3 -57.9588 4 -57.6355 5 -57.5398 6 -58.0179 7 -93.0478 8 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-.192E+01 0.549E+01 -.433E+01 0.711E-05 0.677E-05 0.332E-04 ----------------------------------------------------------------------------------------------- 0.385E+02 -.585E+02 -.322E+02 0.192E-12 0.341E-12 -.171E-12 -.385E+02 0.585E+02 0.321E+02 0.257E-03 -.770E-03 0.731E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.31770 10.55353 4.77807 -0.061371 0.031834 0.016819 7.87428 7.94286 4.05139 -0.007691 0.053712 0.001232 3.96744 9.12992 3.29911 0.011875 -0.014241 -0.015162 19.51670 12.77768 7.41227 -0.082395 -0.105809 -0.018379 16.63224 11.60637 7.47915 -0.039632 0.029742 -0.016096 17.99591 15.50473 7.40334 -0.028428 0.025000 0.027666 7.92579 9.80538 4.14665 0.164854 0.080792 0.090765 4.91734 10.72396 3.56612 -0.100781 0.013501 -0.053726 10.66552 10.80159 5.29146 0.049491 -0.101928 -0.062944 13.32590 9.49700 5.27134 0.124826 -0.025676 0.353537 11.10217 8.44801 7.16979 -0.002040 0.204527 -0.282524 18.32963 11.48824 6.70871 -0.009872 0.062336 0.049076 19.42726 14.50540 6.72967 -0.067732 -0.102407 0.157513 19.22391 8.42696 6.63774 -0.072781 0.188657 0.082518 17.26402 6.41351 5.58086 0.236189 -0.176988 0.002108 17.12127 7.32446 8.50579 -0.477188 -0.154750 -0.293861 8.31023 10.46201 2.67774 -0.093778 -0.008371 -0.023035 9.11892 10.22326 5.21636 0.029343 0.028604 -0.032463 5.64493 11.24703 2.14874 0.202684 -0.190246 0.290391 3.84986 11.93951 3.97666 0.373596 0.087626 -0.157920 18.21570 11.65515 5.06451 0.046561 0.087748 0.000973 18.92697 9.99346 7.06058 0.045897 -0.101378 -0.019580 19.30167 14.27821 5.07921 0.024717 0.088101 -0.187386 20.84559 15.33994 6.96178 0.147042 0.495613 0.391711 11.70310 9.53339 5.91218 0.051233 -0.023955 -0.006039 10.23313 9.21595 8.43832 -0.142088 -0.128425 -0.057787 13.96196 11.10837 5.33849 0.178543 -0.143541 -0.645676 17.85501 7.39809 6.91190 0.037685 -0.004317 -0.035629 18.16575 7.69802 9.80591 0.523392 0.024801 0.334293 18.31488 5.15326 5.02022 -0.079661 0.285965 -0.155572 5.96915 9.98263 5.65757 0.011398 0.031013 -0.033117 6.55641 11.57303 5.13645 0.003153 -0.068783 -0.018573 7.54500 10.87230 2.22005 0.046138 -0.018029 0.007139 7.71754 7.48679 5.03927 -0.008522 -0.016742 0.019166 8.82594 7.56389 3.65109 0.013813 -0.011885 -0.006871 7.07181 7.60705 3.38023 -0.041726 -0.056037 -0.034396 3.17119 9.25413 2.54660 0.042154 -0.001379 0.039647 3.50075 8.77757 4.23393 0.012239 0.010623 -0.033546 4.63999 8.33184 2.94600 -0.035223 0.018014 0.011649 5.09288 11.70498 1.50586 -0.208624 0.170151 -0.231369 3.00548 11.69169 4.36412 -0.334527 -0.107991 0.154846 11.16111 11.20520 3.93731 -0.059503 -0.030788 0.120039 10.64451 11.97386 6.21457 -0.022858 0.001119 -0.013996 14.08756 8.46933 6.08704 -0.166261 0.178379 -0.177429 13.38538 9.11920 3.83565 0.005106 -0.033442 -0.125437 10.16309 7.46733 6.56015 -0.035033 -0.048768 0.008855 12.29078 7.77605 7.74325 0.106343 -0.073336 0.071570 9.28071 9.53478 8.27310 0.044135 0.016663 0.035379 10.71459 9.81630 9.09722 0.035878 0.127326 0.121133 14.69144 11.40101 4.67307 -0.335819 -0.143811 0.317062 14.07745 11.57355 6.22781 0.040684 0.152421 0.243401 19.39958 12.80718 8.50950 -0.020612 0.018815 -0.010206 20.53831 12.40668 7.22628 0.063711 -0.000401 -0.038527 18.59275 12.49735 4.72712 -0.036204 -0.079178 0.032457 16.65426 11.43364 8.56393 0.032287 0.041496 0.067479 15.97934 10.83833 7.03892 0.023319 -0.007880 -0.008586 16.16951 12.59104 7.29108 0.059641 -0.072276 0.041003 17.97173 16.51251 6.96032 -0.009682 0.007554 0.012671 18.05640 15.61616 8.49920 0.005783 -0.001751 -0.059886 17.03455 15.01985 7.17531 0.002838 0.003037 0.003450 19.53262 15.02903 4.50597 -0.027104 -0.085242 0.047010 20.85908 16.03896 7.64933 -0.016418 -0.394017 -0.390577 19.56475 8.33167 5.19069 0.025640 -0.016097 -0.078198 20.39334 8.01432 7.46094 0.044390 -0.023365 0.025549 16.01717 5.77371 6.07385 -0.081270 -0.014671 0.038304 17.02263 7.26741 4.38953 -0.012536 0.056646 -0.046529 15.99200 8.30496 8.60347 0.083085 -0.058302 0.020047 16.60684 5.92714 8.68080 0.057827 0.104886 0.004882 18.36795 8.66900 10.03473 -0.056686 0.000563 -0.003868 18.98500 7.12102 10.01037 -0.192204 0.071655 -0.048108 19.05158 5.37431 4.34993 -0.090625 -0.039794 0.099473 18.59343 4.39405 5.63145 0.049387 -0.112920 0.082186 ----------------------------------------------------------------------------------- total drift: 0.011390 -0.064171 -0.010493 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4628533578 eV energy without entropy= -383.5026280369 energy(sigma->0) = -383.47611158 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.507 0.017 2.196 3 0.671 1.502 0.017 2.190 4 0.671 1.493 0.013 2.177 5 0.673 1.505 0.017 2.195 6 0.671 1.504 0.017 2.192 7 0.668 0.960 0.333 1.960 8 0.672 0.957 0.317 1.946 9 0.677 0.957 0.264 1.897 10 0.678 0.978 0.235 1.890 11 0.680 0.983 0.235 1.899 12 0.665 0.959 0.334 1.958 13 0.673 0.964 0.323 1.960 14 0.674 0.966 0.273 1.914 15 0.679 0.980 0.234 1.893 16 0.680 0.983 0.240 1.902 17 1.244 2.948 0.010 4.202 18 1.236 2.969 0.005 4.210 19 1.241 2.957 0.010 4.208 20 1.244 2.949 0.011 4.204 21 1.244 2.947 0.010 4.201 22 1.234 2.975 0.004 4.214 23 1.242 2.953 0.010 4.205 24 1.245 2.940 0.010 4.195 25 0.973 2.190 0.006 3.169 26 0.962 2.241 0.014 3.218 27 0.964 2.231 0.014 3.208 28 0.974 2.197 0.006 3.177 29 0.964 2.238 0.014 3.215 30 0.963 2.233 0.014 3.210 31 0.159 0.002 0.000 0.161 32 0.158 0.002 0.000 0.160 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 0.165 37 0.161 0.002 0.000 0.163 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.156 0.006 0.000 0.163 41 0.157 0.006 0.000 0.164 42 0.150 0.001 0.000 0.151 43 0.152 0.001 0.000 0.153 44 0.149 0.001 0.000 0.150 45 0.152 0.001 0.000 0.153 46 0.152 0.001 0.000 0.153 47 0.153 0.001 0.000 0.153 48 0.161 0.004 0.000 0.165 49 0.162 0.004 0.000 0.166 50 0.157 0.004 0.000 0.161 51 0.163 0.004 0.000 0.167 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.153 0.006 0.000 0.160 62 0.151 0.005 0.000 0.157 63 0.152 0.001 0.000 0.153 64 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.153 66 0.152 0.001 0.000 0.152 67 0.151 0.001 0.000 0.152 68 0.151 0.001 0.000 0.152 69 0.161 0.004 0.000 0.165 70 0.160 0.004 0.000 0.164 71 0.160 0.004 0.000 0.164 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.10 55.76 3.03 91.89 total amount of memory used by VASP MPI-rank0 563018. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7986. 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): 673.860 User time (sec): 606.832 System time (sec): 67.028 Elapsed time (sec): 675.225 Maximum memory used (kb): 1306868. Average memory used (kb): N/A Minor page faults: 379757 Major page faults: 0 Voluntary context switches: 12021