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 01:35:32 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 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 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 0.364 0.561 0.413- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.359 0.449 0.558- 36 1.10 35 1.10 34 1.10 7 1.87 3 0.456 0.491 0.394- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.627 0.632 0.350- 52 1.10 53 1.11 13 1.86 12 1.88 5 0.595 0.537 0.502- 56 1.10 57 1.10 55 1.10 12 1.87 6 0.640 0.737 0.504- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.341 0.534 0.523- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.425 0.572 0.409- 20 1.66 19 1.69 1 1.86 3 1.87 9 0.235 0.537 0.558- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.193 0.451 0.699- 45 1.49 44 1.49 27 1.73 25 1.76 11 0.216 0.391 0.517- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.584 0.569 0.388- 22 1.63 21 1.67 5 1.87 4 1.88 13 0.621 0.720 0.387- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.578 0.444 0.248- 64 1.49 63 1.50 22 1.64 28 1.73 15 0.547 0.310 0.314- 66 1.49 65 1.50 30 1.72 28 1.77 16 0.645 0.341 0.316- 67 1.50 68 1.50 29 1.72 28 1.75 17 0.354 0.591 0.600- 33 0.98 7 1.66 18 0.286 0.533 0.516- 9 1.64 7 1.65 19 0.438 0.607 0.507- 40 0.97 8 1.69 20 0.438 0.624 0.326- 41 0.98 8 1.66 21 0.534 0.606 0.382- 54 0.98 12 1.67 22 0.585 0.505 0.320- 12 1.63 14 1.64 23 0.567 0.735 0.375- 61 0.97 13 1.68 24 0.649 0.769 0.317- 62 0.97 13 1.66 25 0.215 0.459 0.592- 9 1.75 10 1.76 11 1.76 26 0.210 0.413 0.406- 48 1.02 49 1.02 11 1.72 27 0.143 0.490 0.720- 50 1.02 51 1.02 10 1.73 28 0.591 0.366 0.291- 14 1.73 16 1.75 15 1.77 29 0.686 0.387 0.265- 69 1.02 70 1.02 16 1.72 30 0.523 0.267 0.227- 72 1.02 71 1.02 15 1.72 31 0.354 0.525 0.361- 1 1.10 32 0.348 0.609 0.396- 1 1.10 33 0.384 0.610 0.590- 17 0.98 34 0.351 0.411 0.509- 2 1.10 35 0.344 0.435 0.622- 2 1.10 36 0.396 0.448 0.568- 2 1.10 37 0.492 0.501 0.391- 3 1.10 38 0.447 0.467 0.331- 3 1.10 39 0.450 0.456 0.449- 3 1.10 40 0.469 0.621 0.514- 19 0.97 41 0.470 0.624 0.314- 20 0.98 42 0.233 0.581 0.638- 9 1.49 43 0.206 0.565 0.486- 9 1.49 44 0.186 0.378 0.714- 10 1.49 45 0.225 0.480 0.765- 10 1.49 46 0.259 0.355 0.523- 11 1.49 47 0.178 0.347 0.544- 11 1.49 48 0.237 0.427 0.370- 26 1.02 49 0.182 0.436 0.384- 26 1.02 50 0.142 0.540 0.735- 27 1.02 51 0.115 0.476 0.686- 27 1.02 52 0.661 0.613 0.369- 4 1.10 53 0.626 0.632 0.276- 4 1.11 54 0.537 0.655 0.378- 21 0.98 55 0.627 0.511 0.505- 5 1.10 56 0.569 0.502 0.523- 5 1.10 57 0.596 0.578 0.552- 5 1.10 58 0.634 0.790 0.522- 6 1.10 59 0.675 0.726 0.513- 6 1.10 60 0.621 0.707 0.552- 6 1.10 61 0.556 0.781 0.372- 23 0.97 62 0.667 0.805 0.342- 24 0.97 63 0.531 0.442 0.219- 14 1.50 64 0.607 0.460 0.170- 14 1.49 65 0.567 0.259 0.375- 15 1.50 66 0.510 0.348 0.357- 15 1.49 67 0.655 0.347 0.413- 16 1.50 68 0.649 0.269 0.288- 16 1.50 69 0.700 0.428 0.295- 29 1.02 70 0.689 0.390 0.197- 29 1.02 71 0.501 0.290 0.186- 30 1.02 72 0.541 0.231 0.193- 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) 0.363809210 0.561078840 0.412932360 0.359438940 0.449270000 0.558245450 0.456317640 0.491184100 0.393891190 0.627160860 0.631636640 0.350083620 0.594934590 0.537115060 0.502484800 0.639516320 0.737089980 0.503817250 0.340536020 0.534459420 0.523381530 0.425388360 0.571769670 0.408505440 0.235166150 0.537370110 0.557736880 0.193008410 0.450849770 0.699498750 0.216002130 0.391442930 0.516895580 0.584241080 0.569106450 0.387542290 0.621432120 0.720037480 0.386613030 0.578246010 0.444066030 0.247523350 0.547128920 0.309712950 0.313844310 0.645294740 0.340805700 0.315760000 0.353654350 0.591265360 0.599533590 0.285660460 0.532653110 0.516424330 0.438312310 0.606871910 0.507339220 0.438032700 0.623616830 0.325658470 0.534386500 0.606293720 0.382169910 0.584633770 0.504731190 0.320373990 0.566526170 0.734846220 0.375171880 0.649102710 0.769424500 0.316739350 0.215459600 0.459194850 0.591964300 0.209926590 0.412632480 0.406444680 0.142552420 0.489900530 0.719687020 0.590820710 0.366188910 0.290520720 0.686385320 0.386990740 0.264598250 0.523288620 0.266699180 0.227018220 0.353863700 0.525382760 0.360577270 0.348294320 0.609407080 0.395870550 0.383552630 0.609604360 0.589905060 0.350738360 0.410664560 0.508903830 0.343710700 0.435449730 0.621913770 0.395753640 0.448019770 0.568204740 0.492325570 0.500939090 0.390794100 0.446841580 0.466910460 0.330688390 0.450163880 0.455631020 0.448560730 0.469189090 0.620858270 0.513548520 0.469987460 0.624298600 0.313648560 0.233446290 0.581458920 0.637961440 0.206271320 0.565401530 0.486140030 0.186338040 0.377827170 0.713686180 0.224538810 0.480067380 0.765435040 0.259256230 0.354952130 0.522707860 0.178426030 0.346896240 0.543510550 0.236927590 0.427353500 0.370474920 0.181928060 0.436126870 0.384304780 0.141807600 0.539515250 0.734568230 0.114535700 0.476145690 0.686046560 0.660524590 0.613230550 0.368830640 0.626247010 0.632327290 0.276440800 0.537177150 0.655190440 0.377681480 0.627049810 0.510526370 0.505264160 0.568777290 0.501628860 0.522719820 0.595836090 0.577671490 0.552061630 0.634248090 0.789863360 0.522007960 0.675106250 0.725675120 0.513193480 0.620528490 0.706535130 0.551569940 0.556021620 0.780672850 0.372199960 0.667029550 0.805113560 0.341805230 0.530549150 0.442226480 0.218693090 0.607484230 0.460268690 0.170026360 0.567137490 0.258992910 0.375268910 0.510313540 0.347837910 0.357347690 0.654629450 0.346868240 0.413331850 0.649190310 0.269319160 0.287631760 0.699705950 0.427760710 0.294945640 0.689368190 0.389910760 0.197227410 0.501088200 0.289833600 0.186247520 0.540649510 0.231267710 0.193205440 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) 0.36380921 0.56107884 0.41293236 0.35943894 0.44927000 0.55824545 0.45631764 0.49118410 0.39389119 0.62716086 0.63163664 0.35008362 0.59493459 0.53711506 0.50248480 0.63951632 0.73708998 0.50381725 0.34053602 0.53445942 0.52338153 0.42538836 0.57176967 0.40850544 0.23516615 0.53737011 0.55773688 0.19300841 0.45084977 0.69949875 0.21600213 0.39144293 0.51689558 0.58424108 0.56910645 0.38754229 0.62143212 0.72003748 0.38661303 0.57824601 0.44406603 0.24752335 0.54712892 0.30971295 0.31384431 0.64529474 0.34080570 0.31576000 0.35365435 0.59126536 0.59953359 0.28566046 0.53265311 0.51642433 0.43831231 0.60687191 0.50733922 0.43803270 0.62361683 0.32565847 0.53438650 0.60629372 0.38216991 0.58463377 0.50473119 0.32037399 0.56652617 0.73484622 0.37517188 0.64910271 0.76942450 0.31673935 0.21545960 0.45919485 0.59196430 0.20992659 0.41263248 0.40644468 0.14255242 0.48990053 0.71968702 0.59082071 0.36618891 0.29052072 0.68638532 0.38699074 0.26459825 0.52328862 0.26669918 0.22701822 0.35386370 0.52538276 0.36057727 0.34829432 0.60940708 0.39587055 0.38355263 0.60960436 0.58990506 0.35073836 0.41066456 0.50890383 0.34371070 0.43544973 0.62191377 0.39575364 0.44801977 0.56820474 0.49232557 0.50093909 0.39079410 0.44684158 0.46691046 0.33068839 0.45016388 0.45563102 0.44856073 0.46918909 0.62085827 0.51354852 0.46998746 0.62429860 0.31364856 0.23344629 0.58145892 0.63796144 0.20627132 0.56540153 0.48614003 0.18633804 0.37782717 0.71368618 0.22453881 0.48006738 0.76543504 0.25925623 0.35495213 0.52270786 0.17842603 0.34689624 0.54351055 0.23692759 0.42735350 0.37047492 0.18192806 0.43612687 0.38430478 0.14180760 0.53951525 0.73456823 0.11453570 0.47614569 0.68604656 0.66052459 0.61323055 0.36883064 0.62624701 0.63232729 0.27644080 0.53717715 0.65519044 0.37768148 0.62704981 0.51052637 0.50526416 0.56877729 0.50162886 0.52271982 0.59583609 0.57767149 0.55206163 0.63424809 0.78986336 0.52200796 0.67510625 0.72567512 0.51319348 0.62052849 0.70653513 0.55156994 0.55602162 0.78067285 0.37219996 0.66702955 0.80511356 0.34180523 0.53054915 0.44222648 0.21869309 0.60748423 0.46026869 0.17002636 0.56713749 0.25899291 0.37526891 0.51031354 0.34783791 0.35734769 0.65462945 0.34686824 0.41333185 0.64919031 0.26931916 0.28763176 0.69970595 0.42776071 0.29494564 0.68936819 0.38991076 0.19722741 0.50108820 0.28983360 0.18624752 0.54064951 0.23126771 0.19320544 position of ions in cartesian coordinates (Angst): 10.91427630 11.22157680 6.19398540 10.78316820 8.98540000 8.37368175 13.68952920 9.82368200 5.90836785 18.81482580 12.63273280 5.25125430 17.84803770 10.74230120 7.53727200 19.18548960 14.74179960 7.55725875 10.21608060 10.68918840 7.85072295 12.76165080 11.43539340 6.12758160 7.05498450 10.74740220 8.36605320 5.79025230 9.01699540 10.49248125 6.48006390 7.82885860 7.75343370 17.52723240 11.38212900 5.81313435 18.64296360 14.40074960 5.79919545 17.34738030 8.88132060 3.71285025 16.41386760 6.19425900 4.70766465 19.35884220 6.81611400 4.73640000 10.60963050 11.82530720 8.99300385 8.56981380 10.65306220 7.74636495 13.14936930 12.13743820 7.61008830 13.14098100 12.47233660 4.88487705 16.03159500 12.12587440 5.73254865 17.53901310 10.09462380 4.80560985 16.99578510 14.69692440 5.62757820 19.47308130 15.38849000 4.75109025 6.46378800 9.18389700 8.87946450 6.29779770 8.25264960 6.09667020 4.27657260 9.79801060 10.79530530 17.72462130 7.32377820 4.35781080 20.59155960 7.73981480 3.96897375 15.69865860 5.33398360 3.40527330 10.61591100 10.50765520 5.40865905 10.44882960 12.18814160 5.93805825 11.50657890 12.19208720 8.84857590 10.52215080 8.21329120 7.63355745 10.31132100 8.70899460 9.32870655 11.87260920 8.96039540 8.52307110 14.76976710 10.01878180 5.86191150 13.40524740 9.33820920 4.96032585 13.50491640 9.11262040 6.72841095 14.07567270 12.41716540 7.70322780 14.09962380 12.48597200 4.70472840 7.00338870 11.62917840 9.56942160 6.18813960 11.30803060 7.29210045 5.59014120 7.55654340 10.70529270 6.73616430 9.60134760 11.48152560 7.77768690 7.09904260 7.84061790 5.35278090 6.93792480 8.15265825 7.10782770 8.54707000 5.55712380 5.45784180 8.72253740 5.76457170 4.25422800 10.79030500 11.01852345 3.43607100 9.52291380 10.29069840 19.81573770 12.26461100 5.53245960 18.78741030 12.64654580 4.14661200 16.11531450 13.10380880 5.66522220 18.81149430 10.21052740 7.57896240 17.06331870 10.03257720 7.84079730 17.87508270 11.55342980 8.28092445 19.02744270 15.79726720 7.83011940 20.25318750 14.51350240 7.69790220 18.61585470 14.13070260 8.27354910 16.68064860 15.61345700 5.58299940 20.01088650 16.10227120 5.12707845 15.91647450 8.84452960 3.28039635 18.22452690 9.20537380 2.55039540 17.01412470 5.17985820 5.62903365 15.30940620 6.95675820 5.36021535 19.63888350 6.93736480 6.19997775 19.47570930 5.38638320 4.31447640 20.99117850 8.55521420 4.42418460 20.68104570 7.79821520 2.95841115 15.03264600 5.79667200 2.79371280 16.21948530 4.62535420 2.89808160 -------------------------------------------------------------------------------------------------------- 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 1508452. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. 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 2383 Maximum index for augmentation-charges 4250 (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 : 322 total energy-change (2. order) : 0.1511245E+04 (-0.4353298E+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 = 15957.80334132 -Hartree energ DENC = -21475.17854808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.03030775 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04729116 eigenvalues EBANDS = -1041.30733786 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1511.24500648 eV energy without entropy = 1511.19771533 energy(sigma->0) = 1511.22924276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1257076E+04 (-0.1180275E+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 = 15957.80334132 -Hartree energ DENC = -21475.17854808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.03030775 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05119398 eigenvalues EBANDS = -2298.38678105 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 254.16946611 eV energy without entropy = 254.11827213 energy(sigma->0) = 254.15240145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.6084998E+03 (-0.6048318E+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 = 15957.80334132 -Hartree energ DENC = -21475.17854808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.03030775 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02631375 eigenvalues EBANDS = -2906.86167180 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.33030486 eV energy without entropy = -354.35661861 energy(sigma->0) = -354.33907611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7877641E+02 (-0.7843483E+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 = 15957.80334132 -Hartree energ DENC = -21475.17854808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.03030775 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03416723 eigenvalues EBANDS = -2985.64593048 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.10671006 eV energy without entropy = -433.14087730 energy(sigma->0) = -433.11809914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.1858002E+01 (-0.1854672E+01) number of electron 183.9999977 magnetization augmentation part 8.2861089 magnetization Broyden mixing: rms(total) = 0.42591E+01 rms(broyden)= 0.42566E+01 rms(prec ) = 0.44185E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15957.80334132 -Hartree energ DENC = -21475.17854808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.03030775 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03450039 eigenvalues EBANDS = -2987.50426571 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.96471213 eV energy without entropy = -434.99921252 energy(sigma->0) = -434.97621226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4580811E+02 (-0.1484809E+02) number of electron 183.9999984 magnetization augmentation part 6.4066157 magnetization Broyden mixing: rms(total) = 0.20808E+01 rms(broyden)= 0.20801E+01 rms(prec ) = 0.21185E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1530 1.1530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15957.80334132 -Hartree energ DENC = -21900.44938824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.30125581 PAW double counting = 10127.29107759 -9981.79398764 entropy T*S EENTRO = 0.04455243 eigenvalues EBANDS = -2536.59516262 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.15660576 eV energy without entropy = -389.20115818 energy(sigma->0) = -389.17145656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3441907E+01 (-0.1282491E+01) number of electron 183.9999984 magnetization augmentation part 6.1086113 magnetization Broyden mixing: rms(total) = 0.10393E+01 rms(broyden)= 0.10391E+01 rms(prec ) = 0.10648E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2876 1.2876 1.2876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15957.80334132 -Hartree energ DENC = -22041.33038488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.52326722 PAW double counting = 15052.26899432 -14907.50978037 entropy T*S EENTRO = 0.05242019 eigenvalues EBANDS = -2399.76426217 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.71469877 eV energy without entropy = -385.76711896 energy(sigma->0) = -385.73217217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1402948E+01 (-0.3354564E+00) number of electron 183.9999985 magnetization augmentation part 6.2063395 magnetization Broyden mixing: rms(total) = 0.43433E+00 rms(broyden)= 0.43426E+00 rms(prec ) = 0.45310E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4581 2.2402 1.0670 1.0670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15957.80334132 -Hartree energ DENC = -22111.12980042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.42785943 PAW double counting = 17245.15838576 -17100.61419399 entropy T*S EENTRO = 0.02163622 eigenvalues EBANDS = -2332.22068440 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.31175047 eV energy without entropy = -384.33338669 energy(sigma->0) = -384.31896254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5774813E+00 (-0.7015860E-01) number of electron 183.9999985 magnetization augmentation part 6.1793666 magnetization Broyden mixing: rms(total) = 0.95638E-01 rms(broyden)= 0.95567E-01 rms(prec ) = 0.11570E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3707 2.2978 1.0064 1.0064 1.1720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15957.80334132 -Hartree energ DENC = -22191.44487121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.53279388 PAW double counting = 18903.21221519 -18758.97266855 entropy T*S EENTRO = 0.02665781 eigenvalues EBANDS = -2255.13344320 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.73426917 eV energy without entropy = -383.76092698 energy(sigma->0) = -383.74315510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.5861014E-01 (-0.1341770E-01) number of electron 183.9999985 magnetization augmentation part 6.1649489 magnetization Broyden mixing: rms(total) = 0.77446E-01 rms(broyden)= 0.77374E-01 rms(prec ) = 0.93437E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2659 2.2661 1.2901 0.9703 0.9703 0.8327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15957.80334132 -Hartree energ DENC = -22214.46034906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.21142201 PAW double counting = 19023.05026505 -18878.78117938 entropy T*S EENTRO = 0.02636154 eigenvalues EBANDS = -2232.76722611 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67565903 eV energy without entropy = -383.70202057 energy(sigma->0) = -383.68444621 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) : 0.1667434E-01 (-0.8478390E-02) number of electron 183.9999985 magnetization augmentation part 6.1643870 magnetization Broyden mixing: rms(total) = 0.56837E-01 rms(broyden)= 0.56749E-01 rms(prec ) = 0.72758E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2794 2.0117 2.0117 1.1162 1.1162 0.8507 0.5701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15957.80334132 -Hartree energ DENC = -22224.53417451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.36644332 PAW double counting = 19006.65193716 -18862.33495654 entropy T*S EENTRO = 0.02544446 eigenvalues EBANDS = -2222.87872549 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65898469 eV energy without entropy = -383.68442915 energy(sigma->0) = -383.66746617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.2565120E-01 (-0.1652174E-02) number of electron 183.9999985 magnetization augmentation part 6.1659879 magnetization Broyden mixing: rms(total) = 0.35443E-01 rms(broyden)= 0.35429E-01 rms(prec ) = 0.49680E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3866 2.5850 2.5850 1.0832 1.0832 0.9466 0.7114 0.7114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15957.80334132 -Hartree energ DENC = -22242.22817307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.65585961 PAW double counting = 18981.25770607 -18836.87593947 entropy T*S EENTRO = 0.02636384 eigenvalues EBANDS = -2205.51419739 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.63333348 eV energy without entropy = -383.65969733 energy(sigma->0) = -383.64212143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.1435059E-01 (-0.3054501E-02) number of electron 183.9999985 magnetization augmentation part 6.1621133 magnetization Broyden mixing: rms(total) = 0.24041E-01 rms(broyden)= 0.23934E-01 rms(prec ) = 0.33152E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3434 2.6032 2.6032 1.0959 1.0959 0.9849 0.9849 0.6896 0.6896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15957.80334132 -Hartree energ DENC = -22264.10799857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04663197 PAW double counting = 18973.69758605 -18829.27309730 entropy T*S EENTRO = 0.02502807 eigenvalues EBANDS = -2184.05218003 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61898290 eV energy without entropy = -383.64401096 energy(sigma->0) = -383.62732559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.6322673E-02 (-0.2051850E-02) number of electron 183.9999985 magnetization augmentation part 6.1578643 magnetization Broyden mixing: rms(total) = 0.19670E-01 rms(broyden)= 0.19610E-01 rms(prec ) = 0.26915E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3458 3.1101 2.5107 1.2277 1.2277 0.9746 0.9746 0.8104 0.6380 0.6380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15957.80334132 -Hartree energ DENC = -22271.89205557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14377206 PAW double counting = 18966.86095189 -18822.43918491 entropy T*S EENTRO = 0.02643253 eigenvalues EBANDS = -2176.37026851 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62530557 eV energy without entropy = -383.65173810 energy(sigma->0) = -383.63411641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6388855E-02 (-0.3861676E-03) number of electron 183.9999985 magnetization augmentation part 6.1583284 magnetization Broyden mixing: rms(total) = 0.11925E-01 rms(broyden)= 0.11920E-01 rms(prec ) = 0.17353E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4302 3.6084 2.4247 1.9259 1.1347 1.1347 0.9511 0.9511 0.8722 0.6495 0.6495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15957.80334132 -Hartree energ DENC = -22281.80273173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23847086 PAW double counting = 18946.82776458 -18802.39062268 entropy T*S EENTRO = 0.02592912 eigenvalues EBANDS = -2166.57555149 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.63169443 eV energy without entropy = -383.65762355 energy(sigma->0) = -383.64033747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1191909E-01 (-0.4717745E-03) number of electron 183.9999985 magnetization augmentation part 6.1581628 magnetization Broyden mixing: rms(total) = 0.66075E-02 rms(broyden)= 0.65830E-02 rms(prec ) = 0.10007E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5958 5.2260 2.5513 2.3329 1.1744 1.1744 0.9706 0.9706 0.9782 0.8977 0.6388 0.6388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15957.80334132 -Hartree energ DENC = -22290.87093065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30827968 PAW double counting = 18937.69513456 -18793.25447947 entropy T*S EENTRO = 0.02544839 eigenvalues EBANDS = -2157.59211293 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.64361351 eV energy without entropy = -383.66906190 energy(sigma->0) = -383.65209631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1114267E-01 (-0.2990900E-03) number of electron 183.9999985 magnetization augmentation part 6.1584642 magnetization Broyden mixing: rms(total) = 0.69171E-02 rms(broyden)= 0.69086E-02 rms(prec ) = 0.82485E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6136 5.7956 2.6243 2.4822 1.0617 1.0617 1.1383 1.1383 1.0520 0.8556 0.8556 0.6489 0.6489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15957.80334132 -Hartree energ DENC = -22297.29977078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32935781 PAW double counting = 18926.85764887 -18782.41066726 entropy T*S EENTRO = 0.02535573 eigenvalues EBANDS = -2151.20172746 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65475618 eV energy without entropy = -383.68011191 energy(sigma->0) = -383.66320809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.6696497E-02 (-0.1630805E-03) number of electron 183.9999985 magnetization augmentation part 6.1583228 magnetization Broyden mixing: rms(total) = 0.43291E-02 rms(broyden)= 0.43084E-02 rms(prec ) = 0.52354E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5795 5.9102 2.7290 2.4644 1.0856 1.0856 1.1530 1.1530 1.0651 0.9200 0.9200 0.6480 0.6480 0.7515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15957.80334132 -Hartree energ DENC = -22298.69655394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32907034 PAW double counting = 18931.52485213 -18787.07815732 entropy T*S EENTRO = 0.02560483 eigenvalues EBANDS = -2149.81131564 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66145267 eV energy without entropy = -383.68705750 energy(sigma->0) = -383.66998762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.3940568E-02 (-0.2559660E-04) number of electron 183.9999985 magnetization augmentation part 6.1578107 magnetization Broyden mixing: rms(total) = 0.27176E-02 rms(broyden)= 0.27167E-02 rms(prec ) = 0.35843E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6897 6.8105 3.1145 2.2685 2.1273 1.2148 1.2148 1.0043 1.0043 0.9494 0.9494 0.8506 0.8506 0.6480 0.6480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15957.80334132 -Hartree energ DENC = -22299.11551087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32497285 PAW double counting = 18936.12720653 -18791.68094178 entropy T*S EENTRO = 0.02551092 eigenvalues EBANDS = -2149.39167781 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66539324 eV energy without entropy = -383.69090416 energy(sigma->0) = -383.67389688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.6637670E-02 (-0.4271697E-04) number of electron 183.9999985 magnetization augmentation part 6.1579015 magnetization Broyden mixing: rms(total) = 0.17435E-02 rms(broyden)= 0.17429E-02 rms(prec ) = 0.22016E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7249 7.1255 3.7216 2.4118 2.4118 0.9717 0.9717 1.1209 1.1025 1.1025 0.9802 0.9802 0.8387 0.8387 0.6480 0.6480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15957.80334132 -Hartree energ DENC = -22299.79161969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30896199 PAW double counting = 18940.26527986 -18795.81651659 entropy T*S EENTRO = 0.02552507 eigenvalues EBANDS = -2148.70870847 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67203091 eV energy without entropy = -383.69755598 energy(sigma->0) = -383.68053927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.2517356E-02 (-0.1721556E-04) number of electron 183.9999985 magnetization augmentation part 6.1577423 magnetization Broyden mixing: rms(total) = 0.10680E-02 rms(broyden)= 0.10672E-02 rms(prec ) = 0.13582E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7459 7.5192 3.9559 2.4657 2.4657 0.9964 0.9964 1.2498 1.2498 0.6480 0.6480 1.0250 1.0250 1.0054 0.9193 0.9193 0.8444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15957.80334132 -Hartree energ DENC = -22299.99933486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30581903 PAW double counting = 18942.33384237 -18797.88504872 entropy T*S EENTRO = 0.02546683 eigenvalues EBANDS = -2148.50033985 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67454827 eV energy without entropy = -383.70001510 energy(sigma->0) = -383.68303721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.1318912E-02 (-0.6306978E-05) number of electron 183.9999985 magnetization augmentation part 6.1577399 magnetization Broyden mixing: rms(total) = 0.71584E-03 rms(broyden)= 0.71347E-03 rms(prec ) = 0.91188E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7875 7.8559 4.4166 2.5312 2.5312 1.7457 1.2403 1.2403 0.9813 0.9813 1.0277 1.0277 0.6482 0.6482 0.9167 0.9167 0.8390 0.8390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15957.80334132 -Hartree energ DENC = -22300.05281816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30299137 PAW double counting = 18940.37985202 -18795.93099707 entropy T*S EENTRO = 0.02542896 eigenvalues EBANDS = -2148.44537121 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67586718 eV energy without entropy = -383.70129614 energy(sigma->0) = -383.68434350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 252 total energy-change (2. order) :-0.7083101E-03 (-0.2610835E-05) number of electron 183.9999985 magnetization augmentation part 6.1577692 magnetization Broyden mixing: rms(total) = 0.38526E-03 rms(broyden)= 0.38494E-03 rms(prec ) = 0.52198E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8242 8.2354 4.8627 2.6996 2.5848 2.1590 0.9994 0.9994 0.6482 0.6482 1.1054 1.1054 1.1272 1.1272 0.9186 0.9186 0.9327 0.8818 0.8818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15957.80334132 -Hartree energ DENC = -22300.10141825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30264865 PAW double counting = 18939.52112524 -18795.07240201 entropy T*S EENTRO = 0.02544034 eigenvalues EBANDS = -2148.39701638 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67657549 eV energy without entropy = -383.70201582 energy(sigma->0) = -383.68505560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3528928E-03 (-0.1355515E-05) number of electron 183.9999985 magnetization augmentation part 6.1577836 magnetization Broyden mixing: rms(total) = 0.25306E-03 rms(broyden)= 0.25271E-03 rms(prec ) = 0.33972E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8438 8.3219 5.2849 2.9290 2.4122 1.9429 1.6723 0.9897 0.9897 0.6482 0.6482 1.2678 1.0757 1.0757 1.1060 1.1060 0.9342 0.9342 0.8467 0.8467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15957.80334132 -Hartree energ DENC = -22300.10711822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30246587 PAW double counting = 18939.13836015 -18794.68976976 entropy T*S EENTRO = 0.02543723 eigenvalues EBANDS = -2148.39135058 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67692838 eV energy without entropy = -383.70236562 energy(sigma->0) = -383.68540746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1761467E-03 (-0.6125069E-06) number of electron 183.9999985 magnetization augmentation part 6.1577653 magnetization Broyden mixing: rms(total) = 0.16170E-03 rms(broyden)= 0.16142E-03 rms(prec ) = 0.21866E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8799 8.5288 5.6456 3.1456 2.4871 2.1251 2.1251 0.9925 0.9925 1.1649 1.1649 0.6482 0.6482 1.0675 1.0675 1.0993 1.0993 0.9509 0.9509 0.8471 0.8471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15957.80334132 -Hartree energ DENC = -22300.11524392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30276603 PAW double counting = 18939.46795732 -18795.01940494 entropy T*S EENTRO = 0.02542610 eigenvalues EBANDS = -2148.38365203 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67710453 eV energy without entropy = -383.70253063 energy(sigma->0) = -383.68557989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.1032336E-03 (-0.3724992E-06) number of electron 183.9999985 magnetization augmentation part 6.1577539 magnetization Broyden mixing: rms(total) = 0.10834E-03 rms(broyden)= 0.10829E-03 rms(prec ) = 0.13782E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9087 8.6085 6.0299 3.5560 2.4904 2.4904 1.6661 1.6661 0.9860 0.9860 1.1552 1.1552 1.2697 0.6482 0.6482 1.0925 1.0925 0.9406 0.9406 0.9401 0.8603 0.8603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15957.80334132 -Hartree energ DENC = -22300.11527511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30269551 PAW double counting = 18939.39991074 -18794.95137357 entropy T*S EENTRO = 0.02542537 eigenvalues EBANDS = -2148.38363762 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67720776 eV energy without entropy = -383.70263313 energy(sigma->0) = -383.68568289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4243433E-04 (-0.2008574E-06) number of electron 183.9999985 magnetization augmentation part 6.1577522 magnetization Broyden mixing: rms(total) = 0.69927E-04 rms(broyden)= 0.69811E-04 rms(prec ) = 0.86502E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9650 8.6585 6.6072 4.1819 2.6792 2.4733 2.3240 1.3857 1.3857 0.9900 0.9900 1.2702 1.2702 0.6482 0.6482 1.0647 1.0647 0.9414 0.9414 1.0023 1.0023 0.8506 0.8506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15957.80334132 -Hartree energ DENC = -22300.11287482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30272512 PAW double counting = 18939.38920423 -18794.94068169 entropy T*S EENTRO = 0.02542538 eigenvalues EBANDS = -2148.38609534 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67725020 eV energy without entropy = -383.70267558 energy(sigma->0) = -383.68572532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.2204188E-04 (-0.1221621E-06) number of electron 183.9999985 magnetization augmentation part 6.1577557 magnetization Broyden mixing: rms(total) = 0.61322E-04 rms(broyden)= 0.61283E-04 rms(prec ) = 0.68651E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9451 8.8005 6.6802 4.3185 2.6822 2.4727 2.2422 1.5536 1.5536 0.9883 0.9883 1.1037 1.1037 0.6482 0.6482 1.1703 1.1703 1.0475 1.0475 0.9418 0.9418 0.9275 0.8528 0.8528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15957.80334132 -Hartree energ DENC = -22300.10987505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30263997 PAW double counting = 18939.45326951 -18795.00471846 entropy T*S EENTRO = 0.02542504 eigenvalues EBANDS = -2148.38906016 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67727224 eV energy without entropy = -383.70269728 energy(sigma->0) = -383.68574725 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) :-0.3494408E-05 (-0.3455686E-07) number of electron 183.9999985 magnetization augmentation part 6.1577557 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15957.80334132 -Hartree energ DENC = -22300.11050439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30263825 PAW double counting = 18939.44042797 -18794.99186823 entropy T*S EENTRO = 0.02542434 eigenvalues EBANDS = -2148.38844061 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67727573 eV energy without entropy = -383.70270008 energy(sigma->0) = -383.68575051 -------------------------------------------------------------------------------------------------------- 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 -57.1927 2 -57.2181 3 -57.3387 4 -58.0366 5 -57.9512 6 -58.3505 7 -92.8437 8 -92.9228 9 -93.0231 10 -92.7904 11 -92.7576 12 -93.6709 13 -93.9350 14 -93.5241 15 -93.1981 16 -93.2737 17 -79.1619 18 -79.6108 19 -79.8816 20 -79.5080 21 -80.1367 22 -80.2389 23 -80.9003 24 -80.6117 25 -71.8998 26 -72.1248 27 -72.2750 28 -72.3443 29 -72.7731 30 -72.6308 31 -41.3138 32 -41.2340 33 -43.2508 34 -41.0317 35 -40.9977 36 -41.0666 37 -41.1558 38 -41.1497 39 -41.1550 40 -44.2010 41 -43.7465 42 -39.8120 43 -39.7197 44 -39.8420 45 -39.8231 46 -39.7410 47 -39.7864 48 -42.8541 49 -42.8605 50 -42.9797 51 -42.9881 52 -42.1410 53 -42.0681 54 -44.0555 55 -41.7448 56 -41.6951 57 -41.7829 58 -42.1627 59 -42.1325 60 -42.1137 61 -45.1955 62 -45.0252 63 -40.2553 64 -40.2237 65 -40.2327 66 -40.1886 67 -40.1976 68 -40.1978 69 -43.4999 70 -43.4674 71 -43.3348 72 -43.3584 E-fermi : -5.1297 XC(G=0): -1.0302 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.4222 2.00000 2 -24.8903 2.00000 3 -24.6607 2.00000 4 -24.3874 2.00000 5 -24.1388 2.00000 6 -23.9060 2.00000 7 -23.7823 2.00000 8 -23.3696 2.00000 9 -20.9544 2.00000 10 -20.7631 2.00000 11 -20.4509 2.00000 12 -20.2771 2.00000 13 -19.9873 2.00000 14 -19.4666 2.00000 15 -17.6501 2.00000 16 -17.1755 2.00000 17 -16.7838 2.00000 18 -16.7679 2.00000 19 -16.2836 2.00000 20 -15.9709 2.00000 21 -14.2368 2.00000 22 -13.8212 2.00000 23 -13.4160 2.00000 24 -13.1560 2.00000 25 -12.9877 2.00000 26 -12.7522 2.00000 27 -12.7170 2.00000 28 -12.6728 2.00000 29 -12.1835 2.00000 30 -12.0985 2.00000 31 -11.9077 2.00000 32 -11.7576 2.00000 33 -11.7010 2.00000 34 -11.4458 2.00000 35 -11.3558 2.00000 36 -11.2604 2.00000 37 -11.0265 2.00000 38 -10.6151 2.00000 39 -10.4437 2.00000 40 -10.3419 2.00000 41 -10.2224 2.00000 42 -10.1008 2.00000 43 -9.9958 2.00000 44 -9.8361 2.00000 45 -9.8163 2.00000 46 -9.7266 2.00000 47 -9.6093 2.00000 48 -9.5722 2.00000 49 -9.5355 2.00000 50 -9.5022 2.00000 51 -9.3315 2.00000 52 -9.2272 2.00000 53 -9.1618 2.00000 54 -9.0809 2.00000 55 -8.9562 2.00000 56 -8.9320 2.00000 57 -8.9033 2.00000 58 -8.8675 2.00000 59 -8.7199 2.00000 60 -8.6053 2.00000 61 -8.4708 2.00000 62 -8.4555 2.00000 63 -8.4101 2.00000 64 -8.3552 2.00000 65 -8.2906 2.00000 66 -8.1734 2.00000 67 -7.9688 2.00000 68 -7.9343 2.00000 69 -7.7968 2.00000 70 -7.7573 2.00000 71 -7.6189 2.00000 72 -7.5962 2.00000 73 -7.4947 2.00000 74 -7.3687 2.00000 75 -7.3138 2.00000 76 -7.2824 2.00000 77 -7.2420 2.00000 78 -7.1181 2.00000 79 -7.1090 2.00000 80 -6.9035 2.00000 81 -6.6826 2.00000 82 -6.5193 2.00000 83 -6.5117 2.00000 84 -6.4653 2.00000 85 -6.4168 2.00000 86 -6.2578 2.00000 87 -6.0264 2.00000 88 -5.9042 2.00000 89 -5.7415 2.00013 90 -5.6981 2.00044 91 -5.3453 2.06288 92 -5.2747 1.93654 93 -1.1157 -0.00000 94 -0.6879 -0.00000 95 -0.4523 -0.00000 96 -0.4344 -0.00000 97 -0.2932 -0.00000 98 -0.2232 -0.00000 99 -0.0941 -0.00000 100 0.0483 -0.00000 101 0.0753 -0.00000 102 0.0966 -0.00000 103 0.1348 -0.00000 104 0.2668 0.00000 105 0.3002 0.00000 106 0.3505 0.00000 107 0.3852 0.00000 108 0.4604 0.00000 109 0.5092 0.00000 110 0.5206 0.00000 111 0.5483 0.00000 112 0.6176 0.00000 113 0.6273 0.00000 114 0.6841 0.00000 115 0.7033 0.00000 116 0.7291 0.00000 117 0.7637 0.00000 118 0.8069 0.00000 119 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-0.027 -0.017 -3.094 1.338 -0.043 0.140 0.081 -0.004 0.015 0.009 0.059 -0.043 1.595 -0.002 0.001 0.139 0.005 -0.003 -0.174 0.140 -0.002 1.599 -0.007 0.005 0.129 0.003 -0.108 0.081 0.001 -0.007 1.601 -0.003 0.003 0.126 0.008 -0.004 0.139 0.005 -0.003 0.012 0.001 -0.000 -0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.001 -0.017 0.009 -0.003 0.003 0.126 -0.000 0.001 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4752.76032 5455.37817 5749.65240 1830.33603 955.04563 -2177.37725 Hartree 6507.54669 7523.60010 8268.95981 1564.70916 783.00284 -1997.56385 E(xc) -723.07553 -723.84701 -725.05839 0.70194 0.41174 -0.19388 Local -13194.58864-14955.76471-16054.99878 -3369.20482 -1710.82206 4179.78719 n-local -65.35539 -62.92044 -66.55201 0.62231 0.44458 0.63003 augment 8.18836 9.77090 13.54559 -1.36259 -1.08387 -0.17060 Kinetic 2691.00063 2729.83916 2790.09933 -25.15576 -26.86012 -4.97898 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.7608187 -11.1810761 -11.5892927 0.6462770 0.1387451 0.1326473 in kB -1.9156377 -1.9904518 -2.0631225 0.1150500 0.0246994 0.0236138 external PRESSURE = -1.9897373 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 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7.63356 -0.004698 0.009495 0.002402 10.31132 8.70899 9.32871 -0.011531 0.004269 0.003575 11.87261 8.96040 8.52307 0.019942 -0.001334 0.006287 14.76977 10.01878 5.86191 -0.041926 -0.034317 0.012710 13.40525 9.33821 4.96033 -0.019304 0.001873 0.057823 13.50492 9.11262 6.72841 -0.031574 0.027118 -0.043309 14.07567 12.41717 7.70323 -0.000810 -0.036652 -0.002380 14.09962 12.48597 4.70473 0.003019 -0.053179 -0.037183 7.00339 11.62918 9.56942 0.013134 0.036894 0.015852 6.18814 11.30803 7.29210 0.003405 0.023107 -0.022946 5.59014 7.55654 10.70529 0.005588 -0.027142 0.007553 6.73616 9.60135 11.48153 0.015968 0.008008 0.022490 7.77769 7.09904 7.84062 0.022961 -0.021759 -0.005156 5.35278 6.93792 8.15266 -0.016537 -0.015031 0.009038 7.10783 8.54707 5.55712 -0.000569 0.005780 0.007442 5.45784 8.72254 5.76457 0.039570 -0.016199 0.019734 4.25423 10.79031 11.01852 0.004132 0.004106 -0.004282 3.43607 9.52291 10.29070 0.025882 0.008759 0.011560 19.81574 12.26461 5.53246 0.031177 0.014960 -0.014071 18.78741 12.64655 4.14661 0.010692 0.004038 -0.001871 16.11531 13.10381 5.66522 0.090365 0.173856 0.001532 18.81149 10.21053 7.57896 -0.013219 0.001240 0.015952 17.06332 10.03258 7.84080 -0.002184 0.011460 -0.005470 17.87508 11.55343 8.28092 -0.004934 -0.002233 -0.007644 19.02744 15.79727 7.83012 0.000347 -0.001701 -0.001508 20.25319 14.51350 7.69790 0.000467 0.000982 0.003503 18.61585 14.13070 8.27355 -0.000366 0.000188 -0.002382 16.68065 15.61346 5.58300 -0.002456 -0.007917 -0.001209 20.01089 16.10227 5.12708 -0.008470 -0.007248 -0.011080 15.91647 8.84453 3.28040 0.035747 -0.010854 0.014143 18.22453 9.20537 2.55040 -0.010441 -0.008385 0.014733 17.01412 5.17986 5.62903 -0.019701 0.028384 -0.040002 15.30941 6.95676 5.36022 0.041483 -0.032339 -0.039106 19.63888 6.93736 6.19998 -0.011901 0.004799 -0.018970 19.47571 5.38638 4.31448 -0.006576 0.030153 0.002645 20.99118 8.55521 4.42418 0.005919 -0.006088 -0.006333 20.68105 7.79822 2.95841 0.003516 0.005336 -0.004418 15.03265 5.79667 2.79371 -0.064498 0.027666 -0.041610 16.21949 4.62535 2.89808 0.045924 -0.073134 -0.043772 ----------------------------------------------------------------------------------- total drift: -0.004377 -0.031018 0.009731 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.6772757333 eV energy without entropy= -383.7027000759 energy(sigma->0) = -383.68575051 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.497 0.013 2.181 2 0.672 1.504 0.017 2.194 3 0.672 1.504 0.017 2.194 4 0.671 1.495 0.013 2.179 5 0.672 1.505 0.017 2.194 6 0.671 1.505 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.673 0.961 0.316 1.950 9 0.673 0.964 0.273 1.910 10 0.679 0.981 0.236 1.895 11 0.679 0.980 0.237 1.896 12 0.664 0.957 0.334 1.956 13 0.672 0.959 0.317 1.948 14 0.671 0.964 0.277 1.913 15 0.678 0.981 0.236 1.896 16 0.679 0.979 0.239 1.897 17 1.245 2.945 0.011 4.200 18 1.233 2.980 0.004 4.217 19 1.244 2.945 0.010 4.198 20 1.247 2.940 0.011 4.198 21 1.244 2.949 0.010 4.203 22 1.230 2.989 0.004 4.223 23 1.240 2.956 0.010 4.206 24 1.245 2.945 0.010 4.200 25 0.975 2.188 0.006 3.169 26 0.961 2.240 0.014 3.215 27 0.964 2.232 0.014 3.210 28 0.974 2.197 0.006 3.178 29 0.960 2.243 0.014 3.216 30 0.964 2.239 0.014 3.217 31 0.160 0.002 0.000 0.162 32 0.159 0.002 0.000 0.161 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.162 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.162 0.002 0.000 0.164 40 0.154 0.006 0.000 0.160 41 0.153 0.006 0.000 0.159 42 0.152 0.001 0.000 0.152 43 0.153 0.001 0.000 0.153 44 0.152 0.001 0.000 0.153 45 0.152 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.152 0.001 0.000 0.153 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.147 0.006 0.000 0.153 55 0.161 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 0.163 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 0.151 0.001 0.000 0.152 66 0.151 0.001 0.000 0.151 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 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 0.166 -------------------------------------------------- tot 33.08 55.79 3.04 91.91 total amount of memory used by VASP MPI-rank0 1508452. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 306.296 User time (sec): 301.789 System time (sec): 4.507 Elapsed time (sec): 306.406 Maximum memory used (kb): 2858056. Average memory used (kb): N/A Minor page faults: 230432 Major page faults: 0 Voluntary context switches: 3506