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 12:00:41 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 0.225 0.525 0.344- 31 1.10 32 1.11 8 1.83 7 1.86 2 0.279 0.394 0.297- 36 1.10 34 1.10 35 1.10 7 1.86 3 0.148 0.454 0.245- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.653 0.651 0.470- 53 1.08 52 1.10 13 1.87 12 1.95 5 0.567 0.581 0.528- 55 0.98 57 0.99 56 1.01 12 1.89 6 0.587 0.775 0.467- 60 1.09 59 1.10 58 1.10 13 1.87 7 0.277 0.487 0.302- 17 1.65 18 1.66 1 1.86 2 1.86 8 0.179 0.534 0.264- 20 1.67 19 1.68 1 1.83 3 1.87 9 0.364 0.535 0.378- 43 1.44 42 1.48 18 1.65 25 1.77 10 0.445 0.470 0.339- 44 1.41 45 1.48 25 1.80 27 1.80 11 0.383 0.415 0.502- 46 1.47 47 1.49 26 1.72 25 1.77 12 0.612 0.579 0.441- 22 1.65 21 1.66 5 1.89 4 1.95 13 0.637 0.734 0.421- 24 1.61 23 1.66 6 1.87 4 1.87 14 0.629 0.421 0.418- 64 1.46 63 1.50 22 1.63 28 1.76 15 0.560 0.325 0.349- 65 1.50 66 1.51 28 1.72 30 1.74 16 0.556 0.369 0.544- 67 1.48 68 1.51 29 1.71 28 1.79 17 0.292 0.518 0.204- 33 0.98 7 1.65 18 0.311 0.512 0.384- 9 1.65 7 1.66 19 0.204 0.561 0.170- 40 0.96 8 1.68 20 0.143 0.594 0.292- 41 0.96 8 1.67 21 0.586 0.592 0.345- 54 0.96 12 1.66 22 0.630 0.501 0.442- 14 1.63 12 1.65 23 0.631 0.718 0.313- 61 0.97 13 1.66 24 0.679 0.783 0.432- 62 0.98 13 1.61 25 0.395 0.463 0.406- 9 1.77 11 1.77 10 1.80 26 0.357 0.458 0.587- 49 1.02 48 1.02 11 1.72 27 0.440 0.557 0.308- 51 0.67 50 1.03 10 1.80 28 0.579 0.375 0.434- 15 1.72 14 1.76 16 1.79 29 0.592 0.386 0.629- 69 1.00 70 1.00 16 1.71 30 0.594 0.261 0.308- 71 1.03 72 1.03 15 1.74 31 0.215 0.496 0.403- 1 1.10 32 0.235 0.575 0.367- 1 1.11 33 0.268 0.541 0.173- 17 0.98 34 0.273 0.371 0.363- 2 1.10 35 0.310 0.376 0.270- 2 1.10 36 0.252 0.377 0.252- 2 1.10 37 0.122 0.460 0.195- 3 1.10 38 0.133 0.437 0.308- 3 1.10 39 0.171 0.414 0.223- 3 1.10 40 0.186 0.583 0.126- 19 0.96 41 0.116 0.580 0.319- 20 0.96 42 0.368 0.553 0.283- 9 1.48 43 0.372 0.590 0.437- 9 1.44 44 0.482 0.454 0.394- 10 1.41 45 0.447 0.420 0.266- 10 1.48 46 0.352 0.362 0.474- 11 1.47 47 0.425 0.387 0.539- 11 1.49 48 0.325 0.474 0.579- 26 1.02 49 0.374 0.487 0.632- 26 1.02 50 0.471 0.578 0.317- 27 1.03 51 0.423 0.579 0.318- 27 0.67 52 0.648 0.650 0.542- 4 1.10 53 0.689 0.642 0.465- 4 1.08 54 0.596 0.624 0.302- 21 0.96 55 0.575 0.602 0.585- 5 0.98 56 0.561 0.532 0.544- 5 1.01 57 0.539 0.601 0.504- 5 0.99 58 0.585 0.825 0.437- 6 1.10 59 0.587 0.783 0.539- 6 1.10 60 0.555 0.751 0.451- 6 1.09 61 0.634 0.755 0.272- 23 0.97 62 0.681 0.812 0.484- 24 0.98 63 0.636 0.416 0.319- 14 1.50 64 0.666 0.396 0.470- 14 1.46 65 0.518 0.292 0.380- 15 1.50 66 0.551 0.367 0.267- 15 1.51 67 0.520 0.417 0.557- 16 1.48 68 0.538 0.299 0.552- 16 1.51 69 0.596 0.434 0.646- 29 1.00 70 0.620 0.359 0.643- 29 1.00 71 0.618 0.272 0.263- 30 1.03 72 0.603 0.221 0.347- 30 1.03 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) 0.224661920 0.524676910 0.343750840 0.278504450 0.394041620 0.296755660 0.148323150 0.453676430 0.245468700 0.653298820 0.650877510 0.469551640 0.566669640 0.581015340 0.528125200 0.586589900 0.774857390 0.466896610 0.277293410 0.486928190 0.302452300 0.179041570 0.533945480 0.263734680 0.363726040 0.534779260 0.378255280 0.444794830 0.470168730 0.338586650 0.382606070 0.415298930 0.502176460 0.612011540 0.578667790 0.441092690 0.637360850 0.733527410 0.420517740 0.628542630 0.421296100 0.417579020 0.560147990 0.325123590 0.348815650 0.556197320 0.369000420 0.543806010 0.292001200 0.517591020 0.204327530 0.310793480 0.512249850 0.383829130 0.204125180 0.561141720 0.170356570 0.143436490 0.594195130 0.292140810 0.585626490 0.591919230 0.345423380 0.630227340 0.500592460 0.441835100 0.630972960 0.717908340 0.312896700 0.679350480 0.782969630 0.431906050 0.395149880 0.462712180 0.405633260 0.356806540 0.458293010 0.587269450 0.440064110 0.557071080 0.307715620 0.579330390 0.374956220 0.434133790 0.592358100 0.386135830 0.628992260 0.593605560 0.261157970 0.308214680 0.214599340 0.496178240 0.403323840 0.234897590 0.574762660 0.367432820 0.267908850 0.540962850 0.173367680 0.273352420 0.371078990 0.362508870 0.310396410 0.375513040 0.270272190 0.252129260 0.376579850 0.251752430 0.121794120 0.459653330 0.195477030 0.132979310 0.436622090 0.308325900 0.170771070 0.413545860 0.222606430 0.185633190 0.582911720 0.126487280 0.115720920 0.580236090 0.318767880 0.368109170 0.553021250 0.282875070 0.372235560 0.589862600 0.437236550 0.481512920 0.454114360 0.393684360 0.446888100 0.420159220 0.266029880 0.351820000 0.362232740 0.474218170 0.424706660 0.387312080 0.539042630 0.324702180 0.473713420 0.579265820 0.373866770 0.486658440 0.631855350 0.470951210 0.577957110 0.316805710 0.423481630 0.578509220 0.317747500 0.647941970 0.650188330 0.542306820 0.688659590 0.641522740 0.464576040 0.596428970 0.623805870 0.302436690 0.575209550 0.601547300 0.585002310 0.561260840 0.532386220 0.543658670 0.539099210 0.601354560 0.504260850 0.584786990 0.824814570 0.436881040 0.586640500 0.782519910 0.539267950 0.554818180 0.750848780 0.450669010 0.634125700 0.755126080 0.271757280 0.681068030 0.812209550 0.484152740 0.636120670 0.416383180 0.318930300 0.665855300 0.395879960 0.469940910 0.518280280 0.291640490 0.379842530 0.550854490 0.366666020 0.267151490 0.519600060 0.417423980 0.556616590 0.537989870 0.298911600 0.552207150 0.596328150 0.434109340 0.645587720 0.619513900 0.358760010 0.643159720 0.618222280 0.271562800 0.262828800 0.602798340 0.221281710 0.347250560 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) 0.22466192 0.52467691 0.34375084 0.27850445 0.39404162 0.29675566 0.14832315 0.45367643 0.24546870 0.65329882 0.65087751 0.46955164 0.56666964 0.58101534 0.52812520 0.58658990 0.77485739 0.46689661 0.27729341 0.48692819 0.30245230 0.17904157 0.53394548 0.26373468 0.36372604 0.53477926 0.37825528 0.44479483 0.47016873 0.33858665 0.38260607 0.41529893 0.50217646 0.61201154 0.57866779 0.44109269 0.63736085 0.73352741 0.42051774 0.62854263 0.42129610 0.41757902 0.56014799 0.32512359 0.34881565 0.55619732 0.36900042 0.54380601 0.29200120 0.51759102 0.20432753 0.31079348 0.51224985 0.38382913 0.20412518 0.56114172 0.17035657 0.14343649 0.59419513 0.29214081 0.58562649 0.59191923 0.34542338 0.63022734 0.50059246 0.44183510 0.63097296 0.71790834 0.31289670 0.67935048 0.78296963 0.43190605 0.39514988 0.46271218 0.40563326 0.35680654 0.45829301 0.58726945 0.44006411 0.55707108 0.30771562 0.57933039 0.37495622 0.43413379 0.59235810 0.38613583 0.62899226 0.59360556 0.26115797 0.30821468 0.21459934 0.49617824 0.40332384 0.23489759 0.57476266 0.36743282 0.26790885 0.54096285 0.17336768 0.27335242 0.37107899 0.36250887 0.31039641 0.37551304 0.27027219 0.25212926 0.37657985 0.25175243 0.12179412 0.45965333 0.19547703 0.13297931 0.43662209 0.30832590 0.17077107 0.41354586 0.22260643 0.18563319 0.58291172 0.12648728 0.11572092 0.58023609 0.31876788 0.36810917 0.55302125 0.28287507 0.37223556 0.58986260 0.43723655 0.48151292 0.45411436 0.39368436 0.44688810 0.42015922 0.26602988 0.35182000 0.36223274 0.47421817 0.42470666 0.38731208 0.53904263 0.32470218 0.47371342 0.57926582 0.37386677 0.48665844 0.63185535 0.47095121 0.57795711 0.31680571 0.42348163 0.57850922 0.31774750 0.64794197 0.65018833 0.54230682 0.68865959 0.64152274 0.46457604 0.59642897 0.62380587 0.30243669 0.57520955 0.60154730 0.58500231 0.56126084 0.53238622 0.54365867 0.53909921 0.60135456 0.50426085 0.58478699 0.82481457 0.43688104 0.58664050 0.78251991 0.53926795 0.55481818 0.75084878 0.45066901 0.63412570 0.75512608 0.27175728 0.68106803 0.81220955 0.48415274 0.63612067 0.41638318 0.31893030 0.66585530 0.39587996 0.46994091 0.51828028 0.29164049 0.37984253 0.55085449 0.36666602 0.26715149 0.51960006 0.41742398 0.55661659 0.53798987 0.29891160 0.55220715 0.59632815 0.43410934 0.64558772 0.61951390 0.35876001 0.64315972 0.61822228 0.27156280 0.26282880 0.60279834 0.22128171 0.34725056 position of ions in cartesian coordinates (Angst): 6.73985760 10.49353820 5.15626260 8.35513350 7.88083240 4.45133490 4.44969450 9.07352860 3.68203050 19.59896460 13.01755020 7.04327460 17.00008920 11.62030680 7.92187800 17.59769700 15.49714780 7.00344915 8.31880230 9.73856380 4.53678450 5.37124710 10.67890960 3.95602020 10.91178120 10.69558520 5.67382920 13.34384490 9.40337460 5.07879975 11.47818210 8.30597860 7.53264690 18.36034620 11.57335580 6.61639035 19.12082550 14.67054820 6.30776610 18.85627890 8.42592200 6.26368530 16.80443970 6.50247180 5.23223475 16.68591960 7.38000840 8.15709015 8.76003600 10.35182040 3.06491295 9.32380440 10.24499700 5.75743695 6.12375540 11.22283440 2.55534855 4.30309470 11.88390260 4.38211215 17.56879470 11.83838460 5.18135070 18.90682020 10.01184920 6.62752650 18.92918880 14.35816680 4.69345050 20.38051440 15.65939260 6.47859075 11.85449640 9.25424360 6.08449890 10.70419620 9.16586020 8.80904175 13.20192330 11.14142160 4.61573430 17.37991170 7.49912440 6.51200685 17.77074300 7.72271660 9.43488390 17.80816680 5.22315940 4.62322020 6.43798020 9.92356480 6.04985760 7.04692770 11.49525320 5.51149230 8.03726550 10.81925700 2.60051520 8.20057260 7.42157980 5.43763305 9.31189230 7.51026080 4.05408285 7.56387780 7.53159700 3.77628645 3.65382360 9.19306660 2.93215545 3.98937930 8.73244180 4.62488850 5.12313210 8.27091720 3.33909645 5.56899570 11.65823440 1.89730920 3.47162760 11.60472180 4.78151820 11.04327510 11.06042500 4.24312605 11.16706680 11.79725200 6.55854825 14.44538760 9.08228720 5.90526540 13.40664300 8.40318440 3.99044820 10.55460000 7.24465480 7.11327255 12.74119980 7.74624160 8.08563945 9.74106540 9.47426840 8.68898730 11.21600310 9.73316880 9.47783025 14.12853630 11.55914220 4.75208565 12.70444890 11.57018440 4.76621250 19.43825910 13.00376660 8.13460230 20.65978770 12.83045480 6.96864060 17.89286910 12.47611740 4.53655035 17.25628650 12.03094600 8.77503465 16.83782520 10.64772440 8.15488005 16.17297630 12.02709120 7.56391275 17.54360970 16.49629140 6.55321560 17.59921500 15.65039820 8.08901925 16.64454540 15.01697560 6.76003515 19.02377100 15.10252160 4.07635920 20.43204090 16.24419100 7.26229110 19.08362010 8.32766360 4.78395450 19.97565900 7.91759920 7.04911365 15.54840840 5.83280980 5.69763795 16.52563470 7.33332040 4.00727235 15.58800180 8.34847960 8.34924885 16.13969610 5.97823200 8.28310725 17.88984450 8.68218680 9.68381580 18.58541700 7.17520020 9.64739580 18.54666840 5.43125600 3.94243200 18.08395020 4.42563420 5.20875840 -------------------------------------------------------------------------------------------------------- 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 563007. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7975. 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 2384 Maximum index for augmentation-charges 1423 (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) : 0.1477403E+04 (-0.4436236E+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 = 15276.38214062 -Hartree energ DENC = -20752.33186882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.54831515 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00608967 eigenvalues EBANDS = -1118.05154435 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1477.40308446 eV energy without entropy = 1477.39699479 energy(sigma->0) = 1477.40105457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1236563E+04 (-0.1160110E+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 = 15276.38214062 -Hartree energ DENC = -20752.33186882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.54831515 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05019742 eigenvalues EBANDS = -2354.65816051 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 240.84057604 eV energy without entropy = 240.79037862 energy(sigma->0) = 240.82384357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5999617E+03 (-0.5966729E+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 = 15276.38214062 -Hartree energ DENC = -20752.33186882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.54831515 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01214377 eigenvalues EBANDS = -2954.58181864 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -359.12113573 eV energy without entropy = -359.13327950 energy(sigma->0) = -359.12518365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6992177E+02 (-0.6964872E+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 = 15276.38214062 -Hartree energ DENC = -20752.33186882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.54831515 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02310667 eigenvalues EBANDS = -3024.51455362 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -429.04290781 eV energy without entropy = -429.06601448 energy(sigma->0) = -429.05061003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1566987E+01 (-0.1563877E+01) number of electron 183.9999968 magnetization augmentation part 8.4675743 magnetization Broyden mixing: rms(total) = 0.44154E+01 rms(broyden)= 0.44128E+01 rms(prec ) = 0.45810E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.38214062 -Hartree energ DENC = -20752.33186882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.54831515 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02351810 eigenvalues EBANDS = -3026.08195180 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.60989457 eV energy without entropy = -430.63341267 energy(sigma->0) = -430.61773393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4997093E+02 (-0.1574897E+02) number of electron 183.9999964 magnetization augmentation part 6.5290401 magnetization Broyden mixing: rms(total) = 0.21720E+01 rms(broyden)= 0.21712E+01 rms(prec ) = 0.22111E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1471 1.1471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.38214062 -Hartree energ DENC = -21193.80590747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 451.60941619 PAW double counting = 10192.69224894 -10047.43304967 entropy T*S EENTRO = 0.02711509 eigenvalues EBANDS = -2555.35263258 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.63896329 eV energy without entropy = -380.66607838 energy(sigma->0) = -380.64800165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3799035E+01 (-0.1468389E+01) number of electron 183.9999963 magnetization augmentation part 6.2156053 magnetization Broyden mixing: rms(total) = 0.10771E+01 rms(broyden)= 0.10768E+01 rms(prec ) = 0.11023E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2654 1.2654 1.2654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.38214062 -Hartree energ DENC = -21342.18543366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.09490313 PAW double counting = 15297.79631618 -15153.38034253 entropy T*S EENTRO = 0.02966583 eigenvalues EBANDS = -2410.81888385 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.83992869 eV energy without entropy = -376.86959452 energy(sigma->0) = -376.84981730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1490815E+01 (-0.2049943E+00) number of electron 183.9999964 magnetization augmentation part 6.3002428 magnetization Broyden mixing: rms(total) = 0.45594E+00 rms(broyden)= 0.45589E+00 rms(prec ) = 0.47541E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4678 2.2451 1.0791 1.0791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.38214062 -Hartree energ DENC = -21416.04136969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.03056613 PAW double counting = 17465.14881947 -17320.99619298 entropy T*S EENTRO = 0.03464395 eigenvalues EBANDS = -2339.14942649 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.34911340 eV energy without entropy = -375.38375735 energy(sigma->0) = -375.36066139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6076083E+00 (-0.9305538E-01) number of electron 183.9999965 magnetization augmentation part 6.2748831 magnetization Broyden mixing: rms(total) = 0.97961E-01 rms(broyden)= 0.97871E-01 rms(prec ) = 0.11846E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3620 2.2843 1.1516 1.0059 1.0059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.38214062 -Hartree energ DENC = -21504.57242940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.37568984 PAW double counting = 19205.61782119 -19061.80352796 entropy T*S EENTRO = 0.01625051 eigenvalues EBANDS = -2253.99915546 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.74150507 eV energy without entropy = -374.75775558 energy(sigma->0) = -374.74692191 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.6142965E-01 (-0.1079345E-01) number of electron 183.9999965 magnetization augmentation part 6.2641229 magnetization Broyden mixing: rms(total) = 0.74743E-01 rms(broyden)= 0.74726E-01 rms(prec ) = 0.91613E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3636 2.1929 0.8796 1.1151 1.1151 1.5152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.38214062 -Hartree energ DENC = -21526.78836027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.97127476 PAW double counting = 19301.69390080 -19157.84598310 entropy T*S EENTRO = 0.01620794 eigenvalues EBANDS = -2232.35096177 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.68007542 eV energy without entropy = -374.69628337 energy(sigma->0) = -374.68547807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3861378E-01 (-0.3667650E-02) number of electron 183.9999965 magnetization augmentation part 6.2638918 magnetization Broyden mixing: rms(total) = 0.39940E-01 rms(broyden)= 0.39931E-01 rms(prec ) = 0.56797E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4525 2.3354 2.3354 1.1036 1.1036 0.9185 0.9185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.38214062 -Hartree energ DENC = -21547.14551472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 469.29274107 PAW double counting = 19304.80345686 -19160.87333266 entropy T*S EENTRO = 0.02179854 eigenvalues EBANDS = -2212.36445695 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.64146165 eV energy without entropy = -374.66326019 energy(sigma->0) = -374.64872783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2389148E-01 (-0.1718502E-02) number of electron 183.9999965 magnetization augmentation part 6.2611034 magnetization Broyden mixing: rms(total) = 0.25087E-01 rms(broyden)= 0.25065E-01 rms(prec ) = 0.38166E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5083 2.7947 2.5382 1.1444 1.1444 0.9838 0.9765 0.9765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.38214062 -Hartree energ DENC = -21570.22402810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 469.69744288 PAW double counting = 19304.42789006 -19160.44566245 entropy T*S EENTRO = 0.02792876 eigenvalues EBANDS = -2189.72498752 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.61757016 eV energy without entropy = -374.64549892 energy(sigma->0) = -374.62687975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6192626E-02 (-0.1912157E-02) number of electron 183.9999965 magnetization augmentation part 6.2571739 magnetization Broyden mixing: rms(total) = 0.19564E-01 rms(broyden)= 0.19551E-01 rms(prec ) = 0.27501E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4860 2.7337 2.7337 1.3415 1.3415 1.0289 1.0289 0.8398 0.8398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.38214062 -Hartree energ DENC = -21588.26676527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 469.95955304 PAW double counting = 19294.30141054 -19150.29274838 entropy T*S EENTRO = 0.03270001 eigenvalues EBANDS = -2171.96937369 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.61137754 eV energy without entropy = -374.64407755 energy(sigma->0) = -374.62227754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.9061929E-02 (-0.8168194E-03) number of electron 183.9999965 magnetization augmentation part 6.2559541 magnetization Broyden mixing: rms(total) = 0.24714E-01 rms(broyden)= 0.24688E-01 rms(prec ) = 0.29619E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4168 2.9014 2.5574 1.1782 1.1782 0.9024 1.0927 1.0927 0.9243 0.9243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.38214062 -Hartree energ DENC = -21597.34316309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.02720115 PAW double counting = 19272.69252851 -19128.67781417 entropy T*S EENTRO = 0.03276977 eigenvalues EBANDS = -2162.97580785 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.62043946 eV energy without entropy = -374.65320923 energy(sigma->0) = -374.63136272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.2303079E-02 (-0.4834024E-03) number of electron 183.9999965 magnetization augmentation part 6.2565736 magnetization Broyden mixing: rms(total) = 0.21928E-01 rms(broyden)= 0.21847E-01 rms(prec ) = 0.27262E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3631 3.1027 2.5395 1.3474 1.3474 0.9488 1.0478 1.0478 0.9600 0.9600 0.3293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.38214062 -Hartree energ DENC = -21598.75644781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.03948518 PAW double counting = 19274.40485937 -19130.38913576 entropy T*S EENTRO = 0.03560177 eigenvalues EBANDS = -2161.58095151 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.62274254 eV energy without entropy = -374.65834431 energy(sigma->0) = -374.63460980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7739176E-02 (-0.3805929E-03) number of electron 183.9999965 magnetization augmentation part 6.2563360 magnetization Broyden mixing: rms(total) = 0.11564E-01 rms(broyden)= 0.11499E-01 rms(prec ) = 0.15348E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4090 3.4871 2.6654 2.0582 1.0714 1.0714 1.1631 1.0714 1.0714 0.6602 0.6602 0.5188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.38214062 -Hartree energ DENC = -21606.24418812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.09043487 PAW double counting = 19264.83960654 -19120.81835101 entropy T*S EENTRO = 0.03534844 eigenvalues EBANDS = -2154.15717865 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.63048172 eV energy without entropy = -374.66583016 energy(sigma->0) = -374.64226453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.7083918E-02 (-0.2786356E-03) number of electron 183.9999965 magnetization augmentation part 6.2561781 magnetization Broyden mixing: rms(total) = 0.14834E-01 rms(broyden)= 0.14815E-01 rms(prec ) = 0.17718E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4000 3.6954 2.8188 2.1142 1.3442 0.9614 0.9614 1.0402 1.0402 0.8691 0.8691 0.5431 0.5431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.38214062 -Hartree energ DENC = -21611.79310070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.12695061 PAW double counting = 19260.55934742 -19116.53593837 entropy T*S EENTRO = 0.03696464 eigenvalues EBANDS = -2148.65563545 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.63756564 eV energy without entropy = -374.67453028 energy(sigma->0) = -374.64988718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 390 total energy-change (2. order) :-0.7092620E-02 (-0.2033491E-03) number of electron 183.9999965 magnetization augmentation part 6.2557236 magnetization Broyden mixing: rms(total) = 0.62971E-02 rms(broyden)= 0.62515E-02 rms(prec ) = 0.79446E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4893 4.2177 2.8960 2.1670 1.6375 1.1665 1.1665 1.1007 1.1007 1.0317 1.0317 0.7833 0.5306 0.5306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.38214062 -Hartree energ DENC = -21615.17402393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.13574088 PAW double counting = 19260.58988518 -19116.56492994 entropy T*S EENTRO = 0.03864240 eigenvalues EBANDS = -2145.29381905 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.64465826 eV energy without entropy = -374.68330065 energy(sigma->0) = -374.65753906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5759889E-02 (-0.8107262E-04) number of electron 183.9999965 magnetization augmentation part 6.2556525 magnetization Broyden mixing: rms(total) = 0.63481E-02 rms(broyden)= 0.63384E-02 rms(prec ) = 0.73289E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4588 4.5903 2.7217 2.1731 1.1775 1.1775 1.3351 1.1872 1.1872 1.1073 0.9738 0.8801 0.8801 0.5164 0.5164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.38214062 -Hartree energ DENC = -21617.45608345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.14385590 PAW double counting = 19262.52609847 -19118.49961268 entropy T*S EENTRO = 0.03821966 eigenvalues EBANDS = -2143.02674225 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.65041815 eV energy without entropy = -374.68863781 energy(sigma->0) = -374.66315803 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1464844E-02 (-0.2467785E-04) number of electron 183.9999965 magnetization augmentation part 6.2555647 magnetization Broyden mixing: rms(total) = 0.50531E-02 rms(broyden)= 0.50451E-02 rms(prec ) = 0.62893E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5709 5.9227 3.0912 2.1856 2.1856 1.0585 1.0585 1.1501 1.1501 1.0975 1.0975 0.8515 0.8515 0.8101 0.5268 0.5268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.38214062 -Hartree energ DENC = -21618.17332655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.14862236 PAW double counting = 19263.44023407 -19119.41326589 entropy T*S EENTRO = 0.03827981 eigenvalues EBANDS = -2142.31627299 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.65188299 eV energy without entropy = -374.69016280 energy(sigma->0) = -374.66464293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.5637387E-02 (-0.4597623E-04) number of electron 183.9999965 magnetization augmentation part 6.2553681 magnetization Broyden mixing: rms(total) = 0.55959E-02 rms(broyden)= 0.55691E-02 rms(prec ) = 0.62430E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5365 6.4711 2.6788 2.0579 2.0579 1.3928 1.3928 1.0653 1.0653 1.0860 1.0860 0.8586 0.8586 0.8703 0.5431 0.5431 0.5559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.38214062 -Hartree energ DENC = -21619.98136141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.15034900 PAW double counting = 19265.80432186 -19121.77700215 entropy T*S EENTRO = 0.03874258 eigenvalues EBANDS = -2140.51641646 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.65752038 eV energy without entropy = -374.69626296 energy(sigma->0) = -374.67043457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7139165E-03 (-0.9902899E-05) number of electron 183.9999965 magnetization augmentation part 6.2554363 magnetization Broyden mixing: rms(total) = 0.19464E-02 rms(broyden)= 0.19406E-02 rms(prec ) = 0.24486E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5501 6.6342 2.8266 2.1007 1.9736 1.9736 1.0978 1.0978 1.3416 1.1002 1.1002 0.9348 0.9348 0.8038 0.8038 0.5406 0.5406 0.5461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.38214062 -Hartree energ DENC = -21620.27147239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.15131827 PAW double counting = 19264.94821017 -19120.92003177 entropy T*S EENTRO = 0.03852176 eigenvalues EBANDS = -2140.22862654 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.65823429 eV energy without entropy = -374.69675605 energy(sigma->0) = -374.67107488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.3012498E-02 (-0.1689906E-04) number of electron 183.9999965 magnetization augmentation part 6.2554552 magnetization Broyden mixing: rms(total) = 0.13173E-02 rms(broyden)= 0.13165E-02 rms(prec ) = 0.16485E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6405 7.2074 3.7295 2.3806 1.9931 1.9931 1.4315 1.4315 1.0643 1.0643 1.0671 1.0671 0.9978 0.8623 0.8137 0.8137 0.5389 0.5389 0.5348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.38214062 -Hartree energ DENC = -21620.56593025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.14492696 PAW double counting = 19266.06218276 -19122.03440399 entropy T*S EENTRO = 0.03847938 eigenvalues EBANDS = -2139.93034787 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.66124679 eV energy without entropy = -374.69972617 energy(sigma->0) = -374.67407325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1946714E-02 (-0.1020882E-04) number of electron 183.9999965 magnetization augmentation part 6.2553733 magnetization Broyden mixing: rms(total) = 0.15193E-02 rms(broyden)= 0.15184E-02 rms(prec ) = 0.17470E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6718 7.7926 4.0877 2.2656 2.2656 1.8953 1.8953 1.0720 1.0720 1.0779 1.0779 0.8351 0.8351 1.0511 1.0511 1.0070 0.8498 0.5420 0.5420 0.5488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.38214062 -Hartree energ DENC = -21620.92109037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.14223613 PAW double counting = 19267.37030203 -19123.34302474 entropy T*S EENTRO = 0.03855109 eigenvalues EBANDS = -2139.57401385 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.66319351 eV energy without entropy = -374.70174460 energy(sigma->0) = -374.67604387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.5878827E-03 (-0.2241353E-05) number of electron 183.9999965 magnetization augmentation part 6.2553995 magnetization Broyden mixing: rms(total) = 0.96270E-03 rms(broyden)= 0.96177E-03 rms(prec ) = 0.11242E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6991 8.0481 4.2144 2.3463 2.3463 2.3421 1.4046 1.4046 1.0677 1.0677 1.2787 1.2787 1.0390 1.0390 0.8514 0.8514 0.9164 0.8571 0.5412 0.5412 0.5464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.38214062 -Hartree energ DENC = -21621.01490651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.14046550 PAW double counting = 19266.86612598 -19122.83863156 entropy T*S EENTRO = 0.03855236 eigenvalues EBANDS = -2139.47923337 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.66378139 eV energy without entropy = -374.70233375 energy(sigma->0) = -374.67663217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.4009338E-03 (-0.1617250E-05) number of electron 183.9999965 magnetization augmentation part 6.2554229 magnetization Broyden mixing: rms(total) = 0.76699E-03 rms(broyden)= 0.76121E-03 rms(prec ) = 0.85268E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7230 8.2543 4.7306 2.4893 2.4893 1.9565 1.9565 1.4698 1.4698 1.0661 1.0661 1.0908 1.0908 0.9665 0.9665 0.9095 0.9095 0.8374 0.8374 0.5408 0.5408 0.5450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.38214062 -Hartree energ DENC = -21621.04216149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.13958358 PAW double counting = 19266.49590567 -19122.46825607 entropy T*S EENTRO = 0.03843623 eigenvalues EBANDS = -2139.45153645 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.66418232 eV energy without entropy = -374.70261855 energy(sigma->0) = -374.67699440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2160846E-03 (-0.7169637E-06) number of electron 183.9999965 magnetization augmentation part 6.2554188 magnetization Broyden mixing: rms(total) = 0.65330E-03 rms(broyden)= 0.65302E-03 rms(prec ) = 0.72345E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7499 8.2925 5.1491 2.5717 2.5717 2.1979 2.1979 1.0791 1.0791 1.2852 1.2852 1.2916 1.2916 1.0485 1.0485 0.8443 0.8443 0.9592 0.9167 0.9167 0.5410 0.5410 0.5454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.38214062 -Hartree energ DENC = -21621.05414558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.13894387 PAW double counting = 19266.58997082 -19122.56231789 entropy T*S EENTRO = 0.03843144 eigenvalues EBANDS = -2139.43912729 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.66439841 eV energy without entropy = -374.70282985 energy(sigma->0) = -374.67720889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1071939E-03 (-0.6067486E-06) number of electron 183.9999965 magnetization augmentation part 6.2553836 magnetization Broyden mixing: rms(total) = 0.22820E-03 rms(broyden)= 0.22582E-03 rms(prec ) = 0.26015E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7494 8.2849 5.4170 2.7196 2.7196 2.0819 2.0819 1.5896 1.5896 1.0776 1.0776 1.1031 1.1031 1.1469 1.1469 1.0150 1.0150 0.8452 0.8452 0.8750 0.8750 0.5410 0.5410 0.5454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.38214062 -Hartree energ DENC = -21621.07605042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.13914348 PAW double counting = 19266.76659413 -19122.73904105 entropy T*S EENTRO = 0.03846281 eigenvalues EBANDS = -2139.41746076 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.66450560 eV energy without entropy = -374.70296841 energy(sigma->0) = -374.67732654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.5089230E-04 (-0.2219789E-06) number of electron 183.9999965 magnetization augmentation part 6.2553834 magnetization Broyden mixing: rms(total) = 0.20330E-03 rms(broyden)= 0.20259E-03 rms(prec ) = 0.22526E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7617 8.5575 5.5750 2.8481 2.6657 2.2858 2.2858 1.4797 1.4797 1.0795 1.0795 1.2598 1.2598 1.2682 1.0729 1.0729 0.8531 0.8531 0.9661 0.9661 0.8728 0.8728 0.5410 0.5410 0.5455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.38214062 -Hartree energ DENC = -21621.08584718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.13916293 PAW double counting = 19266.64842757 -19122.62087523 entropy T*S EENTRO = 0.03848530 eigenvalues EBANDS = -2139.40775610 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.66455649 eV energy without entropy = -374.70304179 energy(sigma->0) = -374.67738493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2195496E-04 (-0.1163753E-06) number of electron 183.9999965 magnetization augmentation part 6.2553844 magnetization Broyden mixing: rms(total) = 0.10703E-03 rms(broyden)= 0.10699E-03 rms(prec ) = 0.12471E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7819 8.5858 5.9010 3.2025 2.5223 2.4052 2.4052 1.7162 1.7162 1.0806 1.0806 1.1674 1.1674 1.2562 1.2562 1.0542 1.0542 0.8464 0.8464 0.9675 0.9675 0.8603 0.8603 0.5410 0.5410 0.5455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.38214062 -Hartree energ DENC = -21621.09408033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.13917420 PAW double counting = 19266.56591756 -19122.53834274 entropy T*S EENTRO = 0.03847757 eigenvalues EBANDS = -2139.39957093 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.66457845 eV energy without entropy = -374.70305602 energy(sigma->0) = -374.67740430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2163972E-04 (-0.7878633E-07) number of electron 183.9999965 magnetization augmentation part 6.2553854 magnetization Broyden mixing: rms(total) = 0.63126E-04 rms(broyden)= 0.62882E-04 rms(prec ) = 0.75200E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8256 8.7288 6.4069 3.9782 2.6594 2.3284 2.3284 2.1603 1.3888 1.3888 1.4307 1.0782 1.0782 1.2403 1.2403 1.0478 1.0478 1.0070 1.0070 0.8486 0.8486 0.9144 0.8409 0.8409 0.5410 0.5410 0.5455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.38214062 -Hartree energ DENC = -21621.09736283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.13918262 PAW double counting = 19266.50846869 -19122.48088601 entropy T*S EENTRO = 0.03847165 eigenvalues EBANDS = -2139.39632042 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.66460009 eV energy without entropy = -374.70307174 energy(sigma->0) = -374.67742397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1565265E-04 (-0.5710782E-07) number of electron 183.9999965 magnetization augmentation part 6.2553886 magnetization Broyden mixing: rms(total) = 0.62807E-04 rms(broyden)= 0.62667E-04 rms(prec ) = 0.69777E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8116 8.7970 6.5659 4.0034 2.5025 2.5025 2.2051 2.2051 1.5554 1.5554 1.0780 1.0780 1.3378 1.1431 1.1431 1.0846 1.0846 1.1047 1.1047 0.8498 0.8498 0.8794 0.8794 0.8882 0.8882 0.5410 0.5410 0.5455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.38214062 -Hartree energ DENC = -21621.10484422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.13924662 PAW double counting = 19266.49413220 -19122.46656497 entropy T*S EENTRO = 0.03847866 eigenvalues EBANDS = -2139.38891024 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.66461574 eV energy without entropy = -374.70309439 energy(sigma->0) = -374.67744196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2743003E-05 (-0.2373318E-07) number of electron 183.9999965 magnetization augmentation part 6.2553886 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.38214062 -Hartree energ DENC = -21621.10605735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.13926724 PAW double counting = 19266.54460635 -19122.51705198 entropy T*S EENTRO = 0.03847718 eigenvalues EBANDS = -2139.38770614 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.66461848 eV energy without entropy = -374.70309566 energy(sigma->0) = -374.67744421 -------------------------------------------------------------------------------------------------------- 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 -57.3695 2 -57.3576 3 -57.8785 4 -57.6415 5 -57.0339 6 -57.8871 7 -92.8885 8 -93.3392 9 -92.8398 10 -93.0540 11 -92.7836 12 -93.3417 13 -93.4458 14 -93.1971 15 -92.7139 16 -93.0103 17 -79.3518 18 -79.3756 19 -80.3363 20 -80.1377 21 -79.6470 22 -79.9388 23 -80.4252 24 -80.4037 25 -71.7984 26 -72.3255 27 -72.5118 28 -72.0684 29 -72.5856 30 -72.0789 31 -41.6159 32 -41.4687 33 -43.4297 34 -41.1601 35 -41.1253 36 -41.2532 37 -41.6825 38 -41.7171 39 -41.6463 40 -44.7323 41 -44.6589 42 -39.5697 43 -40.2010 44 -40.3495 45 -39.9093 46 -39.7841 47 -39.9003 48 -42.9708 49 -43.0440 50 -42.6423 51 -55.4341 52 -41.7144 53 -41.7533 54 -43.9433 55 -42.4612 56 -42.0103 57 -42.2528 58 -41.7710 59 -41.7726 60 -41.6736 61 -44.7639 62 -44.7576 63 -39.7921 64 -40.0566 65 -39.7103 66 -39.5690 67 -39.9840 68 -39.8626 69 -43.4905 70 -43.4186 71 -42.7232 72 -42.7385 E-fermi : -5.0489 XC(G=0): -1.0188 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.1495 2.00000 2 -24.9279 2.00000 3 -24.6026 2.00000 4 -24.3931 2.00000 5 -24.2779 2.00000 6 -23.9457 2.00000 7 -23.7853 2.00000 8 -23.4112 2.00000 9 -22.2781 2.00000 10 -20.8544 2.00000 11 -20.4127 2.00000 12 -20.2081 2.00000 13 -19.6017 2.00000 14 -19.2859 2.00000 15 -17.3778 2.00000 16 -17.1715 2.00000 17 -17.0528 2.00000 18 -16.6291 2.00000 19 -16.4897 2.00000 20 -16.2367 2.00000 21 -13.8548 2.00000 22 -13.5926 2.00000 23 -13.5773 2.00000 24 -13.4131 2.00000 25 -12.9799 2.00000 26 -12.8852 2.00000 27 -12.6412 2.00000 28 -12.5433 2.00000 29 -12.4614 2.00000 30 -12.3543 2.00000 31 -11.9295 2.00000 32 -11.8332 2.00000 33 -11.7943 2.00000 34 -11.5418 2.00000 35 -11.4768 2.00000 36 -11.1498 2.00000 37 -10.6115 2.00000 38 -10.3784 2.00000 39 -10.2473 2.00000 40 -10.1042 2.00000 41 -10.0218 2.00000 42 -9.8665 2.00000 43 -9.8618 2.00000 44 -9.7863 2.00000 45 -9.7015 2.00000 46 -9.6693 2.00000 47 -9.5078 2.00000 48 -9.4954 2.00000 49 -9.3678 2.00000 50 -9.3284 2.00000 51 -9.2632 2.00000 52 -9.1838 2.00000 53 -9.0767 2.00000 54 -9.0472 2.00000 55 -8.9526 2.00000 56 -8.9104 2.00000 57 -8.8923 2.00000 58 -8.8092 2.00000 59 -8.6433 2.00000 60 -8.5603 2.00000 61 -8.4623 2.00000 62 -8.3989 2.00000 63 -8.2406 2.00000 64 -8.1930 2.00000 65 -8.1295 2.00000 66 -8.1048 2.00000 67 -7.9950 2.00000 68 -7.8543 2.00000 69 -7.8087 2.00000 70 -7.7053 2.00000 71 -7.6117 2.00000 72 -7.5970 2.00000 73 -7.5141 2.00000 74 -7.3204 2.00000 75 -7.2829 2.00000 76 -7.2739 2.00000 77 -6.9794 2.00000 78 -6.9518 2.00000 79 -6.8707 2.00000 80 -6.7590 2.00000 81 -6.6672 2.00000 82 -6.5395 2.00000 83 -6.5202 2.00000 84 -6.4499 2.00000 85 -6.1766 2.00000 86 -6.0009 2.00000 87 -5.8464 2.00000 88 -5.6799 2.00008 89 -5.6549 2.00016 90 -5.2762 2.06823 91 -5.2345 2.03188 92 -5.1833 1.89965 93 -0.8357 -0.00000 94 -0.6958 -0.00000 95 -0.4735 -0.00000 96 -0.2549 -0.00000 97 -0.1965 -0.00000 98 -0.1593 -0.00000 99 -0.0545 -0.00000 100 0.0289 -0.00000 101 0.1196 -0.00000 102 0.1958 -0.00000 103 0.2478 -0.00000 104 0.2911 0.00000 105 0.3691 0.00000 106 0.4273 0.00000 107 0.4572 0.00000 108 0.5135 0.00000 109 0.5600 0.00000 110 0.5991 0.00000 111 0.6337 0.00000 112 0.6963 0.00000 113 0.7064 0.00000 114 0.7084 0.00000 115 0.7652 0.00000 116 0.7965 0.00000 117 0.8247 0.00000 118 0.8429 0.00000 119 0.8588 0.00000 120 0.8774 0.00000 121 0.9029 0.00000 122 0.9314 0.00000 123 0.9743 0.00000 124 1.0033 0.00000 125 1.0263 0.00000 126 1.0812 0.00000 127 1.0952 0.00000 128 1.1089 0.00000 129 1.1703 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.168 13.521 0.001 0.003 -0.001 -0.003 -0.010 0.002 13.521 17.979 0.001 0.004 -0.001 -0.004 -0.013 0.002 0.001 0.001 -4.304 0.002 -0.003 8.421 -0.003 0.005 0.003 0.004 0.002 -4.302 0.000 -0.003 8.417 -0.001 -0.001 -0.001 -0.003 0.000 -4.297 0.005 -0.001 8.408 -0.003 -0.004 8.421 -0.003 0.005 -18.609 0.005 -0.010 -0.010 -0.013 -0.003 8.417 -0.001 0.005 -18.603 0.002 0.002 0.002 0.005 -0.001 8.408 -0.010 0.002 -18.585 total augmentation occupancy for first ion, spin component: 1 7.458 -3.192 0.078 0.170 0.002 0.012 0.027 0.001 -3.192 1.394 -0.059 -0.139 0.008 -0.006 -0.015 -0.000 0.078 -0.059 1.593 -0.006 -0.011 0.138 -0.004 0.006 0.170 -0.139 -0.006 1.605 0.019 -0.004 0.135 0.000 0.002 0.008 -0.011 0.019 1.651 0.005 0.000 0.128 0.012 -0.006 0.138 -0.004 0.005 0.012 -0.001 0.001 0.027 -0.015 -0.004 0.135 0.000 -0.001 0.012 -0.000 0.001 -0.000 0.006 0.000 0.128 0.001 -0.000 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 4502.86340 4685.44746 6088.05900 499.54614 -560.47183 1136.13659 Hartree 6467.71875 6802.14577 8351.23724 499.32487 -479.71193 1078.01474 E(xc) -726.68088 -727.39217 -727.24467 0.09361 -0.58063 -0.22224 Local -12928.57331-13466.93990-16421.22521 -1020.09830 1018.66081 -2210.98293 n-local -72.72348 -67.77781 -69.91433 -1.50361 3.53166 3.84498 augment 10.70317 10.45903 10.10898 0.39561 1.25947 -0.62864 Kinetic 2758.08476 2758.78901 2751.62721 6.33190 25.09122 -7.80685 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 24.1551552 7.4941434 -4.5890343 -15.9097823 7.7787758 -1.6443503 in kB 4.3000936 1.3341052 -0.8169385 -2.8322547 1.3847754 -0.2927268 external PRESSURE = 1.6057534 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 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.120E+03 -.319E+02 -.105E+03 -.119E+03 0.308E+02 0.102E+03 -.706E+00 0.111E+01 0.314E+01 0.128E-03 -.483E-04 0.541E-04 0.661E+02 0.190E+03 0.287E+02 -.656E+02 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-.255E+02 -.568E+02 -.584E+02 0.265E+02 0.649E+02 0.607E+02 -.832E+00 -.735E+01 -.197E+01 0.897E-07 0.564E-04 0.982E-05 -.795E+02 0.574E+02 -.462E+02 0.859E+02 -.619E+02 0.479E+02 -.605E+01 0.414E+01 -.167E+01 0.345E-04 -.535E-05 0.867E-05 -.698E+02 0.131E+02 0.659E+02 0.745E+02 -.117E+02 -.704E+02 -.495E+01 -.139E+01 0.472E+01 0.199E-03 0.820E-04 -.172E-03 -.343E+02 0.852E+02 -.293E+02 0.359E+02 -.903E+02 0.330E+02 -.179E+01 0.545E+01 -.390E+01 0.629E-04 -.186E-03 0.165E-03 ----------------------------------------------------------------------------------------------- 0.228E+02 -.366E+02 -.204E+02 -.476E-12 0.156E-12 -.924E-13 -.228E+02 0.365E+02 0.204E+02 -.812E-03 -.517E-03 0.189E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.73986 10.49354 5.15626 -0.215919 0.067215 0.071104 8.35513 7.88083 4.45133 -0.046785 -0.063630 0.021645 4.44969 9.07353 3.68203 -0.039495 -0.018027 -0.010190 19.59896 13.01755 7.04327 -1.372362 -1.156394 0.253576 17.00009 11.62031 7.92188 3.332923 -1.254515 -3.282308 17.59770 15.49715 7.00345 -0.174412 0.138308 0.003554 8.31880 9.73856 4.53678 0.247860 0.059886 0.329061 5.37125 10.67891 3.95602 -0.164734 0.015690 -0.173184 10.91178 10.69559 5.67383 -1.007830 -1.723783 -0.329574 13.34384 9.40337 5.07880 -2.584131 1.372368 0.117253 11.47818 8.30598 7.53265 0.287773 0.487011 -0.542987 18.36035 11.57336 6.61639 -0.326676 0.636837 0.088583 19.12083 14.67055 6.30777 -0.888008 -1.308853 0.434166 18.85628 8.42592 6.26369 -0.397559 -0.338168 -0.823257 16.80444 6.50247 5.23223 -0.315304 -0.564670 -1.128332 16.68592 7.38001 8.15709 -0.091391 -0.621839 -0.705778 8.76004 10.35182 3.06491 0.015737 -0.041177 0.083043 9.32380 10.24500 5.75744 0.101337 -0.001518 0.174276 6.12376 11.22283 2.55535 0.047430 -0.137930 0.261400 4.30309 11.88390 4.38211 0.107021 0.086746 -0.175314 17.56879 11.83838 5.18135 -0.136409 -0.431508 0.210310 18.90682 10.01185 6.62753 0.014414 0.906348 0.281334 18.92919 14.35817 4.69345 0.057576 0.097851 -0.484632 20.38051 15.65939 6.47859 1.339088 1.574230 0.481537 11.85450 9.25424 6.08450 0.623209 0.382470 -0.350768 10.70420 9.16586 8.80904 -0.080055 -0.065230 -0.145037 13.20192 11.14142 4.61573 42.410322 -35.472427 -11.519700 17.37991 7.49912 6.51201 0.480022 0.764556 1.367019 17.77074 7.72272 9.43488 -0.346725 -0.368023 -0.248917 17.80817 5.22316 4.62322 0.321195 -0.095663 0.099873 6.43798 9.92356 6.04986 -0.114971 0.016834 -0.013888 7.04693 11.49525 5.51149 -0.071544 -0.077442 -0.044081 8.03727 10.81926 2.60052 -0.073479 0.051139 -0.009198 8.20057 7.42158 5.43763 -0.023218 -0.014354 0.028029 9.31189 7.51026 4.05408 0.018330 0.077698 0.001527 7.56388 7.53160 3.77629 -0.086318 -0.130135 -0.077413 3.65382 9.19307 2.93216 -0.041399 -0.055679 -0.009412 3.98938 8.73244 4.62489 -0.018390 -0.001716 -0.061438 5.12313 8.27092 3.33910 -0.032337 0.075874 0.004734 5.56900 11.65823 1.89731 -0.166170 0.139723 -0.204703 3.47163 11.60472 4.78152 -0.275175 -0.033974 0.116773 11.04328 11.06043 4.24313 -0.069810 0.052901 0.072492 11.16707 11.79725 6.55855 0.082706 0.789497 0.712380 14.44539 9.08229 5.90527 1.427461 0.034744 0.828904 13.40664 8.40318 3.99045 -0.188477 0.097545 -0.405713 10.55460 7.24465 7.11327 -0.270934 -0.351581 -0.024970 12.74120 7.74624 8.08564 0.089797 -0.016841 -0.039659 9.74107 9.47427 8.68899 0.067060 0.048296 0.103204 11.21600 9.73317 9.47783 -0.019285 0.058682 -0.039433 14.12854 11.55914 4.75209 -0.155389 0.114374 -0.129119 12.70445 11.57018 4.76621 -39.774279 34.173066 11.358354 19.43826 13.00377 8.13460 -0.056231 0.382075 0.150607 20.65979 12.83045 6.96864 0.642027 -0.157327 -0.571785 17.89287 12.47612 4.53655 0.355722 0.400873 -0.164757 17.25629 12.03095 8.77503 1.480713 2.564515 4.425650 16.83783 10.64772 8.15488 -0.926360 -3.433975 0.633966 16.17298 12.02709 7.56391 -3.964125 1.956179 -1.697018 17.54361 16.49629 6.55322 -0.000725 0.229260 -0.085576 17.59922 15.65040 8.08902 0.168101 -0.066502 0.168124 16.64455 15.01698 6.76004 -0.039200 -0.279536 -0.099638 19.02377 15.10252 4.07636 -0.027355 -0.045278 0.022276 20.43204 16.24419 7.26229 -0.007989 -0.278852 -0.474366 19.08362 8.32766 4.78395 0.116142 -0.149928 0.084320 19.97566 7.91760 7.04911 0.377626 -0.452823 0.254205 15.54841 5.83281 5.69764 0.069452 0.139759 0.126291 16.52563 7.33332 4.00727 0.063792 -0.053446 0.236302 15.58800 8.34848 8.34925 -0.154679 0.216379 -0.045430 16.13970 5.97823 8.28311 0.177602 0.251580 0.014036 17.88984 8.68219 9.68382 0.182202 0.786343 0.364087 18.58542 7.17520 9.64740 0.429612 -0.285295 0.077374 18.54667 5.43126 3.94243 -0.253744 -0.023852 0.248616 18.08395 4.42563 5.20876 -0.134878 0.325041 -0.192411 ----------------------------------------------------------------------------------- total drift: 0.033128 -0.031628 0.014472 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -374.6646184830 eV energy without entropy= -374.7030956648 energy(sigma->0) = -374.67744421 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.674 1.511 0.013 2.199 2 0.672 1.509 0.017 2.199 3 0.672 1.503 0.017 2.192 4 0.673 1.479 0.014 2.165 5 0.700 1.658 0.024 2.382 6 0.673 1.512 0.017 2.202 7 0.673 0.972 0.336 1.980 8 0.675 0.970 0.323 1.967 9 0.688 0.985 0.274 1.946 10 0.682 0.960 0.212 1.853 11 0.678 0.980 0.234 1.892 12 0.662 0.930 0.316 1.908 13 0.674 0.990 0.352 2.016 14 0.675 0.967 0.279 1.921 15 0.677 0.982 0.244 1.903 16 0.680 0.976 0.231 1.887 17 1.244 2.950 0.010 4.204 18 1.243 2.961 0.006 4.210 19 1.242 2.954 0.010 4.206 20 1.246 2.947 0.011 4.203 21 1.241 2.960 0.010 4.211 22 1.234 2.982 0.004 4.220 23 1.243 2.955 0.010 4.209 24 1.243 2.967 0.010 4.220 25 0.974 2.161 0.006 3.140 26 0.960 2.239 0.013 3.213 27 1.012 2.461 0.026 3.500 28 0.975 2.186 0.006 3.167 29 0.963 2.259 0.014 3.237 30 0.963 2.221 0.013 3.198 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 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 0.163 0.002 0.000 0.165 37 0.162 0.002 0.000 0.164 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 0.162 41 0.157 0.006 0.000 0.163 42 0.154 0.001 0.000 0.155 43 0.159 0.001 0.000 0.160 44 0.161 0.001 0.000 0.162 45 0.153 0.001 0.000 0.153 46 0.155 0.001 0.000 0.155 47 0.152 0.001 0.000 0.152 48 0.160 0.004 0.000 0.164 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.330 0.018 0.001 0.349 52 0.161 0.002 0.000 0.163 53 0.163 0.002 0.000 0.166 54 0.154 0.006 0.000 0.160 55 0.191 0.003 0.000 0.195 56 0.182 0.003 0.000 0.185 57 0.188 0.003 0.000 0.191 58 0.162 0.002 0.000 0.165 59 0.162 0.002 0.000 0.165 60 0.162 0.002 0.000 0.164 61 0.154 0.006 0.000 0.160 62 0.151 0.005 0.000 0.157 63 0.152 0.001 0.000 0.152 64 0.156 0.001 0.000 0.157 65 0.151 0.001 0.000 0.152 66 0.150 0.001 0.000 0.150 67 0.153 0.001 0.000 0.154 68 0.150 0.001 0.000 0.150 69 0.166 0.004 0.000 0.171 70 0.164 0.004 0.000 0.168 71 0.159 0.004 0.000 0.163 72 0.159 0.004 0.000 0.163 -------------------------------------------------- tot 33.49 56.21 3.06 92.77 total amount of memory used by VASP MPI-rank0 563007. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7975. 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): 697.091 User time (sec): 627.020 System time (sec): 70.071 Elapsed time (sec): 699.347 Maximum memory used (kb): 1305148. Average memory used (kb): N/A Minor page faults: 389946 Major page faults: 0 Voluntary context switches: 13014