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 08:11:09 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 0.221 0.526 0.335- 31 1.10 32 1.10 8 1.85 7 1.88 2 0.273 0.395 0.287- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.143 0.455 0.236- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.651 0.643 0.478- 53 1.11 52 1.11 12 1.86 13 1.88 5 0.560 0.583 0.515- 57 1.13 56 1.14 55 1.15 12 1.83 6 0.590 0.777 0.477- 59 1.10 60 1.10 58 1.11 13 1.89 7 0.274 0.489 0.293- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.174 0.535 0.254- 20 1.66 19 1.67 1 1.85 3 1.87 9 0.364 0.538 0.368- 42 1.48 43 1.51 18 1.65 25 1.75 10 0.446 0.469 0.346- 45 1.51 44 1.55 25 1.72 27 1.89 11 0.379 0.419 0.495- 47 1.51 46 1.51 26 1.74 25 1.76 12 0.609 0.580 0.443- 22 1.65 21 1.67 5 1.83 4 1.86 13 0.639 0.729 0.431- 24 1.67 23 1.68 4 1.88 6 1.89 14 0.631 0.422 0.427- 64 1.49 63 1.51 22 1.65 28 1.74 15 0.566 0.322 0.356- 65 1.50 66 1.50 30 1.72 28 1.76 16 0.561 0.367 0.551- 67 1.49 68 1.50 29 1.72 28 1.76 17 0.287 0.520 0.194- 33 0.99 7 1.65 18 0.312 0.512 0.365- 9 1.65 7 1.65 19 0.198 0.562 0.161- 40 0.98 8 1.67 20 0.139 0.595 0.283- 41 0.98 8 1.66 21 0.593 0.588 0.336- 54 1.00 12 1.67 22 0.626 0.502 0.454- 14 1.65 12 1.65 23 0.633 0.716 0.321- 61 0.97 13 1.68 24 0.686 0.773 0.446- 62 0.96 13 1.67 25 0.397 0.470 0.405- 10 1.72 9 1.75 11 1.76 26 0.351 0.458 0.581- 48 1.01 49 1.02 11 1.74 27 0.449 0.562 0.322- 50 1.10 51 1.15 10 1.89 28 0.585 0.372 0.444- 14 1.74 16 1.76 15 1.76 29 0.597 0.387 0.637- 69 1.02 70 1.03 16 1.72 30 0.600 0.259 0.317- 71 1.01 72 1.01 15 1.72 31 0.209 0.498 0.393- 1 1.10 32 0.229 0.577 0.359- 1 1.10 33 0.262 0.542 0.164- 17 0.99 34 0.267 0.372 0.353- 2 1.10 35 0.304 0.376 0.260- 2 1.10 36 0.246 0.379 0.242- 2 1.10 37 0.116 0.461 0.186- 3 1.10 38 0.127 0.437 0.299- 3 1.10 39 0.165 0.415 0.213- 3 1.10 40 0.179 0.584 0.117- 19 0.98 41 0.110 0.582 0.309- 20 0.98 42 0.380 0.557 0.278- 9 1.48 43 0.366 0.597 0.431- 9 1.51 44 0.479 0.436 0.411- 10 1.55 45 0.452 0.434 0.257- 10 1.51 46 0.347 0.368 0.456- 11 1.51 47 0.420 0.386 0.533- 11 1.51 48 0.320 0.475 0.569- 26 1.01 49 0.367 0.489 0.624- 26 1.02 50 0.485 0.561 0.314- 27 1.10 51 0.435 0.586 0.386- 27 1.15 52 0.640 0.643 0.549- 4 1.11 53 0.687 0.630 0.469- 4 1.11 54 0.606 0.624 0.301- 21 1.00 55 0.564 0.590 0.590- 5 1.15 56 0.553 0.529 0.493- 5 1.14 57 0.537 0.621 0.486- 5 1.13 58 0.589 0.827 0.448- 6 1.11 59 0.592 0.783 0.550- 6 1.10 60 0.557 0.753 0.462- 6 1.10 61 0.640 0.753 0.282- 23 0.97 62 0.685 0.805 0.493- 24 0.96 63 0.642 0.418 0.329- 14 1.51 64 0.671 0.402 0.482- 14 1.49 65 0.524 0.290 0.389- 15 1.50 66 0.557 0.365 0.276- 15 1.50 67 0.524 0.417 0.562- 16 1.49 68 0.543 0.298 0.563- 16 1.50 69 0.602 0.435 0.653- 29 1.02 70 0.624 0.357 0.652- 29 1.03 71 0.624 0.270 0.273- 30 1.01 72 0.609 0.221 0.357- 30 1.01 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.220509530 0.526121710 0.334603970 0.272757590 0.395290620 0.287085580 0.142682130 0.454813460 0.236389670 0.650967110 0.643260920 0.477988230 0.560224560 0.582876400 0.514678100 0.589856140 0.776505050 0.477176590 0.273967220 0.488653720 0.292557630 0.174004840 0.534694160 0.254176990 0.364329560 0.537771910 0.367962310 0.445565250 0.469427300 0.345569440 0.379141140 0.419243470 0.494715830 0.609437410 0.579866090 0.442565180 0.639362110 0.728748860 0.431373390 0.631400840 0.422394980 0.426769450 0.565568390 0.321671460 0.355558220 0.560563820 0.367481350 0.551054800 0.286901170 0.519618740 0.193623860 0.312155390 0.512031110 0.365200110 0.198406070 0.561541030 0.160886610 0.138587090 0.594824630 0.282753230 0.592920270 0.587576860 0.336433060 0.626037630 0.501758210 0.453888280 0.633102880 0.716288910 0.321394240 0.685932110 0.773489470 0.445563150 0.396518100 0.470445130 0.405404430 0.350527600 0.457970900 0.581385900 0.448986660 0.562144640 0.322443580 0.585047960 0.371518010 0.444398800 0.596657190 0.386514680 0.636658300 0.599757780 0.258776380 0.316721840 0.209228100 0.497501800 0.393276570 0.229031650 0.576685720 0.358722930 0.261784760 0.542129730 0.163709030 0.267475940 0.372042350 0.352763340 0.304495100 0.376319700 0.260292580 0.246025120 0.378664160 0.242048390 0.116118190 0.461095690 0.186418190 0.127050280 0.437478930 0.298776520 0.164843950 0.414554500 0.213159960 0.179457270 0.583923180 0.116543670 0.110016140 0.581612130 0.308544200 0.380315250 0.557343030 0.278040320 0.365700850 0.596733480 0.431060310 0.478886850 0.435543260 0.410625040 0.451697060 0.434002760 0.257304860 0.347371380 0.367840630 0.456433580 0.420015400 0.386415330 0.533212870 0.319598930 0.475487650 0.569201390 0.366593930 0.489482000 0.623752710 0.485333490 0.561079150 0.314490760 0.434880000 0.586303850 0.386407910 0.639862240 0.642513300 0.548866420 0.686741800 0.629902600 0.469244900 0.606362120 0.624416620 0.300759430 0.563717270 0.590079280 0.590220820 0.552601210 0.529371680 0.492632020 0.536893000 0.621304380 0.485814970 0.588950780 0.827111270 0.447618460 0.591695920 0.782783690 0.550108540 0.557405460 0.753053520 0.462086750 0.640465760 0.752962530 0.282250290 0.685342450 0.805429550 0.493277630 0.641810140 0.417877260 0.328575960 0.670543120 0.401720450 0.481574970 0.523593790 0.289734040 0.388900550 0.557229180 0.365442650 0.275734160 0.523961320 0.416878560 0.561962370 0.543231060 0.297883660 0.562565930 0.601794540 0.435281820 0.653467180 0.623805460 0.357140500 0.651940020 0.624473200 0.269984120 0.273444100 0.609402790 0.220872220 0.356996620 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) 0.22050953 0.52612171 0.33460397 0.27275759 0.39529062 0.28708558 0.14268213 0.45481346 0.23638967 0.65096711 0.64326092 0.47798823 0.56022456 0.58287640 0.51467810 0.58985614 0.77650505 0.47717659 0.27396722 0.48865372 0.29255763 0.17400484 0.53469416 0.25417699 0.36432956 0.53777191 0.36796231 0.44556525 0.46942730 0.34556944 0.37914114 0.41924347 0.49471583 0.60943741 0.57986609 0.44256518 0.63936211 0.72874886 0.43137339 0.63140084 0.42239498 0.42676945 0.56556839 0.32167146 0.35555822 0.56056382 0.36748135 0.55105480 0.28690117 0.51961874 0.19362386 0.31215539 0.51203111 0.36520011 0.19840607 0.56154103 0.16088661 0.13858709 0.59482463 0.28275323 0.59292027 0.58757686 0.33643306 0.62603763 0.50175821 0.45388828 0.63310288 0.71628891 0.32139424 0.68593211 0.77348947 0.44556315 0.39651810 0.47044513 0.40540443 0.35052760 0.45797090 0.58138590 0.44898666 0.56214464 0.32244358 0.58504796 0.37151801 0.44439880 0.59665719 0.38651468 0.63665830 0.59975778 0.25877638 0.31672184 0.20922810 0.49750180 0.39327657 0.22903165 0.57668572 0.35872293 0.26178476 0.54212973 0.16370903 0.26747594 0.37204235 0.35276334 0.30449510 0.37631970 0.26029258 0.24602512 0.37866416 0.24204839 0.11611819 0.46109569 0.18641819 0.12705028 0.43747893 0.29877652 0.16484395 0.41455450 0.21315996 0.17945727 0.58392318 0.11654367 0.11001614 0.58161213 0.30854420 0.38031525 0.55734303 0.27804032 0.36570085 0.59673348 0.43106031 0.47888685 0.43554326 0.41062504 0.45169706 0.43400276 0.25730486 0.34737138 0.36784063 0.45643358 0.42001540 0.38641533 0.53321287 0.31959893 0.47548765 0.56920139 0.36659393 0.48948200 0.62375271 0.48533349 0.56107915 0.31449076 0.43488000 0.58630385 0.38640791 0.63986224 0.64251330 0.54886642 0.68674180 0.62990260 0.46924490 0.60636212 0.62441662 0.30075943 0.56371727 0.59007928 0.59022082 0.55260121 0.52937168 0.49263202 0.53689300 0.62130438 0.48581497 0.58895078 0.82711127 0.44761846 0.59169592 0.78278369 0.55010854 0.55740546 0.75305352 0.46208675 0.64046576 0.75296253 0.28225029 0.68534245 0.80542955 0.49327763 0.64181014 0.41787726 0.32857596 0.67054312 0.40172045 0.48157497 0.52359379 0.28973404 0.38890055 0.55722918 0.36544265 0.27573416 0.52396132 0.41687856 0.56196237 0.54323106 0.29788366 0.56256593 0.60179454 0.43528182 0.65346718 0.62380546 0.35714050 0.65194002 0.62447320 0.26998412 0.27344410 0.60940279 0.22087222 0.35699662 position of ions in cartesian coordinates (Angst): 6.61528590 10.52243420 5.01905955 8.18272770 7.90581240 4.30628370 4.28046390 9.09626920 3.54584505 19.52901330 12.86521840 7.16982345 16.80673680 11.65752800 7.72017150 17.69568420 15.53010100 7.15764885 8.21901660 9.77307440 4.38836445 5.22014520 10.69388320 3.81265485 10.92988680 10.75543820 5.51943465 13.36695750 9.38854600 5.18354160 11.37423420 8.38486940 7.42073745 18.28312230 11.59732180 6.63847770 19.18086330 14.57497720 6.47060085 18.94202520 8.44789960 6.40154175 16.96705170 6.43342920 5.33337330 16.81691460 7.34962700 8.26582200 8.60703510 10.39237480 2.90435790 9.36466170 10.24062220 5.47800165 5.95218210 11.23082060 2.41329915 4.15761270 11.89649260 4.24129845 17.78760810 11.75153720 5.04649590 18.78112890 10.03516420 6.80832420 18.99308640 14.32577820 4.82091360 20.57796330 15.46978940 6.68344725 11.89554300 9.40890260 6.08106645 10.51582800 9.15941800 8.72078850 13.46959980 11.24289280 4.83665370 17.55143880 7.43036020 6.66598200 17.89971570 7.73029360 9.54987450 17.99273340 5.17552760 4.75082760 6.27684300 9.95003600 5.89914855 6.87094950 11.53371440 5.38084395 7.85354280 10.84259460 2.45563545 8.02427820 7.44084700 5.29145010 9.13485300 7.52639400 3.90438870 7.38075360 7.57328320 3.63072585 3.48354570 9.22191380 2.79627285 3.81150840 8.74957860 4.48164780 4.94531850 8.29109000 3.19739940 5.38371810 11.67846360 1.74815505 3.30048420 11.63224260 4.62816300 11.40945750 11.14686060 4.17060480 10.97102550 11.93466960 6.46590465 14.36660550 8.71086520 6.15937560 13.55091180 8.68005520 3.85957290 10.42114140 7.35681260 6.84650370 12.60046200 7.72830660 7.99819305 9.58796790 9.50975300 8.53802085 10.99781790 9.78964000 9.35629065 14.56000470 11.22158300 4.71736140 13.04640000 11.72607700 5.79611865 19.19586720 12.85026600 8.23299630 20.60225400 12.59805200 7.03867350 18.19086360 12.48833240 4.51139145 16.91151810 11.80158560 8.85331230 16.57803630 10.58743360 7.38948030 16.10679000 12.42608760 7.28722455 17.66852340 16.54222540 6.71427690 17.75087760 15.65567380 8.25162810 16.72216380 15.06107040 6.93130125 19.21397280 15.05925060 4.23375435 20.56027350 16.10859100 7.39916445 19.25430420 8.35754520 4.92863940 20.11629360 8.03440900 7.22362455 15.70781370 5.79468080 5.83350825 16.71687540 7.30885300 4.13601240 15.71883960 8.33757120 8.42943555 16.29693180 5.95767320 8.43848895 18.05383620 8.70563640 9.80200770 18.71416380 7.14281000 9.77910030 18.73419600 5.39968240 4.10166150 18.28208370 4.41744440 5.35494930 -------------------------------------------------------------------------------------------------------- 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 563011. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7979. 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 2388 Maximum index for augmentation-charges 1431 (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) : 0.1437138E+04 (-0.4416636E+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 = 14946.90658322 -Hartree energ DENC = -20480.03785156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.46488815 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03107962 eigenvalues EBANDS = -1099.07639365 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1437.13825797 eV energy without entropy = 1437.10717836 energy(sigma->0) = 1437.12789810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) :-0.1202065E+04 (-0.1127181E+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 = 14946.90658322 -Hartree energ DENC = -20480.03785156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.46488815 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04146650 eigenvalues EBANDS = -2301.15130489 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 235.07373362 eV energy without entropy = 235.03226712 energy(sigma->0) = 235.05991145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.5985225E+03 (-0.5946559E+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 = 14946.90658322 -Hartree energ DENC = -20480.03785156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.46488815 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02043794 eigenvalues EBANDS = -2899.65273879 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.44872885 eV energy without entropy = -363.46916679 energy(sigma->0) = -363.45554150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6632326E+02 (-0.6607198E+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 = 14946.90658322 -Hartree energ DENC = -20480.03785156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.46488815 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01161846 eigenvalues EBANDS = -2965.96717964 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -429.77198917 eV energy without entropy = -429.78360763 energy(sigma->0) = -429.77586199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1461079E+01 (-0.1458053E+01) number of electron 184.0000059 magnetization augmentation part 8.2143721 magnetization Broyden mixing: rms(total) = 0.42099E+01 rms(broyden)= 0.42075E+01 rms(prec ) = 0.43691E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14946.90658322 -Hartree energ DENC = -20480.03785156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.46488815 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01161871 eigenvalues EBANDS = -2967.42825874 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.23306802 eV energy without entropy = -431.24468673 energy(sigma->0) = -431.23694092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4475340E+02 (-0.1482548E+02) number of electron 184.0000056 magnetization augmentation part 6.3040436 magnetization Broyden mixing: rms(total) = 0.20566E+01 rms(broyden)= 0.20558E+01 rms(prec ) = 0.20942E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1378 1.1378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14946.90658322 -Hartree energ DENC = -20903.56920986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.37197956 PAW double counting = 10028.47889312 -9882.87533648 entropy T*S EENTRO = 0.04832345 eigenvalues EBANDS = -2519.08260412 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.47966550 eV energy without entropy = -386.52798895 energy(sigma->0) = -386.49577332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3257902E+01 (-0.1323219E+01) number of electron 184.0000056 magnetization augmentation part 6.0299778 magnetization Broyden mixing: rms(total) = 0.10325E+01 rms(broyden)= 0.10323E+01 rms(prec ) = 0.10581E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2734 1.2734 1.2734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14946.90658322 -Hartree energ DENC = -21038.90173593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.11023238 PAW double counting = 14737.40348448 -14592.43369528 entropy T*S EENTRO = 0.03579830 eigenvalues EBANDS = -2387.58413643 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22176366 eV energy without entropy = -383.25756196 energy(sigma->0) = -383.23369642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1448157E+01 (-0.2071060E+00) number of electron 184.0000057 magnetization augmentation part 6.1201159 magnetization Broyden mixing: rms(total) = 0.44119E+00 rms(broyden)= 0.44113E+00 rms(prec ) = 0.46022E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4553 2.2451 1.0604 1.0604 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14946.90658322 -Hartree energ DENC = -21112.59808354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.00033318 PAW double counting = 16866.31580373 -16721.53968459 entropy T*S EENTRO = 0.05159056 eigenvalues EBANDS = -2316.15185445 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.77360629 eV energy without entropy = -381.82519685 energy(sigma->0) = -381.79080315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.5552583E+00 (-0.1176498E+00) number of electron 184.0000056 magnetization augmentation part 6.0958850 magnetization Broyden mixing: rms(total) = 0.12286E+00 rms(broyden)= 0.12272E+00 rms(prec ) = 0.14224E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3219 2.3000 1.0696 0.9591 0.9591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14946.90658322 -Hartree energ DENC = -21194.64685283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.06150504 PAW double counting = 18518.98654558 -18374.48813280 entropy T*S EENTRO = 0.03967738 eigenvalues EBANDS = -2237.31937917 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.21834799 eV energy without entropy = -381.25802537 energy(sigma->0) = -381.23157378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.6342198E-01 (-0.2343947E-01) number of electron 184.0000056 magnetization augmentation part 6.0851603 magnetization Broyden mixing: rms(total) = 0.88980E-01 rms(broyden)= 0.88864E-01 rms(prec ) = 0.10498E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2122 2.2861 1.1996 0.8917 0.8917 0.7918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14946.90658322 -Hartree energ DENC = -21214.49546102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.62348952 PAW double counting = 18624.10486271 -18479.58213677 entropy T*S EENTRO = 0.04267869 eigenvalues EBANDS = -2217.99664795 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.15492600 eV energy without entropy = -381.19760469 energy(sigma->0) = -381.16915223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2967602E-01 (-0.5380182E-02) number of electron 184.0000056 magnetization augmentation part 6.0850243 magnetization Broyden mixing: rms(total) = 0.66368E-01 rms(broyden)= 0.66329E-01 rms(prec ) = 0.82137E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2274 2.1442 1.6017 1.0414 1.0414 0.7680 0.7680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14946.90658322 -Hartree energ DENC = -21224.99778757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.81310150 PAW double counting = 18624.82641394 -18480.26666799 entropy T*S EENTRO = 0.05432098 eigenvalues EBANDS = -2207.70291966 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.12524998 eV energy without entropy = -381.17957096 energy(sigma->0) = -381.14335697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.8922847E-02 (-0.2002426E-01) number of electron 184.0000056 magnetization augmentation part 6.0798446 magnetization Broyden mixing: rms(total) = 0.87568E-01 rms(broyden)= 0.87398E-01 rms(prec ) = 0.10266E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1448 2.1689 1.7524 1.0951 1.0951 0.8272 0.6401 0.4345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14946.90658322 -Hartree energ DENC = -21241.24376955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.06454077 PAW double counting = 18593.54015916 -18448.92847223 entropy T*S EENTRO = 0.04870404 eigenvalues EBANDS = -2191.74577815 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.11632713 eV energy without entropy = -381.16503118 energy(sigma->0) = -381.13256181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.2383276E-01 (-0.1756000E-02) number of electron 184.0000056 magnetization augmentation part 6.0821566 magnetization Broyden mixing: rms(total) = 0.42745E-01 rms(broyden)= 0.42653E-01 rms(prec ) = 0.54792E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1850 2.2666 2.2666 1.0599 1.0599 0.9033 0.9033 0.5102 0.5102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14946.90658322 -Hartree energ DENC = -21250.36017536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.23588440 PAW double counting = 18604.31928394 -18459.68916580 entropy T*S EENTRO = 0.05491886 eigenvalues EBANDS = -2182.80152923 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.09249437 eV energy without entropy = -381.14741323 energy(sigma->0) = -381.11080066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.5025711E-02 (-0.2329570E-02) number of electron 184.0000056 magnetization augmentation part 6.0767371 magnetization Broyden mixing: rms(total) = 0.34704E-01 rms(broyden)= 0.34615E-01 rms(prec ) = 0.45120E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1946 2.5391 2.5391 1.0502 1.0502 0.9032 0.9032 0.6826 0.6826 0.4012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14946.90658322 -Hartree energ DENC = -21263.40327986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.44043744 PAW double counting = 18593.59832325 -18448.94260426 entropy T*S EENTRO = 0.05203710 eigenvalues EBANDS = -2169.98067114 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.08746866 eV energy without entropy = -381.13950575 energy(sigma->0) = -381.10481436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1813652E-02 (-0.1313293E-02) number of electron 184.0000056 magnetization augmentation part 6.0772089 magnetization Broyden mixing: rms(total) = 0.29350E-01 rms(broyden)= 0.29260E-01 rms(prec ) = 0.36907E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2001 2.9378 2.5739 1.0985 1.0985 0.9381 0.9381 0.9004 0.5602 0.5602 0.3955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14946.90658322 -Hartree energ DENC = -21275.36477188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.60265435 PAW double counting = 18584.09549783 -18439.41687437 entropy T*S EENTRO = 0.05201110 eigenvalues EBANDS = -2158.20246085 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.08565501 eV energy without entropy = -381.13766611 energy(sigma->0) = -381.10299204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2911380E-02 (-0.9818700E-03) number of electron 184.0000056 magnetization augmentation part 6.0795644 magnetization Broyden mixing: rms(total) = 0.23727E-01 rms(broyden)= 0.23603E-01 rms(prec ) = 0.29575E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1883 3.1593 2.5253 0.9265 0.9265 1.1232 1.1232 0.9981 0.7703 0.5489 0.5489 0.4215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14946.90658322 -Hartree energ DENC = -21283.41877686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.68798594 PAW double counting = 18570.43928616 -18425.74678481 entropy T*S EENTRO = 0.05570415 eigenvalues EBANDS = -2150.25426978 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.08856639 eV energy without entropy = -381.14427053 energy(sigma->0) = -381.10713444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7435684E-02 (-0.3958443E-03) number of electron 184.0000056 magnetization augmentation part 6.0771008 magnetization Broyden mixing: rms(total) = 0.17167E-01 rms(broyden)= 0.17115E-01 rms(prec ) = 0.21631E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2304 3.6203 2.5072 1.3909 0.8669 0.8669 1.1668 1.1668 0.9828 0.5842 0.5842 0.5913 0.4359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14946.90658322 -Hartree energ DENC = -21290.40072477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.75136371 PAW double counting = 18561.27895574 -18416.58519620 entropy T*S EENTRO = 0.05262074 eigenvalues EBANDS = -2143.34131011 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.09600207 eV energy without entropy = -381.14862281 energy(sigma->0) = -381.11354232 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.9649396E-02 (-0.4257696E-03) number of electron 184.0000056 magnetization augmentation part 6.0766755 magnetization Broyden mixing: rms(total) = 0.14673E-01 rms(broyden)= 0.14615E-01 rms(prec ) = 0.17158E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3113 4.5561 2.4717 2.0897 0.8796 0.8796 1.0908 1.0908 1.0498 0.8322 0.5610 0.5610 0.5414 0.4430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14946.90658322 -Hartree energ DENC = -21298.82012646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.81411802 PAW double counting = 18549.71084989 -18405.01380368 entropy T*S EENTRO = 0.05259321 eigenvalues EBANDS = -2134.99757126 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.10565147 eV energy without entropy = -381.15824468 energy(sigma->0) = -381.12318254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6802115E-02 (-0.2487355E-03) number of electron 184.0000056 magnetization augmentation part 6.0767760 magnetization Broyden mixing: rms(total) = 0.83460E-02 rms(broyden)= 0.83145E-02 rms(prec ) = 0.99208E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4060 5.6054 2.5162 2.5162 0.8166 0.8166 1.1020 1.1020 1.0696 1.0696 0.9294 0.5649 0.5649 0.5708 0.4398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14946.90658322 -Hartree energ DENC = -21304.27228012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.84503770 PAW double counting = 18545.36409074 -18400.66457337 entropy T*S EENTRO = 0.05295060 eigenvalues EBANDS = -2129.58596795 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.11245358 eV energy without entropy = -381.16540418 energy(sigma->0) = -381.13010378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.8502493E-02 (-0.1102240E-03) number of electron 184.0000056 magnetization augmentation part 6.0765079 magnetization Broyden mixing: rms(total) = 0.74565E-02 rms(broyden)= 0.74261E-02 rms(prec ) = 0.84644E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4183 6.0293 2.6466 2.5098 1.2622 1.2622 1.1770 0.8430 0.8430 0.8592 0.8592 0.5703 0.5703 0.7025 0.7025 0.4373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14946.90658322 -Hartree energ DENC = -21307.19959720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.84633844 PAW double counting = 18546.01958967 -18401.32015474 entropy T*S EENTRO = 0.05229516 eigenvalues EBANDS = -2126.66771623 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.12095608 eV energy without entropy = -381.17325123 energy(sigma->0) = -381.13838779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4854260E-02 (-0.2817842E-04) number of electron 184.0000056 magnetization augmentation part 6.0769000 magnetization Broyden mixing: rms(total) = 0.33933E-02 rms(broyden)= 0.33880E-02 rms(prec ) = 0.40651E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4736 6.4033 2.8387 2.5978 1.8526 1.4162 1.0245 1.0245 0.8909 0.8909 0.7879 0.7879 0.8714 0.5701 0.5701 0.6126 0.4380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14946.90658322 -Hartree energ DENC = -21307.93944995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.83824142 PAW double counting = 18549.30921844 -18404.60904248 entropy T*S EENTRO = 0.05251989 eigenvalues EBANDS = -2125.92558648 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.12581034 eV energy without entropy = -381.17833023 energy(sigma->0) = -381.14331697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5557639E-02 (-0.3503314E-04) number of electron 184.0000056 magnetization augmentation part 6.0767800 magnetization Broyden mixing: rms(total) = 0.27157E-02 rms(broyden)= 0.27142E-02 rms(prec ) = 0.31355E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5163 6.9747 3.4300 2.2919 2.2919 1.1860 1.1860 1.0756 1.0756 0.8230 0.8230 0.8063 0.8063 0.8054 0.5695 0.5695 0.6251 0.4378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14946.90658322 -Hartree energ DENC = -21308.68118720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.83145081 PAW double counting = 18555.56327935 -18410.86285655 entropy T*S EENTRO = 0.05253621 eigenvalues EBANDS = -2125.18287940 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.13136797 eV energy without entropy = -381.18390418 energy(sigma->0) = -381.14888004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1999055E-02 (-0.8847421E-05) number of electron 184.0000056 magnetization augmentation part 6.0767038 magnetization Broyden mixing: rms(total) = 0.13101E-02 rms(broyden)= 0.13036E-02 rms(prec ) = 0.16074E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5614 7.4225 3.7644 2.3583 2.3583 1.3670 1.3670 1.0828 1.0828 0.8237 0.8237 0.8919 0.8919 0.8336 0.8336 0.5698 0.5698 0.6260 0.4378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14946.90658322 -Hartree energ DENC = -21309.00829110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.82767895 PAW double counting = 18556.21625012 -18411.51565526 entropy T*S EENTRO = 0.05259600 eigenvalues EBANDS = -2124.85423455 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.13336703 eV energy without entropy = -381.18596303 energy(sigma->0) = -381.15089903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1630470E-02 (-0.6882293E-05) number of electron 184.0000056 magnetization augmentation part 6.0766326 magnetization Broyden mixing: rms(total) = 0.95731E-03 rms(broyden)= 0.95654E-03 rms(prec ) = 0.11574E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5943 7.7518 4.1673 2.4443 2.4443 1.5106 1.5106 1.0526 1.0526 1.0474 1.0474 0.8206 0.8206 0.8648 0.7761 0.7761 0.5698 0.5698 0.6270 0.4378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14946.90658322 -Hartree energ DENC = -21309.17380003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.82465846 PAW double counting = 18556.10337928 -18411.40269347 entropy T*S EENTRO = 0.05251889 eigenvalues EBANDS = -2124.68734945 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.13499750 eV energy without entropy = -381.18751639 energy(sigma->0) = -381.15250380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.7700332E-03 (-0.2903763E-05) number of electron 184.0000056 magnetization augmentation part 6.0766787 magnetization Broyden mixing: rms(total) = 0.11383E-02 rms(broyden)= 0.11350E-02 rms(prec ) = 0.12798E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6352 8.1427 4.6931 2.5265 2.5265 1.5859 1.5859 1.0541 1.0541 1.0598 1.0598 0.8210 0.8210 0.9455 0.9455 0.8381 0.8381 0.5697 0.5697 0.6302 0.4378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14946.90658322 -Hartree energ DENC = -21309.26459789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.82416115 PAW double counting = 18556.02039639 -18411.31976205 entropy T*S EENTRO = 0.05259559 eigenvalues EBANDS = -2124.59684954 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.13576753 eV energy without entropy = -381.18836312 energy(sigma->0) = -381.15329940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4663009E-03 (-0.1753039E-05) number of electron 184.0000056 magnetization augmentation part 6.0766288 magnetization Broyden mixing: rms(total) = 0.40928E-03 rms(broyden)= 0.40615E-03 rms(prec ) = 0.48419E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6611 8.3167 5.1603 2.7177 2.5797 1.6135 1.6135 1.5256 1.1287 1.1287 0.9924 0.9924 0.8208 0.8208 0.8489 0.8489 0.5697 0.5697 0.7843 0.7843 0.6295 0.4378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14946.90658322 -Hartree energ DENC = -21309.30849932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.82373863 PAW double counting = 18555.94535456 -18411.24476129 entropy T*S EENTRO = 0.05254719 eigenvalues EBANDS = -2124.55290242 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.13623383 eV energy without entropy = -381.18878102 energy(sigma->0) = -381.15374956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2279062E-03 (-0.8723718E-06) number of electron 184.0000056 magnetization augmentation part 6.0766608 magnetization Broyden mixing: rms(total) = 0.36803E-03 rms(broyden)= 0.36774E-03 rms(prec ) = 0.41662E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6694 8.4202 5.4721 2.9261 2.4881 2.0379 1.4721 1.4721 1.0467 1.0467 1.1068 1.1068 0.8203 0.8203 0.8803 0.8803 0.8460 0.8460 0.8311 0.4378 0.6306 0.5697 0.5697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14946.90658322 -Hartree energ DENC = -21309.32532549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.82352073 PAW double counting = 18555.44681672 -18410.74621398 entropy T*S EENTRO = 0.05257179 eigenvalues EBANDS = -2124.53612033 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.13646174 eV energy without entropy = -381.18903353 energy(sigma->0) = -381.15398567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8371614E-04 (-0.2758376E-06) number of electron 184.0000056 magnetization augmentation part 6.0766585 magnetization Broyden mixing: rms(total) = 0.24175E-03 rms(broyden)= 0.24166E-03 rms(prec ) = 0.27894E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6991 8.5255 5.6843 3.2971 2.5629 2.1755 1.6157 1.6157 0.8203 0.8203 1.1246 1.1246 1.0459 1.0459 0.5697 0.5697 0.4378 1.0758 0.8760 0.8760 0.9332 0.8264 0.8264 0.6300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14946.90658322 -Hartree energ DENC = -21309.33493516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.82357003 PAW double counting = 18555.31515385 -18410.61461385 entropy T*S EENTRO = 0.05256782 eigenvalues EBANDS = -2124.52657697 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.13654546 eV energy without entropy = -381.18911328 energy(sigma->0) = -381.15406806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.7577199E-04 (-0.3272248E-06) number of electron 184.0000056 magnetization augmentation part 6.0766458 magnetization Broyden mixing: rms(total) = 0.18339E-03 rms(broyden)= 0.18271E-03 rms(prec ) = 0.20437E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7027 8.5417 5.9833 3.5234 2.6447 2.2974 1.6624 1.6624 1.2828 1.0926 1.0926 0.8201 0.8201 0.5697 0.5697 0.4378 1.0226 1.0226 0.8430 0.8430 0.9270 0.9270 0.6302 0.8242 0.8242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14946.90658322 -Hartree energ DENC = -21309.35414750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.82370988 PAW double counting = 18555.12582261 -18410.42530449 entropy T*S EENTRO = 0.05256826 eigenvalues EBANDS = -2124.50755880 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.13662123 eV energy without entropy = -381.18918949 energy(sigma->0) = -381.15414398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2405541E-04 (-0.1170327E-06) number of electron 184.0000056 magnetization augmentation part 6.0766385 magnetization Broyden mixing: rms(total) = 0.14223E-03 rms(broyden)= 0.14211E-03 rms(prec ) = 0.15569E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7147 8.5934 6.1734 3.6935 2.5278 2.5278 1.4068 1.4068 1.5617 1.5617 1.4405 0.8203 0.8203 0.5697 0.5697 0.4378 1.0370 1.0370 0.8758 0.8758 0.9467 0.9467 0.6305 0.8153 0.7964 0.7964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14946.90658322 -Hartree energ DENC = -21309.35944221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.82367656 PAW double counting = 18555.14790635 -18410.44740743 entropy T*S EENTRO = 0.05256124 eigenvalues EBANDS = -2124.50222861 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.13664528 eV energy without entropy = -381.18920653 energy(sigma->0) = -381.15416570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1773549E-04 (-0.9750651E-07) number of electron 184.0000056 magnetization augmentation part 6.0766467 magnetization Broyden mixing: rms(total) = 0.14241E-03 rms(broyden)= 0.14226E-03 rms(prec ) = 0.15583E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7262 8.6864 6.3486 3.9292 2.5870 2.5870 1.8333 1.8333 1.1420 1.1420 1.2659 1.2659 0.8202 0.8202 0.5697 0.5697 0.4378 1.0412 1.0412 0.9467 0.9467 1.0433 0.8401 0.8401 0.6303 0.8569 0.8569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14946.90658322 -Hartree energ DENC = -21309.36587205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.82372139 PAW double counting = 18555.25230834 -18410.55181413 entropy T*S EENTRO = 0.05255687 eigenvalues EBANDS = -2124.49585225 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.13666302 eV energy without entropy = -381.18921989 energy(sigma->0) = -381.15418198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1083535E-04 (-0.4501094E-07) number of electron 184.0000056 magnetization augmentation part 6.0766473 magnetization Broyden mixing: rms(total) = 0.62610E-04 rms(broyden)= 0.62246E-04 rms(prec ) = 0.69274E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7515 8.7758 6.6345 4.3283 2.8370 2.6849 2.1805 1.5844 1.5844 1.2276 1.2276 1.1490 1.1490 0.8201 0.8201 0.5697 0.5697 0.4378 1.0023 1.0023 0.9402 0.9402 0.8685 0.8685 0.6303 0.8377 0.8097 0.8097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14946.90658322 -Hartree energ DENC = -21309.37131688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.82378364 PAW double counting = 18555.31082483 -18410.61035065 entropy T*S EENTRO = 0.05256151 eigenvalues EBANDS = -2124.49046512 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.13667385 eV energy without entropy = -381.18923536 energy(sigma->0) = -381.15419436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.6881939E-05 (-0.3809375E-07) number of electron 184.0000056 magnetization augmentation part 6.0766473 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14946.90658322 -Hartree energ DENC = -21309.37296979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.82377077 PAW double counting = 18555.33917382 -18410.63869444 entropy T*S EENTRO = 0.05256035 eigenvalues EBANDS = -2124.48881026 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.13668074 eV energy without entropy = -381.18924108 energy(sigma->0) = -381.15420085 -------------------------------------------------------------------------------------------------------- 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 -57.4796 2 -57.3990 3 -57.9196 4 -57.7319 5 -57.6544 6 -58.1073 7 -92.9875 8 -93.4172 9 -93.0699 10 -93.1666 11 -92.8998 12 -93.1156 13 -93.6891 14 -93.1321 15 -92.8639 16 -92.8181 17 -79.3403 18 -79.6209 19 -80.4158 20 -80.1956 21 -79.4879 22 -79.7095 23 -80.4687 24 -80.2590 25 -71.9351 26 -72.3327 27 -72.4421 28 -71.9793 29 -72.2341 30 -72.3046 31 -41.6450 32 -41.5426 33 -43.3342 34 -41.1784 35 -41.1514 36 -41.2591 37 -41.7202 38 -41.7522 39 -41.6869 40 -44.5969 41 -44.5595 42 -39.7618 43 -39.9998 44 -39.7078 45 -40.1070 46 -39.5494 47 -39.8224 48 -43.0781 49 -43.0173 50 -42.3294 51 -42.2561 52 -41.8459 53 -41.6513 54 -43.4041 55 -41.2385 56 -41.3229 57 -41.2230 58 -41.8277 59 -41.8437 60 -41.7618 61 -44.8591 62 -44.8290 63 -39.7979 64 -39.7517 65 -39.8426 66 -39.7614 67 -39.7797 68 -39.8155 69 -42.9457 70 -42.8438 71 -43.0857 72 -43.0982 E-fermi : -5.2123 XC(G=0): -1.0290 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0441 2.00000 2 -24.9479 2.00000 3 -24.5365 2.00000 4 -24.3798 2.00000 5 -24.0416 2.00000 6 -24.0122 2.00000 7 -23.4916 2.00000 8 -23.4819 2.00000 9 -20.5424 2.00000 10 -20.5332 2.00000 11 -20.3281 2.00000 12 -20.1597 2.00000 13 -19.5381 2.00000 14 -19.2085 2.00000 15 -17.3111 2.00000 16 -17.1788 2.00000 17 -16.8594 2.00000 18 -16.6537 2.00000 19 -16.2705 2.00000 20 -16.2380 2.00000 21 -13.6512 2.00000 22 -13.5465 2.00000 23 -13.3593 2.00000 24 -13.2186 2.00000 25 -12.7830 2.00000 26 -12.7670 2.00000 27 -12.5052 2.00000 28 -12.4507 2.00000 29 -12.2564 2.00000 30 -12.1246 2.00000 31 -11.7008 2.00000 32 -11.4565 2.00000 33 -11.4434 2.00000 34 -11.3812 2.00000 35 -11.3624 2.00000 36 -11.2160 2.00000 37 -10.4952 2.00000 38 -10.3943 2.00000 39 -10.2501 2.00000 40 -10.1036 2.00000 41 -10.0968 2.00000 42 -9.8916 2.00000 43 -9.8745 2.00000 44 -9.7935 2.00000 45 -9.7421 2.00000 46 -9.5935 2.00000 47 -9.5555 2.00000 48 -9.5225 2.00000 49 -9.3933 2.00000 50 -9.3594 2.00000 51 -9.1714 2.00000 52 -9.1413 2.00000 53 -9.0948 2.00000 54 -8.9668 2.00000 55 -8.9322 2.00000 56 -8.9232 2.00000 57 -8.7276 2.00000 58 -8.6944 2.00000 59 -8.6054 2.00000 60 -8.5716 2.00000 61 -8.4119 2.00000 62 -8.1852 2.00000 63 -8.1471 2.00000 64 -8.1262 2.00000 65 -8.0436 2.00000 66 -7.9351 2.00000 67 -7.9116 2.00000 68 -7.7709 2.00000 69 -7.7652 2.00000 70 -7.7363 2.00000 71 -7.6188 2.00000 72 -7.4428 2.00000 73 -7.3418 2.00000 74 -7.3083 2.00000 75 -7.1700 2.00000 76 -7.1582 2.00000 77 -7.0120 2.00000 78 -6.9844 2.00000 79 -6.8987 2.00000 80 -6.8382 2.00000 81 -6.7153 2.00000 82 -6.6848 2.00000 83 -6.5061 2.00000 84 -6.4511 2.00000 85 -6.0915 2.00000 86 -5.9168 2.00001 87 -5.9046 2.00001 88 -5.7004 2.00301 89 -5.4555 2.07089 90 -5.4040 2.04053 91 -5.3880 2.01512 92 -5.3393 1.87043 93 -0.8533 -0.00000 94 -0.7608 -0.00000 95 -0.5533 -0.00000 96 -0.3742 -0.00000 97 -0.3198 -0.00000 98 -0.1594 -0.00000 99 -0.0912 -0.00000 100 -0.0530 -0.00000 101 0.0443 -0.00000 102 0.1441 0.00000 103 0.2386 0.00000 104 0.2504 0.00000 105 0.3522 0.00000 106 0.3705 0.00000 107 0.4583 0.00000 108 0.4977 0.00000 109 0.5021 0.00000 110 0.5443 0.00000 111 0.5735 0.00000 112 0.6458 0.00000 113 0.6908 0.00000 114 0.7022 0.00000 115 0.7331 0.00000 116 0.7830 0.00000 117 0.7837 0.00000 118 0.8180 0.00000 119 0.8291 0.00000 120 0.8692 0.00000 121 0.8886 0.00000 122 0.9082 0.00000 123 0.9695 0.00000 124 0.9882 0.00000 125 1.0202 0.00000 126 1.0350 0.00000 127 1.0780 0.00000 128 1.0932 0.00000 129 1.1139 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 10.174 13.529 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.529 17.989 0.002 0.004 -0.001 -0.005 -0.013 0.004 0.001 0.002 -4.310 0.001 -0.003 8.434 -0.003 0.005 0.003 0.004 0.001 -4.308 0.001 -0.003 8.430 -0.002 -0.001 -0.001 -0.003 0.001 -4.304 0.005 -0.002 8.422 -0.004 -0.005 8.434 -0.003 0.005 -18.639 0.005 -0.010 -0.010 -0.013 -0.003 8.430 -0.002 0.005 -18.630 0.003 0.003 0.004 0.005 -0.002 8.422 -0.010 0.003 -18.615 total augmentation occupancy for first ion, spin component: 1 7.309 -3.106 0.095 0.194 -0.030 0.014 0.030 -0.005 -3.106 1.347 -0.071 -0.154 0.031 -0.008 -0.017 0.003 0.095 -0.071 1.592 -0.002 -0.006 0.138 -0.003 0.006 0.194 -0.154 -0.002 1.591 0.007 -0.003 0.132 -0.001 -0.030 0.031 -0.006 0.007 1.616 0.006 -0.001 0.125 0.014 -0.008 0.138 -0.003 0.006 0.012 -0.000 0.001 0.030 -0.017 -0.003 0.132 -0.001 -0.000 0.011 -0.000 -0.005 0.003 0.006 -0.001 0.125 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 4610.15081 4479.83841 5856.90485 570.62716 -519.35677 1148.74803 Hartree 6579.77796 6617.45087 8112.14074 535.77022 -450.47627 1142.79392 E(xc) -721.85995 -722.44555 -722.40224 0.02610 -0.33713 -0.20862 Local -13170.62872-13091.93564-15945.24825 -1110.78888 949.64269 -2296.92473 n-local -62.02788 -60.53724 -59.27374 -2.39199 1.76459 -2.56515 augment 10.50748 10.36201 9.55938 -0.06046 1.30278 0.05835 Kinetic 2733.35575 2735.93105 2715.50513 11.39045 16.15358 9.46292 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -7.9618068 -18.5733371 -20.0513858 4.5725948 -1.3065235 1.3647331 in kB -1.4173585 -3.3064200 -3.5695418 0.8140120 -0.2325869 0.2429494 external PRESSURE = -2.7644401 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 ----------------------------------------------------------------------------------------------- 0.107E+03 -.314E+02 -.107E+03 -.106E+03 0.301E+02 0.103E+03 -.104E+01 0.124E+01 0.324E+01 -.261E-05 -.346E-04 0.110E-04 0.637E+02 0.186E+03 0.259E+02 -.633E+02 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-.270E+02 -.562E+02 -.576E+02 0.281E+02 0.629E+02 0.595E+02 -.101E+01 -.684E+01 -.183E+01 0.166E-04 0.132E-04 -.166E-04 -.760E+02 0.574E+02 -.464E+02 0.810E+02 -.610E+02 0.479E+02 -.540E+01 0.398E+01 -.161E+01 0.216E-04 -.315E-05 -.275E-04 -.720E+02 0.115E+02 0.650E+02 0.775E+02 -.984E+01 -.700E+02 -.532E+01 -.159E+01 0.480E+01 -.594E-04 0.124E-04 0.727E-04 -.362E+02 0.844E+02 -.321E+02 0.383E+02 -.902E+02 0.365E+02 -.203E+01 0.554E+01 -.431E+01 -.308E-04 0.966E-04 -.321E-04 ----------------------------------------------------------------------------------------------- 0.288E+02 -.515E+02 -.377E+02 0.711E-13 0.455E-12 -.306E-12 -.288E+02 0.515E+02 0.377E+02 0.903E-03 -.162E-02 0.457E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.61529 10.52243 5.01906 -0.040009 -0.046810 -0.028192 8.18273 7.90581 4.30628 0.009480 0.037948 0.018276 4.28046 9.09627 3.54585 -0.047644 -0.022217 -0.007003 19.52901 12.86522 7.16982 -0.365644 0.059201 0.082468 16.80674 11.65753 7.72017 -0.603223 0.009601 0.198719 17.69568 15.53010 7.15765 0.108785 -0.084325 -0.029592 8.21902 9.77307 4.38836 -0.055707 -0.008888 0.059964 5.22015 10.69388 3.81265 -0.038189 -0.160996 0.140433 10.92989 10.75544 5.51943 -0.922913 -0.407938 -0.017870 13.36696 9.38855 5.18354 0.449885 1.151958 0.745934 11.37423 8.38487 7.42074 -0.209887 -0.284154 -0.234134 18.28312 11.59732 6.63848 0.399575 -0.215373 -0.940035 19.18086 14.57498 6.47060 0.251922 -0.139252 0.054221 18.94203 8.44790 6.40154 0.236974 0.175047 -0.191717 16.96705 6.43343 5.33337 -0.174994 0.263136 -0.088175 16.81691 7.34963 8.26582 0.159300 -0.123655 0.085409 8.60704 10.39237 2.90436 -0.226734 0.123189 -0.110644 9.36466 10.24062 5.47800 -0.004793 0.115654 0.152366 5.95218 11.23082 2.41330 -0.273152 0.338776 -0.597230 4.15761 11.89649 4.24130 -0.506259 0.039063 0.179731 17.78761 11.75154 5.04650 0.344476 0.505204 -0.146527 18.78113 10.03516 6.80832 0.218190 -0.140431 0.046117 18.99309 14.32578 4.82091 0.084709 -0.109162 0.291587 20.57796 15.46979 6.68345 -0.220033 -0.190825 -0.481117 11.89554 9.40890 6.08107 -0.458079 -0.043981 0.062900 10.51583 9.15942 8.72079 0.549206 -0.195225 -0.317238 13.46960 11.24289 4.83665 1.733389 -1.630545 2.025042 17.55144 7.43036 6.66598 0.044519 0.130295 -0.000920 17.89972 7.73029 9.54987 0.376608 -0.268648 0.127692 17.99273 5.17553 4.75083 -0.171602 0.089711 0.057236 6.27684 9.95004 5.89915 -0.018017 -0.001203 0.005805 6.87095 11.53371 5.38084 -0.005624 0.002595 -0.011817 7.85354 10.84259 2.45564 0.189740 -0.129089 0.112523 8.02428 7.44085 5.29145 -0.004194 0.034166 -0.019955 9.13485 7.52639 3.90439 -0.012442 0.006681 -0.001828 7.38075 7.57328 3.63073 -0.010391 -0.056932 -0.016753 3.48355 9.22191 2.79627 0.001911 -0.019863 -0.002726 3.81151 8.74958 4.48165 0.008323 0.013295 -0.025185 4.94532 8.29109 3.19740 -0.002034 0.024614 -0.006677 5.38372 11.67846 1.74816 0.342693 -0.269711 0.403771 3.30048 11.63224 4.62816 0.333135 0.105328 -0.152793 11.40946 11.14686 4.17060 -0.516775 0.021158 -0.022428 10.97103 11.93467 6.46590 0.078863 -0.205324 -0.103286 14.36661 8.71087 6.15938 -0.209061 0.509684 -0.619858 13.55091 8.68006 3.85957 -0.296474 0.216946 0.201460 10.42114 7.35681 6.84650 0.209379 0.204673 0.283733 12.60046 7.72831 7.99819 -0.188322 0.158856 -0.126785 9.58797 9.50975 8.53802 -0.444530 0.104413 -0.098304 10.99782 9.78964 9.35629 0.116129 -0.000456 0.041003 14.56000 11.22158 4.71736 -1.816207 1.353300 0.680433 13.04640 11.72608 5.79612 2.327583 -1.085223 -2.599925 19.19587 12.85027 8.23300 0.783777 0.263376 -0.037428 20.60225 12.59805 7.03867 -0.490571 0.175583 0.171884 18.19086 12.48833 4.51139 -0.335550 -0.514295 0.683533 16.91152 11.80159 8.85331 -0.102784 -0.461851 -1.500300 16.57804 10.58743 7.38948 -0.957904 1.075550 0.969287 16.10679 12.42609 7.28722 0.128917 -0.833893 0.480094 17.66852 16.54223 6.71428 0.056289 -0.105621 0.010389 17.75088 15.65567 8.25163 0.033506 -0.030517 -0.029803 16.72216 15.06107 6.93130 0.188411 -0.061552 -0.016781 19.21397 15.05925 4.23375 0.042852 0.225118 -0.166789 20.56027 16.10859 7.39916 0.060195 0.424107 0.361564 19.25430 8.35755 4.92864 -0.020217 -0.076418 0.201304 20.11629 8.03441 7.22362 -0.027270 -0.194970 -0.067004 15.70781 5.79468 5.83351 0.100506 0.062005 -0.026705 16.71688 7.30885 4.13601 0.026420 -0.140332 0.185583 15.71884 8.33757 8.42944 -0.091398 0.060099 -0.090072 16.29693 5.95767 8.43849 0.040225 0.057105 -0.013401 18.05384 8.70564 9.80201 0.038549 -0.151153 0.011960 18.71416 7.14281 9.77910 -0.424713 0.384048 -0.144555 18.73420 5.39968 4.10166 0.199070 0.109247 -0.228424 18.28208 4.41744 5.35495 0.019849 -0.219902 0.187554 ----------------------------------------------------------------------------------- total drift: 0.003180 -0.007411 0.028424 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -381.1366807360 eV energy without entropy= -381.1892410832 energy(sigma->0) = -381.15420085 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.672 1.498 0.013 2.183 2 0.672 1.504 0.017 2.193 3 0.672 1.503 0.017 2.192 4 0.670 1.485 0.013 2.168 5 0.664 1.476 0.015 2.155 6 0.670 1.493 0.017 2.180 7 0.668 0.964 0.336 1.968 8 0.674 0.968 0.325 1.967 9 0.682 0.964 0.271 1.917 10 0.682 0.930 0.201 1.814 11 0.675 0.960 0.224 1.859 12 0.671 0.968 0.343 1.982 13 0.670 0.943 0.308 1.920 14 0.671 0.955 0.272 1.898 15 0.677 0.973 0.233 1.883 16 0.679 0.979 0.236 1.895 17 1.244 2.946 0.010 4.200 18 1.238 2.973 0.005 4.215 19 1.242 2.948 0.010 4.200 20 1.245 2.942 0.010 4.198 21 1.242 2.935 0.009 4.187 22 1.233 2.981 0.004 4.218 23 1.243 2.952 0.010 4.204 24 1.246 2.946 0.011 4.203 25 0.972 2.203 0.006 3.181 26 0.966 2.230 0.014 3.210 27 0.999 2.043 0.012 3.054 28 0.974 2.187 0.006 3.168 29 0.959 2.234 0.013 3.206 30 0.965 2.240 0.014 3.219 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.147 0.006 0.000 0.153 34 0.161 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.150 0.005 0.000 0.156 41 0.153 0.006 0.000 0.159 42 0.150 0.001 0.000 0.151 43 0.150 0.001 0.000 0.151 44 0.145 0.001 0.000 0.145 45 0.148 0.001 0.000 0.148 46 0.150 0.001 0.000 0.150 47 0.149 0.001 0.000 0.150 48 0.163 0.004 0.000 0.168 49 0.161 0.004 0.000 0.166 50 0.143 0.003 0.000 0.146 51 0.133 0.002 0.000 0.136 52 0.157 0.002 0.000 0.160 53 0.155 0.002 0.000 0.158 54 0.144 0.005 0.000 0.150 55 0.151 0.002 0.000 0.153 56 0.153 0.002 0.000 0.155 57 0.156 0.002 0.000 0.158 58 0.160 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.160 0.002 0.000 0.162 61 0.156 0.006 0.000 0.162 62 0.158 0.006 0.000 0.165 63 0.150 0.001 0.000 0.151 64 0.152 0.001 0.000 0.153 65 0.151 0.001 0.000 0.151 66 0.150 0.001 0.000 0.150 67 0.152 0.001 0.000 0.153 68 0.151 0.001 0.000 0.152 69 0.160 0.004 0.000 0.164 70 0.158 0.004 0.000 0.162 71 0.163 0.004 0.000 0.167 72 0.163 0.004 0.000 0.167 -------------------------------------------------- tot 33.03 55.43 2.98 91.44 total amount of memory used by VASP MPI-rank0 563011. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7979. 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): 689.123 User time (sec): 612.999 System time (sec): 76.124 Elapsed time (sec): 691.258 Maximum memory used (kb): 1304936. Average memory used (kb): N/A Minor page faults: 390992 Major page faults: 0 Voluntary context switches: 12159