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 04:50:55 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 0.219 0.526 0.332- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.271 0.396 0.283- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.141 0.455 0.233- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.644 0.641 0.481- 52 1.10 53 1.10 13 1.86 12 1.86 5 0.550 0.583 0.492- 57 1.09 56 1.10 55 1.10 12 1.85 6 0.592 0.777 0.481- 60 1.10 58 1.10 59 1.10 13 1.88 7 0.272 0.489 0.290- 17 1.65 18 1.65 2 1.87 1 1.88 8 0.172 0.535 0.251- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.364 0.539 0.366- 42 1.49 43 1.50 18 1.65 25 1.75 10 0.451 0.473 0.361- 45 1.49 44 1.51 25 1.73 27 1.74 11 0.378 0.421 0.491- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.605 0.577 0.436- 22 1.64 21 1.66 5 1.85 4 1.86 13 0.640 0.727 0.436- 24 1.66 23 1.68 4 1.86 6 1.88 14 0.633 0.423 0.430- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.568 0.322 0.359- 65 1.49 66 1.49 30 1.73 28 1.75 16 0.562 0.368 0.554- 67 1.49 68 1.49 29 1.72 28 1.77 17 0.285 0.522 0.192- 33 0.98 7 1.65 18 0.312 0.510 0.361- 9 1.65 7 1.65 19 0.196 0.561 0.157- 40 0.97 8 1.68 20 0.137 0.596 0.278- 41 0.97 8 1.67 21 0.598 0.585 0.327- 54 0.98 12 1.66 22 0.623 0.501 0.457- 14 1.64 12 1.64 23 0.635 0.715 0.325- 61 0.97 13 1.68 24 0.687 0.768 0.451- 62 0.97 13 1.66 25 0.398 0.474 0.407- 10 1.73 9 1.75 11 1.76 26 0.349 0.459 0.577- 49 1.02 48 1.02 11 1.72 27 0.466 0.556 0.359- 51 1.02 50 1.04 10 1.74 28 0.587 0.371 0.447- 14 1.74 15 1.75 16 1.77 29 0.598 0.386 0.640- 70 1.02 69 1.02 16 1.72 30 0.602 0.259 0.321- 72 1.02 71 1.02 15 1.73 31 0.207 0.498 0.390- 1 1.10 32 0.227 0.577 0.356- 1 1.10 33 0.260 0.542 0.161- 17 0.98 34 0.265 0.373 0.349- 2 1.10 35 0.302 0.377 0.256- 2 1.10 36 0.244 0.379 0.238- 2 1.10 37 0.114 0.461 0.183- 3 1.10 38 0.125 0.437 0.295- 3 1.10 39 0.163 0.415 0.210- 3 1.10 40 0.178 0.584 0.113- 19 0.97 41 0.108 0.583 0.304- 20 0.97 42 0.380 0.558 0.276- 9 1.49 43 0.363 0.597 0.427- 9 1.50 44 0.477 0.425 0.417- 10 1.51 45 0.454 0.452 0.266- 10 1.49 46 0.347 0.371 0.451- 11 1.49 47 0.418 0.387 0.530- 11 1.49 48 0.318 0.476 0.565- 26 1.02 49 0.365 0.490 0.620- 26 1.02 50 0.495 0.566 0.323- 27 1.04 51 0.468 0.578 0.420- 27 1.02 52 0.638 0.641 0.553- 4 1.10 53 0.678 0.622 0.469- 4 1.10 54 0.611 0.626 0.302- 21 0.98 55 0.550 0.576 0.565- 5 1.10 56 0.533 0.540 0.461- 5 1.10 57 0.533 0.630 0.475- 5 1.09 58 0.591 0.827 0.451- 6 1.10 59 0.594 0.782 0.554- 6 1.10 60 0.559 0.753 0.466- 6 1.10 61 0.643 0.753 0.287- 23 0.97 62 0.687 0.803 0.496- 24 0.97 63 0.644 0.418 0.332- 14 1.50 64 0.672 0.403 0.484- 14 1.49 65 0.526 0.290 0.392- 15 1.49 66 0.559 0.365 0.279- 15 1.49 67 0.525 0.417 0.561- 16 1.49 68 0.545 0.298 0.566- 16 1.49 69 0.604 0.435 0.656- 29 1.02 70 0.625 0.357 0.654- 29 1.02 71 0.627 0.270 0.277- 30 1.02 72 0.612 0.221 0.362- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.218673520 0.526270450 0.331772940 0.270685000 0.395978470 0.283209710 0.140501820 0.455036480 0.233129410 0.644198850 0.640715390 0.480836280 0.550048650 0.583206440 0.492216960 0.591588860 0.776615430 0.480670990 0.272477030 0.489178130 0.289850710 0.172007670 0.534770500 0.250924310 0.363716820 0.538502540 0.365735790 0.450697150 0.472860490 0.360701210 0.378046260 0.420798210 0.491212470 0.604821740 0.576961470 0.436315230 0.639562170 0.726854440 0.435596060 0.632524160 0.422815790 0.429555930 0.567537850 0.321593170 0.359013160 0.562333180 0.367600490 0.554111030 0.285132340 0.521875050 0.191811170 0.312159010 0.510115240 0.361129720 0.196443120 0.560935540 0.156679020 0.136586300 0.595672340 0.278208640 0.598446260 0.584810560 0.326791820 0.622943710 0.500922980 0.457009440 0.634836560 0.715446970 0.325330870 0.686947020 0.768467620 0.451088710 0.397708370 0.474444710 0.406877310 0.349136550 0.458923500 0.576593970 0.466295150 0.556441410 0.358556440 0.586969680 0.370873210 0.447312190 0.597870040 0.386315380 0.640436260 0.602283390 0.258791960 0.321119920 0.207102380 0.497656860 0.390267970 0.226626240 0.577065490 0.355924870 0.259730480 0.542431960 0.161320460 0.265495240 0.372922400 0.348976110 0.302398050 0.376952890 0.256412520 0.243908020 0.379000140 0.238416620 0.113966190 0.461244220 0.183079830 0.124939840 0.437368110 0.295355340 0.162858840 0.415125500 0.209587490 0.177915830 0.583729540 0.113418370 0.108249360 0.583183570 0.304118550 0.380140850 0.558275160 0.275925020 0.363109710 0.597312500 0.427362050 0.477220720 0.424633680 0.417100340 0.454326320 0.451625580 0.265716770 0.346653880 0.371395450 0.450675370 0.417986100 0.387013440 0.529777560 0.317575470 0.475701150 0.565100560 0.365186630 0.489659150 0.620149450 0.495094800 0.566441920 0.322819960 0.468187640 0.578152180 0.420013610 0.637998570 0.641147180 0.553333700 0.678404570 0.622448220 0.468986130 0.611292870 0.625846070 0.301856190 0.549851530 0.575975610 0.565119420 0.532934520 0.540264300 0.461377790 0.532754950 0.629636120 0.475187540 0.590850990 0.827051030 0.451213630 0.593629100 0.782282570 0.553599190 0.559460760 0.752632790 0.465500500 0.642800320 0.752800290 0.287193380 0.687134170 0.803103270 0.496330420 0.643850870 0.418069450 0.332382810 0.671709370 0.402675140 0.484271100 0.525704420 0.289703640 0.391887970 0.559281760 0.364715290 0.279328130 0.525339020 0.416948800 0.561476190 0.545134840 0.298046040 0.565718720 0.604008490 0.434988110 0.656010130 0.624774480 0.357190070 0.654236670 0.626996840 0.270016780 0.277190270 0.611914570 0.221076940 0.362291740 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) 0.21867352 0.52627045 0.33177294 0.27068500 0.39597847 0.28320971 0.14050182 0.45503648 0.23312941 0.64419885 0.64071539 0.48083628 0.55004865 0.58320644 0.49221696 0.59158886 0.77661543 0.48067099 0.27247703 0.48917813 0.28985071 0.17200767 0.53477050 0.25092431 0.36371682 0.53850254 0.36573579 0.45069715 0.47286049 0.36070121 0.37804626 0.42079821 0.49121247 0.60482174 0.57696147 0.43631523 0.63956217 0.72685444 0.43559606 0.63252416 0.42281579 0.42955593 0.56753785 0.32159317 0.35901316 0.56233318 0.36760049 0.55411103 0.28513234 0.52187505 0.19181117 0.31215901 0.51011524 0.36112972 0.19644312 0.56093554 0.15667902 0.13658630 0.59567234 0.27820864 0.59844626 0.58481056 0.32679182 0.62294371 0.50092298 0.45700944 0.63483656 0.71544697 0.32533087 0.68694702 0.76846762 0.45108871 0.39770837 0.47444471 0.40687731 0.34913655 0.45892350 0.57659397 0.46629515 0.55644141 0.35855644 0.58696968 0.37087321 0.44731219 0.59787004 0.38631538 0.64043626 0.60228339 0.25879196 0.32111992 0.20710238 0.49765686 0.39026797 0.22662624 0.57706549 0.35592487 0.25973048 0.54243196 0.16132046 0.26549524 0.37292240 0.34897611 0.30239805 0.37695289 0.25641252 0.24390802 0.37900014 0.23841662 0.11396619 0.46124422 0.18307983 0.12493984 0.43736811 0.29535534 0.16285884 0.41512550 0.20958749 0.17791583 0.58372954 0.11341837 0.10824936 0.58318357 0.30411855 0.38014085 0.55827516 0.27592502 0.36310971 0.59731250 0.42736205 0.47722072 0.42463368 0.41710034 0.45432632 0.45162558 0.26571677 0.34665388 0.37139545 0.45067537 0.41798610 0.38701344 0.52977756 0.31757547 0.47570115 0.56510056 0.36518663 0.48965915 0.62014945 0.49509480 0.56644192 0.32281996 0.46818764 0.57815218 0.42001361 0.63799857 0.64114718 0.55333370 0.67840457 0.62244822 0.46898613 0.61129287 0.62584607 0.30185619 0.54985153 0.57597561 0.56511942 0.53293452 0.54026430 0.46137779 0.53275495 0.62963612 0.47518754 0.59085099 0.82705103 0.45121363 0.59362910 0.78228257 0.55359919 0.55946076 0.75263279 0.46550050 0.64280032 0.75280029 0.28719338 0.68713417 0.80310327 0.49633042 0.64385087 0.41806945 0.33238281 0.67170937 0.40267514 0.48427110 0.52570442 0.28970364 0.39188797 0.55928176 0.36471529 0.27932813 0.52533902 0.41694880 0.56147619 0.54513484 0.29804604 0.56571872 0.60400849 0.43498811 0.65601013 0.62477448 0.35719007 0.65423667 0.62699684 0.27001678 0.27719027 0.61191457 0.22107694 0.36229174 position of ions in cartesian coordinates (Angst): 6.56020560 10.52540900 4.97659410 8.12055000 7.91956940 4.24814565 4.21505460 9.10072960 3.49694115 19.32596550 12.81430780 7.21254420 16.50145950 11.66412880 7.38325440 17.74766580 15.53230860 7.21006485 8.17431090 9.78356260 4.34776065 5.16023010 10.69541000 3.76386465 10.91150460 10.77005080 5.48603685 13.52091450 9.45720980 5.41051815 11.34138780 8.41596420 7.36818705 18.14465220 11.53922940 6.54472845 19.18686510 14.53708880 6.53394090 18.97572480 8.45631580 6.44333895 17.02613550 6.43186340 5.38519740 16.86999540 7.35200980 8.31166545 8.55397020 10.43750100 2.87716755 9.36477030 10.20230480 5.41694580 5.89329360 11.21871080 2.35018530 4.09758900 11.91344680 4.17312960 17.95338780 11.69621120 4.90187730 18.68831130 10.01845960 6.85514160 19.04509680 14.30893940 4.87996305 20.60841060 15.36935240 6.76633065 11.93125110 9.48889420 6.10315965 10.47409650 9.17847000 8.64890955 13.98885450 11.12882820 5.37834660 17.60909040 7.41746420 6.70968285 17.93610120 7.72630760 9.60654390 18.06850170 5.17583920 4.81679880 6.21307140 9.95313720 5.85401955 6.79878720 11.54130980 5.33887305 7.79191440 10.84863920 2.41980690 7.96485720 7.45844800 5.23464165 9.07194150 7.53905780 3.84618780 7.31724060 7.58000280 3.57624930 3.41898570 9.22488440 2.74619745 3.74819520 8.74736220 4.43033010 4.88576520 8.30251000 3.14381235 5.33747490 11.67459080 1.70127555 3.24748080 11.66367140 4.56177825 11.40422550 11.16550320 4.13887530 10.89329130 11.94625000 6.41043075 14.31662160 8.49267360 6.25650510 13.62978960 9.03251160 3.98575155 10.39961640 7.42790900 6.76013055 12.53958300 7.74026880 7.94666340 9.52726410 9.51402300 8.47650840 10.95559890 9.79318300 9.30224175 14.85284400 11.32883840 4.84229940 14.04562920 11.56304360 6.30020415 19.13995710 12.82294360 8.30000550 20.35213710 12.44896440 7.03479195 18.33878610 12.51692140 4.52784285 16.49554590 11.51951220 8.47679130 15.98803560 10.80528600 6.92066685 15.98264850 12.59272240 7.12781310 17.72552970 16.54102060 6.76820445 17.80887300 15.64565140 8.30398785 16.78382280 15.05265580 6.98250750 19.28400960 15.05600580 4.30790070 20.61402510 16.06206540 7.44495630 19.31552610 8.36138900 4.98574215 20.15128110 8.05350280 7.26406650 15.77113260 5.79407280 5.87831955 16.77845280 7.29430580 4.18992195 15.76017060 8.33897600 8.42214285 16.35404520 5.96092080 8.48578080 18.12025470 8.69976220 9.84015195 18.74323440 7.14380140 9.81355005 18.80990520 5.40033560 4.15785405 18.35743710 4.42153880 5.43437610 -------------------------------------------------------------------------------------------------------- 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 2383 Maximum index for augmentation-charges 1428 (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) : 0.1449657E+04 (-0.4423211E+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 = 15062.38514790 -Hartree energ DENC = -20579.13245113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.22592430 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00110782 eigenvalues EBANDS = -1103.67092453 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.65654090 eV energy without entropy = 1449.65764873 energy(sigma->0) = 1449.65691018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) :-0.1214006E+04 (-0.1138274E+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 = 15062.38514790 -Hartree energ DENC = -20579.13245113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.22592430 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05520639 eigenvalues EBANDS = -2317.73287364 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 235.65090601 eV energy without entropy = 235.59569962 energy(sigma->0) = 235.63250388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.6027841E+03 (-0.5993476E+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 = 15062.38514790 -Hartree energ DENC = -20579.13245113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.22592430 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02106685 eigenvalues EBANDS = -2920.48279588 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.13315578 eV energy without entropy = -367.15422263 energy(sigma->0) = -367.14017807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6600293E+02 (-0.6575539E+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 = 15062.38514790 -Hartree energ DENC = -20579.13245113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.22592430 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03858446 eigenvalues EBANDS = -2986.50324232 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.13608460 eV energy without entropy = -433.17466906 energy(sigma->0) = -433.14894609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1412882E+01 (-0.1410478E+01) number of electron 183.9999981 magnetization augmentation part 8.2825321 magnetization Broyden mixing: rms(total) = 0.42642E+01 rms(broyden)= 0.42618E+01 rms(prec ) = 0.44240E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.38514790 -Hartree energ DENC = -20579.13245113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.22592430 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03900207 eigenvalues EBANDS = -2987.91654193 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.54896660 eV energy without entropy = -434.58796867 energy(sigma->0) = -434.56196729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4575415E+02 (-0.1492358E+02) number of electron 183.9999979 magnetization augmentation part 6.3768044 magnetization Broyden mixing: rms(total) = 0.20803E+01 rms(broyden)= 0.20796E+01 rms(prec ) = 0.21183E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1486 1.1486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.38514790 -Hartree energ DENC = -21007.14306848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.46065166 PAW double counting = 10132.47714072 -9986.98777988 entropy T*S EENTRO = 0.03859455 eigenvalues EBANDS = -2534.26720951 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.79481745 eV energy without entropy = -388.83341200 energy(sigma->0) = -388.80768230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3419418E+01 (-0.1295744E+01) number of electron 183.9999980 magnetization augmentation part 6.0941891 magnetization Broyden mixing: rms(total) = 0.10403E+01 rms(broyden)= 0.10401E+01 rms(prec ) = 0.10653E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2878 1.2878 1.2878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.38514790 -Hartree energ DENC = -21148.78986509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.55336205 PAW double counting = 15025.03699865 -14880.25483084 entropy T*S EENTRO = 0.01873614 eigenvalues EBANDS = -2396.56665406 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.37539966 eV energy without entropy = -385.39413579 energy(sigma->0) = -385.38164503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1475914E+01 (-0.1816754E+00) number of electron 183.9999979 magnetization augmentation part 6.1845131 magnetization Broyden mixing: rms(total) = 0.43206E+00 rms(broyden)= 0.43199E+00 rms(prec ) = 0.45197E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4622 2.2513 1.0677 1.0677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.38514790 -Hartree energ DENC = -21223.53355660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.56874241 PAW double counting = 17275.95636658 -17131.39419997 entropy T*S EENTRO = 0.05122038 eigenvalues EBANDS = -2324.17491151 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.89948522 eV energy without entropy = -383.95070560 energy(sigma->0) = -383.91655868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5182661E+00 (-0.1679721E+00) number of electron 183.9999980 magnetization augmentation part 6.1628935 magnetization Broyden mixing: rms(total) = 0.11637E+00 rms(broyden)= 0.11618E+00 rms(prec ) = 0.13662E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3140 2.3328 1.0695 1.0695 0.7840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.38514790 -Hartree energ DENC = -21305.85002940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.58869662 PAW double counting = 18925.26272339 -18780.99134688 entropy T*S EENTRO = 0.03096344 eigenvalues EBANDS = -2245.04907980 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38121913 eV energy without entropy = -383.41218257 energy(sigma->0) = -383.39154028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.7720790E-01 (-0.1742736E-01) number of electron 183.9999980 magnetization augmentation part 6.1522488 magnetization Broyden mixing: rms(total) = 0.93250E-01 rms(broyden)= 0.93187E-01 rms(prec ) = 0.10958E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2013 2.3012 1.1479 0.9185 0.8195 0.8195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.38514790 -Hartree energ DENC = -21326.35238355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.21817632 PAW double counting = 19054.51514903 -18910.23448134 entropy T*S EENTRO = 0.04082203 eigenvalues EBANDS = -2225.11814720 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30401123 eV energy without entropy = -383.34483325 energy(sigma->0) = -383.31761857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3226988E-01 (-0.9208782E-02) number of electron 183.9999980 magnetization augmentation part 6.1471016 magnetization Broyden mixing: rms(total) = 0.83322E-01 rms(broyden)= 0.83216E-01 rms(prec ) = 0.10097E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1854 2.2510 1.3275 1.0883 1.0883 0.9089 0.4483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.38514790 -Hartree energ DENC = -21336.01651591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.36537883 PAW double counting = 19043.06778509 -18898.74643019 entropy T*S EENTRO = 0.05583807 eigenvalues EBANDS = -2215.62465075 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27174135 eV energy without entropy = -383.32757942 energy(sigma->0) = -383.29035404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 390 total energy-change (2. order) : 0.6128935E-02 (-0.2860106E-01) number of electron 183.9999979 magnetization augmentation part 6.1469079 magnetization Broyden mixing: rms(total) = 0.11190E+00 rms(broyden)= 0.11161E+00 rms(prec ) = 0.12696E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1280 2.0057 2.0057 1.0683 1.0683 0.6721 0.6721 0.4040 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.38514790 -Hartree energ DENC = -21348.38908502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.55738124 PAW double counting = 19029.53087805 -18885.16316419 entropy T*S EENTRO = 0.05169470 eigenvalues EBANDS = -2203.48017069 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26561241 eV energy without entropy = -383.31730712 energy(sigma->0) = -383.28284398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.3360343E-01 (-0.8807275E-02) number of electron 183.9999979 magnetization augmentation part 6.1486110 magnetization Broyden mixing: rms(total) = 0.40048E-01 rms(broyden)= 0.39736E-01 rms(prec ) = 0.53430E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1549 2.3092 2.3092 1.1024 1.1024 0.8174 0.5524 0.5232 0.5232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.38514790 -Hartree energ DENC = -21359.19415392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.73886357 PAW double counting = 19022.47863739 -18878.08388002 entropy T*S EENTRO = 0.05263487 eigenvalues EBANDS = -2192.85096437 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23200898 eV energy without entropy = -383.28464385 energy(sigma->0) = -383.24955394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.5454314E-02 (-0.6123645E-02) number of electron 183.9999979 magnetization augmentation part 6.1429547 magnetization Broyden mixing: rms(total) = 0.55551E-01 rms(broyden)= 0.55458E-01 rms(prec ) = 0.66388E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1914 2.5967 2.5967 1.1312 1.1312 0.9589 0.7407 0.7407 0.4131 0.4131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.38514790 -Hartree energ DENC = -21374.80575163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.99901572 PAW double counting = 19017.88598104 -18873.46103051 entropy T*S EENTRO = 0.05022926 eigenvalues EBANDS = -2177.52185205 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22655467 eV energy without entropy = -383.27678393 energy(sigma->0) = -383.24329776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2187101E-02 (-0.1181035E-02) number of electron 183.9999979 magnetization augmentation part 6.1415114 magnetization Broyden mixing: rms(total) = 0.57387E-01 rms(broyden)= 0.57362E-01 rms(prec ) = 0.65645E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1601 2.7168 2.7168 1.1234 1.1234 0.9690 0.8187 0.8187 0.4526 0.4306 0.4306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.38514790 -Hartree energ DENC = -21387.13361078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16525943 PAW double counting = 19001.16440969 -18856.71712266 entropy T*S EENTRO = 0.05249293 eigenvalues EBANDS = -2165.38264967 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22436757 eV energy without entropy = -383.27686049 energy(sigma->0) = -383.24186521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.3153624E-03 (-0.3935997E-02) number of electron 183.9999980 magnetization augmentation part 6.1413739 magnetization Broyden mixing: rms(total) = 0.22641E-01 rms(broyden)= 0.22377E-01 rms(prec ) = 0.28512E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1526 3.0142 2.5733 1.1531 1.1531 1.0036 0.8139 0.8139 0.6414 0.6414 0.4352 0.4352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.38514790 -Hartree energ DENC = -21393.70649772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24305558 PAW double counting = 18992.06337587 -18847.60962712 entropy T*S EENTRO = 0.05183751 eigenvalues EBANDS = -2158.89304983 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22405220 eV energy without entropy = -383.27588971 energy(sigma->0) = -383.24133137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7090446E-02 (-0.1010169E-02) number of electron 183.9999979 magnetization augmentation part 6.1412425 magnetization Broyden mixing: rms(total) = 0.20671E-01 rms(broyden)= 0.20622E-01 rms(prec ) = 0.26057E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2419 3.6986 2.5082 1.6128 1.1577 1.1577 0.9065 0.9065 0.7504 0.6707 0.6707 0.4314 0.4314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.38514790 -Hartree energ DENC = -21399.34717756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28850581 PAW double counting = 18984.57824331 -18840.11876451 entropy T*S EENTRO = 0.05030925 eigenvalues EBANDS = -2153.30911245 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23114265 eV energy without entropy = -383.28145190 energy(sigma->0) = -383.24791240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1202644E-01 (-0.6200074E-03) number of electron 183.9999979 magnetization augmentation part 6.1411382 magnetization Broyden mixing: rms(total) = 0.10075E-01 rms(broyden)= 0.10039E-01 rms(prec ) = 0.12566E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2697 4.2039 2.5155 2.0133 1.1518 1.1518 0.9534 0.8767 0.8767 0.6442 0.6442 0.6097 0.4323 0.4323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.38514790 -Hartree energ DENC = -21410.50298007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37047496 PAW double counting = 18965.91995418 -18821.45294550 entropy T*S EENTRO = 0.05138989 eigenvalues EBANDS = -2142.25591604 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24316909 eV energy without entropy = -383.29455898 energy(sigma->0) = -383.26029905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5494827E-02 (-0.1857547E-03) number of electron 183.9999980 magnetization augmentation part 6.1411731 magnetization Broyden mixing: rms(total) = 0.87697E-02 rms(broyden)= 0.87575E-02 rms(prec ) = 0.10459E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3123 4.8681 2.3606 2.3606 0.9454 0.9454 1.1187 1.1187 1.0553 0.6796 0.6796 0.6861 0.6861 0.4337 0.4337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.38514790 -Hartree energ DENC = -21414.08848824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39118407 PAW double counting = 18960.85854219 -18816.39101972 entropy T*S EENTRO = 0.05134532 eigenvalues EBANDS = -2138.69708103 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24866391 eV energy without entropy = -383.30000923 energy(sigma->0) = -383.26577902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.6716130E-02 (-0.8356625E-04) number of electron 183.9999980 magnetization augmentation part 6.1409078 magnetization Broyden mixing: rms(total) = 0.11850E-01 rms(broyden)= 0.11838E-01 rms(prec ) = 0.13411E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3762 5.3540 2.5478 2.5478 1.3000 1.3000 1.1512 0.8620 0.8620 0.9332 0.9332 0.6587 0.6587 0.6692 0.4328 0.4328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.38514790 -Hartree energ DENC = -21416.90415256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40037338 PAW double counting = 18963.12710019 -18818.65954032 entropy T*S EENTRO = 0.05178986 eigenvalues EBANDS = -2135.89780409 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25538004 eV energy without entropy = -383.30716990 energy(sigma->0) = -383.27264333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8549879E-02 (-0.9119043E-04) number of electron 183.9999980 magnetization augmentation part 6.1405441 magnetization Broyden mixing: rms(total) = 0.36060E-02 rms(broyden)= 0.35677E-02 rms(prec ) = 0.43643E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4430 6.3104 2.8544 2.4525 1.7368 1.1448 1.1448 0.9188 0.9188 0.9552 0.8916 0.8916 0.6663 0.6663 0.6694 0.4328 0.4328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.38514790 -Hartree energ DENC = -21418.94303571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39439872 PAW double counting = 18970.11446833 -18825.64734014 entropy T*S EENTRO = 0.05116968 eigenvalues EBANDS = -2133.86044429 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26392992 eV energy without entropy = -383.31509960 energy(sigma->0) = -383.28098648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4128666E-02 (-0.3309933E-04) number of electron 183.9999980 magnetization augmentation part 6.1404017 magnetization Broyden mixing: rms(total) = 0.29426E-02 rms(broyden)= 0.29337E-02 rms(prec ) = 0.34376E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4338 6.5960 3.0733 2.3833 1.4476 1.2374 1.2374 1.0601 1.0601 0.9515 0.9515 0.6656 0.6656 0.7522 0.7522 0.6757 0.4328 0.4328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.38514790 -Hartree energ DENC = -21420.00022622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39149986 PAW double counting = 18970.21815589 -18825.75022227 entropy T*S EENTRO = 0.05122236 eigenvalues EBANDS = -2132.80534170 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26805859 eV energy without entropy = -383.31928095 energy(sigma->0) = -383.28513271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1680114E-02 (-0.1383135E-04) number of electron 183.9999980 magnetization augmentation part 6.1405593 magnetization Broyden mixing: rms(total) = 0.31168E-02 rms(broyden)= 0.31095E-02 rms(prec ) = 0.35933E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4686 6.9103 3.3375 2.4079 1.4850 1.3726 1.3726 1.1464 1.1464 0.8851 0.8851 0.9332 0.9332 0.6680 0.6680 0.7408 0.6765 0.4328 0.4328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.38514790 -Hartree energ DENC = -21420.27062030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38887322 PAW double counting = 18969.70519370 -18825.23716394 entropy T*S EENTRO = 0.05146854 eigenvalues EBANDS = -2132.53434342 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26973870 eV energy without entropy = -383.32120724 energy(sigma->0) = -383.28689488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.2289818E-02 (-0.1726513E-04) number of electron 183.9999980 magnetization augmentation part 6.1404702 magnetization Broyden mixing: rms(total) = 0.17793E-02 rms(broyden)= 0.17686E-02 rms(prec ) = 0.21137E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5586 7.6467 3.9066 2.3976 2.3976 1.3899 1.3899 1.2008 1.2008 0.9256 0.9256 0.9581 0.8219 0.8219 0.6690 0.6690 0.7130 0.7130 0.4328 0.4328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.38514790 -Hartree energ DENC = -21420.52830332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38551353 PAW double counting = 18971.47627457 -18827.00826222 entropy T*S EENTRO = 0.05124620 eigenvalues EBANDS = -2132.27535078 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27202852 eV energy without entropy = -383.32327472 energy(sigma->0) = -383.28911059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2069850E-02 (-0.1338867E-04) number of electron 183.9999980 magnetization augmentation part 6.1405086 magnetization Broyden mixing: rms(total) = 0.14942E-02 rms(broyden)= 0.14938E-02 rms(prec ) = 0.16719E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5757 7.9478 4.3245 2.5267 2.5267 1.3389 1.3389 1.2066 1.1153 1.1153 0.9118 0.9118 0.9009 0.9009 0.6685 0.6685 0.7752 0.7752 0.6948 0.4328 0.4328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.38514790 -Hartree energ DENC = -21420.70773962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38127781 PAW double counting = 18972.44384464 -18827.97527912 entropy T*S EENTRO = 0.05127699 eigenvalues EBANDS = -2132.09433256 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27409837 eV energy without entropy = -383.32537536 energy(sigma->0) = -383.29119070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.5087815E-03 (-0.2443902E-05) number of electron 183.9999980 magnetization augmentation part 6.1404662 magnetization Broyden mixing: rms(total) = 0.61080E-03 rms(broyden)= 0.60696E-03 rms(prec ) = 0.70940E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5927 8.0937 4.5727 2.6020 2.6020 1.5179 1.5179 1.2296 1.2296 1.0648 0.9005 0.9005 0.9490 0.9490 0.6691 0.6691 0.8289 0.8289 0.4328 0.4328 0.7278 0.7278 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.38514790 -Hartree energ DENC = -21420.74954724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38089404 PAW double counting = 18972.69610345 -18828.22766549 entropy T*S EENTRO = 0.05133878 eigenvalues EBANDS = -2132.05258419 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27460715 eV energy without entropy = -383.32594593 energy(sigma->0) = -383.29172008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.3188323E-03 (-0.1092596E-05) number of electron 183.9999980 magnetization augmentation part 6.1404388 magnetization Broyden mixing: rms(total) = 0.64845E-03 rms(broyden)= 0.64675E-03 rms(prec ) = 0.75846E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6225 8.1818 5.0551 2.6579 2.6579 1.5474 1.5474 1.3468 1.3468 1.3473 0.9098 0.9098 0.9842 0.9842 0.8815 0.8815 0.6688 0.6688 0.4328 0.4328 0.7704 0.7704 0.7110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.38514790 -Hartree energ DENC = -21420.76447930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38041204 PAW double counting = 18972.37228218 -18827.90394542 entropy T*S EENTRO = 0.05136247 eigenvalues EBANDS = -2132.03741145 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27492598 eV energy without entropy = -383.32628845 energy(sigma->0) = -383.29204681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2093291E-03 (-0.7349419E-06) number of electron 183.9999980 magnetization augmentation part 6.1404176 magnetization Broyden mixing: rms(total) = 0.29299E-03 rms(broyden)= 0.29164E-03 rms(prec ) = 0.34428E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6466 8.3869 5.3561 2.8504 2.6461 1.9372 1.5444 1.5444 1.4309 1.1190 0.9151 0.9151 1.0268 1.0268 0.6688 0.6688 0.4328 0.4328 0.8708 0.8708 0.8825 0.8825 0.7449 0.7170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.38514790 -Hartree energ DENC = -21420.78895057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38046519 PAW double counting = 18972.09603785 -18827.62785580 entropy T*S EENTRO = 0.05131482 eigenvalues EBANDS = -2132.01300030 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27513531 eV energy without entropy = -383.32645013 energy(sigma->0) = -383.29224025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1036348E-03 (-0.3876076E-06) number of electron 183.9999980 magnetization augmentation part 6.1404235 magnetization Broyden mixing: rms(total) = 0.17706E-03 rms(broyden)= 0.17601E-03 rms(prec ) = 0.20973E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6682 8.5495 5.7264 3.1361 2.5443 2.3128 1.5081 1.5081 1.4950 1.1237 1.1237 0.9180 0.9180 0.4328 0.4328 0.6688 0.6688 1.0997 0.8803 0.8803 0.9419 0.9419 0.7128 0.7565 0.7565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.38514790 -Hartree energ DENC = -21420.80417873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38039392 PAW double counting = 18971.74002212 -18827.27185744 entropy T*S EENTRO = 0.05131616 eigenvalues EBANDS = -2131.99778847 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27523895 eV energy without entropy = -383.32655511 energy(sigma->0) = -383.29234433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.5372332E-04 (-0.2014907E-06) number of electron 183.9999980 magnetization augmentation part 6.1404308 magnetization Broyden mixing: rms(total) = 0.15185E-03 rms(broyden)= 0.15176E-03 rms(prec ) = 0.17519E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6802 8.6054 6.0245 3.4446 2.4742 2.4742 1.5233 1.5233 1.3507 1.2475 1.2475 1.1297 1.1297 0.9187 0.9187 0.6688 0.6688 0.4328 0.4328 0.8777 0.8777 0.9155 0.9155 0.7498 0.7498 0.7047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.38514790 -Hartree energ DENC = -21420.81447992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38038238 PAW double counting = 18971.64034734 -18827.17220531 entropy T*S EENTRO = 0.05131087 eigenvalues EBANDS = -2131.98750154 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27529267 eV energy without entropy = -383.32660355 energy(sigma->0) = -383.29239630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2559322E-04 (-0.1053918E-06) number of electron 183.9999980 magnetization augmentation part 6.1404341 magnetization Broyden mixing: rms(total) = 0.11736E-03 rms(broyden)= 0.11728E-03 rms(prec ) = 0.13190E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7277 8.7209 6.2388 3.8572 2.5916 2.5916 2.0738 1.5733 1.5733 1.2857 1.2857 1.1772 1.1772 0.9152 0.9152 0.4328 0.4328 0.6688 0.6688 0.8756 0.8756 0.9646 0.9646 0.8204 0.7153 0.7622 0.7622 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.38514790 -Hartree energ DENC = -21420.82059810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38041538 PAW double counting = 18971.65709645 -18827.18895678 entropy T*S EENTRO = 0.05131507 eigenvalues EBANDS = -2131.98144378 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27531826 eV energy without entropy = -383.32663333 energy(sigma->0) = -383.29242329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2542158E-04 (-0.1060246E-06) number of electron 183.9999980 magnetization augmentation part 6.1404282 magnetization Broyden mixing: rms(total) = 0.73698E-04 rms(broyden)= 0.73526E-04 rms(prec ) = 0.79499E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7356 8.8194 6.5977 4.3455 2.7318 2.5335 2.0259 1.4267 1.4267 1.4351 1.4351 1.2299 1.2299 0.9162 0.9162 0.6688 0.6688 0.4328 0.4328 0.8807 0.8807 0.9654 0.9654 0.8136 0.8136 0.7153 0.7773 0.7773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.38514790 -Hartree energ DENC = -21420.83130891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38050742 PAW double counting = 18971.71686757 -18827.24871560 entropy T*S EENTRO = 0.05131807 eigenvalues EBANDS = -2131.97086574 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27534369 eV energy without entropy = -383.32666175 energy(sigma->0) = -383.29244971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4548503E-05 (-0.3839353E-07) number of electron 183.9999980 magnetization augmentation part 6.1404282 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15062.38514790 -Hartree energ DENC = -21420.83307535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38047442 PAW double counting = 18971.65558534 -18827.18740856 entropy T*S EENTRO = 0.05131770 eigenvalues EBANDS = -2131.96909528 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27534823 eV energy without entropy = -383.32666594 energy(sigma->0) = -383.29245414 -------------------------------------------------------------------------------------------------------- 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 -57.5521 2 -57.4004 3 -57.9478 4 -57.6553 5 -57.5378 6 -58.0621 7 -93.0279 8 -93.4930 9 -92.9809 10 -92.7315 11 -92.7741 12 -93.1515 13 -93.6080 14 -93.1422 15 -92.8095 16 -92.7921 17 -79.3397 18 -79.6450 19 -80.4044 20 -80.2206 21 -79.5729 22 -79.8397 23 -80.5226 24 -80.3143 25 -71.9407 26 -72.2359 27 -72.1616 28 -71.9514 29 -72.1764 30 -72.3182 31 -41.6785 32 -41.5808 33 -43.3983 34 -41.1977 35 -41.1523 36 -41.2558 37 -41.7420 38 -41.7786 39 -41.7123 40 -44.7500 41 -44.6844 42 -39.6554 43 -39.7017 44 -39.6577 45 -39.7660 46 -39.6837 47 -39.7908 48 -42.9058 49 -42.9393 50 -42.6344 51 -42.8558 52 -41.8301 53 -41.7153 54 -43.5978 55 -41.4139 56 -41.3870 57 -41.5626 58 -41.8472 59 -41.8714 60 -41.8165 61 -44.8372 62 -44.7501 63 -39.8843 64 -39.8449 65 -39.8202 66 -39.7825 67 -39.7514 68 -39.7845 69 -42.9226 70 -42.9378 71 -43.0292 72 -43.0503 E-fermi : -5.1927 XC(G=0): -1.0227 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0876 2.00000 2 -24.9869 2.00000 3 -24.5440 2.00000 4 -24.4341 2.00000 5 -24.1999 2.00000 6 -24.0225 2.00000 7 -23.6837 2.00000 8 -23.4920 2.00000 9 -20.5246 2.00000 10 -20.5193 2.00000 11 -20.3393 2.00000 12 -20.3089 2.00000 13 -19.5551 2.00000 14 -19.4776 2.00000 15 -17.3494 2.00000 16 -17.2068 2.00000 17 -16.8841 2.00000 18 -16.6763 2.00000 19 -16.4439 2.00000 20 -16.2530 2.00000 21 -13.7386 2.00000 22 -13.5669 2.00000 23 -13.4019 2.00000 24 -13.1752 2.00000 25 -12.7764 2.00000 26 -12.7613 2.00000 27 -12.5790 2.00000 28 -12.4866 2.00000 29 -12.2827 2.00000 30 -12.0582 2.00000 31 -11.7360 2.00000 32 -11.5499 2.00000 33 -11.4328 2.00000 34 -11.3465 2.00000 35 -11.3271 2.00000 36 -11.1715 2.00000 37 -10.5636 2.00000 38 -10.5015 2.00000 39 -10.3096 2.00000 40 -10.1562 2.00000 41 -10.0598 2.00000 42 -9.9048 2.00000 43 -9.8914 2.00000 44 -9.7596 2.00000 45 -9.6999 2.00000 46 -9.6524 2.00000 47 -9.5477 2.00000 48 -9.5327 2.00000 49 -9.4519 2.00000 50 -9.3913 2.00000 51 -9.2880 2.00000 52 -9.2311 2.00000 53 -9.1259 2.00000 54 -9.0615 2.00000 55 -9.0508 2.00000 56 -8.8862 2.00000 57 -8.8488 2.00000 58 -8.6733 2.00000 59 -8.6398 2.00000 60 -8.6042 2.00000 61 -8.4991 2.00000 62 -8.3944 2.00000 63 -8.1966 2.00000 64 -8.1571 2.00000 65 -8.1505 2.00000 66 -8.0344 2.00000 67 -7.9163 2.00000 68 -7.8903 2.00000 69 -7.8635 2.00000 70 -7.7635 2.00000 71 -7.5314 2.00000 72 -7.4528 2.00000 73 -7.4440 2.00000 74 -7.3319 2.00000 75 -7.1974 2.00000 76 -7.1184 2.00000 77 -7.0570 2.00000 78 -7.0027 2.00000 79 -6.8933 2.00000 80 -6.8122 2.00000 81 -6.8055 2.00000 82 -6.6818 2.00000 83 -6.6728 2.00000 84 -6.5108 2.00000 85 -6.1082 2.00000 86 -6.0524 2.00000 87 -5.8989 2.00001 88 -5.8234 2.00008 89 -5.4289 2.07028 90 -5.3984 2.05563 91 -5.3564 1.98927 92 -5.3233 1.88472 93 -0.8400 -0.00000 94 -0.7433 -0.00000 95 -0.3973 -0.00000 96 -0.2871 -0.00000 97 -0.1951 -0.00000 98 -0.1120 -0.00000 99 -0.0241 -0.00000 100 0.0035 -0.00000 101 0.1635 0.00000 102 0.2482 0.00000 103 0.2606 0.00000 104 0.3434 0.00000 105 0.3903 0.00000 106 0.4119 0.00000 107 0.5203 0.00000 108 0.5579 0.00000 109 0.5676 0.00000 110 0.6226 0.00000 111 0.6557 0.00000 112 0.6794 0.00000 113 0.6992 0.00000 114 0.7156 0.00000 115 0.7671 0.00000 116 0.7968 0.00000 117 0.8135 0.00000 118 0.8305 0.00000 119 0.8533 0.00000 120 0.8806 0.00000 121 0.9119 0.00000 122 0.9278 0.00000 123 0.9709 0.00000 124 1.0578 0.00000 125 1.0746 0.00000 126 1.0878 0.00000 127 1.1147 0.00000 128 1.1488 0.00000 129 1.1548 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 10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.534 17.996 0.002 0.004 -0.001 -0.005 -0.013 0.005 0.001 0.002 -4.315 0.001 -0.003 8.443 -0.003 0.005 0.003 0.004 0.001 -4.312 0.001 -0.003 8.438 -0.002 -0.001 -0.001 -0.003 0.001 -4.308 0.005 -0.002 8.431 -0.004 -0.005 8.443 -0.003 0.005 -18.656 0.005 -0.010 -0.010 -0.013 -0.003 8.438 -0.002 0.005 -18.647 0.003 0.004 0.005 0.005 -0.002 8.431 -0.010 0.003 -18.633 total augmentation occupancy for first ion, spin component: 1 7.261 -3.078 0.099 0.200 -0.036 0.015 0.031 -0.006 -3.078 1.332 -0.075 -0.158 0.035 -0.008 -0.017 0.004 0.099 -0.075 1.591 -0.000 -0.005 0.137 -0.003 0.005 0.200 -0.158 -0.000 1.587 0.002 -0.003 0.131 -0.002 -0.036 0.035 -0.005 0.002 1.602 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 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 4823.80806 4484.27632 5754.28809 677.37159 -473.03355 1239.09276 Hartree 6789.23891 6611.53003 8020.06779 593.40990 -406.40642 1203.35156 E(xc) -723.87623 -724.27624 -724.06794 0.20121 -0.30816 -0.08390 Local -13601.88257-13085.47249-15744.73610 -1266.66980 859.23997 -2446.60970 n-local -65.18726 -61.80928 -63.81292 -0.67605 0.56020 -1.95036 augment 10.83428 10.15729 10.00545 -0.29372 1.37909 0.01528 Kinetic 2746.65179 2742.12247 2723.44583 -2.19456 18.77681 7.79641 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -7.6502801 -10.7091582 -12.0470619 1.1485777 0.2079352 1.6120584 in kB -1.3619006 -1.9064412 -2.1446144 0.2044695 0.0370166 0.2869782 external PRESSURE = -1.8043187 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 ----------------------------------------------------------------------------------------------- 0.103E+03 -.311E+02 -.106E+03 -.102E+03 0.298E+02 0.103E+03 -.117E+01 0.135E+01 0.326E+01 -.344E-04 -.461E-04 -.183E-04 0.621E+02 0.184E+03 0.278E+02 -.617E+02 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-.295E+02 -.573E+02 -.567E+02 0.307E+02 0.641E+02 0.584E+02 -.123E+01 -.685E+01 -.172E+01 0.327E-04 0.738E-04 -.229E-04 -.772E+02 0.580E+02 -.459E+02 0.829E+02 -.621E+02 0.475E+02 -.566E+01 0.416E+01 -.155E+01 0.880E-04 -.630E-04 -.488E-04 -.716E+02 0.120E+02 0.650E+02 0.768E+02 -.105E+02 -.698E+02 -.518E+01 -.156E+01 0.475E+01 -.269E-03 -.567E-04 0.255E-03 -.363E+02 0.839E+02 -.327E+02 0.382E+02 -.894E+02 0.370E+02 -.197E+01 0.540E+01 -.432E+01 -.111E-03 0.304E-03 -.217E-03 ----------------------------------------------------------------------------------------------- 0.333E+02 -.539E+02 -.322E+02 -.149E-12 -.142E-13 0.320E-12 -.334E+02 0.539E+02 0.322E+02 0.157E-02 -.411E-02 -.229E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.56021 10.52541 4.97659 -0.020214 0.002874 -0.012355 8.12055 7.91957 4.24815 -0.014141 -0.000052 -0.013883 4.21505 9.10073 3.49694 -0.009232 -0.006109 -0.006679 19.32597 12.81431 7.21254 0.048995 -0.098938 0.002987 16.50146 11.66413 7.38325 -0.014029 -0.398335 0.027451 17.74767 15.53231 7.21006 0.044536 -0.020842 -0.006291 8.17431 9.78356 4.34776 0.042018 0.022241 0.037277 5.16023 10.69541 3.76386 -0.007594 0.006112 -0.027762 10.91150 10.77005 5.48604 -0.009053 0.023776 -0.025756 13.52091 9.45721 5.41052 0.106085 -0.011081 0.167120 11.34139 8.41596 7.36819 0.034121 -0.028522 -0.155344 18.14465 11.53923 6.54473 0.049449 -0.003401 -0.155200 19.18687 14.53709 6.53394 0.017466 -0.053651 0.015339 18.97572 8.45632 6.44334 0.049926 -0.036363 -0.115811 17.02614 6.43186 5.38520 -0.106029 0.038081 -0.136503 16.87000 7.35201 8.31167 0.063047 -0.100201 -0.031777 8.55397 10.43750 2.87717 0.015550 -0.033913 0.016665 9.36477 10.20230 5.41695 -0.111801 0.000588 -0.011140 5.89329 11.21871 2.35019 0.035355 -0.043468 0.079226 4.09759 11.91345 4.17313 0.049202 0.020708 -0.025838 17.95339 11.69621 4.90188 -0.012986 -0.010556 0.105745 18.68831 10.01846 6.85514 0.081241 0.060529 0.070652 19.04510 14.30894 4.87996 0.034125 0.060655 -0.014129 20.60841 15.36935 6.76633 0.042864 0.162039 0.008831 11.93125 9.48889 6.10316 -0.180212 -0.071281 0.011780 10.47410 9.17847 8.64891 -0.051638 0.037081 -0.022724 13.98885 11.12883 5.37835 0.602963 -0.161898 -0.260844 17.60909 7.41746 6.70968 0.045059 0.097659 0.134140 17.93610 7.72631 9.60654 0.006905 0.056948 0.028170 18.06850 5.17584 4.81680 0.001142 0.015026 0.003428 6.21307 9.95314 5.85402 -0.002166 0.000669 0.000388 6.79879 11.54131 5.33887 0.004125 -0.001755 -0.005164 7.79191 10.84864 2.41981 -0.031966 0.016620 -0.029267 7.96486 7.45845 5.23464 -0.003765 0.000610 0.007966 9.07194 7.53906 3.84619 -0.000199 0.000860 0.001021 7.31724 7.58000 3.57625 0.003475 -0.010903 0.003619 3.41899 9.22488 2.74620 0.008605 -0.001423 0.005920 3.74820 8.74736 4.43033 0.002708 0.006447 -0.007089 4.88577 8.30251 3.14381 -0.005652 0.007102 0.000685 5.33747 11.67459 1.70128 -0.055902 0.044437 -0.057133 3.24748 11.66367 4.56178 -0.065631 -0.024496 0.032314 11.40423 11.16550 4.13888 -0.084605 -0.013078 -0.005668 10.89329 11.94625 6.41043 0.010220 -0.053315 -0.030462 14.31662 8.49267 6.25651 -0.017728 0.144330 -0.140776 13.62979 9.03251 3.98575 -0.112688 -0.114785 -0.051244 10.39962 7.42791 6.76013 0.018123 0.012620 0.076338 12.53958 7.74027 7.94666 -0.044753 0.020340 -0.008057 9.52726 9.51402 8.47651 0.051966 -0.021520 0.014565 10.95560 9.79318 9.30224 -0.002547 -0.014811 -0.011114 14.85284 11.32884 4.84230 -0.490465 0.090463 0.287317 14.04563 11.56304 6.30020 0.085317 0.116585 -0.093129 19.13996 12.82294 8.30001 0.197691 0.070162 0.037990 20.35214 12.44896 7.03479 0.040457 0.125629 0.082250 18.33879 12.51692 4.52784 -0.046198 -0.008696 0.068062 16.49555 11.51951 8.47679 0.122329 0.045361 -0.166143 15.98804 10.80529 6.92067 -0.364916 0.142966 0.235213 15.98265 12.59272 7.12781 -0.157549 0.087219 -0.002261 17.72553 16.54102 6.76820 0.002805 -0.008263 0.000806 17.80887 15.64565 8.30399 0.008482 -0.003295 -0.004253 16.78382 15.05266 6.98251 0.018253 -0.015376 -0.007511 19.28401 15.05601 4.30790 -0.012757 -0.015468 -0.006569 20.61403 16.06207 7.44496 0.020965 0.002951 -0.032013 19.31553 8.36139 4.98574 -0.005597 -0.023102 0.068113 20.15128 8.05350 7.26407 0.020602 -0.061809 0.007775 15.77113 5.79407 5.87832 0.018458 0.000008 -0.005031 16.77845 7.29431 4.18992 0.013135 -0.045808 0.055995 15.76017 8.33898 8.42214 -0.021676 0.027540 -0.005440 16.35405 5.96092 8.48578 0.016147 0.030499 -0.005460 18.12025 8.69976 9.84015 0.009268 -0.068758 0.000359 18.74323 7.14380 9.81355 0.011026 0.017979 0.000437 18.80991 5.40034 4.15785 0.009538 0.010737 -0.024740 18.35744 4.42154 5.43438 -0.000055 -0.041181 0.024615 ----------------------------------------------------------------------------------- total drift: -0.021306 -0.034326 -0.006828 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.2753482346 eV energy without entropy= -383.3266659381 energy(sigma->0) = -383.29245414 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.493 0.013 2.178 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.192 4 0.672 1.501 0.013 2.187 5 0.673 1.515 0.017 2.206 6 0.671 1.503 0.017 2.191 7 0.667 0.960 0.333 1.961 8 0.672 0.959 0.318 1.949 9 0.678 0.961 0.267 1.906 10 0.682 0.987 0.237 1.906 11 0.679 0.979 0.233 1.891 12 0.668 0.971 0.342 1.981 13 0.672 0.961 0.319 1.952 14 0.673 0.965 0.276 1.914 15 0.679 0.981 0.237 1.896 16 0.680 0.979 0.236 1.895 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.213 19 1.241 2.954 0.010 4.206 20 1.245 2.945 0.010 4.200 21 1.243 2.947 0.010 4.200 22 1.233 2.982 0.004 4.220 23 1.242 2.952 0.010 4.204 24 1.245 2.945 0.010 4.201 25 0.974 2.197 0.006 3.177 26 0.964 2.233 0.014 3.210 27 0.974 2.209 0.015 3.198 28 0.975 2.194 0.006 3.175 29 0.961 2.242 0.014 3.216 30 0.965 2.232 0.014 3.211 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.155 0.006 0.000 0.161 41 0.155 0.006 0.000 0.162 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.152 44 0.150 0.001 0.000 0.151 45 0.152 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.151 0.001 0.000 0.152 48 0.160 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.156 0.004 0.000 0.160 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.161 0.002 0.000 0.163 56 0.161 0.002 0.000 0.163 57 0.163 0.002 0.000 0.166 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.151 0.001 0.000 0.152 64 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.152 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.166 -------------------------------------------------- tot 33.11 55.78 3.04 91.93 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): 716.068 User time (sec): 645.281 System time (sec): 70.787 Elapsed time (sec): 717.830 Maximum memory used (kb): 1303652. Average memory used (kb): N/A Minor page faults: 374033 Major page faults: 0 Voluntary context switches: 13509