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 03:24:57 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 0.218 0.526 0.331- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.270 0.396 0.283- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.140 0.455 0.233- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.643 0.640 0.481- 53 1.10 52 1.10 13 1.86 12 1.86 5 0.549 0.583 0.489- 56 1.10 55 1.10 57 1.11 12 1.85 6 0.592 0.777 0.481- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.272 0.489 0.290- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.172 0.535 0.250- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.364 0.539 0.365- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.451 0.473 0.363- 45 1.50 44 1.50 27 1.73 25 1.74 11 0.378 0.421 0.491- 46 1.49 47 1.49 26 1.73 25 1.76 12 0.604 0.577 0.435- 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 1.87 14 0.633 0.423 0.430- 64 1.49 63 1.49 22 1.65 28 1.73 15 0.568 0.322 0.359- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.563 0.367 0.554- 68 1.49 67 1.49 29 1.72 28 1.76 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 0.156- 40 0.97 8 1.68 20 0.136 0.596 0.278- 41 0.97 8 1.67 21 0.599 0.584 0.325- 54 0.98 12 1.66 22 0.622 0.501 0.458- 12 1.64 14 1.65 23 0.635 0.715 0.326- 61 0.97 13 1.68 24 0.687 0.768 0.452- 62 0.97 13 1.66 25 0.398 0.475 0.407- 10 1.74 9 1.75 11 1.76 26 0.349 0.459 0.576- 48 1.02 49 1.02 11 1.73 27 0.469 0.556 0.363- 51 1.02 50 1.02 10 1.73 28 0.587 0.371 0.448- 14 1.73 16 1.76 15 1.76 29 0.598 0.386 0.641- 69 1.02 70 1.02 16 1.72 30 0.603 0.259 0.322- 71 1.02 72 1.02 15 1.73 31 0.207 0.498 0.390- 1 1.10 32 0.226 0.577 0.356- 1 1.10 33 0.259 0.542 0.161- 17 0.98 34 0.265 0.373 0.348- 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 0.209- 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 1.49 44 0.477 0.423 0.418- 10 1.50 45 0.455 0.454 0.267- 10 1.50 46 0.347 0.372 0.450- 11 1.49 47 0.418 0.387 0.529- 11 1.49 48 0.317 0.476 0.565- 26 1.02 49 0.365 0.490 0.620- 26 1.02 50 0.496 0.567 0.325- 27 1.02 51 0.473 0.577 0.424- 27 1.02 52 0.638 0.641 0.554- 4 1.10 53 0.677 0.621 0.469- 4 1.10 54 0.612 0.626 0.302- 21 0.98 55 0.548 0.574 0.561- 5 1.10 56 0.530 0.542 0.457- 5 1.10 57 0.532 0.631 0.474- 5 1.11 58 0.591 0.827 0.452- 6 1.10 59 0.594 0.782 0.554- 6 1.10 60 0.560 0.753 0.466- 6 1.10 61 0.643 0.753 0.288- 23 0.97 62 0.687 0.803 0.497- 24 0.97 63 0.644 0.418 0.333- 14 1.49 64 0.672 0.403 0.485- 14 1.49 65 0.526 0.290 0.392- 15 1.49 66 0.560 0.365 0.280- 15 1.49 67 0.526 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 0.655- 29 1.02 71 0.627 0.270 0.278- 30 1.02 72 0.612 0.221 0.363- 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) 0.218407140 0.526294680 0.331379580 0.270390650 0.396088670 0.282639300 0.140190300 0.455051470 0.232670990 0.643141100 0.640270450 0.481214580 0.548744740 0.582916010 0.489067670 0.591857920 0.776622020 0.481150400 0.272324130 0.489282490 0.289564940 0.171735860 0.534783540 0.250430520 0.363630800 0.538619330 0.365427940 0.451442560 0.473243600 0.363307740 0.377911350 0.420979730 0.490566110 0.604166460 0.576548140 0.435126580 0.639559310 0.726514730 0.436228810 0.632670780 0.422793620 0.429682040 0.567739810 0.321534770 0.359223360 0.562559470 0.367497170 0.554267790 0.284904610 0.522166270 0.191635090 0.312130180 0.509809320 0.360515100 0.196209190 0.560786960 0.156213200 0.136357010 0.595809980 0.277524330 0.599226170 0.584368740 0.325338380 0.622455430 0.500874660 0.457531510 0.635093400 0.715372720 0.325847540 0.687075740 0.767845460 0.451936410 0.397802150 0.474987390 0.407232640 0.348899630 0.459127490 0.575906890 0.469169870 0.555558870 0.363286030 0.587290700 0.370963650 0.448116490 0.597975570 0.386333340 0.640911730 0.602662130 0.258775780 0.321717710 0.206808250 0.497672160 0.389855880 0.226294780 0.577116220 0.355538110 0.259421920 0.542495600 0.160957350 0.265223050 0.373050850 0.348446200 0.302107030 0.377039490 0.255876100 0.243619310 0.379036160 0.237921270 0.113675380 0.461262180 0.182630070 0.124649230 0.437350900 0.294875830 0.162583380 0.415216280 0.209094290 0.177666600 0.583747900 0.112895860 0.107958240 0.583392410 0.303542960 0.380088800 0.558411280 0.275662780 0.362752090 0.597333590 0.426796040 0.476980600 0.423101760 0.417960520 0.454737530 0.454285440 0.266952610 0.346616620 0.371994130 0.449933500 0.417680250 0.387128580 0.529263190 0.317351320 0.475691290 0.564531360 0.365000880 0.489653700 0.619613330 0.496120150 0.567316350 0.324787440 0.473079890 0.576926350 0.424384530 0.637783640 0.640999310 0.553982660 0.677049910 0.621394070 0.468965050 0.612002280 0.626073720 0.302064950 0.547746790 0.573805260 0.561230180 0.530247680 0.542098650 0.457271170 0.532036440 0.631040880 0.473516430 0.591111070 0.827035700 0.451711880 0.593895960 0.782208710 0.554078480 0.559756070 0.752564310 0.465963660 0.643117580 0.752758010 0.287911400 0.687387670 0.802718870 0.496670220 0.644125950 0.418099580 0.333048390 0.671868290 0.402788620 0.484661710 0.526021670 0.289729500 0.392288270 0.559573040 0.364557520 0.279939440 0.525511370 0.416998310 0.561393880 0.545411220 0.298112620 0.566174330 0.604335170 0.434973350 0.656396720 0.624967040 0.357152510 0.654589320 0.627335860 0.270041990 0.277712830 0.612253750 0.221107800 0.363056550 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) 0.21840714 0.52629468 0.33137958 0.27039065 0.39608867 0.28263930 0.14019030 0.45505147 0.23267099 0.64314110 0.64027045 0.48121458 0.54874474 0.58291601 0.48906767 0.59185792 0.77662202 0.48115040 0.27232413 0.48928249 0.28956494 0.17173586 0.53478354 0.25043052 0.36363080 0.53861933 0.36542794 0.45144256 0.47324360 0.36330774 0.37791135 0.42097973 0.49056611 0.60416646 0.57654814 0.43512658 0.63955931 0.72651473 0.43622881 0.63267078 0.42279362 0.42968204 0.56773981 0.32153477 0.35922336 0.56255947 0.36749717 0.55426779 0.28490461 0.52216627 0.19163509 0.31213018 0.50980932 0.36051510 0.19620919 0.56078696 0.15621320 0.13635701 0.59580998 0.27752433 0.59922617 0.58436874 0.32533838 0.62245543 0.50087466 0.45753151 0.63509340 0.71537272 0.32584754 0.68707574 0.76784546 0.45193641 0.39780215 0.47498739 0.40723264 0.34889963 0.45912749 0.57590689 0.46916987 0.55555887 0.36328603 0.58729070 0.37096365 0.44811649 0.59797557 0.38633334 0.64091173 0.60266213 0.25877578 0.32171771 0.20680825 0.49767216 0.38985588 0.22629478 0.57711622 0.35553811 0.25942192 0.54249560 0.16095735 0.26522305 0.37305085 0.34844620 0.30210703 0.37703949 0.25587610 0.24361931 0.37903616 0.23792127 0.11367538 0.46126218 0.18263007 0.12464923 0.43735090 0.29487583 0.16258338 0.41521628 0.20909429 0.17766660 0.58374790 0.11289586 0.10795824 0.58339241 0.30354296 0.38008880 0.55841128 0.27566278 0.36275209 0.59733359 0.42679604 0.47698060 0.42310176 0.41796052 0.45473753 0.45428544 0.26695261 0.34661662 0.37199413 0.44993350 0.41768025 0.38712858 0.52926319 0.31735132 0.47569129 0.56453136 0.36500088 0.48965370 0.61961333 0.49612015 0.56731635 0.32478744 0.47307989 0.57692635 0.42438453 0.63778364 0.64099931 0.55398266 0.67704991 0.62139407 0.46896505 0.61200228 0.62607372 0.30206495 0.54774679 0.57380526 0.56123018 0.53024768 0.54209865 0.45727117 0.53203644 0.63104088 0.47351643 0.59111107 0.82703570 0.45171188 0.59389596 0.78220871 0.55407848 0.55975607 0.75256431 0.46596366 0.64311758 0.75275801 0.28791140 0.68738767 0.80271887 0.49667022 0.64412595 0.41809958 0.33304839 0.67186829 0.40278862 0.48466171 0.52602167 0.28972950 0.39228827 0.55957304 0.36455752 0.27993944 0.52551137 0.41699831 0.56139388 0.54541122 0.29811262 0.56617433 0.60433517 0.43497335 0.65639672 0.62496704 0.35715251 0.65458932 0.62733586 0.27004199 0.27771283 0.61225375 0.22110780 0.36305655 position of ions in cartesian coordinates (Angst): 6.55221420 10.52589360 4.97069370 8.11171950 7.92177340 4.23958950 4.20570900 9.10102940 3.49006485 19.29423300 12.80540900 7.21821870 16.46234220 11.65832020 7.33601505 17.75573760 15.53244040 7.21725600 8.16972390 9.78564980 4.34347410 5.15207580 10.69567080 3.75645780 10.90892400 10.77238660 5.48141910 13.54327680 9.46487200 5.44961610 11.33734050 8.41959460 7.35849165 18.12499380 11.53096280 6.52689870 19.18677930 14.53029460 6.54343215 18.98012340 8.45587240 6.44523060 17.03219430 6.43069540 5.38835040 16.87678410 7.34994340 8.31401685 8.54713830 10.44332540 2.87452635 9.36390540 10.19618640 5.40772650 5.88627570 11.21573920 2.34319800 4.09071030 11.91619960 4.16286495 17.97678510 11.68737480 4.88007570 18.67366290 10.01749320 6.86297265 19.05280200 14.30745440 4.88771310 20.61227220 15.35690920 6.77904615 11.93406450 9.49974780 6.10848960 10.46698890 9.18254980 8.63860335 14.07509610 11.11117740 5.44929045 17.61872100 7.41927300 6.72174735 17.93926710 7.72666680 9.61367595 18.07986390 5.17551560 4.82576565 6.20424750 9.95344320 5.84783820 6.78884340 11.54232440 5.33307165 7.78265760 10.84991200 2.41436025 7.95669150 7.46101700 5.22669300 9.06321090 7.54078980 3.83814150 7.30857930 7.58072320 3.56881905 3.41026140 9.22524360 2.73945105 3.73947690 8.74701800 4.42313745 4.87750140 8.30432560 3.13641435 5.32999800 11.67495800 1.69343790 3.23874720 11.66784820 4.55314440 11.40266400 11.16822560 4.13494170 10.88256270 11.94667180 6.40194060 14.30941800 8.46203520 6.26940780 13.64212590 9.08570880 4.00428915 10.39849860 7.43988260 6.74900250 12.53040750 7.74257160 7.93894785 9.52053960 9.51382580 8.46797040 10.95002640 9.79307400 9.29419995 14.88360450 11.34632700 4.87181160 14.19239670 11.53852700 6.36576795 19.13350920 12.81998620 8.30973990 20.31149730 12.42788140 7.03447575 18.36006840 12.52147440 4.53097425 16.43240370 11.47610520 8.41845270 15.90743040 10.84197300 6.85906755 15.96109320 12.62081760 7.10274645 17.73333210 16.54071400 6.77567820 17.81687880 15.64417420 8.31117720 16.79268210 15.05128620 6.98945490 19.29352740 15.05516020 4.31867100 20.62163010 16.05437740 7.45005330 19.32377850 8.36199160 4.99572585 20.15604870 8.05577240 7.26992565 15.78065010 5.79459000 5.88432405 16.78719120 7.29115040 4.19909160 15.76534110 8.33996620 8.42090820 16.36233660 5.96225240 8.49261495 18.13005510 8.69946700 9.84595080 18.74901120 7.14305020 9.81883980 18.82007580 5.40083980 4.16569245 18.36761250 4.42215600 5.44584825 -------------------------------------------------------------------------------------------------------- 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 563038. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8006. 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 2404 Maximum index for augmentation-charges 1420 (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) : 0.1450812E+04 (-0.4423466E+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 = 15080.29040560 -Hartree energ DENC = -20596.15785859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.32946968 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.01898948 eigenvalues EBANDS = -1103.48127343 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1450.81170596 eV energy without entropy = 1450.83069544 energy(sigma->0) = 1450.81803579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1223012E+04 (-0.1146749E+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 = 15080.29040560 -Hartree energ DENC = -20596.15785859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.32946968 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04938452 eigenvalues EBANDS = -2326.56126118 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 227.80009221 eV energy without entropy = 227.75070769 energy(sigma->0) = 227.78363071 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5926562E+03 (-0.5891292E+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 = 15080.29040560 -Hartree energ DENC = -20596.15785859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.32946968 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02720484 eigenvalues EBANDS = -2919.19531972 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.85614601 eV energy without entropy = -364.88335085 energy(sigma->0) = -364.86521429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6821320E+02 (-0.6795812E+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 = 15080.29040560 -Hartree energ DENC = -20596.15785859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.32946968 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03885739 eigenvalues EBANDS = -2987.42017697 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.06935070 eV energy without entropy = -433.10820810 energy(sigma->0) = -433.08230317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1490657E+01 (-0.1488110E+01) number of electron 183.9999968 magnetization augmentation part 8.2818407 magnetization Broyden mixing: rms(total) = 0.42646E+01 rms(broyden)= 0.42622E+01 rms(prec ) = 0.44243E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15080.29040560 -Hartree energ DENC = -20596.15785859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.32946968 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03928848 eigenvalues EBANDS = -2988.91126530 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.56000795 eV energy without entropy = -434.59929643 energy(sigma->0) = -434.57310411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4577124E+02 (-0.1484061E+02) number of electron 183.9999970 magnetization augmentation part 6.3821867 magnetization Broyden mixing: rms(total) = 0.20808E+01 rms(broyden)= 0.20800E+01 rms(prec ) = 0.21189E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1507 1.1507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15080.29040560 -Hartree energ DENC = -21024.20082517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.55704369 PAW double counting = 10134.72518179 -9989.23603300 entropy T*S EENTRO = 0.03957459 eigenvalues EBANDS = -2535.20582326 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.78877017 eV energy without entropy = -388.82834476 energy(sigma->0) = -388.80196170 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3434758E+01 (-0.1299268E+01) number of electron 183.9999970 magnetization augmentation part 6.0964457 magnetization Broyden mixing: rms(total) = 0.10399E+01 rms(broyden)= 0.10397E+01 rms(prec ) = 0.10649E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2896 1.2896 1.2896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15080.29040560 -Hartree energ DENC = -21166.58426656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.68796828 PAW double counting = 15042.20795180 -14897.43799684 entropy T*S EENTRO = 0.02293702 eigenvalues EBANDS = -2396.78271707 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.35401218 eV energy without entropy = -385.37694920 energy(sigma->0) = -385.36165785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1467662E+01 (-0.1874863E+00) number of electron 183.9999969 magnetization augmentation part 6.1890340 magnetization Broyden mixing: rms(total) = 0.43353E+00 rms(broyden)= 0.43346E+00 rms(prec ) = 0.45381E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4597 2.2433 1.0679 1.0679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15080.29040560 -Hartree energ DENC = -21241.07213802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.68751306 PAW double counting = 17291.78239452 -17147.22861241 entropy T*S EENTRO = 0.05512722 eigenvalues EBANDS = -2324.64274568 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.88635012 eV energy without entropy = -383.94147733 energy(sigma->0) = -383.90472585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5143497E+00 (-0.1656904E+00) number of electron 183.9999969 magnetization augmentation part 6.1668082 magnetization Broyden mixing: rms(total) = 0.11906E+00 rms(broyden)= 0.11888E+00 rms(prec ) = 0.13901E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3130 2.3354 1.0708 1.0708 0.7750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15080.29040560 -Hartree energ DENC = -21323.03635379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.67894412 PAW double counting = 18926.63523237 -18782.37396389 entropy T*S EENTRO = 0.02786712 eigenvalues EBANDS = -2245.83583758 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37200045 eV energy without entropy = -383.39986757 energy(sigma->0) = -383.38128949 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7638056E-01 (-0.1976300E-01) number of electron 183.9999969 magnetization augmentation part 6.1549517 magnetization Broyden mixing: rms(total) = 0.95688E-01 rms(broyden)= 0.95611E-01 rms(prec ) = 0.11170E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1842 2.3022 1.1360 0.9263 0.7782 0.7782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15080.29040560 -Hartree energ DENC = -21344.16107007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.34130473 PAW double counting = 19071.70139951 -18927.43357993 entropy T*S EENTRO = 0.03052654 eigenvalues EBANDS = -2225.30631187 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29561989 eV energy without entropy = -383.32614644 energy(sigma->0) = -383.30579541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2379476E-01 (-0.1261069E-01) number of electron 183.9999969 magnetization augmentation part 6.1501772 magnetization Broyden mixing: rms(total) = 0.76633E-01 rms(broyden)= 0.76523E-01 rms(prec ) = 0.93244E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1892 2.2295 1.4100 1.0931 1.0931 0.8711 0.4382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15080.29040560 -Hartree energ DENC = -21352.90168088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.46683961 PAW double counting = 19054.92271983 -18910.61658351 entropy T*S EENTRO = 0.03938332 eigenvalues EBANDS = -2216.71461470 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27182513 eV energy without entropy = -383.31120846 energy(sigma->0) = -383.28495291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.3669259E-01 (-0.7791600E-02) number of electron 183.9999969 magnetization augmentation part 6.1522695 magnetization Broyden mixing: rms(total) = 0.50219E-01 rms(broyden)= 0.50112E-01 rms(prec ) = 0.63962E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2178 2.0953 2.0953 1.0507 1.0507 0.9181 0.9181 0.3964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15080.29040560 -Hartree energ DENC = -21368.42084429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70332347 PAW double counting = 19036.98692833 -18892.62183153 entropy T*S EENTRO = 0.04889645 eigenvalues EBANDS = -2201.46371616 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23513254 eV energy without entropy = -383.28402899 energy(sigma->0) = -383.25143135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1740703E-01 (-0.1795879E-02) number of electron 183.9999969 magnetization augmentation part 6.1487893 magnetization Broyden mixing: rms(total) = 0.31939E-01 rms(broyden)= 0.31917E-01 rms(prec ) = 0.44854E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3151 2.4823 2.4823 1.1439 1.1439 0.9267 0.9754 0.9754 0.3907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15080.29040560 -Hartree energ DENC = -21384.10659077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.98475675 PAW double counting = 19034.28334215 -18889.88740164 entropy T*S EENTRO = 0.05180059 eigenvalues EBANDS = -2186.07574377 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21772550 eV energy without entropy = -383.26952609 energy(sigma->0) = -383.23499237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5806492E-04 (-0.4989075E-02) number of electron 183.9999968 magnetization augmentation part 6.1444809 magnetization Broyden mixing: rms(total) = 0.70852E-01 rms(broyden)= 0.70703E-01 rms(prec ) = 0.80131E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1996 2.5420 2.5420 0.9886 0.9886 1.1154 1.1154 0.8777 0.3909 0.2357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15080.29040560 -Hartree energ DENC = -21401.61182139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23303645 PAW double counting = 19012.17577827 -18867.74765930 entropy T*S EENTRO = 0.04919349 eigenvalues EBANDS = -2168.84830615 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21766744 eV energy without entropy = -383.26686093 energy(sigma->0) = -383.23406527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.6040706E-02 (-0.1008527E-02) number of electron 183.9999969 magnetization augmentation part 6.1455051 magnetization Broyden mixing: rms(total) = 0.31119E-01 rms(broyden)= 0.31034E-01 rms(prec ) = 0.38290E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1557 2.5802 2.5802 1.0667 1.0667 1.0953 1.0953 0.7440 0.6020 0.3767 0.3500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15080.29040560 -Hartree energ DENC = -21403.87233562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26157143 PAW double counting = 19008.86681802 -18864.43331142 entropy T*S EENTRO = 0.05000383 eigenvalues EBANDS = -2166.61648418 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21162673 eV energy without entropy = -383.26163057 energy(sigma->0) = -383.22829468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5361203E-02 (-0.1377333E-02) number of electron 183.9999969 magnetization augmentation part 6.1452265 magnetization Broyden mixing: rms(total) = 0.29219E-01 rms(broyden)= 0.29086E-01 rms(prec ) = 0.35732E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1793 3.1075 2.5149 1.0163 1.0163 1.1681 1.1681 1.0581 0.7962 0.4059 0.3603 0.3603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15080.29040560 -Hartree energ DENC = -21409.56677391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32501883 PAW double counting = 19004.13432224 -18859.69686998 entropy T*S EENTRO = 0.05175966 eigenvalues EBANDS = -2160.99655597 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21698794 eV energy without entropy = -383.26874759 energy(sigma->0) = -383.23424116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.4154483E-02 (-0.7176223E-03) number of electron 183.9999969 magnetization augmentation part 6.1441839 magnetization Broyden mixing: rms(total) = 0.20537E-01 rms(broyden)= 0.20446E-01 rms(prec ) = 0.25559E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1863 3.3444 2.5009 1.2518 1.2518 1.0634 1.0634 0.9704 0.8938 0.8938 0.3924 0.3046 0.3046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15080.29040560 -Hartree energ DENC = -21418.13790556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42309790 PAW double counting = 18997.32489867 -18852.87669886 entropy T*S EENTRO = 0.04992191 eigenvalues EBANDS = -2152.53656768 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22114242 eV energy without entropy = -383.27106433 energy(sigma->0) = -383.23778306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6508169E-02 (-0.3277689E-03) number of electron 183.9999969 magnetization augmentation part 6.1447307 magnetization Broyden mixing: rms(total) = 0.10045E-01 rms(broyden)= 0.10035E-01 rms(prec ) = 0.13998E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2676 4.0992 2.5171 1.5814 0.9889 0.9889 1.1780 1.1780 1.0718 1.0718 0.7889 0.3919 0.3115 0.3115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15080.29040560 -Hartree energ DENC = -21423.33169224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45774675 PAW double counting = 18989.43550787 -18844.98343034 entropy T*S EENTRO = 0.05040984 eigenvalues EBANDS = -2147.38830367 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22765059 eV energy without entropy = -383.27806043 energy(sigma->0) = -383.24445387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1083027E-01 (-0.2965913E-03) number of electron 183.9999969 magnetization augmentation part 6.1440328 magnetization Broyden mixing: rms(total) = 0.92243E-02 rms(broyden)= 0.91940E-02 rms(prec ) = 0.11079E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3899 5.3233 2.5334 2.3095 1.0407 1.0407 1.1172 1.1172 1.1123 1.0666 1.0666 0.7159 0.3919 0.3117 0.3117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15080.29040560 -Hartree energ DENC = -21431.38162757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50574425 PAW double counting = 18977.24850895 -18832.79228900 entropy T*S EENTRO = 0.05085572 eigenvalues EBANDS = -2139.40178440 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23848086 eV energy without entropy = -383.28933658 energy(sigma->0) = -383.25543276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.9537298E-02 (-0.2272610E-03) number of electron 183.9999969 magnetization augmentation part 6.1435848 magnetization Broyden mixing: rms(total) = 0.14066E-01 rms(broyden)= 0.14055E-01 rms(prec ) = 0.15615E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3461 5.4123 2.4760 2.4760 1.1596 1.1596 0.9803 0.9803 1.1046 1.1046 1.0574 0.6332 0.6332 0.3917 0.3113 0.3113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15080.29040560 -Hartree energ DENC = -21435.76586637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52518209 PAW double counting = 18976.56180647 -18832.10611143 entropy T*S EENTRO = 0.05135922 eigenvalues EBANDS = -2135.04649933 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24801816 eV energy without entropy = -383.29937737 energy(sigma->0) = -383.26513789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3185623E-02 (-0.4784640E-04) number of electron 183.9999969 magnetization augmentation part 6.1437670 magnetization Broyden mixing: rms(total) = 0.74015E-02 rms(broyden)= 0.73935E-02 rms(prec ) = 0.83205E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4203 5.8465 2.6344 2.6344 1.4574 1.4574 1.0061 1.0061 1.0732 1.0732 0.8914 0.8914 0.9818 0.7561 0.3918 0.3114 0.3114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15080.29040560 -Hartree energ DENC = -21436.15858483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51918561 PAW double counting = 18979.22604422 -18834.77040816 entropy T*S EENTRO = 0.05106332 eigenvalues EBANDS = -2134.65061513 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25120378 eV energy without entropy = -383.30226710 energy(sigma->0) = -383.26822489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5326738E-02 (-0.1071196E-03) number of electron 183.9999969 magnetization augmentation part 6.1440416 magnetization Broyden mixing: rms(total) = 0.58499E-02 rms(broyden)= 0.58085E-02 rms(prec ) = 0.65575E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4547 6.7134 2.9714 2.3857 1.4712 1.2612 1.2612 0.9594 0.9594 1.1249 1.1249 0.9235 0.9235 0.8446 0.7900 0.3918 0.3114 0.3114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15080.29040560 -Hartree energ DENC = -21437.14276312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51326866 PAW double counting = 18984.90794011 -18840.45189422 entropy T*S EENTRO = 0.05071077 eigenvalues EBANDS = -2133.66590391 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25653052 eV energy without entropy = -383.30724129 energy(sigma->0) = -383.27343411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2337596E-02 (-0.1285553E-04) number of electron 183.9999969 magnetization augmentation part 6.1439839 magnetization Broyden mixing: rms(total) = 0.44272E-02 rms(broyden)= 0.44266E-02 rms(prec ) = 0.49006E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4668 6.9243 3.1679 2.2936 1.7393 1.3432 1.3432 0.9913 0.9913 1.1167 1.1167 0.9906 0.9906 0.7871 0.7959 0.7959 0.3918 0.3114 0.3114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15080.29040560 -Hartree energ DENC = -21437.60726235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50638250 PAW double counting = 18983.32997717 -18838.87307256 entropy T*S EENTRO = 0.05078800 eigenvalues EBANDS = -2133.19779207 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25886811 eV energy without entropy = -383.30965611 energy(sigma->0) = -383.27579744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1992647E-02 (-0.1517205E-04) number of electron 183.9999969 magnetization augmentation part 6.1439207 magnetization Broyden mixing: rms(total) = 0.16267E-02 rms(broyden)= 0.16163E-02 rms(prec ) = 0.19001E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5395 7.3071 3.8844 2.2093 2.2093 1.7682 0.9895 0.9895 1.0745 1.0745 1.0665 1.0665 0.9760 0.9760 0.9331 0.9331 0.7791 0.3918 0.3114 0.3114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15080.29040560 -Hartree energ DENC = -21437.83289799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50256479 PAW double counting = 18984.15357297 -18839.69650927 entropy T*S EENTRO = 0.05088177 eigenvalues EBANDS = -2132.97058423 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26086076 eV energy without entropy = -383.31174253 energy(sigma->0) = -383.27782135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1928448E-02 (-0.1085933E-04) number of electron 183.9999969 magnetization augmentation part 6.1437805 magnetization Broyden mixing: rms(total) = 0.92386E-03 rms(broyden)= 0.91558E-03 rms(prec ) = 0.10848E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5749 7.7263 4.2986 2.4696 2.4696 1.3837 1.3837 0.9804 0.9804 0.9763 0.9763 1.0849 1.0849 1.0886 1.0886 0.8549 0.8549 0.7821 0.3918 0.3114 0.3114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15080.29040560 -Hartree energ DENC = -21438.06498759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50033835 PAW double counting = 18986.02385360 -18841.56736746 entropy T*S EENTRO = 0.05080980 eigenvalues EBANDS = -2132.73754710 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26278921 eV energy without entropy = -383.31359900 energy(sigma->0) = -383.27972581 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.6231559E-03 (-0.1938901E-05) number of electron 183.9999969 magnetization augmentation part 6.1437003 magnetization Broyden mixing: rms(total) = 0.80307E-03 rms(broyden)= 0.80157E-03 rms(prec ) = 0.91806E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6106 8.0138 4.4887 2.4598 2.4598 1.7683 1.7683 0.9878 0.9878 1.1564 1.1564 1.0066 1.0066 1.0027 1.0027 0.9926 0.8876 0.8876 0.7753 0.3918 0.3114 0.3114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15080.29040560 -Hartree energ DENC = -21438.16635596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50032944 PAW double counting = 18986.17634515 -18841.71976645 entropy T*S EENTRO = 0.05077346 eigenvalues EBANDS = -2132.63684919 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26341236 eV energy without entropy = -383.31418583 energy(sigma->0) = -383.28033685 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4182030E-03 (-0.1645608E-05) number of electron 183.9999969 magnetization augmentation part 6.1437489 magnetization Broyden mixing: rms(total) = 0.28965E-03 rms(broyden)= 0.28914E-03 rms(prec ) = 0.37307E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6746 8.3236 5.2601 2.9302 2.4607 2.2928 1.3538 1.3538 0.9879 0.9879 1.2004 1.2004 1.0083 1.0083 1.0122 1.0122 0.9209 0.8682 0.8682 0.7770 0.3918 0.3114 0.3114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15080.29040560 -Hartree energ DENC = -21438.19863335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49958525 PAW double counting = 18985.64390208 -18841.18726320 entropy T*S EENTRO = 0.05080538 eigenvalues EBANDS = -2132.60433792 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26383057 eV energy without entropy = -383.31463595 energy(sigma->0) = -383.28076569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2317267E-03 (-0.9284047E-06) number of electron 183.9999969 magnetization augmentation part 6.1437564 magnetization Broyden mixing: rms(total) = 0.31172E-03 rms(broyden)= 0.31078E-03 rms(prec ) = 0.35115E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6701 8.4822 5.3522 3.0164 2.5163 1.8129 1.8129 1.5731 0.9887 0.9887 1.1943 1.1943 1.0037 1.0037 1.0427 1.0427 0.9330 0.9330 0.8595 0.8595 0.7886 0.3918 0.3114 0.3114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15080.29040560 -Hartree energ DENC = -21438.22083313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49956514 PAW double counting = 18985.46887643 -18841.01229192 entropy T*S EENTRO = 0.05081725 eigenvalues EBANDS = -2132.58230726 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26406229 eV energy without entropy = -383.31487955 energy(sigma->0) = -383.28100138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.5311832E-04 (-0.2117271E-06) number of electron 183.9999969 magnetization augmentation part 6.1437503 magnetization Broyden mixing: rms(total) = 0.18293E-03 rms(broyden)= 0.18289E-03 rms(prec ) = 0.21243E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7125 8.5593 5.8534 3.3189 2.5981 2.1107 2.1107 1.2890 1.2890 0.9877 0.9877 1.2499 1.2499 1.0153 1.0153 0.9864 0.9864 1.0587 0.8614 0.8614 0.9149 0.7819 0.3918 0.3114 0.3114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15080.29040560 -Hartree energ DENC = -21438.23095522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49955286 PAW double counting = 18985.45899736 -18841.00240667 entropy T*S EENTRO = 0.05080736 eigenvalues EBANDS = -2132.57222229 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26411541 eV energy without entropy = -383.31492277 energy(sigma->0) = -383.28105120 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.6297858E-04 (-0.2709600E-06) number of electron 183.9999969 magnetization augmentation part 6.1437365 magnetization Broyden mixing: rms(total) = 0.14997E-03 rms(broyden)= 0.14992E-03 rms(prec ) = 0.16894E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6943 8.6542 5.9581 3.4232 2.4822 2.1737 1.9756 1.3478 1.3478 0.9882 0.9882 1.2811 1.2811 1.0016 1.0016 1.0424 1.0424 0.9319 0.9319 0.9207 0.8931 0.8931 0.7834 0.3918 0.3114 0.3114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15080.29040560 -Hartree energ DENC = -21438.24112784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49960184 PAW double counting = 18985.36984691 -18840.91330849 entropy T*S EENTRO = 0.05080909 eigenvalues EBANDS = -2132.56211109 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26417839 eV energy without entropy = -383.31498747 energy(sigma->0) = -383.28111475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1097203E-04 (-0.7454275E-07) number of electron 183.9999969 magnetization augmentation part 6.1437349 magnetization Broyden mixing: rms(total) = 0.85943E-04 rms(broyden)= 0.85373E-04 rms(prec ) = 0.10113E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7110 8.6976 6.0345 3.6985 2.4288 2.4288 1.8941 1.5253 1.5253 1.4019 1.4019 0.9866 0.9866 1.0057 1.0057 1.1219 1.1219 0.9713 0.9713 0.9020 0.9020 0.8418 0.8418 0.7770 0.3918 0.3114 0.3114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15080.29040560 -Hartree energ DENC = -21438.24177232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49949618 PAW double counting = 18985.37178926 -18840.91523335 entropy T*S EENTRO = 0.05080838 eigenvalues EBANDS = -2132.56138871 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26418936 eV energy without entropy = -383.31499774 energy(sigma->0) = -383.28112549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.2006406E-04 (-0.9871775E-07) number of electron 183.9999969 magnetization augmentation part 6.1437566 magnetization Broyden mixing: rms(total) = 0.15721E-03 rms(broyden)= 0.15710E-03 rms(prec ) = 0.16800E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7413 8.7622 6.5981 4.1471 2.8040 2.3331 2.3331 1.5233 1.5233 1.2824 1.2824 0.9875 0.9875 1.0117 1.0117 1.0106 1.0106 1.1055 1.1055 0.8863 0.8863 0.9265 0.8513 0.8513 0.7805 0.3918 0.3114 0.3114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15080.29040560 -Hartree energ DENC = -21438.24603726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49942725 PAW double counting = 18985.36328745 -18840.90670086 entropy T*S EENTRO = 0.05081053 eigenvalues EBANDS = -2132.55710773 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26420943 eV energy without entropy = -383.31501996 energy(sigma->0) = -383.28114627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.8506915E-05 (-0.3511559E-07) number of electron 183.9999969 magnetization augmentation part 6.1437566 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15080.29040560 -Hartree energ DENC = -21438.24975665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49948646 PAW double counting = 18985.36859064 -18840.91203360 entropy T*S EENTRO = 0.05080935 eigenvalues EBANDS = -2132.55342532 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26421793 eV energy without entropy = -383.31502728 energy(sigma->0) = -383.28115438 -------------------------------------------------------------------------------------------------------- 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 -57.5554 2 -57.3975 3 -57.9477 4 -57.6490 5 -57.5281 6 -58.0518 7 -93.0295 8 -93.4969 9 -93.0048 10 -92.7491 11 -92.7561 12 -93.1603 13 -93.6007 14 -93.1333 15 -92.8236 16 -92.7698 17 -79.3379 18 -79.6702 19 -80.4105 20 -80.2230 21 -79.5904 22 -79.8209 23 -80.5285 24 -80.3104 25 -71.9507 26 -72.2151 27 -72.1742 28 -71.9319 29 -72.1551 30 -72.3099 31 -41.6761 32 -41.5809 33 -43.3824 34 -41.1941 35 -41.1493 36 -41.2563 37 -41.7466 38 -41.7808 39 -41.7146 40 -44.7265 41 -44.6632 42 -39.6944 43 -39.7150 44 -39.7214 45 -39.6915 46 -39.7200 47 -39.8006 48 -42.9133 49 -42.9276 50 -42.8151 51 -42.9072 52 -41.8182 53 -41.7425 54 -43.5928 55 -41.4340 56 -41.4301 57 -41.4675 58 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-11.2272 2.00000 37 -10.5733 2.00000 38 -10.5094 2.00000 39 -10.2990 2.00000 40 -10.1573 2.00000 41 -10.0579 2.00000 42 -9.9045 2.00000 43 -9.8882 2.00000 44 -9.7630 2.00000 45 -9.6754 2.00000 46 -9.6630 2.00000 47 -9.5597 2.00000 48 -9.5257 2.00000 49 -9.4395 2.00000 50 -9.4031 2.00000 51 -9.3199 2.00000 52 -9.2319 2.00000 53 -9.1429 2.00000 54 -9.0608 2.00000 55 -9.0569 2.00000 56 -8.8930 2.00000 57 -8.8493 2.00000 58 -8.6762 2.00000 59 -8.6365 2.00000 60 -8.6130 2.00000 61 -8.4966 2.00000 62 -8.4172 2.00000 63 -8.2005 2.00000 64 -8.1633 2.00000 65 -8.1519 2.00000 66 -8.0402 2.00000 67 -7.9084 2.00000 68 -7.8909 2.00000 69 -7.8583 2.00000 70 -7.7674 2.00000 71 -7.5392 2.00000 72 -7.4662 2.00000 73 -7.4497 2.00000 74 -7.3330 2.00000 75 -7.2093 2.00000 76 -7.1344 2.00000 77 -7.0528 2.00000 78 -7.0037 2.00000 79 -6.8939 2.00000 80 -6.8239 2.00000 81 -6.8147 2.00000 82 -6.7032 2.00000 83 -6.6921 2.00000 84 -6.5220 2.00000 85 -6.1139 2.00000 86 -6.0528 2.00000 87 -5.9041 2.00000 88 -5.8491 2.00002 89 -5.3986 2.06666 90 -5.3772 2.05190 91 -5.3411 1.99365 92 -5.3069 1.88776 93 -0.8360 -0.00000 94 -0.7486 -0.00000 95 -0.3912 -0.00000 96 -0.2849 -0.00000 97 -0.1907 -0.00000 98 -0.1080 -0.00000 99 -0.0319 -0.00000 100 0.0158 -0.00000 101 0.1643 0.00000 102 0.2554 0.00000 103 0.2727 0.00000 104 0.3460 0.00000 105 0.3894 0.00000 106 0.4142 0.00000 107 0.5212 0.00000 108 0.5585 0.00000 109 0.5785 0.00000 110 0.6245 0.00000 111 0.6663 0.00000 112 0.6787 0.00000 113 0.6981 0.00000 114 0.7174 0.00000 115 0.7625 0.00000 116 0.7979 0.00000 117 0.8131 0.00000 118 0.8296 0.00000 119 0.8520 0.00000 120 0.8773 0.00000 121 0.9132 0.00000 122 0.9297 0.00000 123 0.9674 0.00000 124 1.0626 0.00000 125 1.0788 0.00000 126 1.0880 0.00000 127 1.1112 0.00000 128 1.1519 0.00000 129 1.1778 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 -0.002 -0.006 -0.014 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 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.432 -0.004 -0.006 8.443 -0.003 0.005 -18.657 0.005 -0.010 -0.010 -0.014 -0.003 8.438 -0.002 0.005 -18.648 0.003 0.004 0.005 0.005 -0.002 8.432 -0.010 0.003 -18.635 total augmentation occupancy for first ion, spin component: 1 7.251 -3.072 0.100 0.202 -0.036 0.015 0.031 -0.006 -3.072 1.329 -0.076 -0.159 0.035 -0.008 -0.017 0.004 0.100 -0.076 1.590 -0.000 -0.005 0.137 -0.003 0.005 0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.036 0.035 -0.005 0.001 1.600 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 4856.90149 4478.11762 5745.25852 695.09881 -471.49357 1255.41780 Hartree 6816.86175 6609.65689 8011.73709 601.22148 -401.24417 1212.52930 E(xc) -723.98101 -724.40186 -724.18154 0.22668 -0.29668 -0.02691 Local -13663.16813-13077.54366-15726.58157 -1290.29723 851.80026 -2471.28170 n-local -65.32149 -62.04579 -64.08581 -0.39826 -0.09917 -1.95043 augment 10.85705 10.14603 10.03465 -0.33823 1.41882 0.00233 Kinetic 2747.52566 2742.56460 2724.07731 -4.04214 20.24982 6.71346 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -7.5619411 -10.7434338 -10.9785986 1.4711052 0.3353119 1.4038568 in kB -1.3461745 -1.9125429 -1.9544069 0.2618857 0.0596921 0.2499142 external PRESSURE = -1.7377081 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 -.310E+02 -.107E+03 -.102E+03 0.296E+02 0.103E+03 -.118E+01 0.137E+01 0.328E+01 -.186E-04 -.244E-04 0.250E-04 0.619E+02 0.184E+03 0.281E+02 -.616E+02 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-.300E+02 -.573E+02 -.567E+02 0.312E+02 0.640E+02 0.584E+02 -.127E+01 -.683E+01 -.171E+01 0.303E-04 0.169E-03 0.204E-04 -.772E+02 0.578E+02 -.458E+02 0.827E+02 -.619E+02 0.473E+02 -.562E+01 0.412E+01 -.152E+01 0.142E-03 -.960E-04 -.605E-06 -.715E+02 0.120E+02 0.650E+02 0.767E+02 -.105E+02 -.698E+02 -.517E+01 -.156E+01 0.476E+01 -.818E-04 0.294E-05 0.859E-04 -.362E+02 0.839E+02 -.328E+02 0.382E+02 -.893E+02 0.372E+02 -.196E+01 0.538E+01 -.433E+01 -.416E-04 0.108E-03 -.562E-04 ----------------------------------------------------------------------------------------------- 0.352E+02 -.562E+02 -.324E+02 0.568E-13 0.242E-12 0.433E-12 -.353E+02 0.561E+02 0.324E+02 0.553E-03 -.807E-03 -.188E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.55221 10.52589 4.97069 -0.006331 0.000322 -0.008052 8.11172 7.92177 4.23959 0.001182 -0.008010 0.008449 4.20571 9.10103 3.49006 0.006106 0.008769 0.001615 19.29423 12.80541 7.21822 0.068877 -0.037983 0.017213 16.46234 11.65832 7.33602 -0.122774 0.112431 -0.082389 17.75574 15.53244 7.21726 -0.000525 -0.007623 -0.002893 8.16972 9.78565 4.34347 -0.038470 -0.004321 -0.019181 5.15208 10.69567 3.75646 -0.010893 -0.003421 0.002951 10.90892 10.77239 5.48142 -0.002910 -0.030105 -0.000600 13.54328 9.46487 5.44962 -0.043101 -0.044302 -0.162857 11.33734 8.41959 7.35849 0.019114 0.057422 -0.019914 18.12499 11.53096 6.52690 -0.044618 -0.035809 -0.009554 19.18678 14.53029 6.54343 0.044929 -0.014659 -0.008761 18.98012 8.45587 6.44523 0.033327 0.078382 0.089609 17.03219 6.43070 5.38835 0.050304 0.037962 0.078452 16.87678 7.34994 8.31402 0.032057 0.034283 0.089484 8.54714 10.44333 2.87453 -0.015242 -0.000612 -0.025808 9.36391 10.19619 5.40773 -0.021337 0.032566 0.026834 5.88628 11.21574 2.34320 -0.021983 0.023681 -0.023974 4.09071 11.91620 4.16286 -0.028226 -0.006991 0.015648 17.97679 11.68737 4.88008 0.007217 0.042863 0.120085 18.67366 10.01749 6.86297 0.111931 -0.017715 -0.003195 19.05280 14.30745 4.88771 0.005097 0.012055 0.014124 20.61227 15.35691 6.77905 0.035868 0.048733 -0.049351 11.93406 9.49975 6.10849 -0.009185 -0.014632 -0.064185 10.46699 9.18255 8.63860 0.034865 -0.036343 -0.026290 14.07510 11.11118 5.44929 -0.017584 -0.098084 -0.014784 17.61872 7.41927 6.72175 -0.030807 -0.078442 -0.155634 17.93927 7.72667 9.61368 0.084873 -0.004493 0.050999 18.07986 5.17552 4.82577 -0.034672 0.033398 0.009990 6.20425 9.95344 5.84784 -0.000369 0.002841 -0.000826 6.78884 11.54232 5.33307 0.001902 -0.001604 -0.003082 7.78266 10.84991 2.41436 0.011607 -0.008594 0.003672 7.95669 7.46102 5.22669 -0.003291 -0.000599 0.002086 9.06321 7.54079 3.83814 -0.000824 -0.000142 0.000745 7.30858 7.58072 3.56882 -0.003874 -0.003795 -0.002443 3.41026 9.22524 2.73945 -0.002903 0.000660 -0.003618 3.73948 8.74702 4.42314 -0.001075 0.003116 0.000052 4.87750 8.30433 3.13641 -0.002320 -0.002410 -0.000747 5.33000 11.67496 1.69344 0.012883 -0.012388 0.022925 3.23875 11.66785 4.55314 0.019757 -0.002613 -0.005713 11.40266 11.16823 4.13494 -0.043061 -0.008105 -0.010117 10.88256 11.94667 6.40194 0.002420 -0.004767 -0.002253 14.30942 8.46204 6.26941 -0.011194 0.118824 -0.081708 13.64213 9.08571 4.00429 -0.096472 -0.121756 0.061236 10.39850 7.43988 6.74900 -0.048304 -0.060840 0.020392 12.53041 7.74257 7.93895 -0.009704 -0.008505 0.010880 9.52054 9.51383 8.46797 -0.017791 0.013772 0.011567 10.95003 9.79307 9.29420 -0.016324 -0.000345 -0.003391 14.88360 11.34633 4.87181 -0.047804 0.044978 -0.079576 14.19240 11.53853 6.36577 -0.099459 0.122113 -0.049428 19.13351 12.81999 8.30974 0.107430 0.031641 0.005910 20.31150 12.42788 7.03448 0.169205 0.089452 0.048513 18.36007 12.52147 4.53097 -0.056889 -0.038005 0.034027 16.43240 11.47611 8.41845 0.175565 0.099532 0.032853 15.90743 10.84197 6.85907 -0.194525 -0.004897 0.132561 15.96109 12.62082 7.10275 0.112356 -0.280417 0.124374 17.73333 16.54071 6.77568 0.002151 0.003476 -0.001451 17.81688 15.64417 8.31118 0.006665 -0.000374 0.000739 16.79268 15.05129 6.98945 0.006133 -0.004530 -0.001726 19.29353 15.05516 4.31867 0.000074 0.012781 -0.028273 20.62163 16.05438 7.45005 0.011712 0.059459 0.035363 19.32378 8.36199 4.99573 0.006534 -0.023345 -0.040788 20.15605 8.05577 7.26993 0.010963 -0.030926 -0.011143 15.78065 5.79459 5.88432 -0.020626 -0.016769 0.003621 16.78719 7.29115 4.19909 -0.003383 0.014895 -0.024086 15.76534 8.33997 8.42091 0.002905 -0.009875 0.003130 16.36234 5.96225 8.49261 -0.003983 -0.019557 -0.006551 18.13006 8.69947 9.84595 -0.010216 -0.070122 -0.015781 18.74901 7.14305 9.81884 -0.065903 0.059319 -0.018315 18.82008 5.40084 4.16569 0.011117 -0.002536 -0.014018 18.36761 4.42216 5.44585 0.001825 -0.018366 0.002359 ----------------------------------------------------------------------------------- total drift: -0.029356 -0.023605 -0.028517 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.2642179327 eV energy without entropy= -383.3150272849 energy(sigma->0) = -383.28115438 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.492 0.013 2.177 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.673 1.503 0.013 2.189 5 0.674 1.513 0.017 2.204 6 0.671 1.504 0.017 2.193 7 0.667 0.961 0.334 1.962 8 0.672 0.958 0.318 1.948 9 0.678 0.960 0.266 1.905 10 0.681 0.986 0.237 1.904 11 0.679 0.982 0.235 1.897 12 0.667 0.970 0.341 1.979 13 0.672 0.961 0.320 1.954 14 0.674 0.967 0.275 1.915 15 0.679 0.980 0.234 1.893 16 0.680 0.981 0.238 1.898 17 1.244 2.950 0.010 4.204 18 1.236 2.972 0.005 4.213 19 1.242 2.953 0.010 4.204 20 1.245 2.944 0.010 4.199 21 1.244 2.945 0.010 4.199 22 1.234 2.979 0.004 4.218 23 1.242 2.953 0.010 4.204 24 1.245 2.946 0.011 4.201 25 0.974 2.196 0.006 3.176 26 0.963 2.234 0.014 3.212 27 0.973 2.224 0.015 3.212 28 0.975 2.195 0.006 3.175 29 0.961 2.239 0.014 3.214 30 0.964 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 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 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 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.150 0.001 0.000 0.151 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.162 0.004 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.162 0.002 0.000 0.165 57 0.160 0.002 0.000 0.163 58 0.161 0.002 0.000 0.164 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 0.162 63 0.152 0.001 0.000 0.153 64 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.152 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.153 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 0.165 -------------------------------------------------- tot 33.12 55.80 3.04 91.95 total amount of memory used by VASP MPI-rank0 563038. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8006. 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): 738.069 User time (sec): 647.834 System time (sec): 90.235 Elapsed time (sec): 737.912 Maximum memory used (kb): 1305364. Average memory used (kb): N/A Minor page faults: 403202 Major page faults: 0 Voluntary context switches: 13371