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 14:09:55 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 0.203 0.529 0.306- 31 1.10 32 1.11 8 1.86 7 1.88 2 0.255 0.399 0.257- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.124 0.458 0.207- 38 1.10 37 1.10 39 1.10 8 1.88 4 0.658 0.636 0.507- 52 1.10 53 1.10 13 1.86 12 1.89 5 0.561 0.579 0.508- 55 1.10 56 1.10 57 1.10 12 1.86 6 0.608 0.774 0.507- 58 1.10 60 1.10 59 1.10 13 1.87 7 0.256 0.492 0.264- 17 1.66 18 1.66 2 1.87 1 1.88 8 0.156 0.538 0.225- 20 1.68 19 1.68 1 1.86 3 1.88 9 0.348 0.542 0.340- 43 1.49 42 1.49 18 1.66 25 1.76 10 0.437 0.477 0.341- 44 1.50 45 1.50 27 1.73 25 1.75 11 0.362 0.424 0.465- 47 1.48 46 1.48 26 1.72 25 1.76 12 0.618 0.573 0.459- 22 1.65 21 1.65 5 1.86 4 1.89 13 0.655 0.723 0.462- 24 1.66 23 1.67 4 1.86 6 1.87 14 0.648 0.420 0.455- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.584 0.318 0.385- 65 1.49 66 1.50 30 1.72 28 1.76 16 0.578 0.365 0.579- 67 1.49 68 1.49 28 1.74 29 1.74 17 0.269 0.526 0.167- 33 0.98 7 1.66 18 0.296 0.513 0.336- 7 1.66 9 1.66 19 0.180 0.564 0.131- 40 0.97 8 1.68 20 0.120 0.599 0.251- 41 0.95 8 1.68 21 0.616 0.581 0.349- 54 0.98 12 1.65 22 0.638 0.498 0.483- 14 1.64 12 1.65 23 0.650 0.713 0.352- 61 0.97 13 1.67 24 0.703 0.764 0.478- 62 0.98 13 1.66 25 0.382 0.478 0.382- 10 1.75 9 1.76 11 1.76 26 0.333 0.462 0.550- 49 1.01 48 1.02 11 1.72 27 0.459 0.557 0.346- 50 1.01 51 1.04 10 1.73 28 0.603 0.368 0.474- 14 1.73 16 1.74 15 1.76 29 0.614 0.384 0.667- 69 1.01 70 1.01 16 1.74 30 0.619 0.256 0.348- 72 1.02 71 1.03 15 1.72 31 0.191 0.500 0.364- 1 1.10 32 0.210 0.580 0.330- 1 1.11 33 0.243 0.545 0.135- 17 0.98 34 0.249 0.376 0.323- 2 1.10 35 0.286 0.380 0.230- 2 1.10 36 0.228 0.382 0.212- 2 1.10 37 0.098 0.464 0.157- 3 1.10 38 0.109 0.440 0.269- 3 1.10 39 0.147 0.418 0.183- 3 1.10 40 0.162 0.586 0.087- 19 0.97 41 0.092 0.587 0.277- 20 0.95 42 0.364 0.561 0.250- 9 1.49 43 0.347 0.600 0.401- 9 1.49 44 0.461 0.425 0.394- 10 1.50 45 0.439 0.460 0.243- 10 1.50 46 0.331 0.375 0.424- 11 1.48 47 0.402 0.390 0.504- 11 1.48 48 0.302 0.479 0.539- 26 1.02 49 0.349 0.492 0.594- 26 1.01 50 0.482 0.572 0.301- 27 1.01 51 0.465 0.579 0.408- 27 1.04 52 0.653 0.638 0.580- 4 1.10 53 0.692 0.617 0.495- 4 1.10 54 0.628 0.624 0.328- 21 0.98 55 0.562 0.569 0.580- 5 1.10 56 0.539 0.542 0.476- 5 1.10 57 0.547 0.629 0.497- 5 1.10 58 0.607 0.824 0.477- 6 1.10 59 0.610 0.779 0.580- 6 1.10 60 0.576 0.749 0.491- 6 1.10 61 0.659 0.750 0.314- 23 0.97 62 0.703 0.799 0.522- 24 0.98 63 0.660 0.415 0.358- 14 1.49 64 0.688 0.400 0.510- 14 1.49 65 0.542 0.286 0.418- 15 1.49 66 0.575 0.362 0.305- 15 1.50 67 0.542 0.415 0.586- 16 1.49 68 0.561 0.296 0.592- 16 1.49 69 0.620 0.432 0.682- 29 1.01 70 0.641 0.354 0.680- 29 1.01 71 0.644 0.267 0.304- 30 1.03 72 0.628 0.218 0.390- 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) 0.202554310 0.529126160 0.306059740 0.254558710 0.399039900 0.256648990 0.124266080 0.457909740 0.206784830 0.657690910 0.636447860 0.506947060 0.561175190 0.579012700 0.507921500 0.607827530 0.773630350 0.507248820 0.256325990 0.492226940 0.263926420 0.155953840 0.537776200 0.225015270 0.347809920 0.541729210 0.339794150 0.437044290 0.476984830 0.340526390 0.362096920 0.423862460 0.464917240 0.618071770 0.572757980 0.458744680 0.655258910 0.722942960 0.462154740 0.648363010 0.419853460 0.454952010 0.583688830 0.318373070 0.385329540 0.578352910 0.364907920 0.578985180 0.269222590 0.526222360 0.166651600 0.296094430 0.512671840 0.335546800 0.180359040 0.563794650 0.130651430 0.119986650 0.598914490 0.250893750 0.615864480 0.581231140 0.349103020 0.637586060 0.497611340 0.483166910 0.650218410 0.712685930 0.351880790 0.702993730 0.763641250 0.478072320 0.382442710 0.478020640 0.381504390 0.333352210 0.462438710 0.549577280 0.458968710 0.557133380 0.346052400 0.603192600 0.368024540 0.474233830 0.614093730 0.383724730 0.667020130 0.618631640 0.255840620 0.348067640 0.190908940 0.500206940 0.364307840 0.210276340 0.580113850 0.330149010 0.243428510 0.545339310 0.135332580 0.249469300 0.376444250 0.322557580 0.286299080 0.380243890 0.229945730 0.227813360 0.382079120 0.212145910 0.097625850 0.463875970 0.156693500 0.108858550 0.439991550 0.269153940 0.146968020 0.418248490 0.183240540 0.161983130 0.586402480 0.087240570 0.092185000 0.587038550 0.277253260 0.364233110 0.561234750 0.249566760 0.346830620 0.600427990 0.401146070 0.461141060 0.424830080 0.393608680 0.439248730 0.459536740 0.243089650 0.330769290 0.375305450 0.424460390 0.401507670 0.390302740 0.503643100 0.301535110 0.478876300 0.539148350 0.349367780 0.492231640 0.593715950 0.481768580 0.571517820 0.300599950 0.464630920 0.578937780 0.407609020 0.653455690 0.637925070 0.580038650 0.691687190 0.617220690 0.495049170 0.628254450 0.623631740 0.327515400 0.561623490 0.568840360 0.579970030 0.539136480 0.542162360 0.475830960 0.546833230 0.629072140 0.497276710 0.607093100 0.823994720 0.477285730 0.609690010 0.779162380 0.580413200 0.575807440 0.749186790 0.491308880 0.658834040 0.749891930 0.313854480 0.703381330 0.799459120 0.522360310 0.660024940 0.415104370 0.358460120 0.687517350 0.399953990 0.509984380 0.541957730 0.286414170 0.417890500 0.575487340 0.361636040 0.305449790 0.541502220 0.414645440 0.586176280 0.561144720 0.295657090 0.592181460 0.620398960 0.431712400 0.682435610 0.640718540 0.354263580 0.680017840 0.643766900 0.267176160 0.303606190 0.628467620 0.218469270 0.389715110 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) 0.20255431 0.52912616 0.30605974 0.25455871 0.39903990 0.25664899 0.12426608 0.45790974 0.20678483 0.65769091 0.63644786 0.50694706 0.56117519 0.57901270 0.50792150 0.60782753 0.77363035 0.50724882 0.25632599 0.49222694 0.26392642 0.15595384 0.53777620 0.22501527 0.34780992 0.54172921 0.33979415 0.43704429 0.47698483 0.34052639 0.36209692 0.42386246 0.46491724 0.61807177 0.57275798 0.45874468 0.65525891 0.72294296 0.46215474 0.64836301 0.41985346 0.45495201 0.58368883 0.31837307 0.38532954 0.57835291 0.36490792 0.57898518 0.26922259 0.52622236 0.16665160 0.29609443 0.51267184 0.33554680 0.18035904 0.56379465 0.13065143 0.11998665 0.59891449 0.25089375 0.61586448 0.58123114 0.34910302 0.63758606 0.49761134 0.48316691 0.65021841 0.71268593 0.35188079 0.70299373 0.76364125 0.47807232 0.38244271 0.47802064 0.38150439 0.33335221 0.46243871 0.54957728 0.45896871 0.55713338 0.34605240 0.60319260 0.36802454 0.47423383 0.61409373 0.38372473 0.66702013 0.61863164 0.25584062 0.34806764 0.19090894 0.50020694 0.36430784 0.21027634 0.58011385 0.33014901 0.24342851 0.54533931 0.13533258 0.24946930 0.37644425 0.32255758 0.28629908 0.38024389 0.22994573 0.22781336 0.38207912 0.21214591 0.09762585 0.46387597 0.15669350 0.10885855 0.43999155 0.26915394 0.14696802 0.41824849 0.18324054 0.16198313 0.58640248 0.08724057 0.09218500 0.58703855 0.27725326 0.36423311 0.56123475 0.24956676 0.34683062 0.60042799 0.40114607 0.46114106 0.42483008 0.39360868 0.43924873 0.45953674 0.24308965 0.33076929 0.37530545 0.42446039 0.40150767 0.39030274 0.50364310 0.30153511 0.47887630 0.53914835 0.34936778 0.49223164 0.59371595 0.48176858 0.57151782 0.30059995 0.46463092 0.57893778 0.40760902 0.65345569 0.63792507 0.58003865 0.69168719 0.61722069 0.49504917 0.62825445 0.62363174 0.32751540 0.56162349 0.56884036 0.57997003 0.53913648 0.54216236 0.47583096 0.54683323 0.62907214 0.49727671 0.60709310 0.82399472 0.47728573 0.60969001 0.77916238 0.58041320 0.57580744 0.74918679 0.49130888 0.65883404 0.74989193 0.31385448 0.70338133 0.79945912 0.52236031 0.66002494 0.41510437 0.35846012 0.68751735 0.39995399 0.50998438 0.54195773 0.28641417 0.41789050 0.57548734 0.36163604 0.30544979 0.54150222 0.41464544 0.58617628 0.56114472 0.29565709 0.59218146 0.62039896 0.43171240 0.68243561 0.64071854 0.35426358 0.68001784 0.64376690 0.26717616 0.30360619 0.62846762 0.21846927 0.38971511 position of ions in cartesian coordinates (Angst): 6.07662930 10.58252320 4.59089610 7.63676130 7.98079800 3.84973485 3.72798240 9.15819480 3.10177245 19.73072730 12.72895720 7.60420590 16.83525570 11.58025400 7.61882250 18.23482590 15.47260700 7.60873230 7.68977970 9.84453880 3.95889630 4.67861520 10.75552400 3.37522905 10.43429760 10.83458420 5.09691225 13.11132870 9.53969660 5.10789585 10.86290760 8.47724920 6.97375860 18.54215310 11.45515960 6.88117020 19.65776730 14.45885920 6.93232110 19.45089030 8.39706920 6.82428015 17.51066490 6.36746140 5.77994310 17.35058730 7.29815840 8.68477770 8.07667770 10.52444720 2.49977400 8.88283290 10.25343680 5.03320200 5.41077120 11.27589300 1.95977145 3.59959950 11.97828980 3.76340625 18.47593440 11.62462280 5.23654530 19.12758180 9.95222680 7.24750365 19.50655230 14.25371860 5.27821185 21.08981190 15.27282500 7.17108480 11.47328130 9.56041280 5.72256585 10.00056630 9.24877420 8.24365920 13.76906130 11.14266760 5.19078600 18.09577800 7.36049080 7.11350745 18.42281190 7.67449460 10.00530195 18.55894920 5.11681240 5.22101460 5.72726820 10.00413880 5.46461760 6.30829020 11.60227700 4.95223515 7.30285530 10.90678620 2.02998870 7.48407900 7.52888500 4.83836370 8.58897240 7.60487780 3.44918595 6.83440080 7.64158240 3.18218865 2.92877550 9.27751940 2.35040250 3.26575650 8.79983100 4.03730910 4.40904060 8.36496980 2.74860810 4.85949390 11.72804960 1.30860855 2.76555000 11.74077100 4.15879890 10.92699330 11.22469500 3.74350140 10.40491860 12.00855980 6.01719105 13.83423180 8.49660160 5.90413020 13.17746190 9.19073480 3.64634475 9.92307870 7.50610900 6.36690585 12.04523010 7.80605480 7.55464650 9.04605330 9.57752600 8.08722525 10.48103340 9.84463280 8.90573925 14.45305740 11.43035640 4.50899925 13.93892760 11.57875560 6.11413530 19.60367070 12.75850140 8.70057975 20.75061570 12.34441380 7.42573755 18.84763350 12.47263480 4.91273100 16.84870470 11.37680720 8.69955045 16.17409440 10.84324720 7.13746440 16.40499690 12.58144280 7.45915065 18.21279300 16.47989440 7.15928595 18.29070030 15.58324760 8.70619800 17.27422320 14.98373580 7.36963320 19.76502120 14.99783860 4.70781720 21.10143990 15.98918240 7.83540465 19.80074820 8.30208740 5.37690180 20.62552050 7.99907980 7.64976570 16.25873190 5.72828340 6.26835750 17.26462020 7.23272080 4.58174685 16.24506660 8.29290880 8.79264420 16.83434160 5.91314180 8.88272190 18.61196880 8.63424800 10.23653415 19.22155620 7.08527160 10.20026760 19.31300700 5.34352320 4.55409285 18.85402860 4.36938540 5.84572665 -------------------------------------------------------------------------------------------------------- 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 563008. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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 2382 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) : 0.1446393E+04 (-0.4418815E+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 = 13800.68407529 -Hartree energ DENC = -19320.67247784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.65906089 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02798838 eigenvalues EBANDS = -1103.15595730 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1446.39264159 eV energy without entropy = 1446.36465322 energy(sigma->0) = 1446.38331213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1222252E+04 (-0.1145166E+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 = 13800.68407529 -Hartree energ DENC = -19320.67247784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.65906089 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03600960 eigenvalues EBANDS = -2325.41600166 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.14061845 eV energy without entropy = 224.10460886 energy(sigma->0) = 224.12861526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5870078E+03 (-0.5835615E+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 = 13800.68407529 -Hartree energ DENC = -19320.67247784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.65906089 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03335815 eigenvalues EBANDS = -2912.42118966 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.86722099 eV energy without entropy = -362.90057915 energy(sigma->0) = -362.87834038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7052274E+02 (-0.7024677E+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 = 13800.68407529 -Hartree energ DENC = -19320.67247784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.65906089 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04079845 eigenvalues EBANDS = -2982.95137210 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.38996314 eV energy without entropy = -433.43076159 energy(sigma->0) = -433.40356262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1574480E+01 (-0.1571978E+01) number of electron 184.0000072 magnetization augmentation part 8.2841688 magnetization Broyden mixing: rms(total) = 0.42549E+01 rms(broyden)= 0.42524E+01 rms(prec ) = 0.44151E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.68407529 -Hartree energ DENC = -19320.67247784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.65906089 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04100938 eigenvalues EBANDS = -2984.52606278 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.96444288 eV energy without entropy = -435.00545226 energy(sigma->0) = -434.97811267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4593882E+02 (-0.1478694E+02) number of electron 184.0000055 magnetization augmentation part 6.3906952 magnetization Broyden mixing: rms(total) = 0.20768E+01 rms(broyden)= 0.20760E+01 rms(prec ) = 0.21154E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1498 1.1498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.68407529 -Hartree energ DENC = -19749.03843060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.96078451 PAW double counting = 10105.70035494 -9960.20295928 entropy T*S EENTRO = 0.05548719 eigenvalues EBANDS = -2530.42664390 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.02562625 eV energy without entropy = -389.08111344 energy(sigma->0) = -389.04412198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3454550E+01 (-0.1375665E+01) number of electron 184.0000052 magnetization augmentation part 6.0975210 magnetization Broyden mixing: rms(total) = 0.10402E+01 rms(broyden)= 0.10400E+01 rms(prec ) = 0.10655E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2852 1.2852 1.2852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.68407529 -Hartree energ DENC = -19891.78860866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.16085264 PAW double counting = 14975.27666174 -14830.49685608 entropy T*S EENTRO = 0.03691136 eigenvalues EBANDS = -2391.68581823 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.57107635 eV energy without entropy = -385.60798770 energy(sigma->0) = -385.58338013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1466385E+01 (-0.2119354E+00) number of electron 184.0000053 magnetization augmentation part 6.1918336 magnetization Broyden mixing: rms(total) = 0.44474E+00 rms(broyden)= 0.44463E+00 rms(prec ) = 0.46544E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4457 2.2082 1.0645 1.0645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.68407529 -Hartree energ DENC = -19964.36448496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.13244420 PAW double counting = 17168.10980455 -17023.53673442 entropy T*S EENTRO = 0.04750186 eigenvalues EBANDS = -2321.41900377 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.10469167 eV energy without entropy = -384.15219353 energy(sigma->0) = -384.12052562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.5354408E+00 (-0.2334821E+00) number of electron 184.0000053 magnetization augmentation part 6.1736354 magnetization Broyden mixing: rms(total) = 0.15459E+00 rms(broyden)= 0.15436E+00 rms(prec ) = 0.17299E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2919 2.3105 1.0555 1.0555 0.7462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.68407529 -Hartree energ DENC = -20044.02119880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.11993912 PAW double counting = 18769.29395037 -18625.00994946 entropy T*S EENTRO = 0.04092977 eigenvalues EBANDS = -2244.91870277 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.56925089 eV energy without entropy = -383.61018066 energy(sigma->0) = -383.58289415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.8154702E-01 (-0.3789988E-01) number of electron 184.0000053 magnetization augmentation part 6.1561358 magnetization Broyden mixing: rms(total) = 0.10895E+00 rms(broyden)= 0.10879E+00 rms(prec ) = 0.12457E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1766 2.2941 1.1492 0.9258 0.7569 0.7569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.68407529 -Hartree energ DENC = -20063.97053514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.80534444 PAW double counting = 18940.92529542 -18796.63878123 entropy T*S EENTRO = 0.03557158 eigenvalues EBANDS = -2225.57037982 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48770387 eV energy without entropy = -383.52327545 energy(sigma->0) = -383.49956106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3309266E-01 (-0.6721641E-02) number of electron 184.0000053 magnetization augmentation part 6.1546982 magnetization Broyden mixing: rms(total) = 0.68388E-01 rms(broyden)= 0.68340E-01 rms(prec ) = 0.84761E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1948 2.2002 1.4831 1.0487 1.0487 0.7621 0.6261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.68407529 -Hartree energ DENC = -20072.63969755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.95434670 PAW double counting = 18935.62103434 -18791.29909758 entropy T*S EENTRO = 0.04142724 eigenvalues EBANDS = -2217.05840524 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45461121 eV energy without entropy = -383.49603845 energy(sigma->0) = -383.46842029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3089799E-01 (-0.4272969E-02) number of electron 184.0000053 magnetization augmentation part 6.1556693 magnetization Broyden mixing: rms(total) = 0.48077E-01 rms(broyden)= 0.48023E-01 rms(prec ) = 0.63787E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1850 2.1790 1.5964 1.1741 1.1741 0.9478 0.6116 0.6116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.68407529 -Hartree energ DENC = -20089.62010642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.23608308 PAW double counting = 18907.90096122 -18763.51565222 entropy T*S EENTRO = 0.05137848 eigenvalues EBANDS = -2200.40215823 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42371322 eV energy without entropy = -383.47509170 energy(sigma->0) = -383.44083938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1004580E-01 (-0.7589130E-02) number of electron 184.0000053 magnetization augmentation part 6.1503345 magnetization Broyden mixing: rms(total) = 0.70530E-01 rms(broyden)= 0.70364E-01 rms(prec ) = 0.82741E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1397 2.1747 2.1747 1.0978 1.0978 0.8487 0.8487 0.5510 0.3239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.68407529 -Hartree energ DENC = -20101.65340152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.46924448 PAW double counting = 18909.02869460 -18764.62254075 entropy T*S EENTRO = 0.04990208 eigenvalues EBANDS = -2188.61134718 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41366742 eV energy without entropy = -383.46356950 energy(sigma->0) = -383.43030145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.8027061E-02 (-0.6871939E-02) number of electron 184.0000053 magnetization augmentation part 6.1506328 magnetization Broyden mixing: rms(total) = 0.54159E-01 rms(broyden)= 0.54007E-01 rms(prec ) = 0.62830E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1319 2.3123 2.3123 1.0694 1.0694 1.0400 1.0400 0.5422 0.5422 0.2589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.68407529 -Hartree energ DENC = -20110.86840573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.60762404 PAW double counting = 18893.37714403 -18748.94778132 entropy T*S EENTRO = 0.04987564 eigenvalues EBANDS = -2179.54987790 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40564036 eV energy without entropy = -383.45551600 energy(sigma->0) = -383.42226557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1087247E-02 (-0.1467827E-02) number of electron 184.0000053 magnetization augmentation part 6.1481655 magnetization Broyden mixing: rms(total) = 0.51369E-01 rms(broyden)= 0.51188E-01 rms(prec ) = 0.61085E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1273 2.4822 2.4822 1.1319 1.1319 1.0582 1.0582 0.6527 0.6527 0.3116 0.3116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.68407529 -Hartree energ DENC = -20118.12576666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.71375087 PAW double counting = 18888.71622763 -18744.27507952 entropy T*S EENTRO = 0.05417643 eigenvalues EBANDS = -2172.41581722 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40672761 eV energy without entropy = -383.46090403 energy(sigma->0) = -383.42478642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.1312150E-02 (-0.1309238E-02) number of electron 184.0000053 magnetization augmentation part 6.1486488 magnetization Broyden mixing: rms(total) = 0.28714E-01 rms(broyden)= 0.28612E-01 rms(prec ) = 0.35695E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1648 3.0243 2.5704 1.0188 1.0188 1.1241 1.1241 0.9965 0.6429 0.6429 0.3251 0.3251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.68407529 -Hartree energ DENC = -20127.45683231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.82646724 PAW double counting = 18872.46700589 -18728.00832730 entropy T*S EENTRO = 0.05087175 eigenvalues EBANDS = -2163.21038161 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40541546 eV energy without entropy = -383.45628721 energy(sigma->0) = -383.42237271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6050451E-02 (-0.6396794E-03) number of electron 184.0000053 magnetization augmentation part 6.1464178 magnetization Broyden mixing: rms(total) = 0.46109E-01 rms(broyden)= 0.45917E-01 rms(prec ) = 0.52304E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1460 3.2135 2.5503 1.1890 1.1890 1.0233 1.0233 1.0550 0.8707 0.4583 0.4583 0.3608 0.3608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.68407529 -Hartree energ DENC = -20137.20276524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.95173181 PAW double counting = 18861.68290044 -18717.21274138 entropy T*S EENTRO = 0.04866638 eigenvalues EBANDS = -2153.60503880 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41146591 eV energy without entropy = -383.46013229 energy(sigma->0) = -383.42768803 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.4619573E-02 (-0.1219116E-02) number of electron 184.0000053 magnetization augmentation part 6.1469095 magnetization Broyden mixing: rms(total) = 0.17184E-01 rms(broyden)= 0.16936E-01 rms(prec ) = 0.20744E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1933 3.8343 2.4773 1.2539 1.2539 1.2483 1.0501 1.0501 0.8533 0.8533 0.4624 0.4624 0.3571 0.3571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.68407529 -Hartree energ DENC = -20141.85164190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.98724952 PAW double counting = 18853.61679636 -18709.14384919 entropy T*S EENTRO = 0.05007893 eigenvalues EBANDS = -2149.00050008 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41608548 eV energy without entropy = -383.46616441 energy(sigma->0) = -383.43277846 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.9674597E-02 (-0.2440048E-03) number of electron 184.0000053 magnetization augmentation part 6.1465501 magnetization Broyden mixing: rms(total) = 0.16957E-01 rms(broyden)= 0.16942E-01 rms(prec ) = 0.19400E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2613 4.2908 2.4872 1.6697 1.6697 1.1156 1.1156 0.9977 0.9977 0.8467 0.8467 0.4534 0.4534 0.3571 0.3571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.68407529 -Hartree energ DENC = -20148.82927220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03965710 PAW double counting = 18845.91495339 -18701.43725679 entropy T*S EENTRO = 0.05031438 eigenvalues EBANDS = -2142.08993684 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42576008 eV energy without entropy = -383.47607446 energy(sigma->0) = -383.44253154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9681045E-02 (-0.1376526E-03) number of electron 184.0000053 magnetization augmentation part 6.1465183 magnetization Broyden mixing: rms(total) = 0.12940E-01 rms(broyden)= 0.12939E-01 rms(prec ) = 0.14700E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3708 5.6088 2.5126 2.5126 1.1931 1.1931 1.1271 1.0425 1.0425 0.9784 0.9784 0.7404 0.4587 0.4587 0.3573 0.3573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.68407529 -Hartree energ DENC = -20153.10187664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05062121 PAW double counting = 18843.68360571 -18699.20471179 entropy T*S EENTRO = 0.05027198 eigenvalues EBANDS = -2137.83913247 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43544112 eV energy without entropy = -383.48571311 energy(sigma->0) = -383.45219845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.7001191E-02 (-0.6992400E-04) number of electron 184.0000053 magnetization augmentation part 6.1458942 magnetization Broyden mixing: rms(total) = 0.72577E-02 rms(broyden)= 0.72328E-02 rms(prec ) = 0.81830E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4006 6.0194 2.7662 2.5651 1.3251 1.3251 1.1685 0.9800 0.9800 1.0619 1.0619 0.7633 0.7633 0.4574 0.4574 0.3573 0.3573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.68407529 -Hartree energ DENC = -20156.17855884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06043375 PAW double counting = 18845.41743484 -18700.93851865 entropy T*S EENTRO = 0.04996624 eigenvalues EBANDS = -2134.77898053 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44244231 eV energy without entropy = -383.49240855 energy(sigma->0) = -383.45909773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4365919E-02 (-0.2785727E-04) number of electron 184.0000053 magnetization augmentation part 6.1457885 magnetization Broyden mixing: rms(total) = 0.50384E-02 rms(broyden)= 0.50215E-02 rms(prec ) = 0.56736E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4094 6.3749 2.9644 2.4809 1.4509 1.4509 1.2003 1.0214 1.0214 1.0714 1.0714 0.7940 0.7940 0.6325 0.4586 0.4586 0.3573 0.3573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.68407529 -Hartree energ DENC = -20156.99983449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05754658 PAW double counting = 18849.95734110 -18705.47885843 entropy T*S EENTRO = 0.04974640 eigenvalues EBANDS = -2133.95853028 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44680823 eV energy without entropy = -383.49655463 energy(sigma->0) = -383.46339037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2450156E-02 (-0.1088912E-04) number of electron 184.0000053 magnetization augmentation part 6.1458910 magnetization Broyden mixing: rms(total) = 0.31671E-02 rms(broyden)= 0.31632E-02 rms(prec ) = 0.36862E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4735 7.1067 3.2291 2.3654 1.6729 1.6729 1.3293 1.1178 1.1178 0.9577 0.9577 0.8762 0.8762 0.8063 0.8063 0.4577 0.4577 0.3573 0.3573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.68407529 -Hartree energ DENC = -20157.36699969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05271832 PAW double counting = 18851.32716994 -18706.84825725 entropy T*S EENTRO = 0.04968894 eigenvalues EBANDS = -2133.58935954 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44925839 eV energy without entropy = -383.49894733 energy(sigma->0) = -383.46582137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2933937E-02 (-0.1403027E-04) number of electron 184.0000053 magnetization augmentation part 6.1459510 magnetization Broyden mixing: rms(total) = 0.12290E-02 rms(broyden)= 0.12132E-02 rms(prec ) = 0.15270E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5069 7.3922 3.5966 2.3691 2.3691 1.3718 1.3718 0.9951 0.9951 1.0914 1.0914 1.0613 0.8665 0.8665 0.7818 0.7818 0.4577 0.4577 0.3573 0.3573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.68407529 -Hartree energ DENC = -20157.72295552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04544204 PAW double counting = 18852.49218961 -18708.01249544 entropy T*S EENTRO = 0.04953215 eigenvalues EBANDS = -2133.22968604 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45219233 eV energy without entropy = -383.50172447 energy(sigma->0) = -383.46870304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1613931E-02 (-0.7617518E-05) number of electron 184.0000053 magnetization augmentation part 6.1458534 magnetization Broyden mixing: rms(total) = 0.37206E-02 rms(broyden)= 0.37131E-02 rms(prec ) = 0.41226E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5567 7.7007 4.0216 2.4767 2.4767 1.5724 1.5724 1.1730 1.1730 0.9727 0.9727 0.9322 0.9322 1.0031 0.8893 0.8893 0.7456 0.4578 0.4578 0.3573 0.3573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.68407529 -Hartree energ DENC = -20157.85227207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04296440 PAW double counting = 18853.68423877 -18709.20443882 entropy T*S EENTRO = 0.04937672 eigenvalues EBANDS = -2133.09945615 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45380626 eV energy without entropy = -383.50318298 energy(sigma->0) = -383.47026517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.9904407E-03 (-0.4560900E-05) number of electron 184.0000053 magnetization augmentation part 6.1458050 magnetization Broyden mixing: rms(total) = 0.70288E-03 rms(broyden)= 0.67812E-03 rms(prec ) = 0.79782E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5891 7.9480 4.5727 2.5666 2.5666 1.7752 1.4261 1.4261 1.2601 0.9915 0.9915 1.0298 0.8784 0.8784 0.9132 0.9132 0.8388 0.7646 0.4578 0.4578 0.3573 0.3573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.68407529 -Hartree energ DENC = -20157.92906996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04164639 PAW double counting = 18853.17634875 -18708.69674464 entropy T*S EENTRO = 0.04954252 eigenvalues EBANDS = -2133.02230064 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45479670 eV energy without entropy = -383.50433922 energy(sigma->0) = -383.47131087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.3870312E-03 (-0.2320367E-05) number of electron 184.0000053 magnetization augmentation part 6.1457820 magnetization Broyden mixing: rms(total) = 0.11836E-02 rms(broyden)= 0.11775E-02 rms(prec ) = 0.12928E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5878 8.1571 4.8588 2.6385 2.6385 1.4450 1.4450 1.4213 1.2443 1.2443 1.0386 1.0386 0.9347 0.9347 0.8558 0.8558 0.9027 0.9027 0.7462 0.4578 0.4578 0.3573 0.3573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.68407529 -Hartree energ DENC = -20157.97417487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04149678 PAW double counting = 18852.94651650 -18708.46702195 entropy T*S EENTRO = 0.04960766 eigenvalues EBANDS = -2132.97738874 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45518373 eV energy without entropy = -383.50479139 energy(sigma->0) = -383.47171962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.1266271E-03 (-0.3743892E-06) number of electron 184.0000053 magnetization augmentation part 6.1457724 magnetization Broyden mixing: rms(total) = 0.41271E-03 rms(broyden)= 0.41031E-03 rms(prec ) = 0.46730E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6118 8.3339 5.0777 2.6718 2.6718 1.7762 1.7762 1.3923 1.3923 0.9947 0.9947 1.0660 1.0660 0.9850 0.9850 0.8567 0.8567 0.8903 0.8903 0.7634 0.4578 0.4578 0.3573 0.3573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.68407529 -Hartree energ DENC = -20157.98956990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04133725 PAW double counting = 18852.82609340 -18708.34659471 entropy T*S EENTRO = 0.04956032 eigenvalues EBANDS = -2132.96191761 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45531036 eV energy without entropy = -383.50487068 energy(sigma->0) = -383.47183047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1197221E-03 (-0.3265246E-06) number of electron 184.0000053 magnetization augmentation part 6.1457951 magnetization Broyden mixing: rms(total) = 0.26573E-03 rms(broyden)= 0.26554E-03 rms(prec ) = 0.31187E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6392 8.4736 5.5405 2.9013 2.5542 1.9356 1.9356 1.3209 1.3209 1.2407 1.1691 1.1691 0.9912 0.9912 0.9734 0.9734 0.8525 0.8525 0.8825 0.8825 0.7502 0.4578 0.4578 0.3573 0.3573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.68407529 -Hartree energ DENC = -20158.00663694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04106447 PAW double counting = 18852.54802558 -18708.06848701 entropy T*S EENTRO = 0.04956559 eigenvalues EBANDS = -2132.94474265 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45543008 eV energy without entropy = -383.50499567 energy(sigma->0) = -383.47195194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8009901E-04 (-0.2256562E-06) number of electron 184.0000053 magnetization augmentation part 6.1458026 magnetization Broyden mixing: rms(total) = 0.12079E-03 rms(broyden)= 0.11939E-03 rms(prec ) = 0.14777E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6573 8.5768 5.7032 2.9973 2.4213 2.2781 2.2781 1.3696 1.3696 1.2974 1.2092 1.2092 1.0028 1.0028 0.8558 0.8558 0.9434 0.9434 1.0174 0.8599 0.8599 0.7517 0.4578 0.4578 0.3573 0.3573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.68407529 -Hartree energ DENC = -20158.02017581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04110822 PAW double counting = 18852.48165546 -18708.00213846 entropy T*S EENTRO = 0.04956033 eigenvalues EBANDS = -2132.93130079 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45551018 eV energy without entropy = -383.50507051 energy(sigma->0) = -383.47203029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3804525E-04 (-0.1104457E-06) number of electron 184.0000053 magnetization augmentation part 6.1457953 magnetization Broyden mixing: rms(total) = 0.18630E-03 rms(broyden)= 0.18585E-03 rms(prec ) = 0.20654E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7107 8.6989 6.3274 3.8129 2.5764 2.5764 1.5955 1.5955 1.5439 1.3355 1.3355 1.1866 1.1866 0.9965 0.9965 0.9686 0.9686 0.8439 0.8439 0.9132 0.9132 0.8786 0.7541 0.4578 0.4578 0.3573 0.3573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.68407529 -Hartree energ DENC = -20158.03286393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04132231 PAW double counting = 18852.53473705 -18708.05524891 entropy T*S EENTRO = 0.04955570 eigenvalues EBANDS = -2132.91883133 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45554822 eV energy without entropy = -383.50510392 energy(sigma->0) = -383.47206679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.3002490E-04 (-0.1162786E-06) number of electron 184.0000053 magnetization augmentation part 6.1457901 magnetization Broyden mixing: rms(total) = 0.11874E-03 rms(broyden)= 0.11868E-03 rms(prec ) = 0.12849E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7070 8.8118 6.3930 3.8915 2.5681 2.5681 1.8216 1.8216 1.4216 1.4216 1.2712 1.1667 1.1667 0.9990 0.9990 1.0393 1.0393 0.9510 0.9510 0.8473 0.8473 0.3573 0.3573 0.4578 0.4578 0.8557 0.8557 0.7505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.68407529 -Hartree energ DENC = -20158.03837792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04131081 PAW double counting = 18852.41372002 -18707.93422803 entropy T*S EENTRO = 0.04955705 eigenvalues EBANDS = -2132.91334105 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45557825 eV energy without entropy = -383.50513529 energy(sigma->0) = -383.47209726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.6183785E-05 (-0.3778541E-07) number of electron 184.0000053 magnetization augmentation part 6.1457901 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13800.68407529 -Hartree energ DENC = -20158.03888009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04126270 PAW double counting = 18852.44541686 -18707.96590942 entropy T*S EENTRO = 0.04956056 eigenvalues EBANDS = -2132.91281593 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45558443 eV energy without entropy = -383.50514500 energy(sigma->0) = -383.47210462 -------------------------------------------------------------------------------------------------------- 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 -57.6353 2 -57.4564 3 -57.9784 4 -57.6333 5 -57.5571 6 -58.0200 7 -93.0935 8 -93.5601 9 -93.0883 10 -92.8100 11 -92.7689 12 -93.1608 13 -93.5573 14 -93.1176 15 -92.8538 16 -92.8117 17 -79.3845 18 -79.6948 19 -80.4461 20 -80.2234 21 -79.4899 22 -79.7629 23 -80.5149 24 -80.2931 25 -71.9612 26 -72.2533 27 -72.2508 28 -71.9613 29 -72.1563 30 -72.3159 31 -41.7420 32 -41.6402 33 -43.3998 34 -41.2805 35 -41.2236 36 -41.3426 37 -41.7399 38 -41.7806 39 -41.7125 40 -44.8220 41 -44.8698 42 -39.7889 43 -39.7699 44 -39.7052 45 -39.7317 46 -39.7974 47 -39.8823 48 -42.9112 49 -43.0280 50 -43.0217 51 -42.7913 52 -41.7500 53 -41.6646 54 -43.5225 55 -41.3755 56 -41.3078 57 -41.4417 58 -41.7941 59 -41.8105 60 -41.7583 61 -44.8111 62 -44.6467 63 -39.9519 64 -39.8177 65 -39.8886 66 -39.8046 67 -39.7570 68 -39.8213 69 -43.0159 70 -42.9600 71 -42.8879 72 -43.0406 E-fermi : -5.1832 XC(G=0): -1.0390 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0587 2.00000 2 -25.0356 2.00000 3 -24.4912 2.00000 4 -24.4905 2.00000 5 -24.1193 2.00000 6 -24.0478 2.00000 7 -23.6125 2.00000 8 -23.5109 2.00000 9 -20.5040 2.00000 10 -20.4920 2.00000 11 -20.3167 2.00000 12 -20.3155 2.00000 13 -19.6036 2.00000 14 -19.4782 2.00000 15 -17.2725 2.00000 16 -17.2362 2.00000 17 -16.7844 2.00000 18 -16.7171 2.00000 19 -16.3823 2.00000 20 -16.3195 2.00000 21 -13.6918 2.00000 22 -13.6222 2.00000 23 -13.3545 2.00000 24 -13.2178 2.00000 25 -12.8053 2.00000 26 -12.7835 2.00000 27 -12.5634 2.00000 28 -12.5451 2.00000 29 -12.2632 2.00000 30 -12.1150 2.00000 31 -11.6863 2.00000 32 -11.6058 2.00000 33 -11.3914 2.00000 34 -11.3877 2.00000 35 -11.3554 2.00000 36 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2.00000 89 -5.4003 2.06379 90 -5.3672 2.02945 91 -5.3531 2.00327 92 -5.3187 1.90349 93 -0.8407 -0.00000 94 -0.7501 -0.00000 95 -0.3755 -0.00000 96 -0.3534 -0.00000 97 -0.2080 -0.00000 98 -0.1113 -0.00000 99 -0.0640 -0.00000 100 -0.0355 -0.00000 101 0.1383 -0.00000 102 0.2398 0.00000 103 0.2840 0.00000 104 0.3269 0.00000 105 0.3678 0.00000 106 0.4050 0.00000 107 0.5072 0.00000 108 0.5185 0.00000 109 0.5377 0.00000 110 0.5889 0.00000 111 0.6320 0.00000 112 0.6603 0.00000 113 0.6691 0.00000 114 0.6910 0.00000 115 0.7477 0.00000 116 0.7555 0.00000 117 0.7964 0.00000 118 0.8145 0.00000 119 0.8324 0.00000 120 0.8406 0.00000 121 0.9066 0.00000 122 0.9133 0.00000 123 0.9252 0.00000 124 1.0193 0.00000 125 1.0482 0.00000 126 1.0805 0.00000 127 1.0987 0.00000 128 1.1101 0.00000 129 1.1385 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 10.183 13.541 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.541 18.005 0.002 0.004 -0.002 -0.005 -0.013 0.005 0.001 0.002 -4.319 0.001 -0.003 8.452 -0.003 0.005 0.003 0.004 0.001 -4.316 0.001 -0.003 8.447 -0.001 -0.001 -0.002 -0.003 0.001 -4.313 0.005 -0.001 8.440 -0.004 -0.005 8.452 -0.003 0.005 -18.674 0.005 -0.009 -0.010 -0.013 -0.003 8.447 -0.001 0.005 -18.664 0.003 0.004 0.005 0.005 -0.001 8.440 -0.009 0.003 -18.651 total augmentation occupancy for first ion, spin component: 1 7.248 -3.070 0.098 0.196 -0.038 0.014 0.030 -0.007 -3.070 1.328 -0.074 -0.155 0.039 -0.008 -0.017 0.004 0.098 -0.074 1.590 -0.001 -0.005 0.137 -0.003 0.005 0.196 -0.155 -0.001 1.585 -0.000 -0.003 0.131 -0.002 -0.038 0.039 -0.005 -0.000 1.601 0.005 -0.002 0.124 0.014 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.030 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.007 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 5063.75567 3578.02866 5158.88731 585.10546 -459.49072 1366.37237 Hartree 7059.89761 5709.54857 7388.59336 487.04370 -384.28185 1327.82170 E(xc) -723.68366 -723.90620 -723.71746 0.28159 -0.29425 -0.08164 Local -14114.31981-11277.83914-14514.19223 -1063.66642 821.89847 -2696.60297 n-local -65.36610 -63.34223 -64.45562 -0.14053 -0.30855 -1.81614 augment 10.90642 10.28787 10.05061 -0.39432 1.47389 -0.02200 Kinetic 2745.03808 2742.77665 2719.55371 -7.76776 20.80351 3.47408 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.0090342 -11.6830848 -12.5175563 0.4617143 -0.1995032 -0.8545923 in kB -1.9598250 -2.0798193 -2.2283717 0.0821942 -0.0355155 -0.1521343 external PRESSURE = -2.0893387 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 ----------------------------------------------------------------------------------------------- 0.946E+02 -.309E+02 -.107E+03 -.933E+02 0.296E+02 0.104E+03 -.133E+01 0.138E+01 0.318E+01 0.117E-03 -.386E-04 0.103E-03 0.517E+02 0.182E+03 0.283E+02 -.514E+02 -.179E+03 -.281E+02 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-.553E+02 0.284E+02 0.664E+02 0.572E+02 -.133E+01 -.713E+01 -.180E+01 0.194E-04 0.146E-03 0.280E-04 -.746E+02 0.579E+02 -.445E+02 0.806E+02 -.623E+02 0.460E+02 -.572E+01 0.430E+01 -.149E+01 0.110E-03 -.730E-04 0.461E-05 -.691E+02 0.114E+02 0.634E+02 0.736E+02 -.100E+02 -.676E+02 -.495E+01 -.147E+01 0.452E+01 0.628E-05 0.171E-04 0.865E-06 -.350E+02 0.823E+02 -.336E+02 0.370E+02 -.876E+02 0.379E+02 -.201E+01 0.533E+01 -.435E+01 -.281E-05 0.127E-04 -.857E-05 ----------------------------------------------------------------------------------------------- 0.380E+02 -.579E+02 -.329E+02 -.142E-13 -.114E-12 -.270E-12 -.380E+02 0.579E+02 0.329E+02 -.114E-03 -.515E-03 -.127E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.07663 10.58252 4.59090 -0.096046 0.057455 0.008626 7.63676 7.98080 3.84973 0.036341 0.124124 0.003886 3.72798 9.15819 3.10177 0.063121 -0.009611 0.010503 19.73073 12.72896 7.60421 -0.043734 -0.103155 0.014345 16.83526 11.58025 7.61882 -0.044264 0.011313 -0.012742 18.23483 15.47261 7.60873 -0.071287 -0.017504 0.003717 7.68978 9.84454 3.95890 0.160237 0.082946 0.015733 4.67862 10.75552 3.37523 -0.295130 0.080785 -0.086016 10.43430 10.83458 5.09691 -0.035786 -0.266579 0.071968 13.11133 9.53970 5.10790 -0.052420 0.050001 -0.090661 10.86291 8.47725 6.97376 0.077774 0.262339 -0.250268 18.54215 11.45516 6.88117 0.136709 -0.117845 0.027886 19.65777 14.45886 6.93232 -0.056463 0.036390 0.102142 19.45089 8.39707 6.82428 0.088632 0.171821 0.133252 17.51066 6.36746 5.77994 0.021369 0.190863 -0.054910 17.35059 7.29816 8.68478 0.207502 0.107083 0.695856 8.07668 10.52445 2.49977 -0.115700 -0.014677 -0.015764 8.88283 10.25344 5.03320 0.126990 0.038639 -0.061547 5.41077 11.27589 1.95977 0.157552 -0.139537 0.198058 3.59960 11.97829 3.76341 0.930409 0.075672 -0.365857 18.47593 11.62462 5.23655 0.014804 -0.006394 0.007528 19.12758 9.95223 7.24750 -0.031630 0.170569 -0.061366 19.50655 14.25372 5.27821 0.083317 0.085709 -0.136185 21.08981 15.27282 7.17108 0.081616 0.345911 0.241434 11.47328 9.56041 5.72257 0.036744 0.154556 -0.090384 10.00057 9.24877 8.24366 -0.373146 -0.041800 -0.047127 13.76906 11.14267 5.19079 -0.344422 -0.055396 0.954212 18.09578 7.36049 7.11351 -0.017605 -0.194620 -0.463126 18.42281 7.67449 10.00530 -0.597969 -0.463734 -0.503402 18.55895 5.11681 5.22101 0.472011 0.076254 -0.393968 5.72727 10.00414 5.46462 0.007314 0.036199 -0.015015 6.30829 11.60228 4.95224 0.012754 -0.067167 0.001453 7.30286 10.90679 2.02999 0.077746 -0.017304 0.037347 7.48408 7.52888 4.83836 -0.016451 -0.059739 0.064021 8.58897 7.60488 3.44919 0.026544 -0.021610 -0.012695 6.83440 7.64158 3.18219 -0.067597 -0.051210 -0.054738 2.92878 9.27752 2.35040 0.077229 0.005514 0.058138 3.26576 8.79983 4.03731 0.015869 0.018223 -0.050388 4.40904 8.36497 2.74861 -0.077042 0.046987 0.017440 4.85949 11.72805 1.30861 -0.143932 0.107795 -0.141004 2.76555 11.74077 4.15880 -0.730735 -0.232888 0.355339 10.92699 11.22469 3.74350 -0.027260 0.001113 0.052572 10.40492 12.00856 6.01719 0.006965 -0.000585 -0.021719 13.83423 8.49660 5.90413 -0.002677 0.015842 -0.028697 13.17746 9.19073 3.64634 -0.010003 0.020883 0.161805 9.92308 7.50611 6.36691 -0.103960 -0.122934 -0.040569 12.04523 7.80605 7.55465 0.139950 -0.110631 0.081070 9.04605 9.57753 8.08723 0.175122 -0.061542 0.024562 10.48103 9.84463 8.90574 0.101079 0.138516 0.154120 14.45306 11.43036 4.50900 0.323148 0.166334 -0.245023 13.93893 11.57876 6.11414 -0.050166 -0.250289 -0.677472 19.60367 12.75850 8.70058 -0.010992 0.009528 -0.013337 20.75062 12.34441 7.42574 0.011268 0.032316 -0.026610 18.84763 12.47263 4.91273 -0.013937 -0.012473 0.002260 16.84870 11.37681 8.69955 -0.036015 -0.001537 0.013986 16.17409 10.84325 7.13746 -0.018912 0.003621 0.029008 16.40500 12.58144 7.45915 -0.008830 -0.018758 0.013500 18.21279 16.47989 7.15929 -0.000002 -0.055230 0.053317 18.29070 15.58325 8.70620 -0.013381 0.000656 -0.111642 17.27422 14.98374 7.36963 0.075590 0.065085 0.052665 19.76502 14.99784 4.70782 -0.031445 -0.087833 0.062401 21.10144 15.98918 7.83540 -0.014933 -0.283726 -0.270860 19.80075 8.30209 5.37690 -0.017027 -0.031719 -0.048251 20.62552 7.99908 7.64977 0.034551 -0.028308 -0.003984 16.25873 5.72828 6.26836 -0.038900 -0.005365 0.034125 17.26462 7.23272 4.58175 0.022196 -0.078220 0.117982 16.24507 8.29291 8.79264 -0.039906 0.007085 -0.001213 16.83434 5.91314 8.88272 -0.014330 -0.010067 -0.023109 18.61197 8.63425 10.23653 0.113362 0.477209 0.115430 19.22156 7.08527 10.20027 0.199213 -0.111564 0.054223 19.31301 5.34352 4.55409 -0.442170 -0.111155 0.378691 18.85403 4.36939 5.84573 -0.008823 -0.012631 -0.004952 ----------------------------------------------------------------------------------- total drift: 0.003926 0.012447 -0.017030 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4555844330 eV energy without entropy= -383.5051449978 energy(sigma->0) = -383.47210462 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.491 0.013 2.176 2 0.672 1.508 0.017 2.197 3 0.671 1.499 0.017 2.187 4 0.671 1.493 0.013 2.178 5 0.672 1.506 0.017 2.196 6 0.671 1.500 0.017 2.188 7 0.667 0.958 0.331 1.957 8 0.671 0.952 0.313 1.936 9 0.677 0.953 0.259 1.890 10 0.677 0.976 0.234 1.887 11 0.681 0.987 0.237 1.905 12 0.666 0.959 0.333 1.958 13 0.673 0.962 0.320 1.955 14 0.674 0.969 0.277 1.920 15 0.678 0.978 0.234 1.891 16 0.679 0.979 0.236 1.894 17 1.244 2.947 0.010 4.201 18 1.236 2.966 0.005 4.207 19 1.241 2.957 0.010 4.207 20 1.244 2.951 0.011 4.206 21 1.244 2.948 0.010 4.202 22 1.234 2.975 0.005 4.214 23 1.242 2.953 0.010 4.204 24 1.245 2.941 0.010 4.196 25 0.974 2.186 0.006 3.166 26 0.963 2.239 0.014 3.216 27 0.963 2.228 0.014 3.205 28 0.975 2.202 0.006 3.183 29 0.961 2.241 0.014 3.217 30 0.964 2.226 0.014 3.204 31 0.159 0.002 0.000 0.161 32 0.158 0.002 0.000 0.160 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 0.163 0.002 0.000 0.165 37 0.161 0.002 0.000 0.163 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.155 0.006 0.000 0.162 41 0.160 0.006 0.000 0.167 42 0.151 0.001 0.000 0.151 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.150 0.001 0.000 0.151 46 0.153 0.001 0.000 0.154 47 0.153 0.001 0.000 0.154 48 0.160 0.004 0.000 0.164 49 0.162 0.004 0.000 0.167 50 0.163 0.004 0.000 0.167 51 0.157 0.004 0.000 0.160 52 0.159 0.002 0.000 0.161 53 0.158 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 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.153 0.006 0.000 0.159 62 0.152 0.006 0.000 0.158 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 0.150 0.001 0.000 0.151 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.153 69 0.164 0.004 0.000 0.169 70 0.163 0.004 0.000 0.167 71 0.157 0.004 0.000 0.161 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.74 3.01 91.85 total amount of memory used by VASP MPI-rank0 563008. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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): 667.782 User time (sec): 599.696 System time (sec): 68.087 Elapsed time (sec): 670.548 Maximum memory used (kb): 1306012. Average memory used (kb): N/A Minor page faults: 436194 Major page faults: 0 Voluntary context switches: 13134