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 02:26:49 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 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 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 0.360 0.531 0.423- 31 1.10 32 1.11 8 1.86 7 1.88 2 0.373 0.421 0.570- 35 1.10 34 1.10 36 1.10 7 1.87 3 0.463 0.519 0.412- 39 1.10 37 1.10 38 1.10 8 1.85 4 0.582 0.352 0.309- 53 1.10 52 1.11 13 1.86 12 1.89 5 0.519 0.390 0.464- 55 1.09 57 1.10 56 1.10 12 1.85 6 0.505 0.253 0.267- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.341 0.497 0.534- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.415 0.576 0.418- 20 1.67 19 1.68 3 1.85 1 1.86 9 0.236 0.481 0.557- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.181 0.398 0.680- 44 1.49 45 1.49 27 1.73 25 1.75 11 0.232 0.332 0.524- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.578 0.384 0.427- 22 1.65 21 1.66 5 1.85 4 1.89 13 0.565 0.263 0.291- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.643 0.506 0.459- 64 1.49 63 1.49 22 1.65 28 1.74 15 0.634 0.615 0.597- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.604 0.640 0.408- 68 1.49 67 1.50 29 1.72 28 1.75 17 0.345 0.558 0.610- 33 0.98 7 1.65 18 0.289 0.475 0.526- 9 1.64 7 1.65 19 0.417 0.618 0.515- 40 0.97 8 1.68 20 0.415 0.626 0.330- 41 0.97 8 1.67 21 0.608 0.336 0.494- 54 0.98 12 1.66 22 0.599 0.460 0.431- 14 1.65 12 1.65 23 0.581 0.225 0.385- 61 0.97 13 1.68 24 0.595 0.226 0.211- 62 0.97 13 1.67 25 0.217 0.402 0.588- 9 1.75 10 1.75 11 1.76 26 0.233 0.345 0.411- 48 1.02 49 1.02 11 1.72 27 0.133 0.446 0.673- 50 1.02 51 1.02 10 1.73 28 0.627 0.587 0.486- 14 1.74 16 1.75 15 1.76 29 0.615 0.621 0.298- 69 1.02 70 1.02 16 1.72 30 0.687 0.634 0.633- 72 1.02 71 1.02 15 1.72 31 0.360 0.490 0.373- 1 1.10 32 0.335 0.567 0.401- 1 1.11 33 0.369 0.590 0.597- 17 0.98 34 0.370 0.380 0.521- 2 1.10 35 0.360 0.403 0.634- 2 1.10 36 0.409 0.432 0.578- 2 1.10 37 0.496 0.545 0.412- 3 1.10 38 0.462 0.487 0.352- 3 1.10 39 0.462 0.487 0.471- 3 1.10 40 0.443 0.646 0.525- 19 0.97 41 0.444 0.633 0.303- 20 0.97 42 0.230 0.527 0.635- 9 1.49 43 0.211 0.508 0.479- 9 1.49 44 0.168 0.326 0.688- 10 1.49 45 0.204 0.422 0.762- 10 1.49 46 0.278 0.311 0.549- 11 1.49 47 0.199 0.279 0.545- 11 1.49 48 0.260 0.369 0.383- 26 1.02 49 0.205 0.355 0.377- 26 1.02 50 0.133 0.494 0.697- 27 1.02 51 0.110 0.440 0.623- 27 1.02 52 0.562 0.384 0.263- 4 1.11 53 0.617 0.357 0.288- 4 1.10 54 0.604 0.289 0.477- 21 0.98 55 0.502 0.421 0.415- 5 1.09 56 0.517 0.414 0.529- 5 1.10 57 0.502 0.341 0.467- 5 1.10 58 0.495 0.199 0.262- 6 1.10 59 0.495 0.277 0.204- 6 1.10 60 0.484 0.275 0.320- 6 1.10 61 0.583 0.176 0.383- 23 0.97 62 0.582 0.222 0.152- 24 0.97 63 0.665 0.477 0.540- 14 1.49 64 0.675 0.505 0.383- 14 1.49 65 0.606 0.676 0.603- 15 1.49 66 0.618 0.561 0.658- 15 1.49 67 0.554 0.640 0.415- 16 1.50 68 0.620 0.709 0.425- 16 1.49 69 0.598 0.583 0.267- 29 1.02 70 0.646 0.625 0.273- 29 1.02 71 0.708 0.597 0.651- 30 1.02 72 0.704 0.673 0.606- 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) 0.360301000 0.530841910 0.423208880 0.373145640 0.421393920 0.569735440 0.463439790 0.519091210 0.411749200 0.581700850 0.352114320 0.308504290 0.519103500 0.389551260 0.463937330 0.504558100 0.252635600 0.267053020 0.341485700 0.497444330 0.534442580 0.414633290 0.575541650 0.417948620 0.236264780 0.480923480 0.556948670 0.180631040 0.397972880 0.680275140 0.232199760 0.332253030 0.524391030 0.577944100 0.384124500 0.426626990 0.565464810 0.263183160 0.290530000 0.642939660 0.505599320 0.459243440 0.634095970 0.614526880 0.596825190 0.603530430 0.640413770 0.407547670 0.344781790 0.557677240 0.609642840 0.288578120 0.475394620 0.526416350 0.416793750 0.618139340 0.514561830 0.414960490 0.625904120 0.329533670 0.607665620 0.335818470 0.493736450 0.599125740 0.460440280 0.430628650 0.580562740 0.224598450 0.384968150 0.595131760 0.226153460 0.210698310 0.216626540 0.402237820 0.588392740 0.233417830 0.344715470 0.410823940 0.133112470 0.446294070 0.673134300 0.627340600 0.586678350 0.486128990 0.614716990 0.620960530 0.297829940 0.686824970 0.634357850 0.633313030 0.360272320 0.490248760 0.373274790 0.334937460 0.567333390 0.401147060 0.368575540 0.589819750 0.596568210 0.369812770 0.380370290 0.521279390 0.360492640 0.403298140 0.634239190 0.408868840 0.432310350 0.578011980 0.496115510 0.544544570 0.412120830 0.461665380 0.487068080 0.351853760 0.462388350 0.486521160 0.470768990 0.442597940 0.646456360 0.524551920 0.444133970 0.632536090 0.302869400 0.230486170 0.526606290 0.634961930 0.210755960 0.507531880 0.479227440 0.167729110 0.326246170 0.688493170 0.203671270 0.422333790 0.762156310 0.278137780 0.310539750 0.549296690 0.199077140 0.278813550 0.544756180 0.259871940 0.368644070 0.382869720 0.204946080 0.355357640 0.376822640 0.132918690 0.493904060 0.696830980 0.110427540 0.440314570 0.623408340 0.562074290 0.384144170 0.263081940 0.616935870 0.357364150 0.288414960 0.604127600 0.288807030 0.476625120 0.501650260 0.420709380 0.415240670 0.516806100 0.414183900 0.529431180 0.501793700 0.341117420 0.466991270 0.495316670 0.199493990 0.262478340 0.495244900 0.276733780 0.203685650 0.484160600 0.275426310 0.319911010 0.583490920 0.176297430 0.382672510 0.581955480 0.222189150 0.151961030 0.664983030 0.476922400 0.539793830 0.674616040 0.505294500 0.382575770 0.606449660 0.676499600 0.603074950 0.617579800 0.561369880 0.658209480 0.553772930 0.639642440 0.414816270 0.620496440 0.709241530 0.425198360 0.598211910 0.582716080 0.267427830 0.646332660 0.624770000 0.273411460 0.708134360 0.597139670 0.650795560 0.703738540 0.673283510 0.606003570 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) 0.36030100 0.53084191 0.42320888 0.37314564 0.42139392 0.56973544 0.46343979 0.51909121 0.41174920 0.58170085 0.35211432 0.30850429 0.51910350 0.38955126 0.46393733 0.50455810 0.25263560 0.26705302 0.34148570 0.49744433 0.53444258 0.41463329 0.57554165 0.41794862 0.23626478 0.48092348 0.55694867 0.18063104 0.39797288 0.68027514 0.23219976 0.33225303 0.52439103 0.57794410 0.38412450 0.42662699 0.56546481 0.26318316 0.29053000 0.64293966 0.50559932 0.45924344 0.63409597 0.61452688 0.59682519 0.60353043 0.64041377 0.40754767 0.34478179 0.55767724 0.60964284 0.28857812 0.47539462 0.52641635 0.41679375 0.61813934 0.51456183 0.41496049 0.62590412 0.32953367 0.60766562 0.33581847 0.49373645 0.59912574 0.46044028 0.43062865 0.58056274 0.22459845 0.38496815 0.59513176 0.22615346 0.21069831 0.21662654 0.40223782 0.58839274 0.23341783 0.34471547 0.41082394 0.13311247 0.44629407 0.67313430 0.62734060 0.58667835 0.48612899 0.61471699 0.62096053 0.29782994 0.68682497 0.63435785 0.63331303 0.36027232 0.49024876 0.37327479 0.33493746 0.56733339 0.40114706 0.36857554 0.58981975 0.59656821 0.36981277 0.38037029 0.52127939 0.36049264 0.40329814 0.63423919 0.40886884 0.43231035 0.57801198 0.49611551 0.54454457 0.41212083 0.46166538 0.48706808 0.35185376 0.46238835 0.48652116 0.47076899 0.44259794 0.64645636 0.52455192 0.44413397 0.63253609 0.30286940 0.23048617 0.52660629 0.63496193 0.21075596 0.50753188 0.47922744 0.16772911 0.32624617 0.68849317 0.20367127 0.42233379 0.76215631 0.27813778 0.31053975 0.54929669 0.19907714 0.27881355 0.54475618 0.25987194 0.36864407 0.38286972 0.20494608 0.35535764 0.37682264 0.13291869 0.49390406 0.69683098 0.11042754 0.44031457 0.62340834 0.56207429 0.38414417 0.26308194 0.61693587 0.35736415 0.28841496 0.60412760 0.28880703 0.47662512 0.50165026 0.42070938 0.41524067 0.51680610 0.41418390 0.52943118 0.50179370 0.34111742 0.46699127 0.49531667 0.19949399 0.26247834 0.49524490 0.27673378 0.20368565 0.48416060 0.27542631 0.31991101 0.58349092 0.17629743 0.38267251 0.58195548 0.22218915 0.15196103 0.66498303 0.47692240 0.53979383 0.67461604 0.50529450 0.38257577 0.60644966 0.67649960 0.60307495 0.61757980 0.56136988 0.65820948 0.55377293 0.63964244 0.41481627 0.62049644 0.70924153 0.42519836 0.59821191 0.58271608 0.26742783 0.64633266 0.62477000 0.27341146 0.70813436 0.59713967 0.65079556 0.70373854 0.67328351 0.60600357 position of ions in cartesian coordinates (Angst): 10.80903000 10.61683820 6.34813320 11.19436920 8.42787840 8.54603160 13.90319370 10.38182420 6.17623800 17.45102550 7.04228640 4.62756435 15.57310500 7.79102520 6.95905995 15.13674300 5.05271200 4.00579530 10.24457100 9.94888660 8.01663870 12.43899870 11.51083300 6.26922930 7.08794340 9.61846960 8.35423005 5.41893120 7.95945760 10.20412710 6.96599280 6.64506060 7.86586545 17.33832300 7.68249000 6.39940485 16.96394430 5.26366320 4.35795000 19.28818980 10.11198640 6.88865160 19.02287910 12.29053760 8.95237785 18.10591290 12.80827540 6.11321505 10.34345370 11.15354480 9.14464260 8.65734360 9.50789240 7.89624525 12.50381250 12.36278680 7.71842745 12.44881470 12.51808240 4.94300505 18.22996860 6.71636940 7.40604675 17.97377220 9.20880560 6.45942975 17.41688220 4.49196900 5.77452225 17.85395280 4.52306920 3.16047465 6.49879620 8.04475640 8.82589110 7.00253490 6.89430940 6.16235910 3.99337410 8.92588140 10.09701450 18.82021800 11.73356700 7.29193485 18.44150970 12.41921060 4.46744910 20.60474910 12.68715700 9.49969545 10.80816960 9.80497520 5.59912185 10.04812380 11.34666780 6.01720590 11.05726620 11.79639500 8.94852315 11.09438310 7.60740580 7.81919085 10.81477920 8.06596280 9.51358785 12.26606520 8.64620700 8.67017970 14.88346530 10.89089140 6.18181245 13.84996140 9.74136160 5.27780640 13.87165050 9.73042320 7.06153485 13.27793820 12.92912720 7.86827880 13.32401910 12.65072180 4.54304100 6.91458510 10.53212580 9.52442895 6.32267880 10.15063760 7.18841160 5.03187330 6.52492340 10.32739755 6.11013810 8.44667580 11.43234465 8.34413340 6.21079500 8.23945035 5.97231420 5.57627100 8.17134270 7.79615820 7.37288140 5.74304580 6.14838240 7.10715280 5.65233960 3.98756070 9.87808120 10.45246470 3.31282620 8.80629140 9.35112510 16.86222870 7.68288340 3.94622910 18.50807610 7.14728300 4.32622440 18.12382800 5.77614060 7.14937680 15.04950780 8.41418760 6.22861005 15.50418300 8.28367800 7.94146770 15.05381100 6.82234840 7.00486905 14.85950010 3.98987980 3.93717510 14.85734700 5.53467560 3.05528475 14.52481800 5.50852620 4.79866515 17.50472760 3.52594860 5.74008765 17.45866440 4.44378300 2.27941545 19.94949090 9.53844800 8.09690745 20.23848120 10.10589000 5.73863655 18.19348980 13.52999200 9.04612425 18.52739400 11.22739760 9.87314220 16.61318790 12.79284880 6.22224405 18.61489320 14.18483060 6.37797540 17.94635730 11.65432160 4.01141745 19.38997980 12.49540000 4.10117190 21.24403080 11.94279340 9.76193340 21.11215620 13.46567020 9.09005355 -------------------------------------------------------------------------------------------------------- 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 1508499. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8021. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. 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 2416 Maximum index for augmentation-charges 4249 (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 : 322 total energy-change (2. order) : 0.1506438E+04 (-0.4355660E+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 = 15483.14998565 -Hartree energ DENC = -21000.18149108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.04391242 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00281196 eigenvalues EBANDS = -1046.42133281 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1506.43821441 eV energy without entropy = 1506.44102637 energy(sigma->0) = 1506.43915173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1258191E+04 (-0.1183941E+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 = 15483.14998565 -Hartree energ DENC = -21000.18149108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.04391242 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02865509 eigenvalues EBANDS = -2304.64392605 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 248.24708821 eV energy without entropy = 248.21843312 energy(sigma->0) = 248.23753651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.6075294E+03 (-0.6033320E+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 = 15483.14998565 -Hartree energ DENC = -21000.18149108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.04391242 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03358985 eigenvalues EBANDS = -2912.17821481 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -359.28226579 eV energy without entropy = -359.31585564 energy(sigma->0) = -359.29346240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7375275E+02 (-0.7344037E+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 = 15483.14998565 -Hartree energ DENC = -21000.18149108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.04391242 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03044812 eigenvalues EBANDS = -2985.92782760 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.03502030 eV energy without entropy = -433.06546843 energy(sigma->0) = -433.04516968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1693326E+01 (-0.1690439E+01) number of electron 184.0000006 magnetization augmentation part 8.2823976 magnetization Broyden mixing: rms(total) = 0.42632E+01 rms(broyden)= 0.42607E+01 rms(prec ) = 0.44230E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15483.14998565 -Hartree energ DENC = -21000.18149108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.04391242 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03064847 eigenvalues EBANDS = -2987.62135375 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.72834610 eV energy without entropy = -434.75899457 energy(sigma->0) = -434.73856226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.4591087E+02 (-0.1497392E+02) number of electron 183.9999996 magnetization augmentation part 6.3895552 magnetization Broyden mixing: rms(total) = 0.20839E+01 rms(broyden)= 0.20831E+01 rms(prec ) = 0.21218E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1504 1.1504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15483.14998565 -Hartree energ DENC = -21425.67928904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.32551518 PAW double counting = 10131.03365972 -9985.53543180 entropy T*S EENTRO = 0.04645243 eigenvalues EBANDS = -2536.40007115 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.81747341 eV energy without entropy = -388.86392584 energy(sigma->0) = -388.83295755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.3487027E+01 (-0.1262971E+01) number of electron 183.9999995 magnetization augmentation part 6.0989160 magnetization Broyden mixing: rms(total) = 0.10402E+01 rms(broyden)= 0.10400E+01 rms(prec ) = 0.10653E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2890 1.2890 1.2890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15483.14998565 -Hartree energ DENC = -21565.92622242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.51859084 PAW double counting = 15042.48228961 -14897.70115145 entropy T*S EENTRO = 0.04561768 eigenvalues EBANDS = -2400.14126197 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.33044646 eV energy without entropy = -385.37606415 energy(sigma->0) = -385.34565236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1427842E+01 (-0.2302638E+00) number of electron 183.9999995 magnetization augmentation part 6.1909683 magnetization Broyden mixing: rms(total) = 0.42795E+00 rms(broyden)= 0.42790E+00 rms(prec ) = 0.44609E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4775 2.2801 1.0761 1.0761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15483.14998565 -Hartree energ DENC = -21636.55681801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.50230814 PAW double counting = 17278.34185804 -17133.77889534 entropy T*S EENTRO = 0.01447083 eigenvalues EBANDS = -2331.81721925 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.90260435 eV energy without entropy = -383.91707518 energy(sigma->0) = -383.90742796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5579212E+00 (-0.6107889E-01) number of electron 183.9999995 magnetization augmentation part 6.1630834 magnetization Broyden mixing: rms(total) = 0.96204E-01 rms(broyden)= 0.96137E-01 rms(prec ) = 0.11523E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4076 2.2672 1.0400 1.0400 1.2831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15483.14998565 -Hartree energ DENC = -21717.11021531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.69329548 PAW double counting = 18968.76349974 -18824.49917502 entropy T*S EENTRO = 0.02449352 eigenvalues EBANDS = -2254.60827281 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34468316 eV energy without entropy = -383.36917668 energy(sigma->0) = -383.35284766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.5837032E-01 (-0.1370318E-01) number of electron 183.9999994 magnetization augmentation part 6.1512397 magnetization Broyden mixing: rms(total) = 0.73328E-01 rms(broyden)= 0.73260E-01 rms(prec ) = 0.88414E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3124 2.2279 1.4485 1.0524 1.0524 0.7808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15483.14998565 -Hartree energ DENC = -21738.69729008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.25786098 PAW double counting = 19017.09373785 -18872.77657775 entropy T*S EENTRO = 0.04302772 eigenvalues EBANDS = -2233.59876280 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28631284 eV energy without entropy = -383.32934056 energy(sigma->0) = -383.30065541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) : 0.1952313E-01 (-0.2553151E-02) number of electron 183.9999995 magnetization augmentation part 6.1495833 magnetization Broyden mixing: rms(total) = 0.59286E-01 rms(broyden)= 0.59186E-01 rms(prec ) = 0.73147E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2347 2.2439 1.4740 1.1085 1.1085 0.8837 0.5897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15483.14998565 -Hartree energ DENC = -21749.78669351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.46239537 PAW double counting = 19011.68303698 -18867.31782998 entropy T*S EENTRO = 0.04092075 eigenvalues EBANDS = -2222.74031056 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26678971 eV energy without entropy = -383.30771046 energy(sigma->0) = -383.28042996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.8236897E-02 (-0.4983485E-02) number of electron 183.9999994 magnetization augmentation part 6.1503516 magnetization Broyden mixing: rms(total) = 0.47762E-01 rms(broyden)= 0.47619E-01 rms(prec ) = 0.61039E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2727 2.2659 2.2659 1.1083 1.1083 0.8782 0.8782 0.4041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15483.14998565 -Hartree energ DENC = -21759.21026420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.64738709 PAW double counting = 19017.81760506 -18873.42518480 entropy T*S EENTRO = 0.04350290 eigenvalues EBANDS = -2213.52329010 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25855281 eV energy without entropy = -383.30205571 energy(sigma->0) = -383.27305378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.9428609E-02 (-0.7150436E-02) number of electron 183.9999995 magnetization augmentation part 6.1493523 magnetization Broyden mixing: rms(total) = 0.47306E-01 rms(broyden)= 0.47097E-01 rms(prec ) = 0.56491E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2203 2.3563 2.3563 1.1400 1.1400 0.8703 0.8703 0.7156 0.3138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15483.14998565 -Hartree energ DENC = -21775.30276438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.92231977 PAW double counting = 18996.79590886 -18852.35646485 entropy T*S EENTRO = 0.04261743 eigenvalues EBANDS = -2197.74243227 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24912420 eV energy without entropy = -383.29174163 energy(sigma->0) = -383.26333001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.1483549E-02 (-0.3593258E-02) number of electron 183.9999995 magnetization augmentation part 6.1471745 magnetization Broyden mixing: rms(total) = 0.27181E-01 rms(broyden)= 0.27085E-01 rms(prec ) = 0.35940E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2499 2.9200 2.5910 0.9689 0.9689 1.0806 1.0806 0.8933 0.3731 0.3731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15483.14998565 -Hartree energ DENC = -21782.29553635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04198893 PAW double counting = 18995.01308814 -18850.56566819 entropy T*S EENTRO = 0.04311607 eigenvalues EBANDS = -2190.87632050 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24764065 eV energy without entropy = -383.29075672 energy(sigma->0) = -383.26201267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.2197454E-02 (-0.1040901E-02) number of electron 183.9999995 magnetization augmentation part 6.1462842 magnetization Broyden mixing: rms(total) = 0.19610E-01 rms(broyden)= 0.19566E-01 rms(prec ) = 0.25883E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2686 3.0856 2.4994 1.2352 1.2352 0.9977 0.9977 0.9604 0.9604 0.3570 0.3570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15483.14998565 -Hartree energ DENC = -21793.09900867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19683342 PAW double counting = 18976.42118213 -18831.95040282 entropy T*S EENTRO = 0.04349763 eigenvalues EBANDS = -2180.25363105 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24983811 eV energy without entropy = -383.29333573 energy(sigma->0) = -383.26433731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1219429E-01 (-0.8962835E-03) number of electron 183.9999995 magnetization augmentation part 6.1445539 magnetization Broyden mixing: rms(total) = 0.11680E-01 rms(broyden)= 0.11611E-01 rms(prec ) = 0.16534E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3360 3.6183 2.5192 1.5283 1.5283 0.9222 0.9222 0.9345 1.0047 1.0047 0.3568 0.3568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15483.14998565 -Hartree energ DENC = -21800.84031304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27217864 PAW double counting = 18970.80588839 -18826.33584087 entropy T*S EENTRO = 0.04409118 eigenvalues EBANDS = -2172.59972795 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26203240 eV energy without entropy = -383.30612358 energy(sigma->0) = -383.27672946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1204996E-01 (-0.2641174E-03) number of electron 183.9999995 magnetization augmentation part 6.1445665 magnetization Broyden mixing: rms(total) = 0.74241E-02 rms(broyden)= 0.74124E-02 rms(prec ) = 0.10298E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4440 4.6644 2.4530 2.3286 0.9227 0.9227 1.0957 1.0957 1.1384 1.1384 0.8537 0.3575 0.3575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15483.14998565 -Hartree energ DENC = -21808.88398049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32208296 PAW double counting = 18953.92173738 -18809.44422522 entropy T*S EENTRO = 0.04486932 eigenvalues EBANDS = -2164.62625755 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27408235 eV energy without entropy = -383.31895167 energy(sigma->0) = -383.28903879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.8976048E-02 (-0.2102530E-03) number of electron 183.9999995 magnetization augmentation part 6.1444641 magnetization Broyden mixing: rms(total) = 0.65894E-02 rms(broyden)= 0.65744E-02 rms(prec ) = 0.82237E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4743 5.3483 2.4940 2.4940 1.2253 1.2253 1.1063 1.1063 0.8601 0.8601 0.9811 0.7505 0.3576 0.3576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15483.14998565 -Hartree energ DENC = -21814.12305891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35470180 PAW double counting = 18950.01702853 -18805.53804438 entropy T*S EENTRO = 0.04636192 eigenvalues EBANDS = -2159.43173862 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28305840 eV energy without entropy = -383.32942032 energy(sigma->0) = -383.29851237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.5453095E-02 (-0.5357470E-04) number of electron 183.9999995 magnetization augmentation part 6.1441839 magnetization Broyden mixing: rms(total) = 0.58552E-02 rms(broyden)= 0.58428E-02 rms(prec ) = 0.69714E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4320 5.4819 2.5974 2.4420 1.2714 1.2714 1.0737 1.0737 1.0074 0.8323 0.8323 0.7244 0.7244 0.3578 0.3578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15483.14998565 -Hartree energ DENC = -21815.87347905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35750119 PAW double counting = 18950.97273360 -18806.49336550 entropy T*S EENTRO = 0.04733757 eigenvalues EBANDS = -2157.69093055 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28851149 eV energy without entropy = -383.33584906 energy(sigma->0) = -383.30429068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.3592808E-02 (-0.3043215E-04) number of electron 183.9999995 magnetization augmentation part 6.1441831 magnetization Broyden mixing: rms(total) = 0.49884E-02 rms(broyden)= 0.49807E-02 rms(prec ) = 0.61306E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3429 5.4794 2.5961 2.4428 1.2736 1.2736 1.0733 1.0733 1.0085 0.8358 0.8358 0.7357 0.7357 0.3578 0.3578 0.0642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15483.14998565 -Hartree energ DENC = -21816.42250608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35183228 PAW double counting = 18953.28117220 -18808.80113859 entropy T*S EENTRO = 0.04851893 eigenvalues EBANDS = -2157.14167428 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29210430 eV energy without entropy = -383.34062323 energy(sigma->0) = -383.30827728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.2257941E-03 (-0.9861462E-05) number of electron 183.9999995 magnetization augmentation part 6.1442323 magnetization Broyden mixing: rms(total) = 0.50151E-02 rms(broyden)= 0.50142E-02 rms(prec ) = 0.61665E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2623 5.4801 2.5970 2.4422 1.2739 1.2739 1.0737 1.0737 1.0088 0.8359 0.8359 0.7340 0.7340 0.3578 0.3578 0.0916 0.0260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15483.14998565 -Hartree energ DENC = -21816.44633983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35137193 PAW double counting = 18953.38105293 -18808.90099835 entropy T*S EENTRO = 0.04868891 eigenvalues EBANDS = -2157.11779693 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29233010 eV energy without entropy = -383.34101900 energy(sigma->0) = -383.30855973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) : 0.8454625E-05 (-0.1850943E-06) number of electron 183.9999995 magnetization augmentation part 6.1442323 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15483.14998565 -Hartree energ DENC = -21816.44645022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35138554 PAW double counting = 18953.36892801 -18808.88887578 entropy T*S EENTRO = 0.04868561 eigenvalues EBANDS = -2157.11768605 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29232164 eV energy without entropy = -383.34100725 energy(sigma->0) = -383.30855018 -------------------------------------------------------------------------------------------------------- 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 -57.6393 2 -57.5684 3 -57.8847 4 -57.6879 5 -57.5255 6 -58.0390 7 -93.2157 8 -93.4379 9 -93.3334 10 -93.0606 11 -93.0159 12 -93.2107 13 -93.5909 14 -93.2955 15 -93.0637 16 -93.1364 17 -79.5047 18 -79.9598 19 -80.4240 20 -80.1601 21 -79.5414 22 -79.9223 23 -80.5123 24 -80.2891 25 -72.2414 26 -72.4219 27 -72.5663 28 -72.1435 29 -72.5152 30 -72.4823 31 -41.7358 32 -41.6656 33 -43.5501 34 -41.3795 35 -41.3260 36 -41.4044 37 -41.7237 38 -41.8065 39 -41.7272 40 -44.7578 41 -44.5645 42 -40.0870 43 -39.9883 44 -40.0566 45 -40.0561 46 -39.9641 47 -40.0447 48 -43.1265 49 -43.1411 50 -43.2497 51 -43.2655 52 -41.8140 53 -41.7169 54 -43.6239 55 -41.5129 56 -41.4192 57 -41.4670 58 -41.8226 59 -41.8753 60 -41.8126 61 -44.8247 62 -44.7287 63 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---------------------------------------- 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 3058.00655 5749.96253 6675.16853 1185.99318 1084.47870 -978.17508 Hartree 5113.06777 7785.82619 8920.33065 961.98818 921.48116 -935.21806 E(xc) -724.19610 -723.72275 -724.29101 0.65090 0.40270 0.03090 Local -10149.66786-15500.35490-17600.69236 -2105.27763 -1992.06375 1926.20344 n-local -63.15946 -63.65893 -65.90653 0.67529 0.41450 0.94830 augment 9.89765 9.37480 11.82086 -2.18277 -0.59871 -0.53636 Kinetic 2733.58710 2720.42229 2758.62569 -44.12982 -14.37855 -12.87675 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.7016176 -9.3880256 -12.1814200 -2.2826632 -0.2639562 0.3763776 in kB -1.7270791 -1.6712535 -2.1685328 -0.4063590 -0.0469894 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-.699E+02 0.353E+01 0.529E+01 0.326E+01 -.123E-01 -.219E-01 -.143E-01 -.897E+02 -.258E+02 0.536E+02 0.962E+02 0.264E+02 -.561E+02 -.661E+01 -.620E+00 0.262E+01 0.286E-01 0.236E-02 -.109E-01 -.791E+02 0.416E+02 -.378E+02 0.837E+02 -.469E+02 0.398E+02 -.453E+01 0.528E+01 -.198E+01 -.590E-02 0.113E-01 0.157E-02 -.678E+02 -.731E+02 0.139E+02 0.715E+02 0.788E+02 -.167E+02 -.359E+01 -.560E+01 0.282E+01 -.307E-02 -.106E-01 0.121E-01 ----------------------------------------------------------------------------------------------- -.405E+02 0.228E+02 0.910E+02 -.156E-12 -.227E-12 0.174E-12 0.408E+02 -.225E+02 -.915E+02 -.322E+00 -.266E+00 0.565E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.80903 10.61684 6.34813 -0.026763 0.058805 -0.023297 11.19437 8.42788 8.54603 -0.002517 0.010642 -0.008948 13.90319 10.38182 6.17624 0.024379 0.003339 -0.003270 17.45103 7.04229 4.62756 0.029784 -0.002435 0.041574 15.57310 7.79103 6.95906 0.046526 -0.051567 -0.055789 15.13674 5.05271 4.00580 0.003306 0.001225 -0.001298 10.24457 9.94889 8.01664 0.013416 0.021023 -0.037820 12.43900 11.51083 6.26923 -0.087965 0.061201 0.012707 7.08794 9.61847 8.35423 -0.016091 0.043487 -0.006479 5.41893 7.95946 10.20413 0.008253 -0.021438 0.022903 6.96599 6.64506 7.86587 0.004622 -0.021951 -0.000061 17.33832 7.68249 6.39940 0.091133 -0.040387 -0.006493 16.96394 5.26366 4.35795 0.017947 0.019675 -0.000006 19.28819 10.11199 6.88865 -0.094828 -0.026312 -0.047982 19.02288 12.29054 8.95238 -0.142685 -0.081350 -0.093127 18.10591 12.80828 6.11322 0.033108 -0.014852 -0.203212 10.34345 11.15354 9.14464 0.002026 0.007077 0.017534 8.65734 9.50789 7.89625 0.038013 -0.003366 -0.003722 12.50381 12.36279 7.71843 -0.042611 0.092802 -0.093339 12.44881 12.51808 4.94301 -0.024315 0.044538 0.072612 18.22997 6.71637 7.40605 0.077407 -0.014406 -0.107440 17.97377 9.20881 6.45943 0.044290 -0.051287 0.071643 17.41688 4.49197 5.77452 -0.010013 -0.004012 -0.000353 17.85395 4.52307 3.16047 0.004867 -0.024092 -0.005685 6.49880 8.04476 8.82589 -0.001070 -0.005658 0.000257 7.00253 6.89431 6.16236 -0.002827 0.010558 -0.000314 3.99337 8.92588 10.09701 0.000807 0.007859 -0.001594 18.82022 11.73357 7.29193 0.064968 -0.016310 0.191363 18.44151 12.41921 4.46745 -0.001398 -0.022679 -0.026966 20.60475 12.68716 9.49970 -0.050918 -0.003827 0.007151 10.80817 9.80498 5.59912 0.014440 0.049600 0.011073 10.04812 11.34667 6.01721 -0.060386 -0.036749 0.000417 11.05727 11.79639 8.94852 -0.004865 0.004576 0.003817 11.09438 7.60741 7.81919 -0.002154 0.000757 -0.002885 10.81478 8.06596 9.51359 -0.002771 0.005039 0.001854 12.26607 8.64621 8.67018 0.000932 -0.001547 -0.000396 14.88347 10.89089 6.18181 -0.134401 0.000640 -0.009841 13.84996 9.74136 5.27781 -0.010131 0.101069 0.098132 13.87165 9.73042 7.06153 0.019041 0.051561 -0.087637 13.27794 12.92913 7.86828 -0.020386 0.021886 0.026438 13.32402 12.65072 4.54304 -0.063199 0.063283 -0.038983 6.91459 10.53213 9.52443 -0.001991 -0.006859 -0.003652 6.32268 10.15064 7.18841 0.001015 -0.005931 0.003907 5.03187 6.52492 10.32740 0.002857 0.010691 0.001909 6.11014 8.44668 11.43234 0.007676 0.003874 -0.002566 8.34413 6.21079 8.23945 -0.007270 0.004105 -0.002662 5.97231 5.57627 8.17134 0.003064 0.006685 -0.005126 7.79616 7.37288 5.74305 -0.002516 -0.001836 -0.001718 6.14838 7.10715 5.65234 -0.002666 0.003570 -0.003942 3.98756 9.87808 10.45246 0.002844 0.008810 0.004009 3.31283 8.80629 9.35113 -0.007446 -0.003256 -0.006686 16.86223 7.68288 3.94623 0.023641 -0.005234 0.070583 18.50808 7.14728 4.32622 0.009992 -0.019228 -0.031728 18.12383 5.77614 7.14938 0.087644 -0.050051 0.047573 15.04951 8.41419 6.22861 -0.056753 -0.113626 0.050233 15.50418 8.28368 7.94147 -0.019711 -0.073347 -0.028780 15.05381 6.82235 7.00487 0.136124 -0.051135 0.061504 14.85950 3.98988 3.93718 0.001573 -0.005505 0.000256 14.85735 5.53468 3.05528 -0.005798 -0.001259 0.002708 14.52482 5.50853 4.79867 0.001908 -0.000732 0.001284 17.50473 3.52595 5.74009 0.003448 -0.010836 0.002953 17.45866 4.44378 2.27942 -0.003193 -0.004927 -0.012727 19.94949 9.53845 8.09691 0.008335 -0.005636 0.019011 20.23848 10.10589 5.73864 -0.000658 -0.008228 -0.008520 18.19349 13.52999 9.04612 0.016985 0.000614 0.004877 18.52739 11.22740 9.87314 0.020666 0.018721 -0.004697 16.61319 12.79285 6.22224 -0.023933 0.002338 0.012962 18.61489 14.18483 6.37798 0.000103 0.011624 0.019604 17.94636 11.65432 4.01142 0.047460 0.062172 0.046536 19.38998 12.49540 4.10117 -0.093668 -0.019046 0.044108 21.24403 11.94279 9.76193 0.061292 -0.064817 0.033221 21.11216 13.46567 9.09005 0.052006 0.081870 -0.026970 ----------------------------------------------------------------------------------- total drift: -0.013030 0.042447 -0.019224 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.2923216413 eV energy without entropy= -383.3410072519 energy(sigma->0) = -383.30855018 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.493 0.013 2.176 2 0.672 1.504 0.017 2.193 3 0.674 1.511 0.017 2.202 4 0.671 1.491 0.013 2.175 5 0.674 1.515 0.017 2.207 6 0.672 1.504 0.017 2.193 7 0.666 0.958 0.334 1.958 8 0.674 0.967 0.320 1.961 9 0.674 0.965 0.273 1.913 10 0.678 0.982 0.237 1.897 11 0.679 0.981 0.235 1.895 12 0.668 0.961 0.335 1.964 13 0.672 0.959 0.318 1.949 14 0.674 0.965 0.271 1.909 15 0.678 0.980 0.237 1.895 16 0.679 0.980 0.240 1.899 17 1.244 2.948 0.011 4.203 18 1.233 2.980 0.004 4.217 19 1.243 2.947 0.010 4.201 20 1.247 2.939 0.011 4.197 21 1.246 2.944 0.011 4.201 22 1.236 2.969 0.005 4.210 23 1.242 2.951 0.010 4.203 24 1.245 2.945 0.010 4.200 25 0.976 2.188 0.006 3.170 26 0.963 2.238 0.014 3.215 27 0.962 2.237 0.014 3.212 28 0.974 2.199 0.006 3.178 29 0.961 2.238 0.014 3.213 30 0.964 2.237 0.014 3.215 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 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.160 0.002 0.000 0.162 38 0.161 0.002 0.000 0.163 39 0.162 0.002 0.000 0.164 40 0.154 0.006 0.000 0.161 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 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 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 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.161 53 0.159 0.002 0.000 0.161 54 0.149 0.006 0.000 0.155 55 0.164 0.002 0.000 0.166 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 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.164 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.153 69 0.160 0.004 0.000 0.165 70 0.160 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.166 -------------------------------------------------- tot 33.11 55.78 3.04 91.93 total amount of memory used by VASP MPI-rank0 1508499. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8021. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 232.412 User time (sec): 229.205 System time (sec): 3.207 Elapsed time (sec): 232.491 Maximum memory used (kb): 2868328. Average memory used (kb): N/A Minor page faults: 200879 Major page faults: 0 Voluntary context switches: 2613