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 13:58:24 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 0.205 0.529 0.310- 31 1.10 32 1.11 8 1.86 7 1.88 2 0.257 0.398 0.261- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.127 0.458 0.211- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.655 0.638 0.503- 52 1.10 53 1.10 13 1.86 12 1.89 5 0.559 0.579 0.505- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.605 0.774 0.503- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.259 0.492 0.268- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.351 0.541 0.344- 43 1.49 42 1.49 18 1.66 25 1.76 10 0.440 0.476 0.344- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.365 0.424 0.469- 47 1.48 46 1.49 26 1.72 25 1.76 12 0.616 0.573 0.455- 22 1.65 21 1.66 5 1.87 4 1.89 13 0.653 0.724 0.458- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.646 0.421 0.452- 64 1.49 63 1.51 22 1.64 28 1.74 15 0.581 0.319 0.382- 65 1.50 66 1.51 30 1.71 28 1.73 16 0.576 0.365 0.576- 67 1.48 68 1.49 29 1.76 28 1.77 17 0.272 0.524 0.170- 33 0.98 7 1.66 18 0.299 0.512 0.339- 7 1.65 9 1.66 19 0.183 0.563 0.134- 40 0.97 8 1.68 20 0.123 0.598 0.256- 41 0.97 8 1.67 21 0.613 0.582 0.345- 54 0.98 12 1.66 22 0.635 0.499 0.479- 14 1.64 12 1.65 23 0.648 0.713 0.347- 61 0.97 13 1.68 24 0.700 0.765 0.473- 62 0.98 13 1.66 25 0.385 0.478 0.386- 10 1.74 9 1.76 11 1.76 26 0.336 0.462 0.554- 49 1.01 48 1.02 11 1.72 27 0.462 0.556 0.350- 50 1.02 51 1.02 10 1.73 28 0.601 0.368 0.469- 15 1.73 14 1.74 16 1.77 29 0.612 0.385 0.664- 69 0.97 70 0.98 16 1.76 30 0.615 0.257 0.344- 72 1.02 71 1.04 15 1.71 31 0.194 0.500 0.368- 1 1.10 32 0.213 0.580 0.334- 1 1.11 33 0.246 0.545 0.139- 17 0.98 34 0.252 0.375 0.327- 2 1.10 35 0.289 0.379 0.235- 2 1.10 36 0.230 0.381 0.217- 2 1.10 37 0.100 0.464 0.161- 3 1.10 38 0.111 0.440 0.273- 3 1.10 39 0.149 0.418 0.188- 3 1.10 40 0.164 0.586 0.092- 19 0.97 41 0.095 0.586 0.282- 20 0.97 42 0.367 0.561 0.254- 9 1.49 43 0.349 0.600 0.406- 9 1.49 44 0.464 0.424 0.397- 10 1.50 45 0.442 0.459 0.248- 10 1.49 46 0.334 0.375 0.428- 11 1.49 47 0.404 0.390 0.508- 11 1.48 48 0.304 0.478 0.543- 26 1.02 49 0.352 0.492 0.598- 26 1.01 50 0.485 0.571 0.305- 27 1.02 51 0.467 0.579 0.411- 27 1.02 52 0.651 0.639 0.576- 4 1.10 53 0.689 0.619 0.490- 4 1.10 54 0.625 0.624 0.324- 21 0.98 55 0.559 0.570 0.577- 5 1.10 56 0.537 0.542 0.473- 5 1.10 57 0.544 0.629 0.493- 5 1.10 58 0.604 0.825 0.473- 6 1.10 59 0.607 0.780 0.576- 6 1.10 60 0.573 0.750 0.488- 6 1.10 61 0.656 0.750 0.309- 23 0.97 62 0.701 0.801 0.518- 24 0.98 63 0.658 0.416 0.354- 14 1.51 64 0.685 0.400 0.506- 14 1.49 65 0.539 0.288 0.414- 15 1.50 66 0.573 0.363 0.301- 15 1.51 67 0.539 0.414 0.582- 16 1.48 68 0.559 0.295 0.587- 16 1.49 69 0.617 0.431 0.677- 29 0.97 70 0.638 0.356 0.676- 29 0.98 71 0.641 0.268 0.298- 30 1.04 72 0.625 0.218 0.384- 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) 0.205236520 0.528771150 0.309939180 0.257030250 0.398311470 0.261276540 0.126812100 0.457503270 0.211191130 0.655250000 0.637630080 0.502827980 0.558601250 0.579285130 0.504834840 0.605128060 0.774369500 0.502656170 0.258980430 0.491525090 0.268020020 0.158432510 0.537223230 0.229087290 0.350574530 0.541195890 0.344299250 0.439715000 0.476290210 0.344399960 0.364997180 0.423642420 0.469117150 0.615638720 0.573266120 0.455313580 0.652613420 0.723978160 0.457886760 0.645898210 0.420829600 0.451808830 0.581391040 0.319354610 0.381521710 0.575769190 0.365077060 0.575619010 0.271720390 0.524421520 0.170008340 0.298894000 0.511883800 0.338807440 0.182738180 0.563103480 0.134469300 0.123059480 0.598239620 0.256289850 0.612905110 0.581636010 0.345473120 0.635454450 0.498589570 0.479302220 0.648330000 0.713092770 0.347245920 0.700130260 0.765224580 0.473042510 0.385395420 0.477912000 0.385892370 0.335787430 0.461579980 0.553864690 0.461780970 0.556084210 0.350341140 0.600579700 0.368243060 0.468802320 0.612002240 0.384659610 0.663831980 0.615459710 0.256708770 0.343535010 0.193587400 0.500226630 0.368410120 0.213056180 0.579761110 0.333614270 0.246150120 0.544709870 0.139321500 0.251812400 0.375489110 0.327093920 0.288739740 0.379295550 0.234587330 0.230287690 0.381484200 0.216531330 0.100304340 0.463770600 0.161015070 0.111206250 0.439799000 0.273389590 0.149216980 0.417587540 0.187645480 0.164266440 0.586134010 0.091583450 0.094732740 0.585809370 0.282154890 0.367091940 0.561209190 0.254158800 0.349332380 0.599850880 0.405561920 0.463719720 0.423735970 0.397254150 0.441603490 0.458740650 0.247700360 0.333596450 0.374629200 0.428209100 0.404399840 0.389771110 0.507778010 0.303998510 0.477763700 0.542740300 0.351581190 0.491980300 0.597703420 0.484770100 0.570702810 0.304643730 0.467232450 0.578513880 0.410743870 0.651244830 0.638866890 0.575905450 0.689213520 0.618596240 0.490111490 0.625380090 0.623900750 0.323617080 0.558830040 0.569759210 0.577008330 0.536647160 0.542072150 0.473303490 0.544013810 0.629186180 0.493386860 0.604308440 0.824731680 0.473188690 0.607205980 0.779930630 0.575537080 0.573069390 0.750288190 0.487575570 0.656479930 0.750295290 0.309434680 0.700650830 0.800508690 0.518299340 0.657637950 0.415686990 0.354115720 0.685238970 0.400286340 0.506209810 0.539135080 0.287607370 0.413640790 0.572840280 0.362629520 0.300864340 0.538731650 0.413913440 0.582029550 0.559082370 0.295339920 0.587499220 0.617453110 0.431235970 0.677352520 0.637674710 0.355734710 0.675745150 0.640685780 0.267742860 0.298158890 0.625161880 0.218393320 0.384277930 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) 0.20523652 0.52877115 0.30993918 0.25703025 0.39831147 0.26127654 0.12681210 0.45750327 0.21119113 0.65525000 0.63763008 0.50282798 0.55860125 0.57928513 0.50483484 0.60512806 0.77436950 0.50265617 0.25898043 0.49152509 0.26802002 0.15843251 0.53722323 0.22908729 0.35057453 0.54119589 0.34429925 0.43971500 0.47629021 0.34439996 0.36499718 0.42364242 0.46911715 0.61563872 0.57326612 0.45531358 0.65261342 0.72397816 0.45788676 0.64589821 0.42082960 0.45180883 0.58139104 0.31935461 0.38152171 0.57576919 0.36507706 0.57561901 0.27172039 0.52442152 0.17000834 0.29889400 0.51188380 0.33880744 0.18273818 0.56310348 0.13446930 0.12305948 0.59823962 0.25628985 0.61290511 0.58163601 0.34547312 0.63545445 0.49858957 0.47930222 0.64833000 0.71309277 0.34724592 0.70013026 0.76522458 0.47304251 0.38539542 0.47791200 0.38589237 0.33578743 0.46157998 0.55386469 0.46178097 0.55608421 0.35034114 0.60057970 0.36824306 0.46880232 0.61200224 0.38465961 0.66383198 0.61545971 0.25670877 0.34353501 0.19358740 0.50022663 0.36841012 0.21305618 0.57976111 0.33361427 0.24615012 0.54470987 0.13932150 0.25181240 0.37548911 0.32709392 0.28873974 0.37929555 0.23458733 0.23028769 0.38148420 0.21653133 0.10030434 0.46377060 0.16101507 0.11120625 0.43979900 0.27338959 0.14921698 0.41758754 0.18764548 0.16426644 0.58613401 0.09158345 0.09473274 0.58580937 0.28215489 0.36709194 0.56120919 0.25415880 0.34933238 0.59985088 0.40556192 0.46371972 0.42373597 0.39725415 0.44160349 0.45874065 0.24770036 0.33359645 0.37462920 0.42820910 0.40439984 0.38977111 0.50777801 0.30399851 0.47776370 0.54274030 0.35158119 0.49198030 0.59770342 0.48477010 0.57070281 0.30464373 0.46723245 0.57851388 0.41074387 0.65124483 0.63886689 0.57590545 0.68921352 0.61859624 0.49011149 0.62538009 0.62390075 0.32361708 0.55883004 0.56975921 0.57700833 0.53664716 0.54207215 0.47330349 0.54401381 0.62918618 0.49338686 0.60430844 0.82473168 0.47318869 0.60720598 0.77993063 0.57553708 0.57306939 0.75028819 0.48757557 0.65647993 0.75029529 0.30943468 0.70065083 0.80050869 0.51829934 0.65763795 0.41568699 0.35411572 0.68523897 0.40028634 0.50620981 0.53913508 0.28760737 0.41364079 0.57284028 0.36262952 0.30086434 0.53873165 0.41391344 0.58202955 0.55908237 0.29533992 0.58749922 0.61745311 0.43123597 0.67735252 0.63767471 0.35573471 0.67574515 0.64068578 0.26774286 0.29815889 0.62516188 0.21839332 0.38427793 position of ions in cartesian coordinates (Angst): 6.15709560 10.57542300 4.64908770 7.71090750 7.96622940 3.91914810 3.80436300 9.15006540 3.16786695 19.65750000 12.75260160 7.54241970 16.75803750 11.58570260 7.57252260 18.15384180 15.48739000 7.53984255 7.76941290 9.83050180 4.02030030 4.75297530 10.74446460 3.43630935 10.51723590 10.82391780 5.16448875 13.19145000 9.52580420 5.16599940 10.94991540 8.47284840 7.03675725 18.46916160 11.46532240 6.82970370 19.57840260 14.47956320 6.86830140 19.37694630 8.41659200 6.77713245 17.44173120 6.38709220 5.72282565 17.27307570 7.30154120 8.63428515 8.15161170 10.48843040 2.55012510 8.96682000 10.23767600 5.08211160 5.48214540 11.26206960 2.01703950 3.69178440 11.96479240 3.84434775 18.38715330 11.63272020 5.18209680 19.06363350 9.97179140 7.18953330 19.44990000 14.26185540 5.20868880 21.00390780 15.30449160 7.09563765 11.56186260 9.55824000 5.78838555 10.07362290 9.23159960 8.30797035 13.85342910 11.12168420 5.25511710 18.01739100 7.36486120 7.03203480 18.36006720 7.69319220 9.95747970 18.46379130 5.13417540 5.15302515 5.80762200 10.00453260 5.52615180 6.39168540 11.59522220 5.00421405 7.38450360 10.89419740 2.08982250 7.55437200 7.50978220 4.90640880 8.66219220 7.58591100 3.51880995 6.90863070 7.62968400 3.24796995 3.00913020 9.27541200 2.41522605 3.33618750 8.79598000 4.10084385 4.47650940 8.35175080 2.81468220 4.92799320 11.72268020 1.37375175 2.84198220 11.71618740 4.23232335 11.01275820 11.22418380 3.81238200 10.47997140 11.99701760 6.08342880 13.91159160 8.47471940 5.95881225 13.24810470 9.17481300 3.71550540 10.00789350 7.49258400 6.42313650 12.13199520 7.79542220 7.61667015 9.11995530 9.55527400 8.14110450 10.54743570 9.83960600 8.96555130 14.54310300 11.41405620 4.56965595 14.01697350 11.57027760 6.16115805 19.53734490 12.77733780 8.63858175 20.67640560 12.37192480 7.35167235 18.76140270 12.47801500 4.85425620 16.76490120 11.39518420 8.65512495 16.09941480 10.84144300 7.09955235 16.32041430 12.58372360 7.40080290 18.12925320 16.49463360 7.09783035 18.21617940 15.59861260 8.63305620 17.19208170 15.00576380 7.31363355 19.69439790 15.00590580 4.64152020 21.01952490 16.01017380 7.77449010 19.72913850 8.31373980 5.31173580 20.55716910 8.00572680 7.59314715 16.17405240 5.75214740 6.20461185 17.18520840 7.25259040 4.51296510 16.16194950 8.27826880 8.73044325 16.77247110 5.90679840 8.81248830 18.52359330 8.62471940 10.16028780 19.13024130 7.11469420 10.13617725 19.22057340 5.35485720 4.47238335 18.75485640 4.36786640 5.76416895 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 563011. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7979. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2386 Maximum index for augmentation-charges 1428 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1448952E+04 (-0.4419471E+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 = 13986.78462714 -Hartree energ DENC = -19504.11536853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.79157540 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00623167 eigenvalues EBANDS = -1103.36496337 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.95205448 eV energy without entropy = 1448.94582282 energy(sigma->0) = 1448.94997726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224354E+04 (-0.1147670E+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 = 13986.78462714 -Hartree energ DENC = -19504.11536853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.79157540 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05562408 eigenvalues EBANDS = -2327.76873596 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.59767431 eV energy without entropy = 224.54205023 energy(sigma->0) = 224.57913295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5877617E+03 (-0.5845438E+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 = 13986.78462714 -Hartree energ DENC = -19504.11536853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.79157540 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03116358 eigenvalues EBANDS = -2915.50596273 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.16401296 eV energy without entropy = -363.19517654 energy(sigma->0) = -363.17440082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7032892E+02 (-0.7009896E+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 = 13986.78462714 -Hartree energ DENC = -19504.11536853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.79157540 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04145623 eigenvalues EBANDS = -2985.84517618 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.49293376 eV energy without entropy = -433.53439000 energy(sigma->0) = -433.50675251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1557826E+01 (-0.1555200E+01) number of electron 184.0000015 magnetization augmentation part 8.3001761 magnetization Broyden mixing: rms(total) = 0.42653E+01 rms(broyden)= 0.42628E+01 rms(prec ) = 0.44256E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.78462714 -Hartree energ DENC = -19504.11536853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.79157540 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04171783 eigenvalues EBANDS = -2987.40326348 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.05075946 eV energy without entropy = -435.09247729 energy(sigma->0) = -435.06466540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4611672E+02 (-0.1486547E+02) number of electron 184.0000015 magnetization augmentation part 6.3990856 magnetization Broyden mixing: rms(total) = 0.20794E+01 rms(broyden)= 0.20787E+01 rms(prec ) = 0.21180E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1493 1.1493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.78462714 -Hartree energ DENC = -19933.11693467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.14541333 PAW double counting = 10116.18161574 -9970.69619657 entropy T*S EENTRO = 0.05132951 eigenvalues EBANDS = -2532.52559868 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.93403860 eV energy without entropy = -388.98536811 energy(sigma->0) = -388.95114844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3455662E+01 (-0.1374892E+01) number of electron 184.0000015 magnetization augmentation part 6.1070880 magnetization Broyden mixing: rms(total) = 0.10426E+01 rms(broyden)= 0.10424E+01 rms(prec ) = 0.10678E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2851 1.2851 1.2851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.78462714 -Hartree energ DENC = -20075.82265432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.34896830 PAW double counting = 14988.95109723 -14844.18581471 entropy T*S EENTRO = 0.03067707 eigenvalues EBANDS = -2393.82698324 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.47837694 eV energy without entropy = -385.50905401 energy(sigma->0) = -385.48860263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1476122E+01 (-0.2093942E+00) number of electron 184.0000016 magnetization augmentation part 6.2023670 magnetization Broyden mixing: rms(total) = 0.43773E+00 rms(broyden)= 0.43764E+00 rms(prec ) = 0.45728E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4707 2.2664 1.0728 1.0728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.78462714 -Hartree energ DENC = -20148.79060489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.32829488 PAW double counting = 17194.12361210 -17049.57037794 entropy T*S EENTRO = 0.04911626 eigenvalues EBANDS = -2323.16862826 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.00225511 eV energy without entropy = -384.05137138 energy(sigma->0) = -384.01862720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.5294311E+00 (-0.1862686E+00) number of electron 184.0000015 magnetization augmentation part 6.1748422 magnetization Broyden mixing: rms(total) = 0.15075E+00 rms(broyden)= 0.15056E+00 rms(prec ) = 0.16985E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2929 2.2813 1.0811 0.9045 0.9045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.78462714 -Hartree energ DENC = -20231.19106646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.52068308 PAW double counting = 18879.38783664 -18735.14284265 entropy T*S EENTRO = 0.03271715 eigenvalues EBANDS = -2244.10648449 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47282399 eV energy without entropy = -383.50554114 energy(sigma->0) = -383.48372971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6948946E-01 (-0.4695008E-01) number of electron 184.0000014 magnetization augmentation part 6.1682163 magnetization Broyden mixing: rms(total) = 0.11070E+00 rms(broyden)= 0.11049E+00 rms(prec ) = 0.12773E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1817 2.3146 1.0632 1.0632 0.7338 0.7338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.78462714 -Hartree energ DENC = -20246.63751113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.91871030 PAW double counting = 18937.89754343 -18793.62350055 entropy T*S EENTRO = 0.03776120 eigenvalues EBANDS = -2229.02267052 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40333453 eV energy without entropy = -383.44109573 energy(sigma->0) = -383.41592160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3835280E-01 (-0.2126606E-01) number of electron 184.0000016 magnetization augmentation part 6.1625167 magnetization Broyden mixing: rms(total) = 0.10589E+00 rms(broyden)= 0.10569E+00 rms(prec ) = 0.12334E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1619 2.2634 1.0651 1.0651 1.2818 0.9166 0.3794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.78462714 -Hartree energ DENC = -20256.21357274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.15909673 PAW double counting = 18975.57417058 -18831.28002900 entropy T*S EENTRO = 0.05265615 eigenvalues EBANDS = -2219.68363619 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36498173 eV energy without entropy = -383.41763788 energy(sigma->0) = -383.38253378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1484349E-01 (-0.2871645E-01) number of electron 184.0000016 magnetization augmentation part 6.1662584 magnetization Broyden mixing: rms(total) = 0.10665E+00 rms(broyden)= 0.10632E+00 rms(prec ) = 0.12089E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1031 2.1641 1.6887 1.0552 1.0552 0.7149 0.7149 0.3289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.78462714 -Hartree energ DENC = -20270.13810873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.37285320 PAW double counting = 18960.53250645 -18816.18431128 entropy T*S EENTRO = 0.05650115 eigenvalues EBANDS = -2206.01591178 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35013825 eV energy without entropy = -383.40663940 energy(sigma->0) = -383.36897196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1926317E-01 (-0.5191053E-02) number of electron 184.0000015 magnetization augmentation part 6.1610067 magnetization Broyden mixing: rms(total) = 0.78611E-01 rms(broyden)= 0.78280E-01 rms(prec ) = 0.91719E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0698 2.0491 2.0491 1.0745 1.0745 0.7553 0.7553 0.4004 0.4004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.78462714 -Hartree energ DENC = -20279.02794609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.53721872 PAW double counting = 18951.44125410 -18807.07111057 entropy T*S EENTRO = 0.05452960 eigenvalues EBANDS = -2197.29115357 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33087508 eV energy without entropy = -383.38540468 energy(sigma->0) = -383.34905161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1501718E-01 (-0.1063407E-02) number of electron 184.0000015 magnetization augmentation part 6.1599650 magnetization Broyden mixing: rms(total) = 0.43857E-01 rms(broyden)= 0.43733E-01 rms(prec ) = 0.54737E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1079 2.2805 2.2805 1.0916 1.0916 0.8329 0.8329 0.7527 0.4041 0.4041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.78462714 -Hartree energ DENC = -20289.57965939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.71001720 PAW double counting = 18943.08501755 -18798.68888411 entropy T*S EENTRO = 0.05013823 eigenvalues EBANDS = -2186.91882011 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31585790 eV energy without entropy = -383.36599613 energy(sigma->0) = -383.33257064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.4301167E-03 (-0.1488537E-02) number of electron 184.0000015 magnetization augmentation part 6.1600844 magnetization Broyden mixing: rms(total) = 0.54884E-01 rms(broyden)= 0.54822E-01 rms(prec ) = 0.63776E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1238 2.6006 2.6006 1.0822 1.0822 0.8944 0.8944 0.8318 0.4590 0.3961 0.3961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.78462714 -Hartree energ DENC = -20300.69423330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.86943103 PAW double counting = 18929.88113317 -18785.46131758 entropy T*S EENTRO = 0.05288004 eigenvalues EBANDS = -2175.99051411 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31628802 eV energy without entropy = -383.36916806 energy(sigma->0) = -383.33391470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2718978E-02 (-0.9899460E-03) number of electron 184.0000015 magnetization augmentation part 6.1569459 magnetization Broyden mixing: rms(total) = 0.35565E-01 rms(broyden)= 0.35399E-01 rms(prec ) = 0.41435E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1261 2.8578 2.6066 1.1368 1.1368 1.0701 0.7976 0.7976 0.6040 0.6040 0.3877 0.3877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.78462714 -Hartree energ DENC = -20313.14602940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05015324 PAW double counting = 18911.35695268 -18766.91532069 entropy T*S EENTRO = 0.05079612 eigenvalues EBANDS = -2163.73645372 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31356904 eV energy without entropy = -383.36436517 energy(sigma->0) = -383.33050108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2924070E-02 (-0.7981387E-03) number of electron 184.0000015 magnetization augmentation part 6.1558290 magnetization Broyden mixing: rms(total) = 0.21025E-01 rms(broyden)= 0.20993E-01 rms(prec ) = 0.26090E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1517 3.3831 2.5332 1.1439 1.1439 1.0379 0.8783 0.8783 0.7120 0.7120 0.6154 0.3910 0.3910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.78462714 -Hartree energ DENC = -20318.88132137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12011907 PAW double counting = 18906.34393521 -18761.89761967 entropy T*S EENTRO = 0.05005886 eigenvalues EBANDS = -2158.07799794 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31649311 eV energy without entropy = -383.36655197 energy(sigma->0) = -383.33317940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7072114E-02 (-0.2766071E-03) number of electron 184.0000015 magnetization augmentation part 6.1556946 magnetization Broyden mixing: rms(total) = 0.19593E-01 rms(broyden)= 0.19571E-01 rms(prec ) = 0.23718E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2096 3.8672 2.5038 1.2689 1.2689 1.2559 0.9846 0.9846 0.7745 0.7745 0.6318 0.6318 0.3893 0.3893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.78462714 -Hartree energ DENC = -20325.86332930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17315851 PAW double counting = 18888.34666706 -18743.89041228 entropy T*S EENTRO = 0.04941076 eigenvalues EBANDS = -2151.16539272 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32356522 eV energy without entropy = -383.37297599 energy(sigma->0) = -383.34003548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1148244E-01 (-0.3941196E-03) number of electron 184.0000015 magnetization augmentation part 6.1549495 magnetization Broyden mixing: rms(total) = 0.10523E-01 rms(broyden)= 0.10443E-01 rms(prec ) = 0.12867E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1892 4.0825 2.4757 1.4247 1.4247 0.7825 0.7825 1.0315 0.9087 0.9087 0.7082 0.7082 0.6327 0.3890 0.3890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.78462714 -Hartree energ DENC = -20333.46517522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22566080 PAW double counting = 18879.04288886 -18734.58560972 entropy T*S EENTRO = 0.05062880 eigenvalues EBANDS = -2143.62977392 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33504766 eV energy without entropy = -383.38567646 energy(sigma->0) = -383.35192393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4668893E-02 (-0.1071398E-03) number of electron 184.0000015 magnetization augmentation part 6.1551765 magnetization Broyden mixing: rms(total) = 0.79358E-02 rms(broyden)= 0.79273E-02 rms(prec ) = 0.97707E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2367 4.4495 2.3064 2.3064 1.1374 1.0767 1.0767 0.9549 0.9549 0.7808 0.7808 0.6623 0.6623 0.6230 0.3889 0.3889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.78462714 -Hartree energ DENC = -20335.48332081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23447589 PAW double counting = 18878.58559626 -18734.12871897 entropy T*S EENTRO = 0.05001896 eigenvalues EBANDS = -2141.62410062 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33971656 eV energy without entropy = -383.38973551 energy(sigma->0) = -383.35638954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7321605E-02 (-0.5866635E-04) number of electron 184.0000015 magnetization augmentation part 6.1547238 magnetization Broyden mixing: rms(total) = 0.10189E-01 rms(broyden)= 0.10180E-01 rms(prec ) = 0.11499E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3368 5.5524 2.7073 2.5172 1.2383 1.0953 1.0953 1.0458 1.0458 0.7826 0.7826 0.7547 0.7547 0.6195 0.6195 0.3890 0.3890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.78462714 -Hartree energ DENC = -20338.32369429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24279876 PAW double counting = 18882.41773219 -18737.96280253 entropy T*S EENTRO = 0.04986651 eigenvalues EBANDS = -2138.79727153 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34703816 eV energy without entropy = -383.39690467 energy(sigma->0) = -383.36366033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.6327600E-02 (-0.3556581E-04) number of electron 184.0000015 magnetization augmentation part 6.1548210 magnetization Broyden mixing: rms(total) = 0.49170E-02 rms(broyden)= 0.49017E-02 rms(prec ) = 0.56668E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4069 6.3303 2.9284 2.3428 1.9187 1.1381 1.1381 1.0204 1.0204 0.7796 0.7796 0.9348 0.7548 0.7548 0.6491 0.6491 0.3890 0.3890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.78462714 -Hartree energ DENC = -20340.83972230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24369265 PAW double counting = 18883.32868741 -18738.87265518 entropy T*S EENTRO = 0.05006846 eigenvalues EBANDS = -2136.28976954 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35336576 eV energy without entropy = -383.40343422 energy(sigma->0) = -383.37005525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5398098E-02 (-0.5215406E-04) number of electron 184.0000015 magnetization augmentation part 6.1550856 magnetization Broyden mixing: rms(total) = 0.43471E-02 rms(broyden)= 0.43238E-02 rms(prec ) = 0.48241E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4164 6.8003 3.0945 2.3719 1.7394 1.1755 1.1755 1.1572 1.1572 0.8749 0.8749 0.7832 0.7832 0.7131 0.7131 0.6519 0.6519 0.3890 0.3890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.78462714 -Hartree energ DENC = -20341.85145331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23679724 PAW double counting = 18885.65057566 -18741.19286506 entropy T*S EENTRO = 0.05005335 eigenvalues EBANDS = -2135.27820446 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35876386 eV energy without entropy = -383.40881721 energy(sigma->0) = -383.37544831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.1517162E-02 (-0.7728959E-05) number of electron 184.0000015 magnetization augmentation part 6.1547604 magnetization Broyden mixing: rms(total) = 0.26187E-02 rms(broyden)= 0.26024E-02 rms(prec ) = 0.29685E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4193 7.1111 3.1349 2.3708 1.4791 1.2178 1.2178 1.2341 1.2341 0.7980 0.7980 0.9200 0.9200 0.7967 0.7967 0.8400 0.6595 0.6595 0.3890 0.3890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.78462714 -Hartree energ DENC = -20342.10685236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23630485 PAW double counting = 18886.20412230 -18741.74666641 entropy T*S EENTRO = 0.04998865 eigenvalues EBANDS = -2135.02351078 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36028102 eV energy without entropy = -383.41026967 energy(sigma->0) = -383.37694390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1086551E-02 (-0.4451983E-05) number of electron 184.0000015 magnetization augmentation part 6.1548834 magnetization Broyden mixing: rms(total) = 0.15466E-02 rms(broyden)= 0.15398E-02 rms(prec ) = 0.18863E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4929 7.4777 3.8028 2.3392 2.3392 1.4970 1.2025 1.2025 0.9846 0.9846 1.0139 1.0139 0.8028 0.8028 0.7532 0.7532 0.7904 0.6598 0.6598 0.3890 0.3890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.78462714 -Hartree energ DENC = -20342.24827644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23410852 PAW double counting = 18886.25481935 -18741.79684613 entropy T*S EENTRO = 0.05006983 eigenvalues EBANDS = -2134.88157543 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36136757 eV energy without entropy = -383.41143740 energy(sigma->0) = -383.37805751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.2244339E-02 (-0.1421890E-04) number of electron 184.0000015 magnetization augmentation part 6.1547403 magnetization Broyden mixing: rms(total) = 0.13309E-02 rms(broyden)= 0.13282E-02 rms(prec ) = 0.14817E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5111 7.8809 4.0740 2.4775 2.4775 1.3161 1.3161 1.2285 1.2285 0.9443 0.9443 0.7981 0.7981 1.0393 0.7705 0.7705 0.7778 0.7778 0.6677 0.6677 0.3890 0.3890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.78462714 -Hartree energ DENC = -20342.40125947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22995927 PAW double counting = 18888.58861131 -18744.13071433 entropy T*S EENTRO = 0.05006461 eigenvalues EBANDS = -2134.72660603 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36361191 eV energy without entropy = -383.41367652 energy(sigma->0) = -383.38030011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.4492147E-03 (-0.1678867E-05) number of electron 184.0000015 magnetization augmentation part 6.1547197 magnetization Broyden mixing: rms(total) = 0.11040E-02 rms(broyden)= 0.11019E-02 rms(prec ) = 0.12498E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5236 7.9626 4.2943 2.5574 2.5574 1.5719 1.5719 1.2017 1.2017 0.9814 0.9814 1.0776 0.7978 0.7978 0.7641 0.7641 0.3890 0.3890 0.7847 0.7847 0.7675 0.6603 0.6603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.78462714 -Hartree energ DENC = -20342.44595001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22894209 PAW double counting = 18888.39193550 -18743.93397081 entropy T*S EENTRO = 0.04997915 eigenvalues EBANDS = -2134.68132976 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36406112 eV energy without entropy = -383.41404027 energy(sigma->0) = -383.38072084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3525955E-03 (-0.1397946E-05) number of electron 184.0000015 magnetization augmentation part 6.1547215 magnetization Broyden mixing: rms(total) = 0.87132E-03 rms(broyden)= 0.87101E-03 rms(prec ) = 0.97968E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5645 8.2869 5.1373 2.6267 2.6267 1.6039 1.3512 1.3512 1.2188 1.2188 0.9922 0.9922 0.8022 0.8022 0.9005 0.9005 0.7776 0.7776 0.3890 0.3890 0.6626 0.6626 0.7809 0.7331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.78462714 -Hartree energ DENC = -20342.46188171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22839839 PAW double counting = 18887.90569110 -18743.44784602 entropy T*S EENTRO = 0.04998155 eigenvalues EBANDS = -2134.66508976 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36441372 eV energy without entropy = -383.41439527 energy(sigma->0) = -383.38107423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2117424E-03 (-0.9368602E-06) number of electron 184.0000015 magnetization augmentation part 6.1547127 magnetization Broyden mixing: rms(total) = 0.26801E-03 rms(broyden)= 0.26399E-03 rms(prec ) = 0.31326E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5650 8.3540 5.2961 2.6512 2.6512 1.9079 1.3573 1.3573 1.2430 1.2430 0.9396 0.9396 0.8007 0.8007 0.9599 0.9599 0.3890 0.3890 0.7716 0.7716 0.8593 0.7958 0.7958 0.6633 0.6633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.78462714 -Hartree energ DENC = -20342.48857212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22840160 PAW double counting = 18887.80532483 -18743.34760965 entropy T*S EENTRO = 0.05001420 eigenvalues EBANDS = -2134.63851704 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36462546 eV energy without entropy = -383.41463966 energy(sigma->0) = -383.38129686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7828346E-04 (-0.3119667E-06) number of electron 184.0000015 magnetization augmentation part 6.1547082 magnetization Broyden mixing: rms(total) = 0.30009E-03 rms(broyden)= 0.29919E-03 rms(prec ) = 0.33845E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5973 8.4975 5.5473 2.7559 2.7559 1.8799 1.8799 1.3665 1.3665 1.2069 1.2069 0.9267 0.9267 0.8006 0.8006 0.9936 0.9936 0.3890 0.3890 0.7695 0.7695 0.8159 0.8159 0.6633 0.6633 0.7534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.78462714 -Hartree energ DENC = -20342.49990092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22844066 PAW double counting = 18887.58234595 -18743.12462250 entropy T*S EENTRO = 0.05002335 eigenvalues EBANDS = -2134.62732301 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36470375 eV energy without entropy = -383.41472709 energy(sigma->0) = -383.38137819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.8382657E-04 (-0.2296168E-06) number of electron 184.0000015 magnetization augmentation part 6.1547223 magnetization Broyden mixing: rms(total) = 0.27226E-03 rms(broyden)= 0.27211E-03 rms(prec ) = 0.30487E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6166 8.5916 5.8385 3.1131 2.5388 2.2209 2.2209 1.2361 1.2361 1.1985 1.1985 1.0813 1.0813 0.9482 0.9482 0.8004 0.8004 0.3890 0.3890 0.7713 0.7713 0.8611 0.8611 0.8048 0.8048 0.6627 0.6627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.78462714 -Hartree energ DENC = -20342.50997548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22820777 PAW double counting = 18887.35483550 -18742.89711237 entropy T*S EENTRO = 0.05002822 eigenvalues EBANDS = -2134.61710394 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36478757 eV energy without entropy = -383.41481580 energy(sigma->0) = -383.38146365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3288232E-04 (-0.1227860E-06) number of electron 184.0000015 magnetization augmentation part 6.1547270 magnetization Broyden mixing: rms(total) = 0.95401E-04 rms(broyden)= 0.94646E-04 rms(prec ) = 0.11191E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6439 8.6462 6.1280 3.6301 2.5242 2.3198 1.7282 1.7282 1.3409 1.3409 1.2614 1.2614 0.9374 0.9374 0.8005 0.8005 0.3890 0.3890 1.0963 0.7708 0.7708 0.9034 0.9034 0.6629 0.6629 0.8295 0.8295 0.7936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.78462714 -Hartree energ DENC = -20342.52035633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22834004 PAW double counting = 18887.37568682 -18742.91798093 entropy T*S EENTRO = 0.05001959 eigenvalues EBANDS = -2134.60686237 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36482045 eV energy without entropy = -383.41484004 energy(sigma->0) = -383.38149365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2022168E-04 (-0.9406030E-07) number of electron 184.0000015 magnetization augmentation part 6.1547242 magnetization Broyden mixing: rms(total) = 0.85300E-04 rms(broyden)= 0.84907E-04 rms(prec ) = 0.95223E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6664 8.7761 6.4716 4.0730 2.5170 2.5170 1.3077 1.3077 1.5529 1.3688 1.3688 1.4316 1.4316 0.9352 0.9352 0.8005 0.8005 0.3890 0.3890 0.7712 0.7712 1.0534 0.6629 0.6629 0.8757 0.8757 0.9108 0.9108 0.7924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.78462714 -Hartree energ DENC = -20342.52660738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22843258 PAW double counting = 18887.34190358 -18742.88419015 entropy T*S EENTRO = 0.05001391 eigenvalues EBANDS = -2134.60072594 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36484068 eV energy without entropy = -383.41485458 energy(sigma->0) = -383.38151198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.8867450E-05 (-0.3789233E-07) number of electron 184.0000015 magnetization augmentation part 6.1547242 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13986.78462714 -Hartree energ DENC = -20342.52892924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22838361 PAW double counting = 18887.36001495 -18742.90229107 entropy T*S EENTRO = 0.05001890 eigenvalues EBANDS = -2134.59837942 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36484954 eV energy without entropy = -383.41486845 energy(sigma->0) = -383.38152251 -------------------------------------------------------------------------------------------------------- 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 -57.5987 2 -57.4222 3 -57.9736 4 -57.6553 5 -57.5876 6 -58.0237 7 -93.0614 8 -93.5328 9 -93.1013 10 -92.8037 11 -92.7809 12 -93.2072 13 -93.5630 14 -93.1605 15 -92.7582 16 -92.8971 17 -79.3669 18 -79.6996 19 -80.4263 20 -80.2507 21 -79.4981 22 -79.8603 23 -80.4809 24 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-65.72164 -0.50360 0.41451 -1.55604 augment 10.98904 10.17362 10.14885 -0.32998 1.41761 -0.04699 Kinetic 2746.96348 2741.96025 2722.00910 -7.19289 20.11790 4.07942 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.8711631 -8.4429350 -13.2555837 -0.7844340 0.7073201 0.2583012 in kB -1.9352812 -1.5030088 -2.3597551 -0.1396447 0.1259169 0.0459827 external PRESSURE = -1.9326817 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 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-.242E-12 -.242E-12 -.192E-12 -.401E+02 0.577E+02 0.308E+02 -.729E-04 -.546E-03 -.783E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.15710 10.57542 4.64909 -0.059587 0.021086 -0.063570 7.71091 7.96623 3.91915 0.008003 0.074044 0.000783 3.80436 9.15007 3.16787 0.003873 -0.016164 -0.003120 19.65750 12.75260 7.54242 -0.094936 -0.201518 -0.031379 16.75804 11.58570 7.57252 0.001690 0.058724 -0.039018 18.15384 15.48739 7.53984 -0.015057 0.016196 0.002214 7.76941 9.83050 4.02030 0.040216 0.004852 -0.059767 4.75298 10.74446 3.43631 -0.012152 -0.010354 -0.060702 10.51724 10.82392 5.16449 -0.100883 -0.214393 -0.053565 13.19145 9.52580 5.16600 0.005077 -0.023530 0.072410 10.94992 8.47285 7.03676 -0.043074 0.092157 -0.255802 18.46916 11.46532 6.82970 0.009095 0.128106 -0.063780 19.57840 14.47956 6.86830 -0.044285 -0.030519 -0.110989 19.37695 8.41659 6.77713 0.134231 -0.156307 -0.329605 17.44173 6.38709 5.72283 -0.555770 0.170687 -0.522189 17.27308 7.30154 8.63429 0.662418 -0.012614 0.454229 8.15161 10.48843 2.55013 -0.108795 0.011755 -0.012880 8.96682 10.23768 5.08211 0.282563 0.109722 0.073577 5.48215 11.26207 2.01704 0.116038 -0.125585 0.201915 3.69178 11.96479 3.84435 0.111047 0.037231 -0.037849 18.38715 11.63272 5.18210 0.012807 -0.000698 0.107204 19.06363 9.97179 7.18953 -0.022618 0.073605 0.053934 19.44990 14.26186 5.20869 -0.055609 -0.126985 0.159435 21.00391 15.30449 7.09564 0.131152 0.446294 0.361443 11.56186 9.55824 5.78839 -0.089418 0.094068 -0.010031 10.07362 9.23160 8.30797 -0.262617 -0.036357 -0.068386 13.85343 11.12168 5.25512 -0.081675 -0.000302 0.299092 18.01739 7.36486 7.03203 0.142489 0.300618 0.549956 18.36007 7.69319 9.95748 -2.443569 -1.548788 -1.596817 18.46379 5.13418 5.15303 0.989790 -0.221233 -0.607515 5.80762 10.00453 5.52615 0.002014 0.010734 0.015949 6.39169 11.59522 5.00421 0.009184 -0.021648 0.011057 7.38450 10.89420 2.08982 0.072256 -0.036570 0.031489 7.55437 7.50978 4.90641 -0.011164 -0.027804 0.033586 8.66219 7.58591 3.51881 0.015592 -0.011054 -0.005566 6.90863 7.62968 3.24797 -0.042327 -0.038925 -0.031294 3.00913 9.27541 2.41523 0.030199 -0.000280 0.025453 3.33619 8.79598 4.10084 0.006502 0.008350 -0.021823 4.47651 8.35175 2.81468 -0.026659 0.025781 0.009371 4.92799 11.72268 1.37375 -0.128305 0.103843 -0.140486 2.84198 11.71619 4.23232 -0.105637 -0.033235 0.050404 11.01276 11.22418 3.81238 -0.031861 -0.012933 0.085290 10.47997 11.99702 6.08343 -0.005578 0.007078 0.004853 13.91159 8.47472 5.95881 -0.014418 0.045851 -0.044276 13.24810 9.17481 3.71551 0.004660 0.002203 -0.004678 10.00789 7.49258 6.42314 0.006821 -0.005327 0.018633 12.13200 7.79542 7.61667 0.109179 -0.071532 0.073121 9.11996 9.55527 8.14110 0.135350 -0.048440 0.022318 10.54744 9.83961 8.96555 0.076975 0.118096 0.129252 14.54310 11.41406 4.56966 0.084759 0.052382 -0.046536 14.01697 11.57028 6.16116 -0.022532 -0.110531 -0.273102 19.53734 12.77734 8.63858 -0.001097 0.016930 0.019347 20.67641 12.37192 7.35167 0.022122 0.024033 -0.009693 18.76140 12.47801 4.85426 -0.005207 -0.007688 0.002324 16.76490 11.39518 8.65512 -0.004372 -0.000162 0.033537 16.09941 10.84144 7.09955 0.003003 -0.007692 0.012217 16.32041 12.58372 7.40080 0.026277 -0.057012 0.017979 18.12925 16.49463 7.09783 0.007322 0.024674 -0.006854 18.21618 15.59861 8.63306 0.004305 0.006223 0.024015 17.19208 15.00576 7.31363 -0.037320 -0.021774 -0.004561 19.69440 15.00591 4.64152 0.042739 0.125029 -0.099157 21.01952 16.01017 7.77449 -0.010739 -0.353842 -0.342643 19.72914 8.31374 5.31174 -0.054423 0.021659 0.232608 20.55717 8.00573 7.59315 -0.038733 0.006317 0.009845 16.17405 5.75215 6.20461 0.082600 0.041422 0.008794 17.18521 7.25259 4.51297 0.067075 -0.166460 0.241350 16.16195 8.27827 8.73044 -0.114338 0.107394 0.022072 16.77247 5.90680 8.81249 0.007225 0.032334 0.024875 18.52359 8.62472 10.16029 0.504246 2.353704 0.580813 19.13024 7.11469 10.13618 1.437664 -0.965633 0.378675 19.22057 5.35486 4.47238 -0.698552 -0.185936 0.617351 18.75486 4.36787 5.76417 -0.065251 0.136643 -0.115141 ----------------------------------------------------------------------------------- total drift: -0.017094 -0.031567 0.012983 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.3648495435 eV energy without entropy= -383.4148684472 energy(sigma->0) = -383.38152251 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.492 0.013 2.176 2 0.672 1.506 0.017 2.196 3 0.671 1.502 0.017 2.190 4 0.671 1.493 0.013 2.177 5 0.672 1.504 0.017 2.194 6 0.672 1.506 0.017 2.195 7 0.667 0.960 0.334 1.961 8 0.672 0.956 0.316 1.945 9 0.677 0.953 0.260 1.890 10 0.678 0.981 0.237 1.897 11 0.680 0.983 0.235 1.898 12 0.665 0.957 0.333 1.955 13 0.673 0.962 0.320 1.955 14 0.672 0.963 0.275 1.910 15 0.678 0.988 0.245 1.911 16 0.679 0.967 0.224 1.870 17 1.244 2.947 0.010 4.202 18 1.236 2.968 0.005 4.209 19 1.241 2.955 0.010 4.207 20 1.245 2.945 0.010 4.201 21 1.244 2.947 0.010 4.201 22 1.234 2.980 0.005 4.218 23 1.242 2.954 0.010 4.205 24 1.245 2.940 0.010 4.195 25 0.974 2.189 0.006 3.169 26 0.963 2.237 0.014 3.215 27 0.963 2.232 0.014 3.209 28 0.975 2.200 0.006 3.181 29 0.963 2.276 0.016 3.255 30 0.964 2.222 0.013 3.200 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.165 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 0.156 0.006 0.000 0.162 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 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.153 0.001 0.000 0.153 48 0.160 0.004 0.000 0.164 49 0.162 0.004 0.000 0.166 50 0.161 0.004 0.000 0.165 51 0.159 0.004 0.000 0.163 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 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 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.164 61 0.155 0.006 0.000 0.161 62 0.152 0.005 0.000 0.158 63 0.150 0.001 0.000 0.151 64 0.152 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.149 0.001 0.000 0.150 67 0.153 0.001 0.000 0.153 68 0.152 0.001 0.000 0.152 69 0.175 0.005 0.000 0.181 70 0.172 0.005 0.000 0.177 71 0.155 0.004 0.000 0.158 72 0.160 0.004 0.000 0.164 -------------------------------------------------- tot 33.11 55.78 3.02 91.91 total amount of memory used by VASP MPI-rank0 563011. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7979. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 679.519 User time (sec): 606.507 System time (sec): 73.012 Elapsed time (sec): 681.502 Maximum memory used (kb): 1307336. Average memory used (kb): N/A Minor page faults: 383292 Major page faults: 0 Voluntary context switches: 12240