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 2024.09.28 23:55:07 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.218 0.526 0.331- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.270 0.396 0.282- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.140 0.455 0.232- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.642 0.640 0.481- 53 1.10 52 1.10 13 1.86 12 1.86 5 0.548 0.583 0.487- 55 1.08 56 1.09 57 1.11 12 1.83 6 0.592 0.777 0.481- 58 1.10 60 1.10 59 1.10 13 1.87 7 0.272 0.489 0.289- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.172 0.535 0.250- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.364 0.538 0.365- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.451 0.473 0.364- 45 1.47 44 1.51 25 1.72 27 1.73 11 0.378 0.422 0.490- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.603 0.576 0.435- 22 1.64 21 1.67 5 1.83 4 1.86 13 0.640 0.726 0.437- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.633 0.423 0.430- 64 1.49 63 1.50 22 1.65 28 1.73 15 0.568 0.321 0.360- 65 1.49 66 1.50 30 1.72 28 1.76 16 0.563 0.368 0.554- 67 1.49 68 1.49 29 1.73 28 1.75 17 0.285 0.522 0.192- 33 0.98 7 1.65 18 0.312 0.510 0.360- 9 1.65 7 1.65 19 0.196 0.561 0.156- 40 0.97 8 1.68 20 0.136 0.596 0.277- 41 0.97 8 1.67 21 0.600 0.584 0.324- 54 0.99 12 1.67 22 0.622 0.501 0.458- 12 1.64 14 1.65 23 0.635 0.715 0.326- 61 0.97 13 1.68 24 0.687 0.768 0.452- 62 0.97 13 1.66 25 0.398 0.476 0.407- 10 1.72 9 1.75 11 1.76 26 0.349 0.459 0.575- 48 1.02 49 1.02 11 1.72 27 0.471 0.554 0.366- 51 1.02 50 1.03 10 1.73 28 0.588 0.371 0.449- 14 1.73 16 1.75 15 1.76 29 0.598 0.386 0.641- 69 1.02 70 1.02 16 1.73 30 0.603 0.259 0.322- 72 1.01 71 1.01 15 1.72 31 0.207 0.498 0.390- 1 1.10 32 0.226 0.577 0.355- 1 1.10 33 0.259 0.543 0.161- 17 0.98 34 0.265 0.373 0.348- 2 1.10 35 0.302 0.377 0.256- 2 1.10 36 0.243 0.379 0.238- 2 1.10 37 0.113 0.461 0.182- 3 1.10 38 0.124 0.437 0.295- 3 1.10 39 0.162 0.415 0.209- 3 1.10 40 0.178 0.584 0.113- 19 0.97 41 0.108 0.584 0.303- 20 0.97 42 0.380 0.559 0.276- 9 1.49 43 0.363 0.597 0.426- 9 1.49 44 0.477 0.422 0.418- 10 1.51 45 0.455 0.456 0.269- 10 1.47 46 0.347 0.372 0.449- 11 1.49 47 0.417 0.387 0.529- 11 1.49 48 0.317 0.476 0.564- 26 1.02 49 0.365 0.490 0.619- 26 1.02 50 0.497 0.569 0.327- 27 1.03 51 0.477 0.576 0.426- 27 1.02 52 0.638 0.641 0.554- 4 1.10 53 0.676 0.621 0.469- 4 1.10 54 0.612 0.626 0.302- 21 0.99 55 0.546 0.572 0.557- 5 1.08 56 0.529 0.544 0.456- 5 1.09 57 0.532 0.631 0.472- 5 1.11 58 0.591 0.827 0.452- 6 1.10 59 0.594 0.782 0.554- 6 1.10 60 0.560 0.753 0.466- 6 1.10 61 0.643 0.753 0.288- 23 0.97 62 0.688 0.803 0.497- 24 0.97 63 0.644 0.418 0.333- 14 1.50 64 0.672 0.403 0.485- 14 1.49 65 0.526 0.290 0.393- 15 1.49 66 0.560 0.365 0.280- 15 1.50 67 0.526 0.417 0.561- 16 1.49 68 0.546 0.298 0.567- 16 1.49 69 0.605 0.435 0.657- 29 1.02 70 0.625 0.357 0.655- 29 1.02 71 0.627 0.270 0.278- 30 1.01 72 0.612 0.221 0.363- 30 1.01 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) 0.218189950 0.526328020 0.331129170 0.270205820 0.396174120 0.282265350 0.140002940 0.455085130 0.232400670 0.642157560 0.639557030 0.481390180 0.548326580 0.582937150 0.486970460 0.592038870 0.776637550 0.481444460 0.272162500 0.489361190 0.289392460 0.171537100 0.534826560 0.250099160 0.363662930 0.538435050 0.365318070 0.451326700 0.472852300 0.364320670 0.377843270 0.421566280 0.490231190 0.603193970 0.575960640 0.434615060 0.639653250 0.726145060 0.436768340 0.632678020 0.422926200 0.430074150 0.568135370 0.321203900 0.359645330 0.562527610 0.367574640 0.553861960 0.284744670 0.522352810 0.191513080 0.312185670 0.509714860 0.360219860 0.196045570 0.560712490 0.155885410 0.136206080 0.595823310 0.277104530 0.599749790 0.584007250 0.324181900 0.622186280 0.501050720 0.457883240 0.635250470 0.715353700 0.326158700 0.687158560 0.767561010 0.452364300 0.398275030 0.475543750 0.407115630 0.348834240 0.459171060 0.575237550 0.470644580 0.554148410 0.366445080 0.587518620 0.371005190 0.448501160 0.598017700 0.386287500 0.641288670 0.602896170 0.258851560 0.322166410 0.206635710 0.497683460 0.389579550 0.226094020 0.577123600 0.355281470 0.259239850 0.542524190 0.160736610 0.265054420 0.373146140 0.348077820 0.301923080 0.377080480 0.255546260 0.243434680 0.379030600 0.237611780 0.113486630 0.461275410 0.182330820 0.124460700 0.437329850 0.294592130 0.162414820 0.415270690 0.208777220 0.177529020 0.583730430 0.112629220 0.107809010 0.583542260 0.303151390 0.379996860 0.558503410 0.275575100 0.362516040 0.597297970 0.426352640 0.476873680 0.422246720 0.418473100 0.455003400 0.456407120 0.269094170 0.346545120 0.372266050 0.449488990 0.417476900 0.387159520 0.528955730 0.317300680 0.475670570 0.564238860 0.364820970 0.489544860 0.619081680 0.496968710 0.568508630 0.326743490 0.476659570 0.576377440 0.426423640 0.637818720 0.641027440 0.554486310 0.676128160 0.620836220 0.469087390 0.612477090 0.626327380 0.302199760 0.546209890 0.572241150 0.557487960 0.528602770 0.543891270 0.455554000 0.531582320 0.631335130 0.472486000 0.591261300 0.827048050 0.452011200 0.594071650 0.782152420 0.554390690 0.559946060 0.752501990 0.466232380 0.643322220 0.752788720 0.288262580 0.687570390 0.802571550 0.496949460 0.644325750 0.418061090 0.333275100 0.671982920 0.402781400 0.484870290 0.526162520 0.289746130 0.392534830 0.559721170 0.364564820 0.280158770 0.525663790 0.416964900 0.561356600 0.545588040 0.298077030 0.566530320 0.604583530 0.435062850 0.656715530 0.625183640 0.357098740 0.654902490 0.627471230 0.270051070 0.278162230 0.612404950 0.221299720 0.363420360 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) 0.21818995 0.52632802 0.33112917 0.27020582 0.39617412 0.28226535 0.14000294 0.45508513 0.23240067 0.64215756 0.63955703 0.48139018 0.54832658 0.58293715 0.48697046 0.59203887 0.77663755 0.48144446 0.27216250 0.48936119 0.28939246 0.17153710 0.53482656 0.25009916 0.36366293 0.53843505 0.36531807 0.45132670 0.47285230 0.36432067 0.37784327 0.42156628 0.49023119 0.60319397 0.57596064 0.43461506 0.63965325 0.72614506 0.43676834 0.63267802 0.42292620 0.43007415 0.56813537 0.32120390 0.35964533 0.56252761 0.36757464 0.55386196 0.28474467 0.52235281 0.19151308 0.31218567 0.50971486 0.36021986 0.19604557 0.56071249 0.15588541 0.13620608 0.59582331 0.27710453 0.59974979 0.58400725 0.32418190 0.62218628 0.50105072 0.45788324 0.63525047 0.71535370 0.32615870 0.68715856 0.76756101 0.45236430 0.39827503 0.47554375 0.40711563 0.34883424 0.45917106 0.57523755 0.47064458 0.55414841 0.36644508 0.58751862 0.37100519 0.44850116 0.59801770 0.38628750 0.64128867 0.60289617 0.25885156 0.32216641 0.20663571 0.49768346 0.38957955 0.22609402 0.57712360 0.35528147 0.25923985 0.54252419 0.16073661 0.26505442 0.37314614 0.34807782 0.30192308 0.37708048 0.25554626 0.24343468 0.37903060 0.23761178 0.11348663 0.46127541 0.18233082 0.12446070 0.43732985 0.29459213 0.16241482 0.41527069 0.20877722 0.17752902 0.58373043 0.11262922 0.10780901 0.58354226 0.30315139 0.37999686 0.55850341 0.27557510 0.36251604 0.59729797 0.42635264 0.47687368 0.42224672 0.41847310 0.45500340 0.45640712 0.26909417 0.34654512 0.37226605 0.44948899 0.41747690 0.38715952 0.52895573 0.31730068 0.47567057 0.56423886 0.36482097 0.48954486 0.61908168 0.49696871 0.56850863 0.32674349 0.47665957 0.57637744 0.42642364 0.63781872 0.64102744 0.55448631 0.67612816 0.62083622 0.46908739 0.61247709 0.62632738 0.30219976 0.54620989 0.57224115 0.55748796 0.52860277 0.54389127 0.45555400 0.53158232 0.63133513 0.47248600 0.59126130 0.82704805 0.45201120 0.59407165 0.78215242 0.55439069 0.55994606 0.75250199 0.46623238 0.64332222 0.75278872 0.28826258 0.68757039 0.80257155 0.49694946 0.64432575 0.41806109 0.33327510 0.67198292 0.40278140 0.48487029 0.52616252 0.28974613 0.39253483 0.55972117 0.36456482 0.28015877 0.52566379 0.41696490 0.56135660 0.54558804 0.29807703 0.56653032 0.60458353 0.43506285 0.65671553 0.62518364 0.35709874 0.65490249 0.62747123 0.27005107 0.27816223 0.61240495 0.22129972 0.36342036 position of ions in cartesian coordinates (Angst): 6.54569850 10.52656040 4.96693755 8.10617460 7.92348240 4.23398025 4.20008820 9.10170260 3.48601005 19.26472680 12.79114060 7.22085270 16.44979740 11.65874300 7.30455690 17.76116610 15.53275100 7.22166690 8.16487500 9.78722380 4.34088690 5.14611300 10.69653120 3.75148740 10.90988790 10.76870100 5.47977105 13.53980100 9.45704600 5.46481005 11.33529810 8.43132560 7.35346785 18.09581910 11.51921280 6.51922590 19.18959750 14.52290120 6.55152510 18.98034060 8.45852400 6.45111225 17.04406110 6.42407800 5.39467995 16.87582830 7.35149280 8.30792940 8.54234010 10.44705620 2.87269620 9.36557010 10.19429720 5.40329790 5.88136710 11.21424980 2.33828115 4.08618240 11.91646620 4.15656795 17.99249370 11.68014500 4.86272850 18.66558840 10.02101440 6.86824860 19.05751410 14.30707400 4.89238050 20.61475680 15.35122020 6.78546450 11.94825090 9.51087500 6.10673445 10.46502720 9.18342120 8.62856325 14.11933740 11.08296820 5.49667620 17.62555860 7.42010380 6.72751740 17.94053100 7.72575000 9.61933005 18.08688510 5.17703120 4.83249615 6.19907130 9.95366920 5.84369325 6.78282060 11.54247200 5.32922205 7.77719550 10.85048380 2.41104915 7.95163260 7.46292280 5.22116730 9.05769240 7.54160960 3.83319390 7.30304040 7.58061200 3.56417670 3.40459890 9.22550820 2.73496230 3.73382100 8.74659700 4.41888195 4.87244460 8.30541380 3.13165830 5.32587060 11.67460860 1.68943830 3.23427030 11.67084520 4.54727085 11.39990580 11.17006820 4.13362650 10.87548120 11.94595940 6.39528960 14.30621040 8.44493440 6.27709650 13.65010200 9.12814240 4.03641255 10.39635360 7.44532100 6.74233485 12.52430700 7.74319040 7.93433595 9.51902040 9.51341140 8.46358290 10.94462910 9.79089720 9.28622520 14.90906130 11.37017260 4.90115235 14.29978710 11.52754880 6.39635460 19.13456160 12.82054880 8.31729465 20.28384480 12.41672440 7.03631085 18.37431270 12.52654760 4.53299640 16.38629670 11.44482300 8.36231940 15.85808310 10.87782540 6.83331000 15.94746960 12.62670260 7.08729000 17.73783900 16.54096100 6.78016800 17.82214950 15.64304840 8.31586035 16.79838180 15.05003980 6.99348570 19.29966660 15.05577440 4.32393870 20.62711170 16.05143100 7.45424190 19.32977250 8.36122180 4.99912650 20.15948760 8.05562800 7.27305435 15.78487560 5.79492260 5.88802245 16.79163510 7.29129640 4.20238155 15.76991370 8.33929800 8.42034900 16.36764120 5.96154060 8.49795480 18.13750590 8.70125700 9.85073295 18.75550920 7.14197480 9.82353735 18.82413690 5.40102140 4.17243345 18.37214850 4.42599440 5.45130540 -------------------------------------------------------------------------------------------------------- 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 563018. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7986. 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 2389 Maximum index for augmentation-charges 1422 (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) : 0.1452606E+04 (-0.4424578E+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 = 15103.96208964 -Hartree energ DENC = -20617.52312946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.51755030 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.03081067 eigenvalues EBANDS = -1104.16978728 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1452.60586470 eV energy without entropy = 1452.63667538 energy(sigma->0) = 1452.61613493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1223521E+04 (-0.1147472E+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 = 15103.96208964 -Hartree energ DENC = -20617.52312946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.51755030 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05353948 eigenvalues EBANDS = -2327.77530119 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 229.08470094 eV energy without entropy = 229.03116146 energy(sigma->0) = 229.06685444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5902483E+03 (-0.5868337E+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 = 15103.96208964 -Hartree energ DENC = -20617.52312946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.51755030 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03568394 eigenvalues EBANDS = -2918.00577066 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.16362407 eV energy without entropy = -361.19930801 energy(sigma->0) = -361.17551872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7177275E+02 (-0.7150994E+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 = 15103.96208964 -Hartree energ DENC = -20617.52312946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.51755030 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04025357 eigenvalues EBANDS = -2989.78309398 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.93637776 eV energy without entropy = -432.97663132 energy(sigma->0) = -432.94979561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1622738E+01 (-0.1620049E+01) number of electron 183.9999978 magnetization augmentation part 8.2797586 magnetization Broyden mixing: rms(total) = 0.42704E+01 rms(broyden)= 0.42680E+01 rms(prec ) = 0.44299E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.96208964 -Hartree energ DENC = -20617.52312946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.51755030 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04057311 eigenvalues EBANDS = -2991.40615168 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.55911591 eV energy without entropy = -434.59968903 energy(sigma->0) = -434.57264029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4587253E+02 (-0.1473362E+02) number of electron 183.9999976 magnetization augmentation part 6.3862283 magnetization Broyden mixing: rms(total) = 0.20839E+01 rms(broyden)= 0.20831E+01 rms(prec ) = 0.21222E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1540 1.1540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.96208964 -Hartree energ DENC = -21045.85008480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.74073028 PAW double counting = 10155.34106158 -10009.85699147 entropy T*S EENTRO = 0.05279841 eigenvalues EBANDS = -2537.31789399 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.68658476 eV energy without entropy = -388.73938317 energy(sigma->0) = -388.70418423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3474692E+01 (-0.1320959E+01) number of electron 183.9999976 magnetization augmentation part 6.1002537 magnetization Broyden mixing: rms(total) = 0.10414E+01 rms(broyden)= 0.10412E+01 rms(prec ) = 0.10666E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2898 1.2898 1.2898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.96208964 -Hartree energ DENC = -21189.55563820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.92042868 PAW double counting = 15097.98830050 -14953.23640257 entropy T*S EENTRO = 0.03984569 eigenvalues EBANDS = -2397.57222231 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.21189296 eV energy without entropy = -385.25173866 energy(sigma->0) = -385.22517486 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1433687E+01 (-0.2468567E+00) number of electron 183.9999975 magnetization augmentation part 6.1932793 magnetization Broyden mixing: rms(total) = 0.43211E+00 rms(broyden)= 0.43204E+00 rms(prec ) = 0.45127E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4629 2.2474 1.0706 1.0706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.96208964 -Hartree energ DENC = -21263.97802358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.91567499 PAW double counting = 17359.99840222 -17215.46633721 entropy T*S EENTRO = 0.03873413 eigenvalues EBANDS = -2325.49045142 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.77820563 eV energy without entropy = -383.81693976 energy(sigma->0) = -383.79111701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5546092E+00 (-0.8960628E-01) number of electron 183.9999974 magnetization augmentation part 6.1673319 magnetization Broyden mixing: rms(total) = 0.12229E+00 rms(broyden)= 0.12216E+00 rms(prec ) = 0.14235E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3404 2.2850 1.1417 0.9674 0.9674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.96208964 -Hartree energ DENC = -21345.79940931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.95574142 PAW double counting = 19021.72310225 -18877.49117972 entropy T*S EENTRO = 0.03750559 eigenvalues EBANDS = -2246.85315194 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22359647 eV energy without entropy = -383.26110207 energy(sigma->0) = -383.23609834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5796980E-01 (-0.4131245E-01) number of electron 183.9999975 magnetization augmentation part 6.1579600 magnetization Broyden mixing: rms(total) = 0.86305E-01 rms(broyden)= 0.86185E-01 rms(prec ) = 0.10269E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2316 2.2854 1.2414 0.9294 0.9294 0.7724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.96208964 -Hartree energ DENC = -21366.51287830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.51538317 PAW double counting = 19116.24172467 -18971.98251656 entropy T*S EENTRO = 0.03756540 eigenvalues EBANDS = -2226.66870029 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16562668 eV energy without entropy = -383.20319208 energy(sigma->0) = -383.17814848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3098096E-01 (-0.1011716E-01) number of electron 183.9999975 magnetization augmentation part 6.1544870 magnetization Broyden mixing: rms(total) = 0.89759E-01 rms(broyden)= 0.89590E-01 rms(prec ) = 0.10574E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1141 2.3041 1.1976 0.9420 0.8507 0.8507 0.5397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.96208964 -Hartree energ DENC = -21377.68804109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.74340166 PAW double counting = 19131.78684876 -18987.49460535 entropy T*S EENTRO = 0.05179324 eigenvalues EBANDS = -2215.73783818 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13464572 eV energy without entropy = -383.18643896 energy(sigma->0) = -383.15191013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 399 total energy-change (2. order) : 0.1078550E-01 (-0.1570901E-01) number of electron 183.9999974 magnetization augmentation part 6.1539587 magnetization Broyden mixing: rms(total) = 0.69490E-01 rms(broyden)= 0.69269E-01 rms(prec ) = 0.84218E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1550 2.1718 1.6934 1.1787 1.1787 0.8912 0.6147 0.3568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.96208964 -Hartree energ DENC = -21381.99335045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.82854142 PAW double counting = 19139.37924580 -18995.07789570 entropy T*S EENTRO = 0.05246900 eigenvalues EBANDS = -2211.51666552 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12386022 eV energy without entropy = -383.17632922 energy(sigma->0) = -383.14134989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.7399896E-02 (-0.6980662E-02) number of electron 183.9999974 magnetization augmentation part 6.1520098 magnetization Broyden mixing: rms(total) = 0.12005E+00 rms(broyden)= 0.11976E+00 rms(prec ) = 0.13445E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0858 2.1902 2.1902 1.0888 1.0888 0.7036 0.7036 0.4648 0.2561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.96208964 -Hartree energ DENC = -21401.62881066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13392135 PAW double counting = 19118.34813805 -18973.98270632 entropy T*S EENTRO = 0.05098673 eigenvalues EBANDS = -2192.24178471 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11646033 eV energy without entropy = -383.16744705 energy(sigma->0) = -383.13345590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2698485E-01 (-0.4230980E-02) number of electron 183.9999975 magnetization augmentation part 6.1535460 magnetization Broyden mixing: rms(total) = 0.30442E-01 rms(broyden)= 0.30038E-01 rms(prec ) = 0.41914E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1344 2.5439 2.5439 1.0822 1.0822 0.7322 0.7322 0.7415 0.4903 0.2611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.96208964 -Hartree energ DENC = -21408.03302246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22839571 PAW double counting = 19107.69124883 -18963.30814491 entropy T*S EENTRO = 0.04945103 eigenvalues EBANDS = -2185.92119890 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08947547 eV energy without entropy = -383.13892651 energy(sigma->0) = -383.10595915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1159718E-02 (-0.1548310E-02) number of electron 183.9999975 magnetization augmentation part 6.1487361 magnetization Broyden mixing: rms(total) = 0.32519E-01 rms(broyden)= 0.32464E-01 rms(prec ) = 0.40366E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1767 2.9226 2.5511 1.1712 1.1712 0.9930 0.8045 0.8045 0.5492 0.5492 0.2503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.96208964 -Hartree energ DENC = -21424.04036842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48063460 PAW double counting = 19096.51539948 -18952.10612125 entropy T*S EENTRO = 0.04911409 eigenvalues EBANDS = -2170.19076948 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08831576 eV energy without entropy = -383.13742984 energy(sigma->0) = -383.10468712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4390948E-02 (-0.1107208E-02) number of electron 183.9999975 magnetization augmentation part 6.1473255 magnetization Broyden mixing: rms(total) = 0.18218E-01 rms(broyden)= 0.18164E-01 rms(prec ) = 0.23936E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1896 3.2051 2.5257 1.2573 1.2573 1.0025 1.0025 0.7906 0.7906 0.5017 0.5017 0.2507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.96208964 -Hartree energ DENC = -21435.11254909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.61193956 PAW double counting = 19085.19022687 -18940.77027195 entropy T*S EENTRO = 0.04963307 eigenvalues EBANDS = -2159.26548040 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09270670 eV energy without entropy = -383.14233978 energy(sigma->0) = -383.10925106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.9202363E-02 (-0.5578588E-03) number of electron 183.9999975 magnetization augmentation part 6.1468994 magnetization Broyden mixing: rms(total) = 0.22730E-01 rms(broyden)= 0.22662E-01 rms(prec ) = 0.27162E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1947 3.5437 2.4967 1.1085 1.1910 1.1910 1.0837 1.0837 0.7139 0.7139 0.4800 0.4800 0.2506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.96208964 -Hartree energ DENC = -21442.67757268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66559162 PAW double counting = 19068.35223874 -18923.92498269 entropy T*S EENTRO = 0.04941771 eigenvalues EBANDS = -2151.77039701 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10190907 eV energy without entropy = -383.15132678 energy(sigma->0) = -383.11838164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6442640E-02 (-0.8773405E-03) number of electron 183.9999975 magnetization augmentation part 6.1478389 magnetization Broyden mixing: rms(total) = 0.16624E-01 rms(broyden)= 0.16522E-01 rms(prec ) = 0.19892E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2466 4.1811 2.4783 1.8423 1.2095 1.2095 0.9762 0.9126 0.9126 0.6477 0.6477 0.4690 0.4690 0.2506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.96208964 -Hartree energ DENC = -21447.87186580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.69787948 PAW double counting = 19060.54334351 -18916.11137549 entropy T*S EENTRO = 0.05046415 eigenvalues EBANDS = -2146.62059279 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10835171 eV energy without entropy = -383.15881585 energy(sigma->0) = -383.12517309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7641725E-02 (-0.2074203E-03) number of electron 183.9999975 magnetization augmentation part 6.1474768 magnetization Broyden mixing: rms(total) = 0.56681E-02 rms(broyden)= 0.56377E-02 rms(prec ) = 0.76925E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3304 5.1586 2.5497 2.3596 1.1620 1.1620 1.1316 0.9389 0.9389 0.7061 0.7061 0.2506 0.5805 0.4902 0.4902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.96208964 -Hartree energ DENC = -21453.59004316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.73146366 PAW double counting = 19055.69051835 -18911.25706595 entropy T*S EENTRO = 0.04985688 eigenvalues EBANDS = -2140.94451845 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11599343 eV energy without entropy = -383.16585031 energy(sigma->0) = -383.13261239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7428492E-02 (-0.1164814E-03) number of electron 183.9999975 magnetization augmentation part 6.1472270 magnetization Broyden mixing: rms(total) = 0.69385E-02 rms(broyden)= 0.69298E-02 rms(prec ) = 0.79616E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3753 5.7182 2.6435 2.4396 1.3028 1.2334 1.2334 1.0338 1.0338 0.7717 0.7717 0.6293 0.6293 0.4695 0.4695 0.2506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.96208964 -Hartree energ DENC = -21457.15606967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74575809 PAW double counting = 19055.48123801 -18911.04852179 entropy T*S EENTRO = 0.05004519 eigenvalues EBANDS = -2137.39966699 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12342192 eV energy without entropy = -383.17346711 energy(sigma->0) = -383.14010365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.6863475E-02 (-0.7176974E-04) number of electron 183.9999975 magnetization augmentation part 6.1469472 magnetization Broyden mixing: rms(total) = 0.53822E-02 rms(broyden)= 0.53780E-02 rms(prec ) = 0.60523E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3952 6.0679 2.8189 2.5013 1.4165 1.4165 1.2221 0.9723 0.9723 0.8605 0.8605 0.6692 0.6692 0.6729 0.4760 0.4760 0.2506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.96208964 -Hartree energ DENC = -21458.56203164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74111240 PAW double counting = 19060.68484876 -18916.25259215 entropy T*S EENTRO = 0.05012129 eigenvalues EBANDS = -2135.99553930 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13028540 eV energy without entropy = -383.18040669 energy(sigma->0) = -383.14699250 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3748627E-02 (-0.1393153E-04) number of electron 183.9999975 magnetization augmentation part 6.1468119 magnetization Broyden mixing: rms(total) = 0.32438E-02 rms(broyden)= 0.32422E-02 rms(prec ) = 0.37614E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4716 6.9151 3.0962 2.3544 2.0054 1.3097 1.3097 1.0374 1.0374 0.8643 0.8643 0.9166 0.7749 0.6662 0.6662 0.2506 0.4748 0.4748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.96208964 -Hartree energ DENC = -21459.28635071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.73901398 PAW double counting = 19065.46867394 -18921.03649666 entropy T*S EENTRO = 0.05007068 eigenvalues EBANDS = -2135.27274050 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13403403 eV energy without entropy = -383.18410471 energy(sigma->0) = -383.15072425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3557159E-02 (-0.2448555E-04) number of electron 183.9999975 magnetization augmentation part 6.1470515 magnetization Broyden mixing: rms(total) = 0.21016E-02 rms(broyden)= 0.20902E-02 rms(prec ) = 0.24551E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5161 7.3701 3.6323 2.4100 2.1416 1.4334 0.9979 0.9979 1.1360 1.0766 1.0766 0.8771 0.8771 0.6685 0.6685 0.7266 0.2506 0.4746 0.4746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.96208964 -Hartree energ DENC = -21459.78688510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.73113113 PAW double counting = 19067.04170549 -18922.60825086 entropy T*S EENTRO = 0.04994509 eigenvalues EBANDS = -2134.76903216 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13759118 eV energy without entropy = -383.18753627 energy(sigma->0) = -383.15423955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2139369E-02 (-0.1038743E-04) number of electron 183.9999975 magnetization augmentation part 6.1469351 magnetization Broyden mixing: rms(total) = 0.13451E-02 rms(broyden)= 0.13411E-02 rms(prec ) = 0.15518E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5487 7.6379 3.7834 2.4049 2.4049 1.5194 1.5194 1.0578 1.0578 1.1107 1.1107 0.9312 0.8341 0.8341 0.6627 0.6627 0.6930 0.2506 0.4748 0.4748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.96208964 -Hartree energ DENC = -21459.97565647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.72748481 PAW double counting = 19069.20642976 -18924.77346700 entropy T*S EENTRO = 0.04996236 eigenvalues EBANDS = -2134.57827924 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13973055 eV energy without entropy = -383.18969291 energy(sigma->0) = -383.15638467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.9103730E-03 (-0.3999913E-05) number of electron 183.9999975 magnetization augmentation part 6.1469316 magnetization Broyden mixing: rms(total) = 0.10062E-02 rms(broyden)= 0.10058E-02 rms(prec ) = 0.11673E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5695 7.8387 4.2793 2.4857 2.4857 1.5470 1.5470 1.0409 1.0409 1.2153 1.0264 1.0264 0.8713 0.8713 0.8696 0.6659 0.6659 0.7136 0.2506 0.4747 0.4747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.96208964 -Hartree energ DENC = -21460.02734021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.72474670 PAW double counting = 19067.93015987 -18923.49694520 entropy T*S EENTRO = 0.04995844 eigenvalues EBANDS = -2134.52501576 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14064093 eV energy without entropy = -383.19059937 energy(sigma->0) = -383.15729374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.5281668E-03 (-0.1340687E-05) number of electron 183.9999975 magnetization augmentation part 6.1468658 magnetization Broyden mixing: rms(total) = 0.61265E-03 rms(broyden)= 0.61217E-03 rms(prec ) = 0.71896E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6251 8.1227 4.8797 2.6384 2.6384 1.7406 1.6391 1.0683 1.0683 1.1362 1.1362 1.1084 1.1084 0.8570 0.8570 0.8934 0.6650 0.6650 0.7051 0.2506 0.4747 0.4747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.96208964 -Hartree energ DENC = -21460.07889585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.72445926 PAW double counting = 19067.94436647 -18923.51144159 entropy T*S EENTRO = 0.04993729 eigenvalues EBANDS = -2134.47338992 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14116909 eV energy without entropy = -383.19110639 energy(sigma->0) = -383.15781486 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.3950571E-03 (-0.2062338E-05) number of electron 183.9999975 magnetization augmentation part 6.1468574 magnetization Broyden mixing: rms(total) = 0.31678E-03 rms(broyden)= 0.31522E-03 rms(prec ) = 0.37417E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6039 8.1232 5.0894 2.6407 2.6407 1.7402 1.7402 1.0619 1.0619 1.0583 1.0583 1.0873 1.0873 1.0965 0.8626 0.8626 0.8370 0.6651 0.6651 0.7064 0.2506 0.4747 0.4747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.96208964 -Hartree energ DENC = -21460.13229516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.72442516 PAW double counting = 19067.28664936 -18922.85376384 entropy T*S EENTRO = 0.04994233 eigenvalues EBANDS = -2134.42031723 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14156415 eV energy without entropy = -383.19150648 energy(sigma->0) = -383.15821159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.5925132E-04 (-0.1538003E-06) number of electron 183.9999975 magnetization augmentation part 6.1468640 magnetization Broyden mixing: rms(total) = 0.25782E-03 rms(broyden)= 0.25757E-03 rms(prec ) = 0.31277E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6340 8.2240 5.0867 2.6101 2.6101 2.1055 2.1055 1.1020 1.1020 1.2128 1.2128 1.2123 1.1283 1.1283 0.8560 0.8560 0.9313 0.8602 0.6650 0.6650 0.7070 0.2506 0.4747 0.4747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.96208964 -Hartree energ DENC = -21460.13041844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.72407084 PAW double counting = 19067.35895892 -18922.92604690 entropy T*S EENTRO = 0.04993620 eigenvalues EBANDS = -2134.42191927 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14162340 eV energy without entropy = -383.19155961 energy(sigma->0) = -383.15826880 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1275125E-03 (-0.4459570E-06) number of electron 183.9999975 magnetization augmentation part 6.1468663 magnetization Broyden mixing: rms(total) = 0.33919E-03 rms(broyden)= 0.33890E-03 rms(prec ) = 0.37964E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6513 8.5200 5.7181 3.0165 2.4936 2.1017 1.6418 1.4915 1.4915 1.0796 1.0796 1.0768 1.0768 1.0389 1.0389 0.8575 0.8575 0.9084 0.9084 0.6651 0.6651 0.2506 0.7044 0.4747 0.4747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.96208964 -Hartree energ DENC = -21460.16003401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.72426581 PAW double counting = 19067.21237981 -18922.77944995 entropy T*S EENTRO = 0.04993052 eigenvalues EBANDS = -2134.39263832 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14175092 eV energy without entropy = -383.19168143 energy(sigma->0) = -383.15839442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4523652E-04 (-0.1756696E-06) number of electron 183.9999975 magnetization augmentation part 6.1468735 magnetization Broyden mixing: rms(total) = 0.17851E-03 rms(broyden)= 0.17797E-03 rms(prec ) = 0.19779E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6376 8.5431 5.7293 3.0662 2.3531 2.3531 1.6685 1.6685 1.1906 1.1906 1.3677 1.0937 1.0937 1.0559 1.0559 0.2506 0.8546 0.8546 0.6651 0.6651 0.4747 0.4747 0.8779 0.8779 0.8170 0.6990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.96208964 -Hartree energ DENC = -21460.16845117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.72428510 PAW double counting = 19067.10181461 -18922.66888658 entropy T*S EENTRO = 0.04994513 eigenvalues EBANDS = -2134.38429848 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14179615 eV energy without entropy = -383.19174128 energy(sigma->0) = -383.15844453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1978986E-04 (-0.1686743E-06) number of electron 183.9999975 magnetization augmentation part 6.1468880 magnetization Broyden mixing: rms(total) = 0.16087E-03 rms(broyden)= 0.16068E-03 rms(prec ) = 0.17812E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6833 8.7561 6.0958 3.7755 2.4949 2.3919 1.7489 1.7489 1.0904 1.0904 1.2998 1.2998 1.0838 1.0838 1.0607 1.0607 1.0017 0.8623 0.8623 0.8629 0.8629 0.6651 0.6651 0.2506 0.7014 0.4747 0.4747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.96208964 -Hartree energ DENC = -21460.17347227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.72438224 PAW double counting = 19067.15801453 -18922.72506395 entropy T*S EENTRO = 0.04994266 eigenvalues EBANDS = -2134.37941438 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14181594 eV energy without entropy = -383.19175860 energy(sigma->0) = -383.15846349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.2840001E-04 (-0.9676740E-07) number of electron 183.9999975 magnetization augmentation part 6.1468807 magnetization Broyden mixing: rms(total) = 0.75176E-04 rms(broyden)= 0.75089E-04 rms(prec ) = 0.86125E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6915 8.7708 6.3269 3.9738 2.4610 2.4610 1.9926 1.9926 1.0716 1.0716 1.3057 1.3057 1.0714 1.0714 1.1425 1.0225 1.0225 0.8623 0.8623 0.8930 0.8930 0.8620 0.6651 0.6651 0.2506 0.7027 0.4747 0.4747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.96208964 -Hartree energ DENC = -21460.18302878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.72443664 PAW double counting = 19067.08779652 -18922.65485745 entropy T*S EENTRO = 0.04994193 eigenvalues EBANDS = -2134.36992843 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14184434 eV energy without entropy = -383.19178627 energy(sigma->0) = -383.15849165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.9920661E-05 (-0.4974937E-07) number of electron 183.9999975 magnetization augmentation part 6.1468807 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.96208964 -Hartree energ DENC = -21460.18479895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.72445612 PAW double counting = 19067.14091484 -18922.70798548 entropy T*S EENTRO = 0.04994528 eigenvalues EBANDS = -2134.36818130 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14185426 eV energy without entropy = -383.19179954 energy(sigma->0) = -383.15850269 -------------------------------------------------------------------------------------------------------- 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 -57.5670 2 -57.4038 3 -57.9531 4 -57.6249 5 -57.5464 6 -58.0290 7 -93.0481 8 -93.5053 9 -93.0164 10 -92.7168 11 -92.7456 12 -93.1642 13 -93.5879 14 -93.1453 15 -92.8175 16 -92.7883 17 -79.3441 18 -79.6859 19 -80.4203 20 -80.2384 21 -79.5615 22 -79.8417 23 -80.5037 24 -80.3110 25 -71.9672 26 -72.1840 27 -72.2210 28 -71.9409 29 -72.1749 30 -72.2964 31 -41.6885 32 -41.5938 33 -43.3891 34 -41.1988 35 -41.1544 36 -41.2626 37 -41.7493 38 -41.7840 39 -41.7171 40 -44.7420 41 -44.6847 42 -39.7038 43 -39.7003 44 -39.7148 45 -39.8073 46 -39.6783 47 -39.7630 48 -42.9155 49 -42.9324 50 -42.7648 51 -42.9473 52 -41.7780 53 -41.7072 54 -43.5249 55 -41.6400 56 -41.6029 57 -41.5535 58 -41.8216 59 -41.8505 60 -41.7956 61 -44.8186 62 -44.7611 63 -39.9205 64 -39.8259 65 -39.8310 66 -39.7812 67 -39.7629 68 -39.7978 69 -42.8635 70 -42.8548 71 -43.0500 72 -43.0732 E-fermi : -5.1842 XC(G=0): -1.0218 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0677 2.00000 2 -24.9995 2.00000 3 -24.5295 2.00000 4 -24.4444 2.00000 5 -24.1799 2.00000 6 -24.0402 2.00000 7 -23.6662 2.00000 8 -23.5076 2.00000 9 -20.5977 2.00000 10 -20.5286 2.00000 11 -20.3492 2.00000 12 -20.3000 2.00000 13 -19.5864 2.00000 14 -19.5671 2.00000 15 -17.3507 2.00000 16 -17.2120 2.00000 17 -16.9439 2.00000 18 -16.6828 2.00000 19 -16.5104 2.00000 20 -16.2582 2.00000 21 -13.7379 2.00000 22 -13.5860 2.00000 23 -13.3935 2.00000 24 -13.2218 2.00000 25 -12.8461 2.00000 26 -12.7627 2.00000 27 -12.5762 2.00000 28 -12.5065 2.00000 29 -12.2763 2.00000 30 -12.1277 2.00000 31 -11.7088 2.00000 32 -11.6075 2.00000 33 -11.4625 2.00000 34 -11.3295 2.00000 35 -11.2602 2.00000 36 -11.0891 2.00000 37 -10.5890 2.00000 38 -10.5366 2.00000 39 -10.2678 2.00000 40 -10.1700 2.00000 41 -10.0808 2.00000 42 -9.9095 2.00000 43 -9.8728 2.00000 44 -9.7699 2.00000 45 -9.6942 2.00000 46 -9.6774 2.00000 47 -9.6280 2.00000 48 -9.5378 2.00000 49 -9.4437 2.00000 50 -9.4242 2.00000 51 -9.3521 2.00000 52 -9.2624 2.00000 53 -9.1604 2.00000 54 -9.0853 2.00000 55 -9.0690 2.00000 56 -8.9195 2.00000 57 -8.8402 2.00000 58 -8.7009 2.00000 59 -8.6506 2.00000 60 -8.6275 2.00000 61 -8.5043 2.00000 62 -8.4523 2.00000 63 -8.2065 2.00000 64 -8.1697 2.00000 65 -8.1303 2.00000 66 -8.0524 2.00000 67 -7.9138 2.00000 68 -7.9096 2.00000 69 -7.8518 2.00000 70 -7.7767 2.00000 71 -7.5605 2.00000 72 -7.4588 2.00000 73 -7.4444 2.00000 74 -7.3405 2.00000 75 -7.2125 2.00000 76 -7.1214 2.00000 77 -7.0386 2.00000 78 -7.0086 2.00000 79 -6.8873 2.00000 80 -6.8331 2.00000 81 -6.8142 2.00000 82 -6.7195 2.00000 83 -6.7030 2.00000 84 -6.5367 2.00000 85 -6.1481 2.00000 86 -6.0688 2.00000 87 -5.9224 2.00000 88 -5.8689 2.00001 89 -5.3921 2.05754 90 -5.3757 2.04028 91 -5.3577 2.01080 92 -5.3165 1.89135 93 -0.8326 -0.00000 94 -0.7527 -0.00000 95 -0.3951 -0.00000 96 -0.2817 -0.00000 97 -0.1857 -0.00000 98 -0.1036 -0.00000 99 -0.0358 -0.00000 100 0.0159 -0.00000 101 0.1633 0.00000 102 0.2597 0.00000 103 0.2800 0.00000 104 0.3510 0.00000 105 0.3902 0.00000 106 0.4171 0.00000 107 0.5246 0.00000 108 0.5581 0.00000 109 0.5853 0.00000 110 0.6260 0.00000 111 0.6732 0.00000 112 0.6773 0.00000 113 0.6978 0.00000 114 0.7172 0.00000 115 0.7589 0.00000 116 0.7989 0.00000 117 0.8140 0.00000 118 0.8318 0.00000 119 0.8532 0.00000 120 0.8735 0.00000 121 0.9126 0.00000 122 0.9287 0.00000 123 0.9633 0.00000 124 1.0661 0.00000 125 1.0820 0.00000 126 1.0878 0.00000 127 1.1063 0.00000 128 1.1475 0.00000 129 1.1583 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.179 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.535 17.997 0.002 0.004 -0.001 -0.006 -0.014 0.005 0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005 0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002 -0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.433 -0.004 -0.006 8.444 -0.003 0.005 -18.659 0.005 -0.009 -0.010 -0.014 -0.003 8.440 -0.002 0.005 -18.650 0.003 0.003 0.005 0.005 -0.002 8.433 -0.009 0.003 -18.637 total augmentation occupancy for first ion, spin component: 1 7.250 -3.072 0.101 0.203 -0.035 0.015 0.032 -0.006 -3.072 1.329 -0.076 -0.160 0.034 -0.008 -0.018 0.004 0.101 -0.076 1.591 -0.001 -0.004 0.137 -0.003 0.006 0.203 -0.160 -0.001 1.587 0.001 -0.003 0.131 -0.002 -0.035 0.034 -0.004 0.001 1.599 0.006 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001 0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4893.95357 4473.56222 5736.43371 702.99275 -467.28125 1257.96473 Hartree 6841.41305 6610.78493 8007.98471 606.10196 -397.03891 1215.60015 E(xc) -724.22105 -724.63139 -724.43938 0.28426 -0.31041 0.05878 Local -13724.19736-13074.37219-15714.60536 -1302.03051 842.89144 -2476.21832 n-local -64.52300 -62.55330 -64.26232 -0.91891 -0.05673 -2.95450 augment 10.80201 10.17271 10.05455 -0.31343 1.41894 0.04659 Kinetic 2747.63418 2743.97135 2726.65228 -5.16534 21.21208 6.04813 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.3758532 -10.3029196 -9.4190735 0.9507870 0.8351609 0.5455494 in kB -1.1350275 -1.8341227 -1.6767807 0.1692588 0.1486751 0.0971186 external PRESSURE = -1.5486436 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.102E+03 -.309E+02 -.107E+03 -.101E+03 0.296E+02 0.103E+03 -.111E+01 0.136E+01 0.329E+01 0.357E-04 -.250E-04 0.109E-03 0.617E+02 0.183E+03 0.283E+02 -.614E+02 -.180E+03 -.280E+02 -.309E+00 -.306E+01 -.248E+00 0.101E-03 -.555E-04 0.123E-04 0.157E+03 0.112E+03 0.249E+02 -.156E+03 -.109E+03 -.246E+02 -.166E+01 -.260E+01 -.257E+00 0.175E-04 0.701E-05 0.177E-04 -.138E+03 -.344E+02 -.105E+03 0.136E+03 0.346E+02 0.102E+03 0.291E+01 -.783E-01 0.261E+01 -.732E-04 -.281E-04 -.233E-04 0.529E+02 -.766E+02 -.110E+03 -.498E+02 0.766E+02 0.109E+03 -.366E+01 0.299E+00 0.704E+00 -.132E-03 0.601E-05 -.533E-04 0.502E+02 -.154E+03 -.630E+02 -.480E+02 0.152E+03 0.618E+02 -.222E+01 0.164E+01 0.125E+01 -.393E-04 -.135E-03 0.886E-04 0.890E+02 0.549E+02 -.116E+01 -.911E+02 -.567E+02 -.475E+00 0.217E+01 0.182E+01 0.162E+01 0.244E-03 0.255E-04 0.106E-03 0.120E+03 0.232E+02 -.213E+02 -.120E+03 -.261E+02 0.230E+02 0.168E+00 0.282E+01 -.166E+01 0.278E-04 -.843E-04 0.693E-04 -.130E+02 -.159E+03 0.261E+02 0.146E+02 0.162E+03 -.275E+02 -.155E+01 -.243E+01 0.134E+01 0.659E-05 -.786E-04 0.428E-05 -.376E+02 0.104E+03 0.785E+02 0.387E+02 -.104E+03 -.797E+02 -.735E+00 0.199E+00 0.125E+01 0.482E-04 0.159E-03 -.822E-05 0.245E+02 0.164E+03 -.796E+02 -.248E+02 -.166E+03 0.811E+02 0.397E+00 0.205E+01 -.159E+01 0.893E-04 -.217E-05 -.148E-03 -.521E+02 -.542E+02 -.409E+02 0.504E+02 0.573E+02 0.427E+02 0.218E+01 -.293E+01 -.208E+01 -.557E-04 -.123E-03 -.438E-04 -.459E+02 -.921E+02 -.552E+02 0.439E+02 0.918E+02 0.579E+02 0.196E+01 0.380E+00 -.271E+01 -.399E-04 -.126E-03 0.219E-04 -.218E+03 0.103E+03 0.515E+02 0.220E+03 -.106E+03 -.529E+02 -.182E+01 0.254E+01 0.145E+01 -.123E-03 0.318E-04 -.688E-04 0.461E+02 0.106E+03 0.906E+02 -.479E+02 -.107E+03 -.924E+02 0.170E+01 0.856E+00 0.187E+01 -.417E-04 0.178E-03 0.125E-03 0.654E+02 0.117E+03 -.106E+03 -.667E+02 -.118E+03 0.108E+03 0.157E+01 0.104E+00 -.143E+01 -.925E-04 -.294E-05 -.380E-03 -.786E+02 -.648E+02 0.263E+03 0.115E+03 0.621E+02 -.273E+03 -.360E+02 0.274E+01 0.104E+02 0.231E-03 -.553E-04 -.712E-04 0.860E+02 -.560E+02 -.103E+03 -.930E+02 0.532E+02 0.121E+03 0.688E+01 0.275E+01 -.176E+02 0.156E-03 -.588E-04 0.138E-03 0.699E+02 -.112E+03 0.243E+03 -.361E+02 0.103E+03 -.242E+03 -.338E+02 0.864E+01 -.172E+01 0.207E-04 -.931E-04 -.748E-04 0.239E+03 -.228E+03 -.520E+02 -.223E+03 0.261E+03 0.435E+02 -.158E+02 -.331E+02 0.854E+01 -.183E-04 -.126E-03 0.159E-03 -.450E+02 0.153E+02 0.300E+03 0.295E+02 -.438E+02 -.318E+03 0.155E+02 0.286E+02 0.184E+02 -.624E-04 -.140E-05 -.199E-03 -.224E+03 0.490E+02 -.820E+02 0.229E+03 -.480E+02 0.966E+02 -.512E+01 -.118E+01 -.146E+02 -.479E-04 0.475E-04 -.110E-03 -.909E+02 -.123E+03 0.253E+03 0.801E+02 0.906E+02 -.258E+03 0.108E+02 0.327E+02 0.555E+01 -.474E-04 -.191E-03 -.126E-03 -.314E+03 -.174E+03 -.274E+02 0.341E+03 0.160E+03 0.399E+01 -.263E+02 0.139E+02 0.234E+02 -.100E-03 -.197E-03 0.121E-04 0.109E+02 0.529E+02 -.119E+02 -.116E+02 -.542E+02 0.132E+02 0.146E+00 0.115E+01 -.113E+01 0.168E-03 0.505E-04 -.246E-04 0.104E+03 0.419E+02 -.207E+03 -.103E+03 -.572E+02 0.210E+03 -.102E+01 0.153E+02 -.329E+01 0.475E-04 0.847E-04 -.991E-04 0.415E+02 -.125E+03 0.872E+02 -.571E+02 0.126E+03 -.943E+02 0.160E+02 -.870E+00 0.689E+01 -.210E-03 0.600E-04 -.134E-03 -.523E+02 0.136E+03 0.149E+01 0.512E+02 -.137E+03 -.140E+01 0.101E+01 0.721E+00 -.344E+00 -.294E-04 -.290E-04 -.175E-03 -.765E+02 0.825E+02 -.215E+03 0.634E+02 -.879E+02 0.220E+03 0.133E+02 0.535E+01 -.548E+01 0.511E-04 0.654E-04 -.278E-03 -.776E+02 0.187E+03 0.103E+03 0.637E+02 -.189E+03 -.109E+03 0.139E+02 0.145E+01 0.620E+01 -.551E-05 0.168E-03 0.916E-04 0.449E+02 0.278E+02 -.719E+02 -.466E+02 -.306E+02 0.761E+02 0.162E+01 0.270E+01 -.422E+01 -.186E-05 -.342E-05 0.409E-04 0.101E+02 -.738E+02 -.428E+02 -.899E+01 0.787E+02 0.446E+02 -.114E+01 -.485E+01 -.178E+01 0.116E-04 -.190E-05 0.348E-04 0.464E+02 -.464E+02 0.777E+02 -.525E+02 0.498E+02 -.816E+02 0.613E+01 -.336E+01 0.395E+01 0.674E-04 -.281E-04 0.185E-05 0.276E+02 0.634E+02 -.495E+02 -.284E+02 -.657E+02 0.543E+02 0.715E+00 0.230E+01 -.482E+01 0.254E-04 -.116E-04 0.698E-05 -.350E+02 0.602E+02 0.340E+02 0.396E+02 -.621E+02 -.360E+02 -.465E+01 0.190E+01 0.196E+01 0.257E-04 -.159E-04 0.519E-05 0.504E+02 0.584E+02 0.412E+02 -.542E+02 -.601E+02 -.445E+02 0.386E+01 0.172E+01 0.327E+01 0.227E-04 -.174E-04 -.445E-05 0.726E+02 0.143E+02 0.469E+02 -.765E+02 -.138E+02 -.505E+02 0.388E+01 -.550E+00 0.367E+01 -.813E-05 0.225E-05 -.164E-04 0.574E+02 0.406E+02 -.475E+02 -.597E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.780E-05 0.156E-05 0.364E-04 0.380E+01 0.677E+02 0.277E+02 -.555E+00 -.716E+02 -.295E+02 -.325E+01 0.393E+01 0.175E+01 0.200E-04 -.155E-04 -.118E-04 0.652E+02 -.600E+02 0.934E+02 -.697E+02 0.640E+02 -.991E+02 0.458E+01 -.400E+01 0.566E+01 -.198E-04 0.829E-05 -.557E-04 0.114E+03 0.164E+00 -.450E+02 -.121E+03 -.203E+01 0.484E+02 0.737E+01 0.185E+01 -.337E+01 -.622E-04 -.293E-04 0.596E-04 -.935E+01 -.347E+02 0.497E+02 0.104E+02 0.356E+02 -.526E+02 -.104E+01 -.884E+00 0.287E+01 0.433E-04 -.459E-05 0.137E-04 0.106E+02 -.632E+02 -.277E+02 -.107E+02 0.656E+02 0.296E+02 0.653E-01 -.245E+01 -.189E+01 0.287E-04 -.150E-04 0.641E-06 -.792E+01 0.403E+02 -.929E+01 0.937E+01 -.422E+02 0.108E+02 -.152E+01 0.200E+01 -.161E+01 -.236E-04 0.261E-04 -.228E-04 -.412E+01 0.236E+02 0.592E+02 0.430E+01 -.246E+02 -.627E+02 -.259E+00 0.682E+00 0.313E+01 0.551E-05 0.284E-04 0.216E-04 0.278E+02 0.605E+02 -.195E+01 -.298E+02 -.625E+02 0.710E+00 0.192E+01 0.205E+01 0.126E+01 0.250E-04 -.110E-05 -.204E-04 -.141E+02 0.447E+02 -.332E+02 0.165E+02 -.461E+02 0.345E+02 -.246E+01 0.146E+01 -.121E+01 0.486E-05 0.133E-04 -.437E-04 0.877E+02 -.192E+02 -.267E+02 -.945E+02 0.215E+02 0.255E+02 0.678E+01 -.227E+01 0.113E+01 -.429E-04 0.267E-04 -.155E-04 -.174E+02 -.433E+02 -.798E+02 0.208E+02 0.476E+02 0.846E+02 -.340E+01 -.424E+01 -.475E+01 0.322E-04 0.485E-04 0.193E-04 -.386E+02 -.370E+02 0.669E+02 0.435E+02 0.387E+02 -.711E+02 -.527E+01 -.203E+01 0.405E+01 -.902E-04 -.242E-04 0.340E-04 0.853E+01 -.555E+02 -.590E+02 -.775E+01 0.587E+02 0.653E+02 -.124E+01 -.322E+01 -.628E+01 -.300E-04 -.457E-04 -.919E-04 -.225E+02 -.114E+02 -.864E+02 0.219E+02 0.115E+02 0.915E+02 0.579E+00 -.996E-01 -.522E+01 -.220E-04 0.258E-05 0.146E-04 -.959E+02 0.157E+02 -.773E+01 0.101E+03 -.175E+02 0.688E+01 -.492E+01 0.184E+01 0.847E+00 -.178E-04 -.852E-05 -.122E-04 -.387E+02 -.628E+02 0.756E+02 0.416E+02 0.694E+02 -.783E+02 -.301E+01 -.672E+01 0.284E+01 -.230E-04 -.356E-04 -.245E-04 0.131E+02 -.542E+01 -.855E+02 -.133E+02 0.432E+01 0.917E+02 0.426E+00 0.119E+01 -.551E+01 -.274E-04 0.206E-04 -.234E-04 0.304E+02 0.262E+02 -.147E+00 -.335E+02 -.306E+02 -.234E+01 0.304E+01 0.408E+01 0.240E+01 -.355E-04 0.271E-04 -.181E-04 0.385E+02 -.691E+02 -.105E+02 -.406E+02 0.734E+02 0.969E+01 0.233E+01 -.450E+01 0.992E+00 -.165E-04 -.430E-04 0.344E-06 0.104E+02 -.827E+02 0.141E+02 -.106E+02 0.876E+02 -.162E+02 0.173E+00 -.493E+01 0.214E+01 -.117E-04 -.205E-04 0.105E-04 0.335E+01 -.364E+02 -.737E+02 -.312E+01 0.370E+02 0.790E+02 -.227E+00 -.557E+00 -.532E+01 -.101E-04 -.224E-04 0.649E-04 0.612E+02 -.166E+02 -.249E+00 -.659E+02 0.143E+02 -.851E+00 0.474E+01 0.231E+01 0.111E+01 -.350E-04 -.441E-04 0.820E-05 -.366E+02 -.895E+02 0.870E+02 0.387E+02 0.957E+02 -.920E+02 -.206E+01 -.627E+01 0.503E+01 0.210E-05 -.811E-05 -.573E-04 -.384E+02 -.907E+02 -.711E+02 0.388E+02 0.968E+02 0.768E+02 -.356E+00 -.607E+01 -.570E+01 -.108E-04 -.156E-04 0.353E-04 -.487E+02 0.154E+02 0.519E+02 0.494E+02 -.156E+02 -.548E+02 -.734E+00 0.148E+00 0.298E+01 -.229E-05 0.763E-06 -.955E-05 -.733E+02 0.259E+02 -.192E+02 0.757E+02 -.267E+02 0.209E+02 -.243E+01 0.830E+00 -.170E+01 0.350E-05 -.106E-04 -.319E-04 0.358E+02 0.466E+02 0.102E+01 -.384E+02 -.479E+02 -.346E-01 0.264E+01 0.131E+01 -.978E+00 -.182E-04 0.185E-04 0.143E-05 0.510E+01 0.298E+01 0.542E+02 -.562E+01 -.126E+01 -.566E+02 0.551E+00 -.178E+01 0.245E+01 -.999E-05 0.225E-04 0.117E-04 0.324E+02 -.783E+00 -.313E+02 -.348E+02 0.287E+01 0.316E+02 0.233E+01 -.204E+01 -.238E+00 -.357E-04 0.204E-04 -.488E-04 0.164E+02 0.592E+02 -.260E+02 -.174E+02 -.621E+02 0.264E+02 0.108E+01 0.286E+01 -.428E+00 -.145E-04 -.769E-05 -.597E-04 -.303E+02 -.569E+02 -.565E+02 0.315E+02 0.635E+02 0.581E+02 -.130E+01 -.675E+01 -.169E+01 0.954E-05 0.102E-03 -.338E-05 -.770E+02 0.575E+02 -.456E+02 0.823E+02 -.614E+02 0.470E+02 -.556E+01 0.405E+01 -.149E+01 0.742E-04 -.450E-04 -.223E-04 -.717E+02 0.121E+02 0.653E+02 0.770E+02 -.105E+02 -.702E+02 -.520E+01 -.157E+01 0.480E+01 0.409E-04 0.499E-04 -.151E-04 -.363E+02 0.842E+02 -.330E+02 0.383E+02 -.898E+02 0.375E+02 -.197E+01 0.543E+01 -.438E+01 0.850E-05 0.812E-07 0.477E-04 ----------------------------------------------------------------------------------------------- 0.355E+02 -.584E+02 -.318E+02 0.156E-12 0.213E-12 -.711E-14 -.355E+02 0.584E+02 0.318E+02 0.116E-05 -.584E-03 -.120E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.54570 10.52656 4.96694 0.030969 -0.007631 -0.014096 8.10617 7.92348 4.23398 0.008288 -0.012445 0.017273 4.20009 9.10170 3.48601 0.004004 -0.002181 -0.004779 19.26473 12.79114 7.22085 0.228216 0.133387 0.057923 16.44980 11.65874 7.30456 -0.545876 0.384259 -0.243547 17.76117 15.53275 7.22167 -0.009691 -0.021036 -0.000305 8.16488 9.78722 4.34089 0.005959 -0.002185 -0.013500 5.14611 10.69653 3.75149 0.003947 -0.031885 0.004968 10.90989 10.76870 5.47977 -0.019903 0.103564 -0.036742 13.53980 9.45705 5.46481 0.440507 0.049319 0.086988 11.33530 8.43133 7.35347 0.070767 -0.143295 -0.108798 18.09582 11.51921 6.51923 0.481623 0.135189 -0.307866 19.18960 14.52290 6.55153 -0.048899 0.005443 -0.074730 18.98034 8.45852 6.45111 0.130389 0.122316 0.026784 17.04406 6.42408 5.39468 -0.135579 0.250374 0.012258 16.87583 7.35149 8.30793 0.192219 -0.027360 0.364650 8.54234 10.44706 2.87270 -0.010614 -0.003271 -0.017438 9.36557 10.19430 5.40330 -0.075383 -0.023766 -0.003937 5.88137 11.21425 2.33828 -0.006612 0.015997 -0.012517 4.08618 11.91647 4.15657 -0.025594 0.029022 0.013538 17.99249 11.68014 4.86273 -0.008138 0.121227 0.272780 18.66559 10.02101 6.86825 0.098755 -0.210081 -0.007223 19.05751 14.30707 4.89238 0.014013 0.015255 0.032862 20.61476 15.35122 6.78546 0.048584 0.007415 -0.020605 11.94825 9.51087 6.10673 -0.486336 -0.130860 0.164684 10.46503 9.18342 8.62856 -0.024000 0.005363 0.053455 14.11934 11.08297 5.49668 0.423506 0.487520 -0.161799 17.62556 7.42010 6.72752 -0.078787 -0.147057 -0.244674 17.94053 7.72575 9.61933 0.139302 0.025235 0.000105 18.08689 5.17703 4.83250 -0.038671 -0.012985 -0.033683 6.19907 9.95367 5.84369 -0.010303 -0.002311 0.010476 6.78282 11.54247 5.32922 -0.000432 0.012481 0.002953 7.77720 10.85048 2.41105 0.008697 -0.005482 0.003406 7.95163 7.46292 5.22117 -0.003564 -0.004441 0.007238 9.05769 7.54161 3.83319 -0.002452 0.004941 -0.000080 7.30304 7.58061 3.56418 -0.004591 0.005420 -0.004955 3.40460 9.22551 2.73496 0.002361 0.000191 0.002739 3.73382 8.74660 4.41888 0.002747 0.007123 -0.005503 4.87244 8.30541 3.13166 -0.006724 0.002523 0.002868 5.32587 11.67461 1.68944 0.000240 0.000463 0.002525 3.23427 11.67085 4.54727 -0.002481 -0.009743 0.004247 11.39991 11.17007 4.13363 -0.013477 -0.010805 -0.021198 10.87548 11.94596 6.39529 0.009760 -0.006460 0.013476 14.30621 8.44493 6.27710 -0.065030 0.108726 -0.105540 13.65010 9.12814 4.03641 -0.082362 -0.280938 -0.396227 10.39635 7.44532 6.74233 0.002545 0.012464 0.019493 12.52431 7.74319 7.93434 -0.022290 0.021936 -0.004115 9.51902 9.51341 8.46358 -0.086765 0.023155 -0.013200 10.94463 9.79090 9.28623 0.031991 0.047459 0.062827 14.90906 11.37017 4.90115 -0.390459 -0.278407 -0.103314 14.29979 11.52755 6.39635 -0.468406 -0.039469 -0.015139 19.13456 12.82055 8.31729 0.011547 -0.010605 -0.035359 20.28384 12.41672 7.03631 0.150154 0.037904 0.003526 18.37431 12.52655 4.53300 -0.098074 -0.143197 0.072499 16.38630 11.44482 8.36232 0.261523 0.090172 0.657919 15.85808 10.87783 6.83331 -0.112143 -0.294427 -0.088516 15.94747 12.62670 7.08729 0.234592 -0.247434 0.155074 17.73784 16.54096 6.78017 0.007832 0.001419 -0.000211 17.82215 15.64305 8.31586 0.000324 0.005120 -0.000564 16.79838 15.05004 6.99349 0.014171 0.006848 0.004897 19.29967 15.05577 4.32394 -0.005552 -0.016026 0.006511 20.62711 16.05143 7.45424 -0.000190 0.030564 0.023194 19.32977 8.36122 4.99913 -0.018509 -0.003837 0.022954 20.15949 8.05563 7.27305 -0.014826 0.008578 -0.012967 15.78488 5.79492 5.88802 0.027204 -0.010785 0.008051 16.79164 7.29130 4.20238 0.028194 -0.054084 0.071025 15.76991 8.33930 8.42035 -0.061625 0.045033 0.004316 16.36764 5.96154 8.49795 -0.012108 0.007643 -0.027393 18.13751 8.70126 9.85073 -0.048325 -0.194714 -0.054641 18.75551 7.14197 9.82354 -0.201340 0.133005 -0.067226 18.82414 5.40102 4.17243 0.082363 0.015573 -0.079048 18.37215 4.42599 5.45131 0.048813 -0.130424 0.070954 ----------------------------------------------------------------------------------- total drift: -0.047124 -0.020753 -0.015408 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.1418542621 eV energy without entropy= -383.1917995415 energy(sigma->0) = -383.15850269 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.492 0.013 2.177 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.192 4 0.673 1.500 0.013 2.187 5 0.677 1.532 0.018 2.227 6 0.671 1.504 0.017 2.192 7 0.667 0.959 0.333 1.959 8 0.672 0.959 0.318 1.950 9 0.678 0.962 0.267 1.908 10 0.682 1.001 0.248 1.931 11 0.679 0.983 0.237 1.899 12 0.668 0.975 0.344 1.987 13 0.672 0.959 0.318 1.950 14 0.673 0.966 0.275 1.914 15 0.679 0.980 0.236 1.894 16 0.680 0.980 0.237 1.897 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.242 2.953 0.010 4.205 20 1.245 2.945 0.010 4.200 21 1.244 2.941 0.010 4.195 22 1.234 2.980 0.005 4.218 23 1.242 2.952 0.010 4.203 24 1.245 2.946 0.010 4.201 25 0.974 2.205 0.006 3.185 26 0.963 2.240 0.014 3.218 27 0.973 2.222 0.015 3.209 28 0.975 2.199 0.006 3.179 29 0.961 2.230 0.014 3.205 30 0.964 2.240 0.014 3.218 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.150 0.001 0.000 0.151 45 0.154 0.001 0.000 0.155 46 0.152 0.001 0.000 0.153 47 0.151 0.001 0.000 0.152 48 0.161 0.004 0.000 0.166 49 0.162 0.004 0.000 0.166 50 0.158 0.004 0.000 0.162 51 0.162 0.004 0.000 0.166 52 0.159 0.002 0.000 0.161 53 0.159 0.002 0.000 0.161 54 0.147 0.006 0.000 0.153 55 0.165 0.002 0.000 0.167 56 0.164 0.003 0.000 0.167 57 0.160 0.002 0.000 0.162 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 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 0.151 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.152 69 0.160 0.004 0.000 0.164 70 0.160 0.004 0.000 0.164 71 0.161 0.004 0.000 0.166 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.13 55.84 3.05 92.02 total amount of memory used by VASP MPI-rank0 563018. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7986. 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): 729.017 User time (sec): 655.518 System time (sec): 73.499 Elapsed time (sec): 730.207 Maximum memory used (kb): 1305212. Average memory used (kb): N/A Minor page faults: 391213 Major page faults: 0 Voluntary context switches: 12528