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 23:25:13 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.373 0.585 0.411- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.369 0.473 0.556- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.466 0.516 0.392- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.618 0.608 0.352- 52 1.10 53 1.11 13 1.86 12 1.88 5 0.586 0.513 0.504- 57 1.10 56 1.10 55 1.10 12 1.87 6 0.630 0.713 0.506- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.350 0.558 0.522- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.435 0.596 0.407- 20 1.66 19 1.69 1 1.86 3 1.87 9 0.245 0.561 0.556- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.202 0.475 0.697- 45 1.49 44 1.49 27 1.73 25 1.75 11 0.225 0.415 0.515- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.575 0.545 0.389- 22 1.64 21 1.67 5 1.87 4 1.88 13 0.612 0.696 0.389- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.569 0.420 0.249- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.538 0.286 0.316- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.636 0.317 0.318- 68 1.49 67 1.49 29 1.72 28 1.75 17 0.363 0.615 0.598- 33 0.98 7 1.66 18 0.295 0.556 0.515- 9 1.64 7 1.65 19 0.448 0.631 0.505- 40 0.97 8 1.69 20 0.448 0.647 0.323- 41 0.98 8 1.66 21 0.524 0.581 0.384- 54 0.99 12 1.67 22 0.575 0.481 0.322- 12 1.64 14 1.64 23 0.557 0.711 0.377- 61 0.97 13 1.68 24 0.640 0.746 0.319- 62 0.97 13 1.66 25 0.225 0.483 0.590- 9 1.75 10 1.75 11 1.76 26 0.219 0.437 0.405- 48 1.02 49 1.02 11 1.72 27 0.152 0.514 0.718- 50 1.02 51 1.02 10 1.73 28 0.581 0.342 0.292- 14 1.73 16 1.75 15 1.76 29 0.677 0.363 0.267- 69 1.02 70 1.02 16 1.72 30 0.514 0.243 0.229- 72 1.02 71 1.02 15 1.72 31 0.363 0.549 0.359- 1 1.10 32 0.358 0.633 0.394- 1 1.10 33 0.393 0.633 0.588- 17 0.98 34 0.360 0.434 0.507- 2 1.10 35 0.353 0.459 0.620- 2 1.10 36 0.405 0.472 0.566- 2 1.10 37 0.502 0.525 0.389- 3 1.10 38 0.457 0.491 0.329- 3 1.10 39 0.460 0.480 0.446- 3 1.10 40 0.479 0.645 0.512- 19 0.97 41 0.480 0.650 0.312- 20 0.98 42 0.243 0.605 0.636- 9 1.49 43 0.216 0.589 0.484- 9 1.49 44 0.196 0.401 0.712- 10 1.49 45 0.234 0.504 0.764- 10 1.49 46 0.269 0.379 0.521- 11 1.49 47 0.188 0.370 0.542- 11 1.49 48 0.246 0.451 0.368- 26 1.02 49 0.191 0.460 0.382- 26 1.02 50 0.151 0.563 0.733- 27 1.02 51 0.124 0.500 0.684- 27 1.02 52 0.651 0.589 0.371- 4 1.10 53 0.617 0.609 0.278- 4 1.11 54 0.526 0.630 0.379- 21 0.99 55 0.618 0.487 0.507- 5 1.10 56 0.559 0.478 0.525- 5 1.10 57 0.587 0.554 0.554- 5 1.10 58 0.625 0.766 0.524- 6 1.10 59 0.666 0.702 0.515- 6 1.10 60 0.611 0.683 0.554- 6 1.10 61 0.547 0.757 0.374- 23 0.97 62 0.658 0.781 0.344- 24 0.97 63 0.521 0.419 0.221- 14 1.49 64 0.598 0.436 0.172- 14 1.49 65 0.558 0.235 0.377- 15 1.49 66 0.501 0.324 0.359- 15 1.49 67 0.645 0.323 0.415- 16 1.49 68 0.640 0.246 0.290- 16 1.49 69 0.690 0.404 0.297- 29 1.02 70 0.680 0.366 0.199- 29 1.02 71 0.492 0.266 0.188- 30 1.02 72 0.531 0.207 0.195- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.373196660 0.584877100 0.410920820 0.368849620 0.473012130 0.556289970 0.466090330 0.515504160 0.391828800 0.617621160 0.607805370 0.352087620 0.585583890 0.513329330 0.504377060 0.630127360 0.713343190 0.505783680 0.349910290 0.558225520 0.521611370 0.434843940 0.595690220 0.406504110 0.244528430 0.560957560 0.555890260 0.202362910 0.474578520 0.697491890 0.225380410 0.415164480 0.515005640 0.574535290 0.545286140 0.389483320 0.611978330 0.696279740 0.388560460 0.568902700 0.420398480 0.249479380 0.537783000 0.285999320 0.315891370 0.635942610 0.316988370 0.317695170 0.363056540 0.614972000 0.597618750 0.294912300 0.556341160 0.514671570 0.447787970 0.630698910 0.505363260 0.447880510 0.647049270 0.323392330 0.524254850 0.580923540 0.384071020 0.575303680 0.480800230 0.322386810 0.557125260 0.711118610 0.377020200 0.639835460 0.745588280 0.318752880 0.224816090 0.482862620 0.590037890 0.219321090 0.436589930 0.404661620 0.151936460 0.513627290 0.717561340 0.581397420 0.342338250 0.292466630 0.677048180 0.363084750 0.266608280 0.513761170 0.242826010 0.229082430 0.363181740 0.549128770 0.358599420 0.357564970 0.633231200 0.393906350 0.392925530 0.633405090 0.587995350 0.360131880 0.434441640 0.506967300 0.353144530 0.459222700 0.620010500 0.405190670 0.471807050 0.566273060 0.502178800 0.525097180 0.388665850 0.456501570 0.491214580 0.328821140 0.459969470 0.479922190 0.446317400 0.478535780 0.645308660 0.511594010 0.479852990 0.649905500 0.312040020 0.242779650 0.605171970 0.636147880 0.215647460 0.589107960 0.484235430 0.195647180 0.401499180 0.711769950 0.233903230 0.503779960 0.763517630 0.268691300 0.378676930 0.520818730 0.187807150 0.370480830 0.541570290 0.246313650 0.451019910 0.368483930 0.191281850 0.459753260 0.382346240 0.151156330 0.563214110 0.732661990 0.123887570 0.499886200 0.684076830 0.651037880 0.589461870 0.370867620 0.616886850 0.608594350 0.278411610 0.526495920 0.629974580 0.379126080 0.617703420 0.486758880 0.507052440 0.559494850 0.477777810 0.524703630 0.586506970 0.553841330 0.553980450 0.624868570 0.766115990 0.523960950 0.665720760 0.701947080 0.515161810 0.611151020 0.682788990 0.553542830 0.546697370 0.756982420 0.374172440 0.657661290 0.781355470 0.343854500 0.521248380 0.418514700 0.220742810 0.598108780 0.436485480 0.171958950 0.557742310 0.235332590 0.377160970 0.501039450 0.324004020 0.359212760 0.645240000 0.323040050 0.415205420 0.639727790 0.245560210 0.289640230 0.690223180 0.403978640 0.296888680 0.679993220 0.366153390 0.199235130 0.491706390 0.266245920 0.188084100 0.531300760 0.207487140 0.195172980 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) 0.37319666 0.58487710 0.41092082 0.36884962 0.47301213 0.55628997 0.46609033 0.51550416 0.39182880 0.61762116 0.60780537 0.35208762 0.58558389 0.51332933 0.50437706 0.63012736 0.71334319 0.50578368 0.34991029 0.55822552 0.52161137 0.43484394 0.59569022 0.40650411 0.24452843 0.56095756 0.55589026 0.20236291 0.47457852 0.69749189 0.22538041 0.41516448 0.51500564 0.57453529 0.54528614 0.38948332 0.61197833 0.69627974 0.38856046 0.56890270 0.42039848 0.24947938 0.53778300 0.28599932 0.31589137 0.63594261 0.31698837 0.31769517 0.36305654 0.61497200 0.59761875 0.29491230 0.55634116 0.51467157 0.44778797 0.63069891 0.50536326 0.44788051 0.64704927 0.32339233 0.52425485 0.58092354 0.38407102 0.57530368 0.48080023 0.32238681 0.55712526 0.71111861 0.37702020 0.63983546 0.74558828 0.31875288 0.22481609 0.48286262 0.59003789 0.21932109 0.43658993 0.40466162 0.15193646 0.51362729 0.71756134 0.58139742 0.34233825 0.29246663 0.67704818 0.36308475 0.26660828 0.51376117 0.24282601 0.22908243 0.36318174 0.54912877 0.35859942 0.35756497 0.63323120 0.39390635 0.39292553 0.63340509 0.58799535 0.36013188 0.43444164 0.50696730 0.35314453 0.45922270 0.62001050 0.40519067 0.47180705 0.56627306 0.50217880 0.52509718 0.38866585 0.45650157 0.49121458 0.32882114 0.45996947 0.47992219 0.44631740 0.47853578 0.64530866 0.51159401 0.47985299 0.64990550 0.31204002 0.24277965 0.60517197 0.63614788 0.21564746 0.58910796 0.48423543 0.19564718 0.40149918 0.71176995 0.23390323 0.50377996 0.76351763 0.26869130 0.37867693 0.52081873 0.18780715 0.37048083 0.54157029 0.24631365 0.45101991 0.36848393 0.19128185 0.45975326 0.38234624 0.15115633 0.56321411 0.73266199 0.12388757 0.49988620 0.68407683 0.65103788 0.58946187 0.37086762 0.61688685 0.60859435 0.27841161 0.52649592 0.62997458 0.37912608 0.61770342 0.48675888 0.50705244 0.55949485 0.47777781 0.52470363 0.58650697 0.55384133 0.55398045 0.62486857 0.76611599 0.52396095 0.66572076 0.70194708 0.51516181 0.61115102 0.68278899 0.55354283 0.54669737 0.75698242 0.37417244 0.65766129 0.78135547 0.34385450 0.52124838 0.41851470 0.22074281 0.59810878 0.43648548 0.17195895 0.55774231 0.23533259 0.37716097 0.50103945 0.32400402 0.35921276 0.64524000 0.32304005 0.41520542 0.63972779 0.24556021 0.28964023 0.69022318 0.40397864 0.29688868 0.67999322 0.36615339 0.19923513 0.49170639 0.26624592 0.18808410 0.53130076 0.20748714 0.19517298 position of ions in cartesian coordinates (Angst): 11.19589980 11.69754200 6.16381230 11.06548860 9.46024260 8.34434955 13.98270990 10.31008320 5.87743200 18.52863480 12.15610740 5.28131430 17.56751670 10.26658660 7.56565590 18.90382080 14.26686380 7.58675520 10.49730870 11.16451040 7.82417055 13.04531820 11.91380440 6.09756165 7.33585290 11.21915120 8.33835390 6.07088730 9.49157040 10.46237835 6.76141230 8.30328960 7.72508460 17.23605870 10.90572280 5.84224980 18.35934990 13.92559480 5.82840690 17.06708100 8.40796960 3.74219070 16.13349000 5.71998640 4.73837055 19.07827830 6.33976740 4.76542755 10.89169620 12.29944000 8.96428125 8.84736900 11.12682320 7.72007355 13.43363910 12.61397820 7.58044890 13.43641530 12.94098540 4.85088495 15.72764550 11.61847080 5.76106530 17.25911040 9.61600460 4.83580215 16.71375780 14.22237220 5.65530300 19.19506380 14.91176560 4.78129320 6.74448270 9.65725240 8.85056835 6.57963270 8.73179860 6.06992430 4.55809380 10.27254580 10.76342010 17.44192260 6.84676500 4.38699945 20.31144540 7.26169500 3.99912420 15.41283510 4.85652020 3.43623645 10.89545220 10.98257540 5.37899130 10.72694910 12.66462400 5.90859525 11.78776590 12.66810180 8.81993025 10.80395640 8.68883280 7.60450950 10.59433590 9.18445400 9.30015750 12.15572010 9.43614100 8.49409590 15.06536400 10.50194360 5.82998775 13.69504710 9.82429160 4.93231710 13.79908410 9.59844380 6.69476100 14.35607340 12.90617320 7.67391015 14.39558970 12.99811000 4.68060030 7.28338950 12.10343940 9.54221820 6.46942380 11.78215920 7.26353145 5.86941540 8.02998360 10.67654925 7.01709690 10.07559920 11.45276445 8.06073900 7.57353860 7.81228095 5.63421450 7.40961660 8.12355435 7.38940950 9.02039820 5.52725895 5.73845550 9.19506520 5.73519360 4.53468990 11.26428220 10.98992985 3.71662710 9.99772400 10.26115245 19.53113640 11.78923740 5.56301430 18.50660550 12.17188700 4.17617415 15.79487760 12.59949160 5.68689120 18.53110260 9.73517760 7.60578660 16.78484550 9.55555620 7.87055445 17.59520910 11.07682660 8.30970675 18.74605710 15.32231980 7.85941425 19.97162280 14.03894160 7.72742715 18.33453060 13.65577980 8.30314245 16.40092110 15.13964840 5.61258660 19.72983870 15.62710940 5.15781750 15.63745140 8.37029400 3.31114215 17.94326340 8.72970960 2.57938425 16.73226930 4.70665180 5.65741455 15.03118350 6.48008040 5.38819140 19.35720000 6.46080100 6.22808130 19.19183370 4.91120420 4.34460345 20.70669540 8.07957280 4.45333020 20.39979660 7.32306780 2.98852695 14.75119170 5.32491840 2.82126150 15.93902280 4.14974280 2.92759470 -------------------------------------------------------------------------------------------------------- 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 1508457. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7979. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2387 Maximum index for augmentation-charges 4261 (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 : 306 total energy-change (2. order) : 0.1636329E+04 (-0.4229426E+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 = 16940.26375037 -Hartree energ DENC = -22449.29753223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.15436407 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.01473361 eigenvalues EBANDS = -925.62654095 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1636.32925983 eV energy without entropy = 1636.34399344 energy(sigma->0) = 1636.33417103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1323482E+04 (-0.1245182E+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 = 16940.26375037 -Hartree energ DENC = -22449.29753223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.15436407 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00863151 eigenvalues EBANDS = -2249.11436868 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 312.84753420 eV energy without entropy = 312.85616571 energy(sigma->0) = 312.85041137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.6654842E+03 (-0.6604605E+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 = 16940.26375037 -Hartree energ DENC = -22449.29753223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.15436407 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01167643 eigenvalues EBANDS = -2914.61888416 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -352.63667334 eV energy without entropy = -352.64834977 energy(sigma->0) = -352.64056548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7836031E+02 (-0.7806641E+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 = 16940.26375037 -Hartree energ DENC = -22449.29753223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.15436407 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03381682 eigenvalues EBANDS = -2993.00133212 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.99698090 eV energy without entropy = -431.03079772 energy(sigma->0) = -431.00825318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1813874E+01 (-0.1809778E+01) number of electron 184.0000000 magnetization augmentation part 8.2901720 magnetization Broyden mixing: rms(total) = 0.42694E+01 rms(broyden)= 0.42669E+01 rms(prec ) = 0.44300E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16940.26375037 -Hartree energ DENC = -22449.29753223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.15436407 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03423638 eigenvalues EBANDS = -2994.81562580 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.81085502 eV energy without entropy = -432.84509140 energy(sigma->0) = -432.82226715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.4631092E+02 (-0.1490963E+02) number of electron 184.0000000 magnetization augmentation part 6.4065749 magnetization Broyden mixing: rms(total) = 0.20833E+01 rms(broyden)= 0.20826E+01 rms(prec ) = 0.21216E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1562 1.1562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16940.26375037 -Hartree energ DENC = -22874.02201089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.30774909 PAW double counting = 10135.78685183 -9990.29653693 entropy T*S EENTRO = 0.04372187 eigenvalues EBANDS = -2543.82516478 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.49993384 eV energy without entropy = -386.54365572 energy(sigma->0) = -386.51450780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.3508063E+01 (-0.1337980E+01) number of electron 184.0000000 magnetization augmentation part 6.1022609 magnetization Broyden mixing: rms(total) = 0.10384E+01 rms(broyden)= 0.10381E+01 rms(prec ) = 0.10635E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2905 1.2905 1.2905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16940.26375037 -Hartree energ DENC = -23015.97986273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.54454188 PAW double counting = 15085.75966000 -14940.99941984 entropy T*S EENTRO = 0.05041362 eigenvalues EBANDS = -2405.87265950 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.99187061 eV energy without entropy = -383.04228422 energy(sigma->0) = -383.00867515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1405723E+01 (-0.2740542E+00) number of electron 184.0000001 magnetization augmentation part 6.2023692 magnetization Broyden mixing: rms(total) = 0.42848E+00 rms(broyden)= 0.42843E+00 rms(prec ) = 0.44730E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4791 2.2857 1.0758 1.0758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16940.26375037 -Hartree energ DENC = -23086.11785039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.40219876 PAW double counting = 17278.30650238 -17133.73362712 entropy T*S EENTRO = 0.01806434 eigenvalues EBANDS = -2337.96689175 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.58614783 eV energy without entropy = -381.60421217 energy(sigma->0) = -381.59216928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5863212E+00 (-0.6738224E-01) number of electron 184.0000000 magnetization augmentation part 6.1688996 magnetization Broyden mixing: rms(total) = 0.99056E-01 rms(broyden)= 0.98974E-01 rms(prec ) = 0.11903E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3948 2.2681 1.0266 1.0266 1.2579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16940.26375037 -Hartree energ DENC = -23170.23517108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.63756288 PAW double counting = 18998.67088316 -18854.40596185 entropy T*S EENTRO = 0.03834687 eigenvalues EBANDS = -2257.21094256 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.99982662 eV energy without entropy = -381.03817348 energy(sigma->0) = -381.01260891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.5649944E-01 (-0.1867189E-01) number of electron 184.0000000 magnetization augmentation part 6.1596739 magnetization Broyden mixing: rms(total) = 0.83520E-01 rms(broyden)= 0.83408E-01 rms(prec ) = 0.98862E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2445 2.2612 1.3071 0.9877 0.9877 0.6789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16940.26375037 -Hartree energ DENC = -23191.58905822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13960995 PAW double counting = 19044.08895458 -18899.76770940 entropy T*S EENTRO = 0.04379631 eigenvalues EBANDS = -2236.36437637 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.94332717 eV energy without entropy = -380.98712349 energy(sigma->0) = -380.95792594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.1232097E-01 (-0.1121601E-01) number of electron 184.0000001 magnetization augmentation part 6.1569899 magnetization Broyden mixing: rms(total) = 0.77930E-01 rms(broyden)= 0.77668E-01 rms(prec ) = 0.94536E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1968 2.1995 1.6194 1.0805 1.0805 0.8213 0.3795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16940.26375037 -Hartree energ DENC = -23198.90070297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28319047 PAW double counting = 19048.01467566 -18903.66325976 entropy T*S EENTRO = 0.04700706 eigenvalues EBANDS = -2229.21737264 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.93100620 eV energy without entropy = -380.97801327 energy(sigma->0) = -380.94667522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.2544215E-01 (-0.6350474E-02) number of electron 184.0000000 magnetization augmentation part 6.1587494 magnetization Broyden mixing: rms(total) = 0.46303E-01 rms(broyden)= 0.46028E-01 rms(prec ) = 0.60835E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2955 2.3511 2.3511 1.1060 1.1060 0.9279 0.9279 0.2985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16940.26375037 -Hartree energ DENC = -23212.11924497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49852281 PAW double counting = 19042.62364241 -18898.22665380 entropy T*S EENTRO = 0.04305617 eigenvalues EBANDS = -2216.23034264 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.90556405 eV energy without entropy = -380.94862022 energy(sigma->0) = -380.91991611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.1678310E-01 (-0.5377881E-02) number of electron 184.0000000 magnetization augmentation part 6.1565846 magnetization Broyden mixing: rms(total) = 0.43842E-01 rms(broyden)= 0.43719E-01 rms(prec ) = 0.54067E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2049 2.3908 2.3908 1.1056 1.1056 0.9914 0.9914 0.3763 0.2871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16940.26375037 -Hartree energ DENC = -23233.37931180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.86830463 PAW double counting = 19035.12715637 -18890.67689973 entropy T*S EENTRO = 0.04267649 eigenvalues EBANDS = -2195.37616288 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.88878095 eV energy without entropy = -380.93145744 energy(sigma->0) = -380.90300645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.1579195E-02 (-0.3476766E-02) number of electron 184.0000000 magnetization augmentation part 6.1547649 magnetization Broyden mixing: rms(total) = 0.20529E-01 rms(broyden)= 0.20353E-01 rms(prec ) = 0.30865E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2605 3.0312 2.5530 1.0974 1.0974 0.9857 0.9857 0.9891 0.3275 0.2770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16940.26375037 -Hartree energ DENC = -23238.32467090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.94220139 PAW double counting = 19032.96226697 -18888.50914045 entropy T*S EENTRO = 0.04282068 eigenvalues EBANDS = -2190.50613541 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.88720176 eV energy without entropy = -380.93002244 energy(sigma->0) = -380.90147532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1939493E-02 (-0.6732416E-03) number of electron 184.0000000 magnetization augmentation part 6.1534389 magnetization Broyden mixing: rms(total) = 0.16220E-01 rms(broyden)= 0.16209E-01 rms(prec ) = 0.22924E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3275 3.2433 2.4475 1.6917 1.0642 1.0642 1.1479 1.1479 0.8689 0.3265 0.2727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16940.26375037 -Hartree energ DENC = -23252.06154596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.11180632 PAW double counting = 19004.71296840 -18860.23277831 entropy T*S EENTRO = 0.04157351 eigenvalues EBANDS = -2176.96662117 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.88914125 eV energy without entropy = -380.93071476 energy(sigma->0) = -380.90299909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1395688E-01 (-0.7795480E-03) number of electron 184.0000000 magnetization augmentation part 6.1510435 magnetization Broyden mixing: rms(total) = 0.99140E-02 rms(broyden)= 0.98998E-02 rms(prec ) = 0.14291E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3868 3.9509 2.5462 2.1777 1.0199 1.0199 1.0891 1.0891 0.8811 0.8811 0.3266 0.2729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16940.26375037 -Hartree energ DENC = -23262.48991622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.20425279 PAW double counting = 18997.38863543 -18852.90987167 entropy T*S EENTRO = 0.03930525 eigenvalues EBANDS = -2166.64095968 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.90309813 eV energy without entropy = -380.94240338 energy(sigma->0) = -380.91619988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.9402491E-02 (-0.5031444E-03) number of electron 184.0000000 magnetization augmentation part 6.1511792 magnetization Broyden mixing: rms(total) = 0.86255E-02 rms(broyden)= 0.86084E-02 rms(prec ) = 0.10927E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4425 4.6004 2.5512 2.2655 1.0889 1.0889 1.2010 1.2010 1.0386 0.8371 0.8371 0.3269 0.2729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16940.26375037 -Hartree energ DENC = -23269.20513539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.23134236 PAW double counting = 18978.30952143 -18833.82394155 entropy T*S EENTRO = 0.03864907 eigenvalues EBANDS = -2159.96839251 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.91250062 eV energy without entropy = -380.95114970 energy(sigma->0) = -380.92538365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.7837979E-02 (-0.1817060E-03) number of electron 184.0000000 magnetization augmentation part 6.1509750 magnetization Broyden mixing: rms(total) = 0.63596E-02 rms(broyden)= 0.63538E-02 rms(prec ) = 0.79361E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4812 5.2647 2.7062 2.3588 1.1954 1.1496 1.1496 1.0275 1.0275 0.9720 0.9720 0.8329 0.3268 0.2729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16940.26375037 -Hartree energ DENC = -23272.48440433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.24296939 PAW double counting = 18978.37776609 -18833.88874917 entropy T*S EENTRO = 0.03817191 eigenvalues EBANDS = -2156.71154846 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.92033860 eV energy without entropy = -380.95851051 energy(sigma->0) = -380.93306257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.5261894E-02 (-0.4694889E-04) number of electron 184.0000000 magnetization augmentation part 6.1510477 magnetization Broyden mixing: rms(total) = 0.38654E-02 rms(broyden)= 0.38602E-02 rms(prec ) = 0.50905E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5635 5.9923 2.7966 2.3093 1.6608 1.3983 1.3983 1.0836 1.0836 0.9694 0.9694 0.8138 0.8138 0.3268 0.2729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16940.26375037 -Hartree energ DENC = -23274.13852305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.24249352 PAW double counting = 18979.67493739 -18835.18425245 entropy T*S EENTRO = 0.03802866 eigenvalues EBANDS = -2155.06374052 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.92560049 eV energy without entropy = -380.96362915 energy(sigma->0) = -380.93827671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6824101E-02 (-0.7095212E-04) number of electron 184.0000000 magnetization augmentation part 6.1509465 magnetization Broyden mixing: rms(total) = 0.39400E-02 rms(broyden)= 0.39278E-02 rms(prec ) = 0.46007E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5773 6.6031 2.9818 2.4194 1.9077 1.4386 1.0469 1.0469 0.9547 0.9547 1.0773 0.9215 0.9215 0.7853 0.3268 0.2729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16940.26375037 -Hartree energ DENC = -23275.53281406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.23879906 PAW double counting = 18983.94843235 -18839.45552828 entropy T*S EENTRO = 0.03778684 eigenvalues EBANDS = -2153.67455648 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.93242460 eV energy without entropy = -380.97021144 energy(sigma->0) = -380.94502021 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.2538953E-02 (-0.2424460E-04) number of electron 184.0000000 magnetization augmentation part 6.1505757 magnetization Broyden mixing: rms(total) = 0.21112E-02 rms(broyden)= 0.21079E-02 rms(prec ) = 0.26073E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5681 6.7539 3.1361 2.3882 2.0471 1.1250 1.1250 1.3432 1.0265 1.0265 1.1574 0.9528 0.9528 0.7273 0.7273 0.3268 0.2729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16940.26375037 -Hartree energ DENC = -23276.03577940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.23697598 PAW double counting = 18985.75057673 -18841.25762124 entropy T*S EENTRO = 0.03785732 eigenvalues EBANDS = -2153.17242888 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.93496355 eV energy without entropy = -380.97282086 energy(sigma->0) = -380.94758265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.1814797E-02 (-0.2153285E-04) number of electron 184.0000000 magnetization augmentation part 6.1507111 magnetization Broyden mixing: rms(total) = 0.18713E-02 rms(broyden)= 0.18671E-02 rms(prec ) = 0.22169E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6133 7.2688 3.5612 2.3034 2.3034 1.4025 1.4025 0.9757 0.9757 1.1465 1.0031 1.0031 0.9615 0.8627 0.8627 0.7940 0.3268 0.2729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16940.26375037 -Hartree energ DENC = -23276.18011016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.23206062 PAW double counting = 18985.73416288 -18841.24082059 entropy T*S EENTRO = 0.03785985 eigenvalues EBANDS = -2153.02538690 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.93677834 eV energy without entropy = -380.97463819 energy(sigma->0) = -380.94939829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1579409E-02 (-0.7597450E-05) number of electron 184.0000000 magnetization augmentation part 6.1505931 magnetization Broyden mixing: rms(total) = 0.82038E-03 rms(broyden)= 0.81965E-03 rms(prec ) = 0.11007E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6802 7.8576 4.0754 2.5221 2.5221 1.5729 1.5729 0.9695 0.9695 1.0654 1.0654 1.0265 1.0265 0.9722 0.8358 0.8358 0.7547 0.3268 0.2729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16940.26375037 -Hartree energ DENC = -23276.40927641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.22920793 PAW double counting = 18985.99514542 -18841.50192223 entropy T*S EENTRO = 0.03782185 eigenvalues EBANDS = -2152.79479028 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.93835775 eV energy without entropy = -380.97617961 energy(sigma->0) = -380.95096504 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.9187159E-03 (-0.5532021E-05) number of electron 184.0000000 magnetization augmentation part 6.1505988 magnetization Broyden mixing: rms(total) = 0.59971E-03 rms(broyden)= 0.59874E-03 rms(prec ) = 0.76399E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6979 8.0138 4.6302 2.5719 2.5719 1.6711 1.6711 0.9667 0.9667 1.1537 1.0070 1.0070 1.0328 1.0328 0.8953 0.8953 0.7868 0.7868 0.3268 0.2729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16940.26375037 -Hartree energ DENC = -23276.49820323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.22620943 PAW double counting = 18985.24536778 -18840.75195425 entropy T*S EENTRO = 0.03782997 eigenvalues EBANDS = -2152.70398213 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.93927647 eV energy without entropy = -380.97710644 energy(sigma->0) = -380.95188646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) :-0.3568588E-03 (-0.1630186E-05) number of electron 184.0000000 magnetization augmentation part 6.1505718 magnetization Broyden mixing: rms(total) = 0.38078E-03 rms(broyden)= 0.37997E-03 rms(prec ) = 0.50041E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7289 8.3851 4.8095 2.7346 2.6387 1.8505 1.8505 0.9566 0.9566 0.2729 0.3268 1.1146 1.1146 1.1636 0.9950 0.9950 1.0271 1.0271 0.8045 0.8045 0.7501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16940.26375037 -Hartree energ DENC = -23276.54022266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.22601002 PAW double counting = 18985.19414868 -18840.70079466 entropy T*S EENTRO = 0.03781283 eigenvalues EBANDS = -2152.66204351 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.93963333 eV energy without entropy = -380.97744616 energy(sigma->0) = -380.95223761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2565111E-03 (-0.1058863E-05) number of electron 184.0000000 magnetization augmentation part 6.1505741 magnetization Broyden mixing: rms(total) = 0.31595E-03 rms(broyden)= 0.31574E-03 rms(prec ) = 0.38733E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7461 8.3963 5.3646 3.0014 2.4610 2.1075 1.5851 1.5851 0.9611 0.9611 0.2729 0.3268 1.1600 1.1600 1.0140 1.0140 1.0158 1.0158 0.8165 0.8165 0.8166 0.8166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16940.26375037 -Hartree energ DENC = -23276.59294689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.22615784 PAW double counting = 18984.48864036 -18839.99526630 entropy T*S EENTRO = 0.03781194 eigenvalues EBANDS = -2152.60974276 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.93988984 eV energy without entropy = -380.97770178 energy(sigma->0) = -380.95249382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1179017E-03 (-0.5135579E-06) number of electron 184.0000000 magnetization augmentation part 6.1505556 magnetization Broyden mixing: rms(total) = 0.15746E-03 rms(broyden)= 0.15700E-03 rms(prec ) = 0.20472E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7829 8.5372 5.8236 3.2268 2.4396 2.1981 1.8785 1.8785 0.9649 0.9649 0.2729 0.3268 1.1285 1.1285 1.0837 1.0837 1.0119 1.0119 0.9251 0.9251 0.8256 0.8256 0.7618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16940.26375037 -Hartree energ DENC = -23276.61254552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.22657375 PAW double counting = 18984.37423834 -18839.88102127 entropy T*S EENTRO = 0.03780996 eigenvalues EBANDS = -2152.59051897 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.94000774 eV energy without entropy = -380.97781770 energy(sigma->0) = -380.95261106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.7766947E-04 (-0.3569594E-06) number of electron 184.0000000 magnetization augmentation part 6.1505409 magnetization Broyden mixing: rms(total) = 0.12557E-03 rms(broyden)= 0.12526E-03 rms(prec ) = 0.14895E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8052 8.7474 6.0998 3.6806 2.4391 2.4391 2.0079 1.4024 1.4024 0.9633 0.9633 0.2729 0.3268 1.0443 1.0443 1.1976 1.1281 1.1281 0.9188 0.9188 0.9834 0.8152 0.8152 0.7797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16940.26375037 -Hartree energ DENC = -23276.62949608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.22669776 PAW double counting = 18984.30584787 -18839.81260567 entropy T*S EENTRO = 0.03781648 eigenvalues EBANDS = -2152.57380173 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.94008541 eV energy without entropy = -380.97790189 energy(sigma->0) = -380.95269090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2934647E-04 (-0.1644502E-06) number of electron 184.0000000 magnetization augmentation part 6.1505375 magnetization Broyden mixing: rms(total) = 0.10160E-03 rms(broyden)= 0.10153E-03 rms(prec ) = 0.11671E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8082 8.8075 6.3072 3.8578 2.4725 2.4725 2.0300 1.6163 1.6163 0.9620 0.9620 0.2729 0.3268 1.1154 1.1154 1.1117 1.1117 1.0603 1.0603 0.8979 0.8979 0.9279 0.8134 0.8134 0.7669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16940.26375037 -Hartree energ DENC = -23276.64095383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.22667065 PAW double counting = 18984.20505234 -18839.71175249 entropy T*S EENTRO = 0.03781251 eigenvalues EBANDS = -2152.56239990 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.94011476 eV energy without entropy = -380.97792726 energy(sigma->0) = -380.95271893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.1337819E-04 (-0.8576518E-07) number of electron 184.0000000 magnetization augmentation part 6.1505500 magnetization Broyden mixing: rms(total) = 0.55399E-04 rms(broyden)= 0.55255E-04 rms(prec ) = 0.65615E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8401 8.9334 6.6899 4.3064 2.6094 2.6094 1.8377 1.8377 1.4485 1.4485 1.2604 1.2604 0.9631 0.9631 0.2729 0.3268 1.0696 1.0696 1.0096 1.0096 0.8961 0.8961 0.8267 0.8267 0.8152 0.8152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16940.26375037 -Hartree energ DENC = -23276.63911114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.22650197 PAW double counting = 18984.15537322 -18839.66201815 entropy T*S EENTRO = 0.03781178 eigenvalues EBANDS = -2152.56414177 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.94012814 eV energy without entropy = -380.97793992 energy(sigma->0) = -380.95273206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.1109434E-04 (-0.5620359E-07) number of electron 184.0000000 magnetization augmentation part 6.1505531 magnetization Broyden mixing: rms(total) = 0.34611E-04 rms(broyden)= 0.34570E-04 rms(prec ) = 0.41056E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8419 8.9622 6.9010 4.5016 2.8672 2.4141 2.0011 2.0011 1.3706 1.3706 0.9624 0.9624 0.2729 0.3268 1.2875 1.1983 1.1983 1.1168 1.1168 1.0080 1.0080 0.9024 0.9024 0.8082 0.8082 0.8400 0.7796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16940.26375037 -Hartree energ DENC = -23276.64198379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.22655516 PAW double counting = 18984.18601274 -18839.69263524 entropy T*S EENTRO = 0.03781179 eigenvalues EBANDS = -2152.56135584 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.94013923 eV energy without entropy = -380.97795102 energy(sigma->0) = -380.95274316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3374473E-05 (-0.2029287E-07) number of electron 184.0000000 magnetization augmentation part 6.1505531 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16940.26375037 -Hartree energ DENC = -23276.64259550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.22657140 PAW double counting = 18984.19237636 -18839.69900405 entropy T*S EENTRO = 0.03781127 eigenvalues EBANDS = -2152.56075805 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.94014260 eV energy without entropy = -380.97795387 energy(sigma->0) = -380.95274636 -------------------------------------------------------------------------------------------------------- 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 -57.1251 2 -57.1015 3 -56.2718 4 -58.1704 5 -58.0397 6 -58.4626 7 -92.7891 8 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-.366E+01 0.507E+01 0.354E+01 0.123E-04 -.556E-04 -.472E-04 ----------------------------------------------------------------------------------------------- -.101E+03 -.640E+02 0.587E+01 0.249E-12 0.171E-12 -.504E-12 0.101E+03 0.640E+02 -.588E+01 -.766E-03 -.273E-03 -.563E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.19590 11.69754 6.16381 -0.036584 0.130828 -0.037020 11.06549 9.46024 8.34435 0.013625 0.005363 0.039544 13.98271 10.31008 5.87743 -2.166406 -2.429609 0.267369 18.52863 12.15611 5.28131 -0.009164 -0.013819 -0.012812 17.56752 10.26659 7.56566 -0.058197 0.017265 -0.015281 18.90382 14.26686 7.58676 -0.027313 0.003779 -0.017230 10.49731 11.16451 7.82417 -0.023582 -0.085576 -0.034726 13.04532 11.91380 6.09756 -0.064457 -0.897474 0.099777 7.33585 11.21915 8.33835 -0.059718 -0.072781 0.019397 6.07089 9.49157 10.46238 -0.015920 0.031844 -0.061237 6.76141 8.30329 7.72508 0.012522 0.057192 -0.011378 17.23606 10.90572 5.84225 1.189739 -0.116875 0.040907 18.35935 13.92559 5.82841 0.171690 0.018697 0.008722 17.06708 8.40797 3.74219 -0.107157 -0.045670 -0.085858 16.13349 5.71999 4.73837 -0.051364 0.023093 0.091198 19.07828 6.33977 4.76543 0.010446 -0.039775 0.027073 10.89170 12.29944 8.96428 0.028422 0.039757 0.023186 8.84737 11.12682 7.72007 0.055994 0.046782 -0.016618 13.43364 12.61398 7.58045 0.037114 0.241439 0.090576 13.43642 12.94099 4.85088 0.089496 0.417626 -0.125650 15.72765 11.61847 5.76107 4.781105 4.798958 -0.365637 17.25911 9.61600 4.83580 0.002588 0.174322 0.057538 16.71376 14.22237 5.65530 -0.131128 -0.012111 -0.003295 19.19506 14.91177 4.78129 -0.050323 -0.035173 0.020541 6.74448 9.65725 8.85057 0.011626 0.013165 0.013521 6.57963 8.73180 6.06992 0.002081 -0.019390 -0.003220 4.55809 10.27255 10.76342 0.001173 -0.011049 0.027848 17.44192 6.84676 4.38700 0.026570 0.001923 -0.012660 20.31145 7.26169 3.99912 -0.001019 0.036109 -0.015317 15.41284 4.85652 3.43624 0.036010 0.003542 -0.039996 10.89545 10.98258 5.37899 0.033825 0.000104 0.019821 10.72695 12.66462 5.90860 -0.033919 -0.004485 0.009348 11.78777 12.66810 8.81993 -0.020056 -0.016739 0.002111 10.80396 8.68883 7.60451 0.007410 0.006676 -0.008437 10.59434 9.18445 9.30016 -0.021354 0.001680 0.003769 12.15572 9.43614 8.49410 -0.013936 -0.000826 -0.028557 15.06536 10.50194 5.82999 -2.982595 -2.377953 0.159798 13.69505 9.82429 4.93232 -0.306333 -0.174093 -0.027208 13.79908 9.59844 6.69476 -0.495213 -0.208979 0.048889 14.35607 12.90617 7.67391 -0.101091 -0.066452 0.091848 14.39559 12.99811 4.68060 -0.467353 -0.008639 -0.294201 7.28339 12.10344 9.54222 0.008074 0.013680 -0.000824 6.46942 11.78216 7.26353 0.004087 0.012261 -0.004231 5.86942 8.02998 10.67655 0.009681 -0.003855 0.003142 7.01710 10.07560 11.45276 0.005160 0.002242 0.010981 8.06074 7.57354 7.81228 -0.002674 -0.009007 -0.007491 5.63421 7.40962 8.12355 -0.004178 0.001185 0.002463 7.38941 9.02040 5.52726 0.000747 0.007160 0.004371 5.73846 9.19507 5.73519 0.007622 0.007246 0.003700 4.53469 11.26428 10.98993 0.006744 -0.007809 -0.006348 3.71663 9.99772 10.26115 0.013802 0.000309 0.002335 19.53114 11.78924 5.56301 -0.008290 0.001744 -0.006533 18.50661 12.17189 4.17617 -0.005023 -0.000988 0.004416 15.79488 12.59949 5.68689 0.719054 0.443715 0.066032 18.53110 9.73518 7.60579 -0.007222 0.020246 -0.019498 16.78485 9.55556 7.87055 -0.011866 0.017946 0.001534 17.59521 11.07683 8.30971 -0.006676 0.007150 0.011550 18.74606 15.32232 7.85941 -0.000623 0.000318 0.001670 19.97162 14.03894 7.72743 -0.004649 -0.004152 -0.005699 18.33453 13.65578 8.30314 0.002821 -0.002405 0.010320 16.40092 15.13965 5.61259 -0.017152 0.052370 -0.003049 19.72984 15.62711 5.15782 0.000230 0.007662 -0.002394 15.63745 8.37029 3.31114 0.023981 0.000202 0.004762 17.94326 8.72971 2.57938 0.011577 0.006884 0.015378 16.73227 4.70665 5.65741 0.002879 -0.005116 -0.012472 15.03118 6.48008 5.38819 -0.005140 0.009224 -0.004181 19.35720 6.46080 6.22808 -0.003583 0.009209 0.000234 19.19183 4.91120 4.34460 0.006032 0.003834 -0.004825 20.70670 8.07957 4.45333 0.012395 -0.002184 0.004174 20.39980 7.32307 2.98853 -0.000767 -0.002768 -0.006019 14.75119 5.32492 2.82126 -0.015940 -0.009450 -0.000066 15.93902 4.14974 2.92759 -0.008358 -0.009526 -0.009872 ----------------------------------------------------------------------------------- total drift: -0.004443 -0.008455 -0.007617 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -380.9401426047 eV energy without entropy= -380.9779538701 energy(sigma->0) = -380.95274636 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.493 0.013 2.177 2 0.672 1.504 0.017 2.193 3 0.688 1.520 0.018 2.226 4 0.671 1.493 0.013 2.177 5 0.671 1.505 0.017 2.194 6 0.671 1.505 0.017 2.193 7 0.667 0.957 0.332 1.955 8 0.677 0.961 0.315 1.953 9 0.673 0.965 0.275 1.913 10 0.678 0.981 0.236 1.896 11 0.679 0.980 0.237 1.896 12 0.666 0.961 0.333 1.960 13 0.672 0.959 0.317 1.948 14 0.672 0.966 0.277 1.915 15 0.679 0.983 0.236 1.898 16 0.679 0.980 0.239 1.898 17 1.245 2.946 0.011 4.201 18 1.233 2.980 0.004 4.217 19 1.244 2.944 0.010 4.198 20 1.248 2.940 0.011 4.198 21 1.274 2.970 0.013 4.256 22 1.230 2.990 0.004 4.224 23 1.241 2.955 0.010 4.206 24 1.245 2.944 0.010 4.200 25 0.975 2.189 0.006 3.170 26 0.961 2.242 0.014 3.216 27 0.964 2.233 0.014 3.210 28 0.974 2.197 0.006 3.177 29 0.960 2.243 0.014 3.216 30 0.964 2.235 0.014 3.213 31 0.159 0.002 0.000 0.162 32 0.159 0.002 0.000 0.161 33 0.149 0.006 0.000 0.156 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.164 36 0.162 0.002 0.000 0.164 37 0.160 0.005 0.000 0.165 38 0.162 0.002 0.000 0.164 39 0.163 0.002 0.000 0.165 40 0.155 0.006 0.000 0.161 41 0.155 0.006 0.000 0.161 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.161 53 0.158 0.002 0.000 0.160 54 0.147 0.006 0.000 0.154 55 0.161 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.14 55.83 3.04 92.01 total amount of memory used by VASP MPI-rank0 1508457. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7979. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 116.500 User time (sec): 112.990 System time (sec): 3.510 Elapsed time (sec): 116.659 Maximum memory used (kb): 2924988. Average memory used (kb): N/A Minor page faults: 233404 Major page faults: 0 Voluntary context switches: 1943