vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 09:11:16 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 0.220 0.526 0.334- 31 1.10 32 1.10 8 1.85 7 1.88 2 0.272 0.396 0.286- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.142 0.455 0.236- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.649 0.642 0.479- 53 1.10 52 1.10 12 1.85 13 1.87 5 0.558 0.583 0.509- 55 1.08 56 1.08 57 1.13 12 1.83 6 0.590 0.776 0.478- 59 1.10 60 1.10 58 1.10 13 1.89 7 0.274 0.489 0.292- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.174 0.535 0.253- 20 1.67 19 1.67 1 1.85 3 1.87 9 0.364 0.538 0.367- 42 1.48 43 1.50 18 1.64 25 1.75 10 0.447 0.470 0.351- 44 1.50 45 1.50 25 1.72 27 1.78 11 0.379 0.420 0.493- 46 1.49 47 1.50 26 1.73 25 1.75 12 0.608 0.579 0.439- 22 1.64 21 1.65 5 1.83 4 1.85 13 0.640 0.728 0.433- 24 1.67 23 1.68 4 1.87 6 1.89 14 0.632 0.423 0.427- 63 1.49 64 1.49 22 1.65 28 1.74 15 0.566 0.322 0.356- 66 1.48 65 1.49 30 1.73 28 1.78 16 0.561 0.367 0.552- 68 1.49 67 1.50 29 1.72 28 1.76 17 0.286 0.520 0.193- 33 0.98 7 1.65 18 0.312 0.512 0.364- 9 1.64 7 1.65 19 0.198 0.561 0.160- 40 0.97 8 1.67 20 0.138 0.595 0.282- 41 0.97 8 1.67 21 0.594 0.587 0.333- 54 0.97 12 1.65 22 0.625 0.502 0.455- 12 1.64 14 1.65 23 0.634 0.716 0.322- 61 0.97 13 1.68 24 0.686 0.773 0.446- 62 0.97 13 1.67 25 0.396 0.471 0.406- 10 1.72 9 1.75 11 1.75 26 0.350 0.458 0.580- 48 1.02 49 1.02 11 1.73 27 0.454 0.558 0.333- 50 1.02 51 1.04 10 1.78 28 0.586 0.372 0.445- 14 1.74 16 1.76 15 1.78 29 0.597 0.386 0.637- 69 1.02 70 1.02 16 1.72 30 0.600 0.259 0.318- 71 1.02 72 1.02 15 1.73 31 0.209 0.498 0.393- 1 1.10 32 0.228 0.577 0.358- 1 1.10 33 0.261 0.542 0.163- 17 0.98 34 0.267 0.372 0.352- 2 1.10 35 0.304 0.376 0.259- 2 1.10 36 0.246 0.379 0.241- 2 1.10 37 0.116 0.461 0.186- 3 1.10 38 0.127 0.437 0.298- 3 1.10 39 0.164 0.415 0.212- 3 1.10 40 0.179 0.584 0.116- 19 0.97 41 0.110 0.582 0.307- 20 0.97 42 0.380 0.558 0.278- 9 1.48 43 0.365 0.596 0.430- 9 1.50 44 0.478 0.433 0.411- 10 1.50 45 0.452 0.439 0.261- 10 1.50 46 0.348 0.369 0.456- 11 1.49 47 0.419 0.387 0.532- 11 1.50 48 0.319 0.475 0.568- 26 1.02 49 0.366 0.489 0.623- 26 1.02 50 0.487 0.565 0.319- 27 1.02 51 0.445 0.584 0.391- 27 1.04 52 0.640 0.643 0.550- 4 1.10 53 0.684 0.628 0.470- 4 1.10 54 0.607 0.625 0.302- 21 0.97 55 0.560 0.586 0.581- 5 1.08 56 0.547 0.534 0.487- 5 1.08 57 0.535 0.623 0.483- 5 1.13 58 0.589 0.827 0.448- 6 1.10 59 0.592 0.783 0.551- 6 1.10 60 0.558 0.753 0.463- 6 1.10 61 0.641 0.753 0.283- 23 0.97 62 0.686 0.805 0.494- 24 0.97 63 0.642 0.418 0.330- 14 1.49 64 0.671 0.402 0.482- 14 1.49 65 0.524 0.290 0.389- 15 1.49 66 0.558 0.365 0.277- 15 1.48 67 0.524 0.417 0.562- 16 1.50 68 0.544 0.298 0.563- 16 1.49 69 0.602 0.435 0.654- 29 1.02 70 0.624 0.357 0.652- 29 1.02 71 0.625 0.270 0.274- 30 1.02 72 0.610 0.221 0.359- 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) 0.220006650 0.526131440 0.333942180 0.272276290 0.395541140 0.286130180 0.142148050 0.454815540 0.235651230 0.648519690 0.641956090 0.478503620 0.558072530 0.582614410 0.508897860 0.590409620 0.776425020 0.477884010 0.273682440 0.488875870 0.292261360 0.173511630 0.534604780 0.253407690 0.363856420 0.537711800 0.367405620 0.447007420 0.470404980 0.351320310 0.378909390 0.419650730 0.493207830 0.608271490 0.578678840 0.439257870 0.639503810 0.727798240 0.432644240 0.631775470 0.422599250 0.426860830 0.565818810 0.321868680 0.355863830 0.561134180 0.367245400 0.551618720 0.286434470 0.520177030 0.193382380 0.312101050 0.511576920 0.364427870 0.197943350 0.561452840 0.159693770 0.138035170 0.595066460 0.281721290 0.594323010 0.586969580 0.333363930 0.625298930 0.501725260 0.454957410 0.633613430 0.716212220 0.322491440 0.686015190 0.772563440 0.446482610 0.396461860 0.471475180 0.406095010 0.350467030 0.458188940 0.579548890 0.454134790 0.557628110 0.333410190 0.585627560 0.371794780 0.445388650 0.596842900 0.386332210 0.637426660 0.600354070 0.258834120 0.317807330 0.208748910 0.497509040 0.392630750 0.228496920 0.576746740 0.358086540 0.261356660 0.542159130 0.163214740 0.267039610 0.372313650 0.351835020 0.304014980 0.376454610 0.259421000 0.245556980 0.378625310 0.241239350 0.115654650 0.461101980 0.185694790 0.126582360 0.437442810 0.297977860 0.164400110 0.414741430 0.212347020 0.179194590 0.583782750 0.116021550 0.109667420 0.582045590 0.307481440 0.379851740 0.557560450 0.277725550 0.365159030 0.596373280 0.429809450 0.478487840 0.433421060 0.411462840 0.452280340 0.439285890 0.260790660 0.347504960 0.369111160 0.455661840 0.419334310 0.386786190 0.532162400 0.319153410 0.475479200 0.568231360 0.366348330 0.489335380 0.622728770 0.487224900 0.564875280 0.319414120 0.445480250 0.583721140 0.390825060 0.640177540 0.642697890 0.550216510 0.683778260 0.628392910 0.469566650 0.607456750 0.624646190 0.301738790 0.559629410 0.585509190 0.580644780 0.546848940 0.533771730 0.487335410 0.535265110 0.622959700 0.482820960 0.589386040 0.827003920 0.448418340 0.592154390 0.782614560 0.550845160 0.558031300 0.752842660 0.462767800 0.640992710 0.753089050 0.283225400 0.685829740 0.805162620 0.494128700 0.642248480 0.417788280 0.329880220 0.670766050 0.401611450 0.482027890 0.524159950 0.289858070 0.389451150 0.557699630 0.365015860 0.277014580 0.524136330 0.417062900 0.561578170 0.543697190 0.298019710 0.563269670 0.602383850 0.435026170 0.654099060 0.623927430 0.357451990 0.652388220 0.625096740 0.270171720 0.274044490 0.609916990 0.220815040 0.358529150 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) 0.22000665 0.52613144 0.33394218 0.27227629 0.39554114 0.28613018 0.14214805 0.45481554 0.23565123 0.64851969 0.64195609 0.47850362 0.55807253 0.58261441 0.50889786 0.59040962 0.77642502 0.47788401 0.27368244 0.48887587 0.29226136 0.17351163 0.53460478 0.25340769 0.36385642 0.53771180 0.36740562 0.44700742 0.47040498 0.35132031 0.37890939 0.41965073 0.49320783 0.60827149 0.57867884 0.43925787 0.63950381 0.72779824 0.43264424 0.63177547 0.42259925 0.42686083 0.56581881 0.32186868 0.35586383 0.56113418 0.36724540 0.55161872 0.28643447 0.52017703 0.19338238 0.31210105 0.51157692 0.36442787 0.19794335 0.56145284 0.15969377 0.13803517 0.59506646 0.28172129 0.59432301 0.58696958 0.33336393 0.62529893 0.50172526 0.45495741 0.63361343 0.71621222 0.32249144 0.68601519 0.77256344 0.44648261 0.39646186 0.47147518 0.40609501 0.35046703 0.45818894 0.57954889 0.45413479 0.55762811 0.33341019 0.58562756 0.37179478 0.44538865 0.59684290 0.38633221 0.63742666 0.60035407 0.25883412 0.31780733 0.20874891 0.49750904 0.39263075 0.22849692 0.57674674 0.35808654 0.26135666 0.54215913 0.16321474 0.26703961 0.37231365 0.35183502 0.30401498 0.37645461 0.25942100 0.24555698 0.37862531 0.24123935 0.11565465 0.46110198 0.18569479 0.12658236 0.43744281 0.29797786 0.16440011 0.41474143 0.21234702 0.17919459 0.58378275 0.11602155 0.10966742 0.58204559 0.30748144 0.37985174 0.55756045 0.27772555 0.36515903 0.59637328 0.42980945 0.47848784 0.43342106 0.41146284 0.45228034 0.43928589 0.26079066 0.34750496 0.36911116 0.45566184 0.41933431 0.38678619 0.53216240 0.31915341 0.47547920 0.56823136 0.36634833 0.48933538 0.62272877 0.48722490 0.56487528 0.31941412 0.44548025 0.58372114 0.39082506 0.64017754 0.64269789 0.55021651 0.68377826 0.62839291 0.46956665 0.60745675 0.62464619 0.30173879 0.55962941 0.58550919 0.58064478 0.54684894 0.53377173 0.48733541 0.53526511 0.62295970 0.48282096 0.58938604 0.82700392 0.44841834 0.59215439 0.78261456 0.55084516 0.55803130 0.75284266 0.46276780 0.64099271 0.75308905 0.28322540 0.68582974 0.80516262 0.49412870 0.64224848 0.41778828 0.32988022 0.67076605 0.40161145 0.48202789 0.52415995 0.28985807 0.38945115 0.55769963 0.36501586 0.27701458 0.52413633 0.41706290 0.56157817 0.54369719 0.29801971 0.56326967 0.60238385 0.43502617 0.65409906 0.62392743 0.35745199 0.65238822 0.62509674 0.27017172 0.27404449 0.60991699 0.22081504 0.35852915 position of ions in cartesian coordinates (Angst): 6.60019950 10.52262880 5.00913270 8.16828870 7.91082280 4.29195270 4.26444150 9.09631080 3.53476845 19.45559070 12.83912180 7.17755430 16.74217590 11.65228820 7.63346790 17.71228860 15.52850040 7.16826015 8.21047320 9.77751740 4.38392040 5.20534890 10.69209560 3.80111535 10.91569260 10.75423600 5.51108430 13.41022260 9.40809960 5.26980465 11.36728170 8.39301460 7.39811745 18.24814470 11.57357680 6.58886805 19.18511430 14.55596480 6.48966360 18.95326410 8.45198500 6.40291245 16.97456430 6.43737360 5.33795745 16.83402540 7.34490800 8.27428080 8.59303410 10.40354060 2.90073570 9.36303150 10.23153840 5.46641805 5.93830050 11.22905680 2.39540655 4.14105510 11.90132920 4.22581935 17.82969030 11.73939160 5.00045895 18.75896790 10.03450520 6.82436115 19.00840290 14.32424440 4.83737160 20.58045570 15.45126880 6.69723915 11.89385580 9.42950360 6.09142515 10.51401090 9.16377880 8.69323335 13.62404370 11.15256220 5.00115285 17.56882680 7.43589560 6.68082975 17.90528700 7.72664420 9.56139990 18.01062210 5.17668240 4.76710995 6.26246730 9.95018080 5.88946125 6.85490760 11.53493480 5.37129810 7.84069980 10.84318260 2.44822110 8.01118830 7.44627300 5.27752530 9.12044940 7.52909220 3.89131500 7.36670940 7.57250620 3.61859025 3.46963950 9.22203960 2.78542185 3.79747080 8.74885620 4.46966790 4.93200330 8.29482860 3.18520530 5.37583770 11.67565500 1.74032325 3.29002260 11.64091180 4.61222160 11.39555220 11.15120900 4.16588325 10.95477090 11.92746560 6.44714175 14.35463520 8.66842120 6.17194260 13.56841020 8.78571780 3.91185990 10.42514880 7.38222320 6.83492760 12.58002930 7.73572380 7.98243600 9.57460230 9.50958400 8.52347040 10.99044990 9.78670760 9.34093155 14.61674700 11.29750560 4.79121180 13.36440750 11.67442280 5.86237590 19.20532620 12.85395780 8.25324765 20.51334780 12.56785820 7.04349975 18.22370250 12.49292380 4.52608185 16.78888230 11.71018380 8.70967170 16.40546820 10.67543460 7.31003115 16.05795330 12.45919400 7.24231440 17.68158120 16.54007840 6.72627510 17.76463170 15.65229120 8.26267740 16.74093900 15.05685320 6.94151700 19.22978130 15.06178100 4.24838100 20.57489220 16.10325240 7.41193050 19.26745440 8.35576560 4.94820330 20.12298150 8.03222900 7.23041835 15.72479850 5.79716140 5.84176725 16.73098890 7.30031720 4.15521870 15.72408990 8.34125800 8.42367255 16.31091570 5.96039420 8.44904505 18.07151550 8.70052340 9.81148590 18.71782290 7.14903980 9.78582330 18.75290220 5.40343440 4.11066735 18.29750970 4.41630080 5.37793725 -------------------------------------------------------------------------------------------------------- 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 563003. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7971. 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 2384 Maximum index for augmentation-charges 1424 (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) : 0.1448031E+04 (-0.4424581E+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 = 15029.97625958 -Hartree energ DENC = -20545.78097544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.25172759 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03102321 eigenvalues EBANDS = -1106.29665374 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.03133338 eV energy without entropy = 1448.00031017 energy(sigma->0) = 1448.02099231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1215971E+04 (-0.1139919E+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 = 15029.97625958 -Hartree energ DENC = -20545.78097544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.25172759 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03295720 eigenvalues EBANDS = -2322.26945195 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 232.06046916 eV energy without entropy = 232.02751196 energy(sigma->0) = 232.04948342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.5985963E+03 (-0.5948074E+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 = 15029.97625958 -Hartree energ DENC = -20545.78097544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.25172759 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03948657 eigenvalues EBANDS = -2920.87223560 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.53578512 eV energy without entropy = -366.57527170 energy(sigma->0) = -366.54894731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6606061E+02 (-0.6581959E+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 = 15029.97625958 -Hartree energ DENC = -20545.78097544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.25172759 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01835131 eigenvalues EBANDS = -2986.91171022 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.59639500 eV energy without entropy = -432.61474631 energy(sigma->0) = -432.60251210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1432345E+01 (-0.1429769E+01) number of electron 183.9999981 magnetization augmentation part 8.2811828 magnetization Broyden mixing: rms(total) = 0.42695E+01 rms(broyden)= 0.42670E+01 rms(prec ) = 0.44296E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15029.97625958 -Hartree energ DENC = -20545.78097544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.25172759 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01837350 eigenvalues EBANDS = -2988.34407773 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.02874032 eV energy without entropy = -434.04711382 energy(sigma->0) = -434.03486482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4590885E+02 (-0.1499830E+02) number of electron 183.9999985 magnetization augmentation part 6.3705624 magnetization Broyden mixing: rms(total) = 0.20864E+01 rms(broyden)= 0.20856E+01 rms(prec ) = 0.21245E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1472 1.1472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15029.97625958 -Hartree energ DENC = -20974.68817797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.51331310 PAW double counting = 10139.05862206 -9993.57064500 entropy T*S EENTRO = 0.04735426 eigenvalues EBANDS = -2533.69832309 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.11989146 eV energy without entropy = -388.16724572 energy(sigma->0) = -388.13567621 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3436930E+01 (-0.1320840E+01) number of electron 183.9999987 magnetization augmentation part 6.0883729 magnetization Broyden mixing: rms(total) = 0.10419E+01 rms(broyden)= 0.10417E+01 rms(prec ) = 0.10673E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2835 1.2835 1.2835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15029.97625958 -Hartree energ DENC = -21116.42571726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.59685626 PAW double counting = 15041.77410019 -14896.99001470 entropy T*S EENTRO = 0.02972283 eigenvalues EBANDS = -2395.88587396 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.68296145 eV energy without entropy = -384.71268429 energy(sigma->0) = -384.69286906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1460936E+01 (-0.2443337E+00) number of electron 183.9999987 magnetization augmentation part 6.1773258 magnetization Broyden mixing: rms(total) = 0.44218E+00 rms(broyden)= 0.44210E+00 rms(prec ) = 0.46220E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4534 2.2275 1.0663 1.0663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15029.97625958 -Hartree energ DENC = -21191.01652360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.60747774 PAW double counting = 17283.10196126 -17138.53599384 entropy T*S EENTRO = 0.04312318 eigenvalues EBANDS = -2323.64003517 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22202524 eV energy without entropy = -383.26514842 energy(sigma->0) = -383.23639964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.5377928E+00 (-0.1780765E+00) number of electron 183.9999987 magnetization augmentation part 6.1613865 magnetization Broyden mixing: rms(total) = 0.13932E+00 rms(broyden)= 0.13914E+00 rms(prec ) = 0.15765E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3028 2.3074 1.0477 1.0477 0.8082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15029.97625958 -Hartree energ DENC = -21272.13196345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.59035219 PAW double counting = 18919.59581063 -18775.31677047 entropy T*S EENTRO = 0.03467557 eigenvalues EBANDS = -2245.67430211 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.68423247 eV energy without entropy = -382.71890804 energy(sigma->0) = -382.69579099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.7645479E-01 (-0.3416129E-01) number of electron 183.9999987 magnetization augmentation part 6.1422245 magnetization Broyden mixing: rms(total) = 0.11076E+00 rms(broyden)= 0.11062E+00 rms(prec ) = 0.12773E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1727 2.2757 1.1806 0.8432 0.8432 0.7209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15029.97625958 -Hartree energ DENC = -21292.03751645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.22262591 PAW double counting = 19066.34622442 -18922.05972362 entropy T*S EENTRO = 0.03665099 eigenvalues EBANDS = -2226.33400410 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.60777767 eV energy without entropy = -382.64442867 energy(sigma->0) = -382.61999467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2273190E-01 (-0.2543095E-01) number of electron 183.9999987 magnetization augmentation part 6.1454349 magnetization Broyden mixing: rms(total) = 0.73881E-01 rms(broyden)= 0.73732E-01 rms(prec ) = 0.90282E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1552 2.2668 1.3222 1.0172 1.0172 0.8795 0.4281 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15029.97625958 -Hartree energ DENC = -21300.48328224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.34434631 PAW double counting = 19052.44118708 -18908.11802919 entropy T*S EENTRO = 0.04728593 eigenvalues EBANDS = -2218.03451885 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.58504578 eV energy without entropy = -382.63233171 energy(sigma->0) = -382.60080775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2960976E-01 (-0.3048485E-02) number of electron 183.9999987 magnetization augmentation part 6.1437600 magnetization Broyden mixing: rms(total) = 0.55483E-01 rms(broyden)= 0.55457E-01 rms(prec ) = 0.70712E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2037 2.1058 2.1058 1.1263 1.1263 0.8339 0.5639 0.5639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15029.97625958 -Hartree energ DENC = -21314.33009783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.60543967 PAW double counting = 19062.63132272 -18918.26879960 entropy T*S EENTRO = 0.05360677 eigenvalues EBANDS = -2204.46487293 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.55543602 eV energy without entropy = -382.60904279 energy(sigma->0) = -382.57330494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1679503E-01 (-0.1508376E-02) number of electron 183.9999987 magnetization augmentation part 6.1374976 magnetization Broyden mixing: rms(total) = 0.72308E-01 rms(broyden)= 0.72145E-01 rms(prec ) = 0.82999E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1737 2.2440 2.2440 1.0554 1.0554 0.9555 0.9555 0.4399 0.4399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15029.97625958 -Hartree energ DENC = -21333.30899872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.89806368 PAW double counting = 19031.65638241 -18887.24039163 entropy T*S EENTRO = 0.04872011 eigenvalues EBANDS = -2185.81038201 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.53864098 eV energy without entropy = -382.58736109 energy(sigma->0) = -382.55488102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.6729528E-02 (-0.7282584E-02) number of electron 183.9999987 magnetization augmentation part 6.1367466 magnetization Broyden mixing: rms(total) = 0.41600E-01 rms(broyden)= 0.41385E-01 rms(prec ) = 0.51246E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1241 2.3364 2.3364 1.0696 1.0696 0.9984 0.9984 0.4434 0.4434 0.4214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15029.97625958 -Hartree energ DENC = -21341.61651025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03696312 PAW double counting = 19029.94516702 -18885.51776779 entropy T*S EENTRO = 0.05379765 eigenvalues EBANDS = -2177.65152640 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.53191146 eV energy without entropy = -382.58570911 energy(sigma->0) = -382.54984401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2013709E-02 (-0.1782263E-02) number of electron 183.9999987 magnetization augmentation part 6.1352174 magnetization Broyden mixing: rms(total) = 0.31346E-01 rms(broyden)= 0.31273E-01 rms(prec ) = 0.40029E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1597 2.6068 2.6068 1.1494 1.1494 1.0099 1.0099 0.6254 0.6254 0.4073 0.4073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15029.97625958 -Hartree energ DENC = -21349.20976425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15002528 PAW double counting = 19025.70665663 -18881.26910328 entropy T*S EENTRO = 0.05122079 eigenvalues EBANDS = -2170.17689809 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.52989775 eV energy without entropy = -382.58111854 energy(sigma->0) = -382.54697134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2391153E-02 (-0.1551263E-02) number of electron 183.9999987 magnetization augmentation part 6.1367968 magnetization Broyden mixing: rms(total) = 0.26316E-01 rms(broyden)= 0.26199E-01 rms(prec ) = 0.32445E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1813 3.1964 2.5400 1.1367 1.1367 1.0570 1.0570 0.9667 0.5458 0.5458 0.4059 0.4059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15029.97625958 -Hartree energ DENC = -21360.60403263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28880792 PAW double counting = 19013.15018144 -18868.69368450 entropy T*S EENTRO = 0.05390339 eigenvalues EBANDS = -2158.94542970 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.53228890 eV energy without entropy = -382.58619229 energy(sigma->0) = -382.55025670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5321509E-02 (-0.4148282E-03) number of electron 183.9999987 magnetization augmentation part 6.1348321 magnetization Broyden mixing: rms(total) = 0.27282E-01 rms(broyden)= 0.27210E-01 rms(prec ) = 0.31820E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2086 3.5897 2.5185 1.3055 1.3055 1.0959 1.0959 1.0100 0.6741 0.5293 0.5293 0.4249 0.4249 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15029.97625958 -Hartree energ DENC = -21368.36718621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35731003 PAW double counting = 18994.40841951 -18849.94119107 entropy T*S EENTRO = 0.04975875 eigenvalues EBANDS = -2151.26268659 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.53761041 eV energy without entropy = -382.58736915 energy(sigma->0) = -382.55419666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.9401981E-02 (-0.4597802E-03) number of electron 183.9999987 magnetization augmentation part 6.1347989 magnetization Broyden mixing: rms(total) = 0.10077E-01 rms(broyden)= 0.10005E-01 rms(prec ) = 0.13168E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3045 4.5666 2.4657 2.0645 1.0902 1.0902 1.0733 1.0733 0.8160 0.8160 0.5285 0.5285 0.4227 0.4227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15029.97625958 -Hartree energ DENC = -21376.30273486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41382227 PAW double counting = 18984.18065532 -18839.70979898 entropy T*S EENTRO = 0.05089450 eigenvalues EBANDS = -2143.39781583 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.54701239 eV energy without entropy = -382.59790689 energy(sigma->0) = -382.56397722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9428743E-02 (-0.2600515E-03) number of electron 183.9999987 magnetization augmentation part 6.1349661 magnetization Broyden mixing: rms(total) = 0.10708E-01 rms(broyden)= 0.10674E-01 rms(prec ) = 0.12243E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3354 4.9185 2.3869 2.2917 1.1822 1.1822 1.1470 1.1470 0.9679 0.7819 0.7819 0.5334 0.5334 0.4205 0.4205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15029.97625958 -Hartree energ DENC = -21382.85281804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45408291 PAW double counting = 18980.63033282 -18836.15863967 entropy T*S EENTRO = 0.05221579 eigenvalues EBANDS = -2136.89958011 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.55644113 eV energy without entropy = -382.60865692 energy(sigma->0) = -382.57384640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7854980E-02 (-0.1046083E-03) number of electron 183.9999987 magnetization augmentation part 6.1343719 magnetization Broyden mixing: rms(total) = 0.68147E-02 rms(broyden)= 0.68088E-02 rms(prec ) = 0.77916E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3912 5.5378 2.5356 2.5356 1.4353 1.4353 1.0892 1.0516 1.0516 0.7979 0.7979 0.7009 0.5290 0.5290 0.4207 0.4207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15029.97625958 -Hartree energ DENC = -21384.99246269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45412431 PAW double counting = 18983.32284616 -18838.85174988 entropy T*S EENTRO = 0.05146830 eigenvalues EBANDS = -2134.76648748 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.56429611 eV energy without entropy = -382.61576441 energy(sigma->0) = -382.58145221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5584844E-02 (-0.2704742E-04) number of electron 183.9999987 magnetization augmentation part 6.1340865 magnetization Broyden mixing: rms(total) = 0.49810E-02 rms(broyden)= 0.49788E-02 rms(prec ) = 0.56658E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4596 6.4576 2.9701 2.3656 1.4522 1.4086 1.4086 1.0120 1.0120 0.8561 0.8561 0.8253 0.8253 0.5315 0.5315 0.4207 0.4207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15029.97625958 -Hartree energ DENC = -21386.55787858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45239443 PAW double counting = 18987.24986484 -18842.77849576 entropy T*S EENTRO = 0.05142987 eigenvalues EBANDS = -2133.20516093 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.56988096 eV energy without entropy = -382.62131083 energy(sigma->0) = -382.58702425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.3948508E-02 (-0.2262466E-04) number of electron 183.9999987 magnetization augmentation part 6.1343813 magnetization Broyden mixing: rms(total) = 0.30489E-02 rms(broyden)= 0.30369E-02 rms(prec ) = 0.35343E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5022 6.9653 3.3327 2.3611 1.9748 1.2432 1.2432 1.1648 1.1648 0.9175 0.9175 0.8103 0.8103 0.7288 0.5309 0.5309 0.4207 0.4207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15029.97625958 -Hartree energ DENC = -21387.42806165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44503195 PAW double counting = 18988.19468498 -18843.72184664 entropy T*S EENTRO = 0.05129919 eigenvalues EBANDS = -2132.33290248 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.57382946 eV energy without entropy = -382.62512866 energy(sigma->0) = -382.59092919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2967268E-02 (-0.1494761E-04) number of electron 183.9999987 magnetization augmentation part 6.1344521 magnetization Broyden mixing: rms(total) = 0.19759E-02 rms(broyden)= 0.19694E-02 rms(prec ) = 0.22553E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5403 7.3190 3.4623 2.2622 2.2622 1.4647 1.4647 1.1773 1.1773 1.0033 1.0033 0.8029 0.8029 0.8307 0.7900 0.5309 0.5309 0.4207 0.4207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15029.97625958 -Hartree energ DENC = -21387.80228054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44066386 PAW double counting = 18991.13127852 -18846.65847082 entropy T*S EENTRO = 0.05156467 eigenvalues EBANDS = -2131.95751760 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.57679673 eV energy without entropy = -382.62836140 energy(sigma->0) = -382.59398495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1503061E-02 (-0.5184834E-05) number of electron 183.9999987 magnetization augmentation part 6.1344034 magnetization Broyden mixing: rms(total) = 0.16286E-02 rms(broyden)= 0.16284E-02 rms(prec ) = 0.18487E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6017 7.7586 4.1507 2.3230 2.3230 1.9733 1.1443 1.1443 1.2177 1.2177 0.9470 0.9470 0.9747 0.8180 0.8180 0.7718 0.5308 0.5308 0.4207 0.4207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15029.97625958 -Hartree energ DENC = -21387.97173903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43843188 PAW double counting = 18991.12407880 -18846.65108079 entropy T*S EENTRO = 0.05155345 eigenvalues EBANDS = -2131.78750927 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.57829979 eV energy without entropy = -382.62985324 energy(sigma->0) = -382.59548427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1207401E-02 (-0.5858283E-05) number of electron 183.9999987 magnetization augmentation part 6.1343588 magnetization Broyden mixing: rms(total) = 0.99948E-03 rms(broyden)= 0.99683E-03 rms(prec ) = 0.11450E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6182 8.0066 4.5197 2.5103 2.5103 1.5882 1.5882 1.0902 1.0902 1.0764 1.0764 1.1117 0.9562 0.9562 0.8116 0.8116 0.7560 0.5309 0.5309 0.4207 0.4207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15029.97625958 -Hartree energ DENC = -21388.08255636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43708142 PAW double counting = 18992.01897873 -18847.54627294 entropy T*S EENTRO = 0.05158306 eigenvalues EBANDS = -2131.67628627 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.57950719 eV energy without entropy = -382.63109026 energy(sigma->0) = -382.59670155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3726973E-03 (-0.1630575E-05) number of electron 183.9999987 magnetization augmentation part 6.1343276 magnetization Broyden mixing: rms(total) = 0.69268E-03 rms(broyden)= 0.69034E-03 rms(prec ) = 0.76183E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6373 8.1550 4.7134 2.6053 2.6053 1.8405 1.8405 1.1593 1.1593 1.1973 1.1973 1.0830 0.9262 0.9262 0.5309 0.5309 0.4207 0.4207 0.7987 0.7987 0.7371 0.7371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15029.97625958 -Hartree energ DENC = -21388.11655551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43644571 PAW double counting = 18991.68079717 -18847.20795959 entropy T*S EENTRO = 0.05149213 eigenvalues EBANDS = -2131.64206498 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.57987989 eV energy without entropy = -382.63137202 energy(sigma->0) = -382.59704393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2112192E-03 (-0.6712934E-06) number of electron 183.9999987 magnetization augmentation part 6.1343565 magnetization Broyden mixing: rms(total) = 0.58484E-03 rms(broyden)= 0.58455E-03 rms(prec ) = 0.63993E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6552 8.2888 5.1071 2.6450 2.6450 2.0445 2.0445 1.2302 1.0404 1.0404 1.1284 1.1284 1.0574 1.0574 0.8115 0.8115 0.8337 0.8337 0.7623 0.5309 0.5309 0.4207 0.4207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15029.97625958 -Hartree energ DENC = -21388.13329953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43603656 PAW double counting = 18991.20146098 -18846.72854624 entropy T*S EENTRO = 0.05147366 eigenvalues EBANDS = -2131.62518172 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.58009111 eV energy without entropy = -382.63156477 energy(sigma->0) = -382.59724900 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1209948E-03 (-0.3502920E-06) number of electron 183.9999987 magnetization augmentation part 6.1343375 magnetization Broyden mixing: rms(total) = 0.41082E-03 rms(broyden)= 0.41043E-03 rms(prec ) = 0.45572E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6993 8.4748 5.5977 3.2636 2.4448 2.0609 2.0609 1.4358 1.2535 1.2535 1.1447 1.1447 1.1443 0.9457 0.9457 0.5309 0.5309 0.4207 0.4207 0.8160 0.8160 0.8869 0.7451 0.7451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15029.97625958 -Hartree energ DENC = -21388.14926641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43615293 PAW double counting = 18991.10839106 -18846.63557347 entropy T*S EENTRO = 0.05146583 eigenvalues EBANDS = -2131.60934723 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.58021210 eV energy without entropy = -382.63167794 energy(sigma->0) = -382.59736738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.8381511E-04 (-0.5037885E-06) number of electron 183.9999987 magnetization augmentation part 6.1343124 magnetization Broyden mixing: rms(total) = 0.21919E-03 rms(broyden)= 0.21811E-03 rms(prec ) = 0.24060E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6819 8.5191 5.8070 3.2687 2.5081 2.1351 2.1351 1.1606 1.1606 1.2735 1.2735 1.1583 1.1583 0.4207 0.4207 0.5309 0.5309 0.9441 0.9441 0.8040 0.8040 0.9692 0.8894 0.7747 0.7747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15029.97625958 -Hartree energ DENC = -21388.16911345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43646272 PAW double counting = 18991.01704931 -18846.54430454 entropy T*S EENTRO = 0.05151039 eigenvalues EBANDS = -2131.58986553 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.58029592 eV energy without entropy = -382.63180631 energy(sigma->0) = -382.59746605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1539493E-04 (-0.1247852E-06) number of electron 183.9999987 magnetization augmentation part 6.1343087 magnetization Broyden mixing: rms(total) = 0.21994E-03 rms(broyden)= 0.21986E-03 rms(prec ) = 0.24008E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6723 8.5505 5.8886 3.2070 2.4515 2.1968 2.1968 1.2385 1.2385 1.4676 1.2642 1.2642 1.0854 1.0854 0.5309 0.5309 0.4207 0.4207 0.9361 0.9361 0.8090 0.8090 0.8944 0.8944 0.7454 0.7454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15029.97625958 -Hartree energ DENC = -21388.16781238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43622404 PAW double counting = 18990.98983284 -18846.51706750 entropy T*S EENTRO = 0.05149845 eigenvalues EBANDS = -2131.59095193 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.58031131 eV energy without entropy = -382.63180977 energy(sigma->0) = -382.59747747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1433919E-04 (-0.5839556E-07) number of electron 183.9999987 magnetization augmentation part 6.1343174 magnetization Broyden mixing: rms(total) = 0.13031E-03 rms(broyden)= 0.13023E-03 rms(prec ) = 0.14697E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6785 8.5704 5.9711 3.2552 2.4972 2.2876 2.2876 1.7232 1.2201 1.2201 1.1978 1.1978 0.4207 0.4207 0.5309 0.5309 0.9650 0.9650 1.1263 1.1263 1.1304 0.8142 0.8142 0.9437 0.9437 0.7406 0.7406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15029.97625958 -Hartree energ DENC = -21388.17035911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43617862 PAW double counting = 18991.00934874 -18846.53658412 entropy T*S EENTRO = 0.05150361 eigenvalues EBANDS = -2131.58837858 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.58032565 eV energy without entropy = -382.63182927 energy(sigma->0) = -382.59749352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2328836E-04 (-0.5834362E-07) number of electron 183.9999987 magnetization augmentation part 6.1343250 magnetization Broyden mixing: rms(total) = 0.70495E-04 rms(broyden)= 0.70310E-04 rms(prec ) = 0.79826E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7182 8.6968 6.3157 3.6269 2.7210 2.3965 2.2276 2.2276 1.2497 1.2497 1.3129 1.3129 1.3354 0.4207 0.4207 0.5309 0.5309 0.9576 0.9576 1.0393 1.0393 0.8136 0.8136 0.9555 0.8643 0.8643 0.7546 0.7546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15029.97625958 -Hartree energ DENC = -21388.17646243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43617698 PAW double counting = 18990.97066196 -18846.49789865 entropy T*S EENTRO = 0.05150235 eigenvalues EBANDS = -2131.58229434 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.58034894 eV energy without entropy = -382.63185129 energy(sigma->0) = -382.59751639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1148930E-04 (-0.4025572E-07) number of electron 183.9999987 magnetization augmentation part 6.1343260 magnetization Broyden mixing: rms(total) = 0.80237E-04 rms(broyden)= 0.79999E-04 rms(prec ) = 0.87330E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7371 8.7986 6.5501 4.2228 2.7691 2.6047 2.2617 2.2617 1.2831 1.2831 1.2427 1.2427 1.0848 1.0848 1.1557 1.1557 0.4207 0.4207 0.5309 0.5309 0.9480 0.9480 0.9815 0.8098 0.8098 0.8795 0.8795 0.7393 0.7393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15029.97625958 -Hartree energ DENC = -21388.18007773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43617631 PAW double counting = 18990.96314533 -18846.49038977 entropy T*S EENTRO = 0.05149881 eigenvalues EBANDS = -2131.57867857 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.58036043 eV energy without entropy = -382.63185925 energy(sigma->0) = -382.59752670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.4715883E-05 (-0.1915086E-07) number of electron 183.9999987 magnetization augmentation part 6.1343260 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15029.97625958 -Hartree energ DENC = -21388.18255126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43622200 PAW double counting = 18990.97095447 -18846.49820172 entropy T*S EENTRO = 0.05150081 eigenvalues EBANDS = -2131.57625463 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.58036515 eV energy without entropy = -382.63186596 energy(sigma->0) = -382.59753209 -------------------------------------------------------------------------------------------------------- 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 -57.4971 2 -57.3924 3 -57.9262 4 -57.6680 5 -57.4131 6 -58.0510 7 -92.9971 8 -93.4417 9 -92.9939 10 -92.8780 11 -92.8007 12 -93.0722 13 -93.6467 14 -93.1415 15 -92.8894 16 -92.7926 17 -79.3259 18 -79.6768 19 -80.3959 20 -80.1865 21 -79.6656 22 -79.7580 23 -80.4631 24 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0.031 -0.005 -3.099 1.343 -0.071 -0.156 0.030 -0.008 -0.017 0.003 0.095 -0.071 1.591 -0.002 -0.006 0.138 -0.003 0.006 0.196 -0.156 -0.002 1.590 0.006 -0.003 0.132 -0.001 -0.030 0.030 -0.006 0.006 1.613 0.006 -0.001 0.125 0.014 -0.008 0.138 -0.003 0.006 0.012 -0.000 0.001 0.031 -0.017 -0.003 0.132 -0.001 -0.000 0.011 -0.000 -0.005 0.003 0.006 -0.001 0.125 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 4685.19562 4506.50957 5838.25850 610.32794 -517.16018 1173.97258 Hartree 6658.81411 6632.67629 8096.69222 554.31835 -442.87054 1158.96089 E(xc) -723.82717 -724.32542 -724.25484 0.07614 -0.29351 -0.18539 Local -13326.33493-13131.56060-15909.28811 -1165.03094 940.35796 -2338.70361 n-local -65.22410 -61.73593 -62.26617 -1.52890 0.42222 -1.95144 augment 10.72170 10.30027 9.78511 -0.19082 1.39969 0.02888 Kinetic 2744.24555 2743.38775 2726.26154 5.34762 17.37934 8.68565 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.6464798 -11.9853246 -12.0490088 3.3193959 -0.7650095 0.8075689 in kB -0.6491452 -2.1336239 -2.1449610 0.5909179 -0.1361868 0.1437632 external PRESSURE = -1.6425767 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 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0.171E-12 -.199E-12 0.156E-12 -.303E+02 0.538E+02 0.348E+02 0.123E-03 0.518E-03 0.419E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.60020 10.52263 5.00913 0.023582 -0.017558 0.003677 8.16829 7.91082 4.29195 0.024983 0.006770 0.043828 4.26444 9.09631 3.53477 0.004643 -0.001818 0.000390 19.45559 12.83912 7.17755 -0.047349 0.353277 0.026531 16.74218 11.65229 7.63347 -0.774308 1.112600 -1.125263 17.71229 15.52850 7.16826 0.053560 -0.077442 0.001462 8.21047 9.77752 4.38392 -0.184392 -0.064072 -0.117715 5.20535 10.69210 3.80112 -0.036914 -0.001782 0.042439 10.91569 10.75424 5.51108 -0.353110 -0.041631 -0.091863 13.41022 9.40810 5.26980 0.305644 0.499990 0.172881 11.36728 8.39301 7.39812 -0.117360 -0.137086 0.132140 18.24814 11.57358 6.58887 0.151197 -0.085095 0.044097 19.18511 14.55596 6.48966 0.075473 0.124158 -0.026717 18.95326 8.45198 6.40291 0.121716 0.166414 0.203331 16.97456 6.43737 5.33796 0.113376 0.116926 0.317542 16.83403 7.34491 8.27428 -0.086877 0.171496 0.080624 8.59303 10.40354 2.90074 -0.072937 0.042632 -0.011603 9.36303 10.23154 5.46642 -0.208770 0.008846 0.162045 5.93830 11.22906 2.39541 -0.055842 0.052692 -0.110443 4.14106 11.90133 4.22582 -0.129020 0.021387 0.022285 17.82969 11.73939 5.00046 -0.122527 -0.184530 -0.074788 18.75897 10.03451 6.82436 0.302273 -0.412112 -0.091314 19.00840 14.32424 4.83737 0.088920 -0.042694 0.086348 20.58046 15.45127 6.69724 -0.112572 0.001381 -0.119092 11.89386 9.42950 6.09143 -0.207399 0.006111 -0.139150 10.51401 9.16378 8.69323 0.136770 -0.017060 -0.159330 13.62404 11.15256 5.00115 0.810426 -0.789093 0.705119 17.56883 7.43590 6.68083 -0.058905 -0.087851 -0.320849 17.90529 7.72664 9.56140 0.261639 -0.048338 0.176048 18.01062 5.17668 4.76711 -0.030760 0.075187 0.017823 6.26247 9.95018 5.88946 -0.025336 0.001241 0.008173 6.85491 11.53493 5.37130 -0.024725 -0.010335 -0.015686 7.84070 10.84318 2.44822 0.059973 -0.050188 0.045168 8.01119 7.44627 5.27753 -0.004634 0.023037 -0.010253 9.12045 7.52909 3.89132 -0.016164 0.017728 -0.000036 7.36671 7.57251 3.61859 -0.009804 -0.023958 -0.015682 3.46964 9.22204 2.78542 -0.034841 -0.013257 -0.031615 3.79747 8.74886 4.46967 -0.008931 -0.001404 0.005812 4.93200 8.29483 3.18521 0.006621 -0.000095 -0.010360 5.37584 11.67565 1.74032 0.052016 -0.037834 0.060061 3.29002 11.64091 4.61222 0.050816 0.017573 -0.024688 11.39555 11.15121 4.16588 -0.331926 -0.016037 -0.055165 10.95477 11.92747 6.44714 0.048176 -0.095930 -0.031547 14.35464 8.66842 6.17194 0.120175 0.106017 -0.056661 13.56841 8.78572 3.91186 -0.260062 -0.007520 0.089855 10.42515 7.38222 6.83493 -0.010460 -0.033464 0.087517 12.58003 7.73572 7.98244 -0.072991 0.084166 -0.098316 9.57460 9.50958 8.52347 -0.147770 -0.006624 -0.051870 10.99045 9.78671 9.34093 0.109011 -0.025315 0.006097 14.61675 11.29751 4.79121 0.037405 0.637520 -0.100252 13.36441 11.67442 5.86238 0.560743 -0.148552 -0.487404 19.20533 12.85396 8.25325 0.368709 0.113213 0.069039 20.51335 12.56786 7.04350 -0.000894 0.039239 0.011871 18.22370 12.49292 4.52608 0.042396 0.220223 0.025553 16.78888 11.71018 8.70967 0.237907 -0.068439 0.510266 16.40547 10.67543 7.31003 -1.098291 -0.513212 0.224943 16.05795 12.45919 7.24231 0.280757 -0.721571 0.372375 17.68158 16.54008 6.72628 0.072278 -0.088267 -0.001165 17.76463 15.65229 8.26268 0.028358 -0.027353 -0.026353 16.74094 15.05685 6.94152 0.146167 -0.059626 -0.006914 19.22978 15.06178 4.24838 -0.000988 0.053145 0.006068 20.57489 16.10325 7.41193 0.033234 0.112705 0.053951 19.26745 8.35577 4.94820 0.029491 -0.051760 -0.062182 20.12298 8.03223 7.23042 -0.013151 -0.127323 -0.082993 15.72480 5.79716 5.84177 0.014784 0.030208 -0.003373 16.73099 7.30032 4.15522 -0.022203 0.050372 -0.067479 15.72409 8.34126 8.42367 0.058790 -0.086330 -0.076958 16.31092 5.96039 8.44905 0.023149 -0.035736 -0.018349 18.07152 8.70052 9.81149 -0.017932 -0.123558 -0.018387 18.71782 7.14904 9.78582 -0.171157 0.137762 -0.069224 18.75290 5.40343 4.11067 0.031083 0.013867 -0.039498 18.29751 4.41630 5.37794 -0.014939 -0.036036 0.035179 ----------------------------------------------------------------------------------- total drift: -0.025447 -0.010692 -0.001842 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.5803651477 eV energy without entropy= -382.6318659601 energy(sigma->0) = -382.59753209 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.496 0.013 2.182 2 0.672 1.504 0.017 2.193 3 0.672 1.505 0.017 2.194 4 0.673 1.502 0.013 2.188 5 0.674 1.525 0.018 2.216 6 0.670 1.495 0.017 2.182 7 0.668 0.965 0.337 1.970 8 0.673 0.963 0.321 1.957 9 0.682 0.971 0.275 1.928 10 0.684 0.977 0.228 1.889 11 0.678 0.978 0.234 1.889 12 0.670 0.987 0.356 2.013 13 0.671 0.948 0.311 1.930 14 0.672 0.961 0.272 1.905 15 0.679 0.974 0.230 1.883 16 0.679 0.981 0.238 1.898 17 1.244 2.948 0.010 4.202 18 1.237 2.978 0.005 4.221 19 1.242 2.952 0.010 4.204 20 1.245 2.944 0.010 4.199 21 1.242 2.957 0.010 4.209 22 1.234 2.982 0.004 4.220 23 1.242 2.952 0.010 4.203 24 1.246 2.943 0.011 4.199 25 0.973 2.208 0.006 3.188 26 0.965 2.231 0.014 3.210 27 0.984 2.180 0.016 3.179 28 0.974 2.187 0.006 3.167 29 0.960 2.239 0.014 3.213 30 0.965 2.233 0.014 3.211 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 0.162 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 0.151 0.001 0.000 0.152 44 0.151 0.001 0.000 0.151 45 0.150 0.001 0.000 0.151 46 0.152 0.001 0.000 0.153 47 0.150 0.001 0.000 0.151 48 0.162 0.004 0.000 0.166 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.157 0.004 0.000 0.161 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 54 0.150 0.006 0.000 0.156 55 0.165 0.002 0.000 0.168 56 0.165 0.002 0.000 0.168 57 0.157 0.002 0.000 0.159 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.160 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.156 0.006 0.000 0.162 63 0.152 0.001 0.000 0.153 64 0.152 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.152 0.001 0.000 0.153 67 0.151 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 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 0.165 72 0.161 0.004 0.000 0.166 -------------------------------------------------- tot 33.13 55.77 3.04 91.95 total amount of memory used by VASP MPI-rank0 563003. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7971. 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): 694.996 User time (sec): 617.469 System time (sec): 77.527 Elapsed time (sec): 697.994 Maximum memory used (kb): 1305740. Average memory used (kb): N/A Minor page faults: 391152 Major page faults: 0 Voluntary context switches: 13064