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 00:07:29 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.257 0.399 0.261- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.655 0.637 0.503- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.559 0.579 0.504- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.605 0.774 0.503- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.259 0.492 0.268- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.351 0.541 0.344- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.440 0.476 0.345- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.616 0.573 0.455- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.646 0.421 0.451- 64 1.49 63 1.50 22 1.64 28 1.73 15 0.581 0.319 0.381- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.576 0.365 0.575- 68 1.49 67 1.49 29 1.73 28 1.75 17 0.272 0.525 0.170- 33 0.98 7 1.65 18 0.299 0.512 0.339- 9 1.65 7 1.65 19 0.183 0.563 0.135- 40 0.97 8 1.68 20 0.123 0.598 0.256- 41 0.97 8 1.67 21 0.613 0.582 0.345- 54 0.98 12 1.65 22 0.635 0.499 0.479- 14 1.64 12 1.65 23 0.648 0.713 0.347- 61 0.97 13 1.68 24 0.700 0.765 0.474- 62 0.97 13 1.67 25 0.385 0.478 0.386- 10 1.74 9 1.75 11 1.76 26 0.336 0.462 0.554- 48 1.02 49 1.02 11 1.73 27 0.462 0.556 0.351- 51 1.02 50 1.02 10 1.73 28 0.601 0.369 0.470- 14 1.73 16 1.75 15 1.76 29 0.611 0.384 0.663- 70 1.02 69 1.02 16 1.73 30 0.616 0.257 0.344- 71 1.02 72 1.02 15 1.72 31 0.193 0.500 0.368- 1 1.10 32 0.213 0.580 0.334- 1 1.10 33 0.246 0.545 0.139- 17 0.98 34 0.252 0.376 0.327- 2 1.10 35 0.289 0.380 0.234- 2 1.10 36 0.230 0.381 0.216- 2 1.10 37 0.100 0.464 0.161- 3 1.10 38 0.111 0.440 0.273- 3 1.10 39 0.149 0.418 0.187- 3 1.10 40 0.164 0.586 0.091- 19 0.97 41 0.095 0.586 0.282- 20 0.97 42 0.367 0.561 0.254- 9 1.49 43 0.349 0.600 0.405- 9 1.49 44 0.464 0.424 0.397- 10 1.50 45 0.442 0.459 0.248- 10 1.49 46 0.333 0.375 0.428- 11 1.49 47 0.404 0.390 0.508- 11 1.49 48 0.304 0.478 0.543- 26 1.02 49 0.352 0.492 0.598- 26 1.02 50 0.485 0.571 0.305- 27 1.02 51 0.467 0.578 0.411- 27 1.02 52 0.651 0.639 0.576- 4 1.10 53 0.689 0.618 0.490- 4 1.10 54 0.626 0.624 0.323- 21 0.98 55 0.559 0.569 0.576- 5 1.10 56 0.537 0.542 0.472- 5 1.10 57 0.544 0.629 0.493- 5 1.10 58 0.604 0.825 0.473- 6 1.10 59 0.607 0.780 0.576- 6 1.10 60 0.573 0.750 0.488- 6 1.10 61 0.656 0.750 0.310- 23 0.97 62 0.701 0.800 0.518- 24 0.97 63 0.657 0.416 0.355- 14 1.50 64 0.685 0.400 0.506- 14 1.49 65 0.539 0.287 0.414- 15 1.49 66 0.573 0.362 0.301- 15 1.49 67 0.539 0.415 0.582- 16 1.49 68 0.559 0.296 0.588- 16 1.49 69 0.618 0.433 0.678- 29 1.02 70 0.638 0.355 0.676- 29 1.02 71 0.641 0.268 0.299- 30 1.02 72 0.626 0.219 0.385- 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) 0.205061790 0.528745700 0.309831650 0.257050970 0.398604970 0.261011710 0.126842990 0.457466150 0.211096380 0.655092890 0.637054240 0.502795430 0.558532440 0.579410870 0.504132560 0.605167680 0.774242690 0.502742350 0.258993630 0.491775560 0.268118780 0.158364180 0.537212130 0.228850710 0.350533110 0.540989530 0.344114730 0.439628860 0.476411670 0.344770870 0.364898350 0.423865500 0.468542960 0.615604670 0.573253230 0.454953590 0.652756990 0.723757680 0.458048930 0.645883170 0.420651220 0.451266260 0.581129350 0.319127630 0.380847280 0.575821920 0.365083330 0.575294070 0.271608020 0.524824830 0.170270460 0.299039850 0.511970110 0.338958190 0.182867370 0.562962760 0.134565290 0.123054200 0.598372830 0.255799530 0.613286210 0.581576250 0.345311960 0.635358690 0.498528380 0.479228600 0.648417460 0.712988380 0.347479060 0.700325210 0.765157460 0.473613010 0.385258380 0.478047780 0.385690030 0.335708550 0.461579020 0.553918040 0.461611210 0.556079370 0.350987470 0.600634980 0.368532540 0.469716660 0.611209710 0.383938490 0.662902560 0.616023720 0.256577600 0.343571090 0.193490900 0.500099120 0.368277730 0.212951730 0.579549900 0.333981080 0.246109520 0.544947780 0.139453680 0.251906130 0.375549550 0.326800190 0.288769080 0.379502090 0.234271690 0.230291410 0.381453460 0.216336550 0.100336380 0.463697940 0.161028920 0.111310610 0.439743350 0.273302040 0.149273360 0.417678290 0.187478200 0.164392370 0.586126950 0.091376510 0.094671810 0.585981430 0.281860140 0.366864380 0.560901230 0.254280900 0.349353960 0.599736170 0.405093390 0.463664150 0.424060220 0.397403890 0.441775460 0.459124460 0.248106190 0.333389450 0.374676720 0.428252810 0.404328020 0.389549820 0.507799550 0.304109420 0.478102180 0.542977630 0.351693280 0.492018770 0.597879860 0.484509110 0.571124030 0.305109770 0.467453620 0.578360740 0.410809380 0.650984790 0.638651540 0.575895760 0.689173660 0.618373140 0.490379010 0.625634400 0.623906090 0.323444720 0.558651810 0.569492220 0.576227280 0.536524270 0.542450720 0.472275690 0.544084430 0.629355100 0.493166520 0.604402410 0.824648450 0.473292100 0.607209540 0.779746510 0.575687430 0.573097670 0.750068440 0.487516210 0.656476890 0.750396530 0.309534900 0.700705520 0.800155090 0.518238640 0.657465650 0.415596260 0.354561760 0.685123970 0.400279490 0.506163980 0.539280470 0.287308650 0.413773210 0.572869370 0.362128660 0.301336000 0.538728420 0.414518580 0.582230480 0.558745580 0.295683180 0.587702080 0.617701090 0.432563090 0.677845960 0.638179780 0.354793500 0.676051780 0.640644740 0.267623090 0.299372890 0.625582660 0.218792490 0.384801420 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) 0.20506179 0.52874570 0.30983165 0.25705097 0.39860497 0.26101171 0.12684299 0.45746615 0.21109638 0.65509289 0.63705424 0.50279543 0.55853244 0.57941087 0.50413256 0.60516768 0.77424269 0.50274235 0.25899363 0.49177556 0.26811878 0.15836418 0.53721213 0.22885071 0.35053311 0.54098953 0.34411473 0.43962886 0.47641167 0.34477087 0.36489835 0.42386550 0.46854296 0.61560467 0.57325323 0.45495359 0.65275699 0.72375768 0.45804893 0.64588317 0.42065122 0.45126626 0.58112935 0.31912763 0.38084728 0.57582192 0.36508333 0.57529407 0.27160802 0.52482483 0.17027046 0.29903985 0.51197011 0.33895819 0.18286737 0.56296276 0.13456529 0.12305420 0.59837283 0.25579953 0.61328621 0.58157625 0.34531196 0.63535869 0.49852838 0.47922860 0.64841746 0.71298838 0.34747906 0.70032521 0.76515746 0.47361301 0.38525838 0.47804778 0.38569003 0.33570855 0.46157902 0.55391804 0.46161121 0.55607937 0.35098747 0.60063498 0.36853254 0.46971666 0.61120971 0.38393849 0.66290256 0.61602372 0.25657760 0.34357109 0.19349090 0.50009912 0.36827773 0.21295173 0.57954990 0.33398108 0.24610952 0.54494778 0.13945368 0.25190613 0.37554955 0.32680019 0.28876908 0.37950209 0.23427169 0.23029141 0.38145346 0.21633655 0.10033638 0.46369794 0.16102892 0.11131061 0.43974335 0.27330204 0.14927336 0.41767829 0.18747820 0.16439237 0.58612695 0.09137651 0.09467181 0.58598143 0.28186014 0.36686438 0.56090123 0.25428090 0.34935396 0.59973617 0.40509339 0.46366415 0.42406022 0.39740389 0.44177546 0.45912446 0.24810619 0.33338945 0.37467672 0.42825281 0.40432802 0.38954982 0.50779955 0.30410942 0.47810218 0.54297763 0.35169328 0.49201877 0.59787986 0.48450911 0.57112403 0.30510977 0.46745362 0.57836074 0.41080938 0.65098479 0.63865154 0.57589576 0.68917366 0.61837314 0.49037901 0.62563440 0.62390609 0.32344472 0.55865181 0.56949222 0.57622728 0.53652427 0.54245072 0.47227569 0.54408443 0.62935510 0.49316652 0.60440241 0.82464845 0.47329210 0.60720954 0.77974651 0.57568743 0.57309767 0.75006844 0.48751621 0.65647689 0.75039653 0.30953490 0.70070552 0.80015509 0.51823864 0.65746565 0.41559626 0.35456176 0.68512397 0.40027949 0.50616398 0.53928047 0.28730865 0.41377321 0.57286937 0.36212866 0.30133600 0.53872842 0.41451858 0.58223048 0.55874558 0.29568318 0.58770208 0.61770109 0.43256309 0.67784596 0.63817978 0.35479350 0.67605178 0.64064474 0.26762309 0.29937289 0.62558266 0.21879249 0.38480142 position of ions in cartesian coordinates (Angst): 6.15185370 10.57491400 4.64747475 7.71152910 7.97209940 3.91517565 3.80528970 9.14932300 3.16644570 19.65278670 12.74108480 7.54193145 16.75597320 11.58821740 7.56198840 18.15503040 15.48485380 7.54113525 7.76980890 9.83551120 4.02178170 4.75092540 10.74424260 3.43276065 10.51599330 10.81979060 5.16172095 13.18886580 9.52823340 5.17156305 10.94695050 8.47731000 7.02814440 18.46814010 11.46506460 6.82430385 19.58270970 14.47515360 6.87073395 19.37649510 8.41302440 6.76899390 17.43388050 6.38255260 5.71270920 17.27465760 7.30166660 8.62941105 8.14824060 10.49649660 2.55405690 8.97119550 10.23940220 5.08437285 5.48602110 11.25925520 2.01847935 3.69162600 11.96745660 3.83699295 18.39858630 11.63152500 5.17967940 19.06076070 9.97056760 7.18842900 19.45252380 14.25976760 5.21218590 21.00975630 15.30314920 7.10419515 11.55775140 9.56095560 5.78535045 10.07125650 9.23158040 8.30877060 13.84833630 11.12158740 5.26481205 18.01904940 7.37065080 7.04574990 18.33629130 7.67876980 9.94353840 18.48071160 5.13155200 5.15356635 5.80472700 10.00198240 5.52416595 6.38855190 11.59099800 5.00971620 7.38328560 10.89895560 2.09180520 7.55718390 7.51099100 4.90200285 8.66307240 7.59004180 3.51407535 6.90874230 7.62906920 3.24504825 3.01009140 9.27395880 2.41543380 3.33931830 8.79486700 4.09953060 4.47820080 8.35356580 2.81217300 4.93177110 11.72253900 1.37064765 2.84015430 11.71962860 4.22790210 11.00593140 11.21802460 3.81421350 10.48061880 11.99472340 6.07640085 13.90992450 8.48120440 5.96105835 13.25326380 9.18248920 3.72159285 10.00168350 7.49353440 6.42379215 12.12984060 7.79099640 7.61699325 9.12328260 9.56204360 8.14466445 10.55079840 9.84037540 8.96819790 14.53527330 11.42248060 4.57664655 14.02360860 11.56721480 6.16214070 19.52954370 12.77303080 8.63843640 20.67520980 12.36746280 7.35568515 18.76903200 12.47812180 4.85167080 16.75955430 11.38984440 8.64340920 16.09572810 10.84901440 7.08413535 16.32253290 12.58710200 7.39749780 18.13207230 16.49296900 7.09938150 18.21628620 15.59493020 8.63531145 17.19293010 15.00136880 7.31274315 19.69430670 15.00793060 4.64302350 21.02116560 16.00310180 7.77357960 19.72396950 8.31192520 5.31842640 20.55371910 8.00558980 7.59245970 16.17841410 5.74617300 6.20659815 17.18608110 7.24257320 4.52004000 16.16185260 8.29037160 8.73345720 16.76236740 5.91366360 8.81553120 18.53103270 8.65126180 10.16768940 19.14539340 7.09587000 10.14077670 19.21934220 5.35246180 4.49059335 18.76747980 4.37584980 5.77202130 -------------------------------------------------------------------------------------------------------- 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 563015. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7983. 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 2390 Maximum index for augmentation-charges 1428 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1448168E+04 (-0.4419397E+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 = 13994.29136137 -Hartree energ DENC = -19512.55954248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78914026 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00991673 eigenvalues EBANDS = -1103.21253066 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.16829740 eV energy without entropy = 1448.15838067 energy(sigma->0) = 1448.16499182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223666E+04 (-0.1146965E+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 = 13994.29136137 -Hartree energ DENC = -19512.55954248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78914026 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05769996 eigenvalues EBANDS = -2326.92643660 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.50217469 eV energy without entropy = 224.44447474 energy(sigma->0) = 224.48294137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5873836E+03 (-0.5842595E+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 = 13994.29136137 -Hartree energ DENC = -19512.55954248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78914026 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03574344 eigenvalues EBANDS = -2914.28805769 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.88140291 eV energy without entropy = -362.91714636 energy(sigma->0) = -362.89331739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7059166E+02 (-0.7035545E+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 = 13994.29136137 -Hartree energ DENC = -19512.55954248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78914026 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03946778 eigenvalues EBANDS = -2984.88343769 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.47305857 eV energy without entropy = -433.51252635 energy(sigma->0) = -433.48621450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1584067E+01 (-0.1581489E+01) number of electron 184.0000037 magnetization augmentation part 8.2866713 magnetization Broyden mixing: rms(total) = 0.42616E+01 rms(broyden)= 0.42591E+01 rms(prec ) = 0.44217E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.29136137 -Hartree energ DENC = -19512.55954248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78914026 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03968797 eigenvalues EBANDS = -2986.46772452 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.05712521 eV energy without entropy = -435.09681318 energy(sigma->0) = -435.07035453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4597491E+02 (-0.1480280E+02) number of electron 184.0000032 magnetization augmentation part 6.3924245 magnetization Broyden mixing: rms(total) = 0.20791E+01 rms(broyden)= 0.20784E+01 rms(prec ) = 0.21175E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1510 1.1510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.29136137 -Hartree energ DENC = -19941.32936284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.10145567 PAW double counting = 10123.11505084 -9977.62427304 entropy T*S EENTRO = 0.05098959 eigenvalues EBANDS = -2531.92913851 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.08221132 eV energy without entropy = -389.13320091 energy(sigma->0) = -389.09920785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3477444E+01 (-0.1309417E+01) number of electron 184.0000032 magnetization augmentation part 6.1012918 magnetization Broyden mixing: rms(total) = 0.10398E+01 rms(broyden)= 0.10396E+01 rms(prec ) = 0.10650E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2899 1.2899 1.2899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.29136137 -Hartree energ DENC = -20084.06659365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.31467663 PAW double counting = 15017.08462336 -14872.31596508 entropy T*S EENTRO = 0.04149229 eigenvalues EBANDS = -2393.19606798 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.60476746 eV energy without entropy = -385.64625975 energy(sigma->0) = -385.61859822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1452322E+01 (-0.1992400E+00) number of electron 184.0000032 magnetization augmentation part 6.1947520 magnetization Broyden mixing: rms(total) = 0.43490E+00 rms(broyden)= 0.43481E+00 rms(prec ) = 0.45524E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4534 2.2238 1.0682 1.0682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.29136137 -Hartree energ DENC = -20157.34406678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.32463725 PAW double counting = 17246.77810644 -17102.22127886 entropy T*S EENTRO = 0.04491154 eigenvalues EBANDS = -2322.26782209 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.15244553 eV energy without entropy = -384.19735707 energy(sigma->0) = -384.16741605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.5482005E+00 (-0.1507360E+00) number of electron 184.0000033 magnetization augmentation part 6.1749869 magnetization Broyden mixing: rms(total) = 0.14285E+00 rms(broyden)= 0.14263E+00 rms(prec ) = 0.16183E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2995 2.3140 1.0600 1.0600 0.7641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.29136137 -Hartree energ DENC = -20237.59134025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.32197210 PAW double counting = 18852.24889866 -18707.98320896 entropy T*S EENTRO = 0.04064508 eigenvalues EBANDS = -2245.17427861 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60424502 eV energy without entropy = -383.64489010 energy(sigma->0) = -383.61779338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7002004E-01 (-0.4956490E-01) number of electron 184.0000031 magnetization augmentation part 6.1577096 magnetization Broyden mixing: rms(total) = 0.10226E+00 rms(broyden)= 0.10207E+00 rms(prec ) = 0.11828E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1688 2.3015 1.1460 0.9126 0.7420 0.7420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.29136137 -Hartree energ DENC = -20257.18853898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.97399673 PAW double counting = 19004.82194535 -18860.55051526 entropy T*S EENTRO = 0.03608163 eigenvalues EBANDS = -2226.16026141 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53422498 eV energy without entropy = -383.57030661 energy(sigma->0) = -383.54625219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2920568E-01 (-0.9443769E-02) number of electron 184.0000032 magnetization augmentation part 6.1553167 magnetization Broyden mixing: rms(total) = 0.77548E-01 rms(broyden)= 0.77455E-01 rms(prec ) = 0.93886E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1171 2.2535 1.3120 0.9341 0.9341 0.6346 0.6346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.29136137 -Hartree energ DENC = -20265.77426638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.12678047 PAW double counting = 19003.11203808 -18858.80664216 entropy T*S EENTRO = 0.04197785 eigenvalues EBANDS = -2217.73797413 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50501930 eV energy without entropy = -383.54699715 energy(sigma->0) = -383.51901191 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1295662E-01 (-0.9085987E-02) number of electron 184.0000032 magnetization augmentation part 6.1583855 magnetization Broyden mixing: rms(total) = 0.65311E-01 rms(broyden)= 0.65179E-01 rms(prec ) = 0.80726E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1291 2.1616 1.7467 1.1053 1.1053 0.8278 0.4785 0.4785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.29136137 -Hartree energ DENC = -20275.92489856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.27679426 PAW double counting = 18982.29374569 -18837.94777299 entropy T*S EENTRO = 0.04609396 eigenvalues EBANDS = -2207.76909201 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49206268 eV energy without entropy = -383.53815664 energy(sigma->0) = -383.50742733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2626346E-01 (-0.2895040E-02) number of electron 184.0000032 magnetization augmentation part 6.1570949 magnetization Broyden mixing: rms(total) = 0.58358E-01 rms(broyden)= 0.58315E-01 rms(prec ) = 0.71386E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1678 2.2539 2.2539 1.1362 1.1362 0.8850 0.6207 0.6207 0.4359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.29136137 -Hartree energ DENC = -20292.52188205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.57675774 PAW double counting = 18980.27318499 -18835.88048220 entropy T*S EENTRO = 0.05238633 eigenvalues EBANDS = -2191.49883100 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46579922 eV energy without entropy = -383.51818555 energy(sigma->0) = -383.48326133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.4122108E-02 (-0.3997662E-02) number of electron 184.0000032 magnetization augmentation part 6.1527386 magnetization Broyden mixing: rms(total) = 0.79738E-01 rms(broyden)= 0.79477E-01 rms(prec ) = 0.90576E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1213 2.3780 2.3780 1.0732 1.0732 0.9098 0.9098 0.4734 0.4734 0.4225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.29136137 -Hartree energ DENC = -20305.27732426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.77325327 PAW double counting = 18961.38625849 -18816.96501954 entropy T*S EENTRO = 0.04910595 eigenvalues EBANDS = -2178.96101799 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46167711 eV energy without entropy = -383.51078306 energy(sigma->0) = -383.47804576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6037889E-02 (-0.2183965E-02) number of electron 184.0000031 magnetization augmentation part 6.1511326 magnetization Broyden mixing: rms(total) = 0.42095E-01 rms(broyden)= 0.41835E-01 rms(prec ) = 0.50747E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0958 2.5010 2.5010 1.0587 1.0587 0.9679 0.9679 0.5919 0.5919 0.3594 0.3594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.29136137 -Hartree energ DENC = -20311.52171035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.87046341 PAW double counting = 18957.08164585 -18812.65201026 entropy T*S EENTRO = 0.05215197 eigenvalues EBANDS = -2172.81924680 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45563922 eV energy without entropy = -383.50779119 energy(sigma->0) = -383.47302321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2726369E-03 (-0.6911186E-03) number of electron 184.0000032 magnetization augmentation part 6.1501672 magnetization Broyden mixing: rms(total) = 0.27294E-01 rms(broyden)= 0.27167E-01 rms(prec ) = 0.35266E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1693 3.2130 2.5430 1.1869 1.1869 1.0120 1.0120 0.8375 0.5572 0.5572 0.3780 0.3780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.29136137 -Hartree energ DENC = -20319.10390694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.97756376 PAW double counting = 18950.12296013 -18805.68320717 entropy T*S EENTRO = 0.05111441 eigenvalues EBANDS = -2165.35350301 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45591186 eV energy without entropy = -383.50702627 energy(sigma->0) = -383.47294999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5956149E-02 (-0.1140490E-02) number of electron 184.0000032 magnetization augmentation part 6.1487562 magnetization Broyden mixing: rms(total) = 0.24472E-01 rms(broyden)= 0.24339E-01 rms(prec ) = 0.29683E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1728 3.4164 2.4652 1.2243 1.2243 1.1589 1.0334 1.0334 0.6665 0.5435 0.5435 0.3824 0.3824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.29136137 -Hartree energ DENC = -20331.07938740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11137371 PAW double counting = 18929.52142186 -18785.06419945 entropy T*S EENTRO = 0.04891858 eigenvalues EBANDS = -2153.53306227 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46186801 eV energy without entropy = -383.51078658 energy(sigma->0) = -383.47817420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.8779462E-02 (-0.5175993E-03) number of electron 184.0000032 magnetization augmentation part 6.1489882 magnetization Broyden mixing: rms(total) = 0.17479E-01 rms(broyden)= 0.17410E-01 rms(prec ) = 0.20657E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2425 4.0334 2.4903 1.7479 1.4921 0.9788 0.9788 1.0092 1.0092 0.5614 0.5614 0.5171 0.3862 0.3862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.29136137 -Hartree energ DENC = -20337.02093950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15976231 PAW double counting = 18927.57850122 -18783.12073480 entropy T*S EENTRO = 0.04893592 eigenvalues EBANDS = -2147.64923958 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47064747 eV energy without entropy = -383.51958338 energy(sigma->0) = -383.48695944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1231992E-01 (-0.2952158E-03) number of electron 184.0000032 magnetization augmentation part 6.1495041 magnetization Broyden mixing: rms(total) = 0.24723E-01 rms(broyden)= 0.24677E-01 rms(prec ) = 0.27439E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2990 4.8252 2.5020 2.0588 1.3232 1.1115 1.1115 0.9301 0.9301 0.9858 0.5397 0.5397 0.5540 0.3870 0.3870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.29136137 -Hartree energ DENC = -20344.68321171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19487839 PAW double counting = 18916.59050898 -18772.12803826 entropy T*S EENTRO = 0.05041336 eigenvalues EBANDS = -2140.04058510 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48296738 eV energy without entropy = -383.53338074 energy(sigma->0) = -383.49977184 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.4970880E-02 (-0.1902744E-03) number of electron 184.0000032 magnetization augmentation part 6.1491695 magnetization Broyden mixing: rms(total) = 0.69809E-02 rms(broyden)= 0.68334E-02 rms(prec ) = 0.80006E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3238 5.5080 2.4297 2.4297 1.2453 1.2453 1.1189 0.9461 0.9461 0.7923 0.7923 0.5362 0.5362 0.5576 0.3866 0.3866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.29136137 -Hartree energ DENC = -20347.48341145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20582465 PAW double counting = 18914.13370177 -18769.66989156 entropy T*S EENTRO = 0.04969108 eigenvalues EBANDS = -2137.25691971 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48793826 eV energy without entropy = -383.53762934 energy(sigma->0) = -383.50450196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4723118E-02 (-0.4884364E-04) number of electron 184.0000032 magnetization augmentation part 6.1487133 magnetization Broyden mixing: rms(total) = 0.53503E-02 rms(broyden)= 0.53485E-02 rms(prec ) = 0.63134E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3719 5.9371 2.6397 2.6397 1.4010 1.4010 1.0453 0.9663 0.9663 0.8524 0.8524 0.7956 0.5376 0.5376 0.6044 0.3869 0.3869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.29136137 -Hartree energ DENC = -20348.97745467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21003465 PAW double counting = 18917.70874023 -18773.24523639 entropy T*S EENTRO = 0.04963779 eigenvalues EBANDS = -2135.77144997 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49266138 eV energy without entropy = -383.54229918 energy(sigma->0) = -383.50920731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5661472E-02 (-0.3075967E-04) number of electron 184.0000032 magnetization augmentation part 6.1484082 magnetization Broyden mixing: rms(total) = 0.31385E-02 rms(broyden)= 0.31350E-02 rms(prec ) = 0.38327E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4423 6.7472 3.1465 2.4132 1.6208 1.6208 1.2579 0.9446 0.9446 0.8309 0.8309 0.8665 0.8665 0.5371 0.5371 0.5814 0.3869 0.3869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.29136137 -Hartree energ DENC = -20349.98522265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20569947 PAW double counting = 18924.10468660 -18779.64201905 entropy T*S EENTRO = 0.04955240 eigenvalues EBANDS = -2134.76408660 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49832285 eV energy without entropy = -383.54787526 energy(sigma->0) = -383.51484032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4336854E-02 (-0.2135969E-04) number of electron 184.0000032 magnetization augmentation part 6.1484591 magnetization Broyden mixing: rms(total) = 0.17754E-02 rms(broyden)= 0.17655E-02 rms(prec ) = 0.21872E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4909 7.2260 3.4606 2.3283 2.3283 1.2991 1.2991 1.1150 1.0133 1.0133 0.8716 0.8716 0.7869 0.7869 0.5374 0.5374 0.5875 0.3869 0.3869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.29136137 -Hartree energ DENC = -20350.59672164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19542008 PAW double counting = 18925.74028375 -18781.27655492 entropy T*S EENTRO = 0.04938147 eigenvalues EBANDS = -2134.14753541 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50265971 eV energy without entropy = -383.55204117 energy(sigma->0) = -383.51912020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2350887E-02 (-0.1108430E-04) number of electron 184.0000032 magnetization augmentation part 6.1484823 magnetization Broyden mixing: rms(total) = 0.18134E-02 rms(broyden)= 0.18085E-02 rms(prec ) = 0.20924E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5111 7.4873 3.7509 2.4002 2.4002 1.4000 1.4000 1.1293 1.0788 1.0788 0.8748 0.8748 0.8210 0.8210 0.7541 0.5373 0.5373 0.5919 0.3869 0.3869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.29136137 -Hartree energ DENC = -20350.83601123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19015927 PAW double counting = 18925.15914614 -18780.69487249 entropy T*S EENTRO = 0.04935965 eigenvalues EBANDS = -2133.90585890 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50501060 eV energy without entropy = -383.55437024 energy(sigma->0) = -383.52146381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1157578E-02 (-0.4593334E-05) number of electron 184.0000032 magnetization augmentation part 6.1484395 magnetization Broyden mixing: rms(total) = 0.15920E-02 rms(broyden)= 0.15901E-02 rms(prec ) = 0.17909E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5317 7.6377 4.1910 2.4354 2.4354 1.5303 1.5303 1.1023 1.1023 0.8784 0.8784 0.9666 0.9666 0.8447 0.8447 0.8511 0.5374 0.5374 0.5895 0.3869 0.3869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.29136137 -Hartree energ DENC = -20350.95724836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18887552 PAW double counting = 18924.80613400 -18780.34209034 entropy T*S EENTRO = 0.04940535 eigenvalues EBANDS = -2133.78431131 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50616817 eV energy without entropy = -383.55557352 energy(sigma->0) = -383.52263662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.6380333E-03 (-0.2131510E-05) number of electron 184.0000032 magnetization augmentation part 6.1484285 magnetization Broyden mixing: rms(total) = 0.66330E-03 rms(broyden)= 0.65883E-03 rms(prec ) = 0.78221E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6119 8.2147 4.9071 2.5994 2.5994 1.6985 1.6985 0.8830 0.8830 1.0948 1.0948 1.0898 1.0898 0.8444 0.8444 0.9516 0.9184 0.5374 0.5374 0.5893 0.3869 0.3869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.29136137 -Hartree energ DENC = -20351.01090941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18824302 PAW double counting = 18925.25556190 -18780.79179921 entropy T*S EENTRO = 0.04944024 eigenvalues EBANDS = -2133.73040970 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50680621 eV energy without entropy = -383.55624645 energy(sigma->0) = -383.52328629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.4643346E-03 (-0.2194373E-05) number of electron 184.0000032 magnetization augmentation part 6.1484105 magnetization Broyden mixing: rms(total) = 0.62282E-03 rms(broyden)= 0.61935E-03 rms(prec ) = 0.69628E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6244 8.3669 5.1899 2.8292 2.5589 1.9521 1.3757 1.3757 1.1011 1.1011 1.2262 0.8766 0.8766 0.8695 0.8695 0.9722 0.8786 0.8786 0.5374 0.5374 0.5892 0.3869 0.3869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.29136137 -Hartree energ DENC = -20351.08381845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18818692 PAW double counting = 18924.95330062 -18780.48953692 entropy T*S EENTRO = 0.04943274 eigenvalues EBANDS = -2133.65790242 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50727054 eV energy without entropy = -383.55670328 energy(sigma->0) = -383.52374812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1374053E-03 (-0.3737794E-06) number of electron 184.0000032 magnetization augmentation part 6.1483946 magnetization Broyden mixing: rms(total) = 0.33242E-03 rms(broyden)= 0.33024E-03 rms(prec ) = 0.38521E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6388 8.4895 5.4087 2.9776 2.5213 1.8885 1.8885 1.2215 1.2215 1.1572 1.1572 1.0885 1.0885 0.8818 0.8818 0.8363 0.8363 0.8555 0.8555 0.5374 0.5374 0.5895 0.3869 0.3869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.29136137 -Hartree energ DENC = -20351.09331282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18798411 PAW double counting = 18924.57553932 -18780.11170025 entropy T*S EENTRO = 0.04943112 eigenvalues EBANDS = -2133.64841640 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50740795 eV energy without entropy = -383.55683907 energy(sigma->0) = -383.52388499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.8338031E-04 (-0.2851667E-06) number of electron 184.0000032 magnetization augmentation part 6.1484104 magnetization Broyden mixing: rms(total) = 0.26920E-03 rms(broyden)= 0.26892E-03 rms(prec ) = 0.30234E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6616 8.5064 5.7832 3.1565 2.5481 2.0854 2.0854 1.1482 1.1482 1.2792 1.2387 1.2387 0.8802 0.8802 1.0154 1.0154 0.8503 0.8503 0.8656 0.8656 0.5374 0.5374 0.5894 0.3869 0.3869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.29136137 -Hartree energ DENC = -20351.10271099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18787961 PAW double counting = 18924.55611856 -18780.09221980 entropy T*S EENTRO = 0.04943901 eigenvalues EBANDS = -2133.63906469 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50749133 eV energy without entropy = -383.55693034 energy(sigma->0) = -383.52397100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.5684709E-04 (-0.1524713E-06) number of electron 184.0000032 magnetization augmentation part 6.1484138 magnetization Broyden mixing: rms(total) = 0.13223E-03 rms(broyden)= 0.13112E-03 rms(prec ) = 0.15329E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7014 8.6990 6.0497 3.5963 2.6354 2.4267 1.9997 1.4549 1.4549 1.1991 1.1991 1.0982 1.0982 0.8827 0.8827 0.9844 0.9844 0.8519 0.8519 0.8741 0.8741 0.5374 0.5374 0.3869 0.3869 0.5894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.29136137 -Hartree energ DENC = -20351.11095249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18789178 PAW double counting = 18924.62981136 -18780.16593904 entropy T*S EENTRO = 0.04942963 eigenvalues EBANDS = -2133.63085638 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50754817 eV energy without entropy = -383.55697780 energy(sigma->0) = -383.52402472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3258259E-04 (-0.1382652E-06) number of electron 184.0000032 magnetization augmentation part 6.1484162 magnetization Broyden mixing: rms(total) = 0.14762E-03 rms(broyden)= 0.14735E-03 rms(prec ) = 0.16299E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7203 8.7213 6.4627 4.0003 2.7427 2.5135 1.9826 1.4904 1.4904 1.2043 1.2043 1.1501 1.1501 0.8804 0.8804 1.0623 1.0623 0.8518 0.8518 0.8791 0.8791 0.8296 0.5374 0.5374 0.3869 0.3869 0.5894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.29136137 -Hartree energ DENC = -20351.11877222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18790165 PAW double counting = 18924.68814863 -18780.22430514 entropy T*S EENTRO = 0.04942917 eigenvalues EBANDS = -2133.62304981 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50758076 eV energy without entropy = -383.55700992 energy(sigma->0) = -383.52405715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1264374E-04 (-0.6180022E-07) number of electron 184.0000032 magnetization augmentation part 6.1484094 magnetization Broyden mixing: rms(total) = 0.98824E-04 rms(broyden)= 0.98709E-04 rms(prec ) = 0.10810E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7323 8.8083 6.7160 4.3364 2.5752 2.5752 2.0745 2.0745 1.1782 1.1782 1.2273 1.2273 1.2208 1.0902 1.0902 0.8811 0.8811 0.8513 0.8513 0.9153 0.9153 0.8331 0.8331 0.5374 0.5374 0.3869 0.3869 0.5894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.29136137 -Hartree energ DENC = -20351.12324879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18796039 PAW double counting = 18924.69329085 -18780.22946749 entropy T*S EENTRO = 0.04943100 eigenvalues EBANDS = -2133.61862633 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50759340 eV energy without entropy = -383.55702440 energy(sigma->0) = -383.52407040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.6060991E-05 (-0.2938891E-07) number of electron 184.0000032 magnetization augmentation part 6.1484094 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13994.29136137 -Hartree energ DENC = -20351.12587336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18797197 PAW double counting = 18924.62800101 -18780.16417559 entropy T*S EENTRO = 0.04943130 eigenvalues EBANDS = -2133.61602177 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50759946 eV energy without entropy = -383.55703076 energy(sigma->0) = -383.52407656 -------------------------------------------------------------------------------------------------------- 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 -57.5885 2 -57.4218 3 -57.9704 4 -57.6503 5 -57.5683 6 -58.0255 7 -93.0686 8 -93.5254 9 -93.0569 10 -92.7901 11 -92.7791 12 -93.1754 13 -93.5796 14 -93.1355 15 -92.8366 16 -92.8036 17 -79.3681 18 -79.7115 19 -80.4342 20 -80.2510 21 -79.5022 22 -79.8074 23 -80.4943 24 -80.3061 25 -71.9838 26 -72.2308 27 -72.2563 28 -71.9499 29 -72.1661 30 -72.3277 31 -41.7090 32 -41.6150 33 -43.4140 34 -41.2192 35 -41.1712 36 -41.2806 37 -41.7673 38 -41.8006 39 -41.7360 40 -44.7562 41 -44.6920 42 -39.7705 43 -39.7521 44 -39.7011 45 -39.7787 46 -39.7151 47 -39.8124 48 -42.9271 49 -42.9419 50 -42.9187 51 -42.9736 52 -41.7659 53 -41.6823 54 -43.5368 55 -41.3848 56 -41.3206 57 -41.4596 58 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-5.9003 2.00001 89 -5.4015 2.05847 90 -5.3852 2.04191 91 -5.3570 1.99130 92 -5.3292 1.90832 93 -0.8344 -0.00000 94 -0.7667 -0.00000 95 -0.3741 -0.00000 96 -0.3367 -0.00000 97 -0.2049 -0.00000 98 -0.1086 -0.00000 99 -0.0583 -0.00000 100 -0.0378 -0.00000 101 0.1429 0.00000 102 0.2417 0.00000 103 0.2850 0.00000 104 0.3363 0.00000 105 0.3765 0.00000 106 0.4069 0.00000 107 0.5143 0.00000 108 0.5233 0.00000 109 0.5457 0.00000 110 0.6036 0.00000 111 0.6379 0.00000 112 0.6619 0.00000 113 0.6749 0.00000 114 0.7006 0.00000 115 0.7517 0.00000 116 0.7663 0.00000 117 0.8006 0.00000 118 0.8176 0.00000 119 0.8319 0.00000 120 0.8463 0.00000 121 0.9062 0.00000 122 0.9204 0.00000 123 0.9234 0.00000 124 1.0393 0.00000 125 1.0507 0.00000 126 1.0825 0.00000 127 1.0974 0.00000 128 1.1121 0.00000 129 1.1475 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.537 18.000 0.002 0.004 -0.001 -0.005 -0.014 0.005 0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005 0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002 -0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435 -0.004 -0.005 8.447 -0.003 0.005 -18.664 0.005 -0.009 -0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.655 0.003 0.003 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.642 total augmentation occupancy for first ion, spin component: 1 7.251 -3.072 0.101 0.203 -0.035 0.015 0.032 -0.006 -3.072 1.329 -0.076 -0.160 0.034 -0.008 -0.018 0.004 0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.006 0.203 -0.160 -0.000 1.587 0.001 -0.003 0.131 -0.002 -0.035 0.034 -0.004 0.001 1.599 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 5045.51428 3707.71269 5241.05150 606.83874 -453.80327 1364.57957 Hartree 7036.86045 5837.11144 7477.15575 508.43173 -380.71464 1321.85093 E(xc) -723.84162 -724.07743 -723.89216 0.28576 -0.29501 -0.08218 Local -14074.20989-11533.80676-14685.20578 -1107.22773 812.77173 -2688.57577 n-local -65.35004 -63.01054 -64.64749 -0.15323 -0.35449 -1.68324 augment 10.97280 10.21030 10.06908 -0.35764 1.47153 -0.02829 Kinetic 2746.20926 2742.17243 2721.56156 -7.69855 20.85330 3.60321 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.0820168 -10.9251225 -11.1447893 0.1190743 -0.0708403 -0.3357837 in kB -1.9728173 -1.9448871 -1.9839921 0.0211976 -0.0126110 -0.0597761 external PRESSURE = -1.9672322 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.949E+02 -.310E+02 -.107E+03 -.938E+02 0.296E+02 0.103E+03 -.112E+01 0.136E+01 0.330E+01 0.302E-04 -.155E-04 0.104E-03 0.536E+02 0.182E+03 0.275E+02 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-.419E-04 -.275E+02 -.580E+02 -.548E+02 0.288E+02 0.649E+02 0.564E+02 -.131E+01 -.687E+01 -.167E+01 0.355E-04 0.179E-03 0.299E-04 -.751E+02 0.572E+02 -.446E+02 0.808E+02 -.613E+02 0.461E+02 -.567E+01 0.416E+01 -.148E+01 0.149E-03 -.938E-04 0.125E-04 -.699E+02 0.115E+02 0.647E+02 0.751E+02 -.994E+01 -.695E+02 -.516E+01 -.153E+01 0.478E+01 0.543E-04 0.261E-04 -.313E-04 -.347E+02 0.830E+02 -.331E+02 0.367E+02 -.884E+02 0.374E+02 -.195E+01 0.538E+01 -.431E+01 0.210E-04 -.314E-04 0.326E-04 ----------------------------------------------------------------------------------------------- 0.394E+02 -.591E+02 -.327E+02 0.206E-12 -.114E-12 -.128E-12 -.394E+02 0.591E+02 0.328E+02 0.183E-03 0.132E-03 -.547E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.15185 10.57491 4.64747 0.009338 -0.002805 -0.008219 7.71153 7.97210 3.91518 0.007945 -0.017400 0.005425 3.80529 9.14932 3.16645 0.003528 0.002902 0.002798 19.65279 12.74108 7.54193 0.005716 0.029499 0.012998 16.75597 11.58822 7.56199 0.008622 0.010570 -0.013007 18.15503 15.48485 7.54114 -0.005109 -0.008949 -0.001162 7.76981 9.83551 4.02178 0.015363 -0.007687 -0.022738 4.75093 10.74424 3.43276 0.000943 -0.008605 0.006843 10.51599 10.81979 5.16172 -0.039412 -0.045237 -0.007939 13.18887 9.52823 5.17156 0.019582 -0.006233 0.016817 10.94695 8.47731 7.02814 -0.019477 -0.017203 -0.017970 18.46814 11.46506 6.82430 0.011035 -0.006611 0.006923 19.58271 14.47515 6.87073 -0.039278 -0.018849 -0.037966 19.37650 8.41302 6.76899 0.078907 0.025858 0.057958 17.43388 6.38255 5.71271 -0.046003 0.107679 0.054177 17.27466 7.30167 8.62941 0.130876 0.056934 0.344705 8.14824 10.49650 2.55406 0.004452 -0.006137 0.000836 8.97120 10.23940 5.08437 0.013701 0.011330 0.005321 5.48602 11.25926 2.01848 -0.005805 0.003677 -0.013160 3.69163 11.96746 3.83699 -0.006927 0.001670 0.005964 18.39859 11.63152 5.17968 -0.012463 -0.000401 0.003399 19.06076 9.97057 7.18843 -0.004849 0.010701 -0.012624 19.45252 14.25977 5.21219 0.007181 0.016398 0.017645 21.00976 15.30315 7.10420 0.022650 -0.006060 -0.018348 11.55775 9.56096 5.78535 -0.015749 -0.000544 0.016848 10.07126 9.23158 8.30877 0.009519 0.002593 0.007650 13.84834 11.12159 5.26481 0.020597 0.023934 -0.020067 18.01905 7.37065 7.04575 -0.011428 -0.080656 -0.224168 18.33629 7.67877 9.94354 -0.172838 -0.038154 -0.167056 18.48071 5.13155 5.15357 0.033849 -0.063699 -0.004124 5.80473 10.00198 5.52417 -0.007250 -0.000398 0.010037 6.38855 11.59100 5.00972 -0.002267 0.011650 0.001591 7.38329 10.89896 2.09181 -0.002944 0.000435 -0.002424 7.55718 7.51099 4.90200 -0.005538 -0.003952 0.010138 8.66307 7.59004 3.51408 -0.006726 0.009330 0.002419 6.90874 7.62907 3.24505 -0.007560 0.004537 -0.005311 3.01009 9.27396 2.41543 -0.000880 -0.001308 -0.000115 3.33932 8.79487 4.09953 -0.002855 0.000536 -0.005219 4.47820 8.35357 2.81217 -0.007156 0.002153 0.001560 4.93177 11.72254 1.37065 -0.002198 -0.000282 0.001922 2.84015 11.71963 4.22790 0.000625 -0.001209 0.001806 11.00593 11.21802 3.81421 0.013661 0.012852 -0.020352 10.48062 11.99472 6.07640 0.001544 0.029399 0.024227 13.90992 8.48120 5.96106 -0.000918 -0.007719 -0.003374 13.25326 9.18249 3.72159 -0.003419 -0.011375 -0.029112 10.00168 7.49353 6.42379 0.015074 0.010997 0.002155 12.12984 7.79100 7.61699 0.008638 0.001218 0.001575 9.12328 9.56204 8.14466 -0.016121 -0.003297 -0.011129 10.55080 9.84038 8.96820 0.002343 0.005377 0.006708 14.53527 11.42248 4.57665 -0.003216 -0.011972 -0.013702 14.02361 11.56721 6.16214 -0.014659 -0.000917 0.017291 19.52954 12.77303 8.63844 0.001693 -0.003655 -0.005077 20.67521 12.36746 7.35569 0.011080 -0.002761 -0.005392 18.76903 12.47812 4.85167 -0.002348 -0.001975 0.003750 16.75955 11.38984 8.64341 -0.000356 -0.000196 0.027874 16.09573 10.84901 7.08414 -0.001425 -0.013960 0.005809 16.32253 12.58710 7.39750 0.001048 -0.001732 0.003771 18.13207 16.49297 7.09938 0.002377 0.003560 0.002001 18.21629 15.59493 8.63531 -0.000986 0.006163 -0.000606 17.19293 15.00137 7.31274 0.007006 0.004395 0.003879 19.69431 15.00793 4.64302 -0.002494 -0.013627 0.009725 21.02117 16.00310 7.77358 0.000340 0.022692 0.019193 19.72397 8.31193 5.31843 -0.009837 -0.004070 -0.004126 20.55372 8.00559 7.59246 -0.019839 0.007798 -0.021258 16.17841 5.74617 6.20660 0.011745 0.006582 0.001833 17.18608 7.24257 4.52004 0.010499 -0.007799 0.021005 16.16185 8.29037 8.73346 -0.021469 -0.000109 -0.007067 16.76237 5.91366 8.81553 -0.005494 -0.011860 -0.013642 18.53103 8.65126 10.16769 0.007022 -0.003614 -0.002158 19.14539 7.09587 10.14078 0.026285 -0.003937 0.003055 19.21934 5.35246 4.49059 0.011189 0.005478 -0.020856 18.76748 4.37585 5.77202 -0.008681 -0.001942 -0.010166 ----------------------------------------------------------------------------------- total drift: -0.013877 -0.017975 0.027358 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5075994608 eV energy without entropy= -383.5570307635 energy(sigma->0) = -383.52407656 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.492 0.013 2.177 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.192 4 0.672 1.493 0.013 2.178 5 0.672 1.505 0.017 2.195 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.960 8 0.672 0.958 0.318 1.948 9 0.678 0.962 0.266 1.905 10 0.679 0.985 0.239 1.902 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.335 1.961 13 0.672 0.959 0.318 1.948 14 0.674 0.966 0.275 1.915 15 0.679 0.981 0.236 1.895 16 0.679 0.979 0.236 1.894 17 1.244 2.950 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.242 2.954 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.949 0.010 4.203 22 1.234 2.977 0.005 4.216 23 1.242 2.952 0.010 4.203 24 1.245 2.945 0.010 4.200 25 0.974 2.194 0.006 3.174 26 0.964 2.234 0.014 3.212 27 0.964 2.236 0.014 3.213 28 0.975 2.198 0.006 3.178 29 0.961 2.236 0.014 3.212 30 0.964 2.235 0.014 3.212 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 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.152 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 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 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 0.151 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.166 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.77 3.03 91.91 total amount of memory used by VASP MPI-rank0 563015. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7983. 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): 719.845 User time (sec): 640.610 System time (sec): 79.235 Elapsed time (sec): 722.139 Maximum memory used (kb): 1304976. Average memory used (kb): N/A Minor page faults: 375351 Major page faults: 0 Voluntary context switches: 13614