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 05:15:16 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 0.205 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 35 1.10 36 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 0.505- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.605 0.774 0.503- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.259 0.492 0.268- 17 1.65 18 1.66 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 1.66 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 1.74 15 0.581 0.319 0.381- 65 1.49 66 1.49 30 1.73 28 1.75 16 0.576 0.365 0.576- 67 1.49 68 1.49 29 1.71 28 1.76 17 0.272 0.524 0.170- 33 0.98 7 1.65 18 0.299 0.512 0.339- 9 1.65 7 1.66 19 0.183 0.563 0.134- 40 0.97 8 1.68 20 0.123 0.598 0.256- 41 0.97 8 1.67 21 0.613 0.582 0.346- 54 0.98 12 1.66 22 0.636 0.499 0.479- 14 1.64 12 1.65 23 0.648 0.713 0.347- 61 0.97 13 1.68 24 0.700 0.765 0.473- 62 0.97 13 1.67 25 0.385 0.478 0.386- 10 1.74 9 1.75 11 1.76 26 0.336 0.461 0.554- 49 1.02 48 1.02 11 1.73 27 0.462 0.556 0.351- 50 1.02 51 1.02 10 1.73 28 0.601 0.368 0.469- 14 1.74 15 1.75 16 1.76 29 0.611 0.384 0.662- 69 1.02 70 1.03 16 1.71 30 0.616 0.256 0.343- 72 1.01 71 1.02 15 1.73 31 0.194 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 0.375 0.327- 2 1.10 35 0.289 0.379 0.234- 2 1.10 36 0.230 0.382 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 0.188- 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 0.334 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 0.619 0.490- 4 1.10 54 0.626 0.624 0.323- 21 0.98 55 0.559 0.570 0.577- 5 1.10 56 0.537 0.542 0.473- 5 1.10 57 0.544 0.629 0.493- 5 1.10 58 0.604 0.825 0.473- 6 1.10 59 0.607 0.780 0.576- 6 1.10 60 0.573 0.750 0.488- 6 1.10 61 0.657 0.750 0.309- 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 0.288 0.414- 15 1.49 66 0.573 0.362 0.301- 15 1.49 67 0.539 0.414 0.582- 16 1.49 68 0.559 0.295 0.588- 16 1.49 69 0.618 0.433 0.678- 29 1.02 70 0.638 0.355 0.676- 29 1.03 71 0.641 0.268 0.299- 30 1.02 72 0.625 0.219 0.384- 30 1.01 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.205119220 0.528824230 0.309756700 0.257029790 0.398530710 0.261216060 0.126814790 0.457471670 0.211158150 0.655158960 0.637218250 0.502729400 0.558623690 0.579408810 0.504639550 0.605131870 0.774333690 0.502781400 0.258985910 0.491697590 0.268091480 0.158364130 0.537187110 0.228894900 0.350536730 0.541032170 0.344231450 0.439641610 0.476281900 0.344576930 0.364988410 0.423873580 0.468679680 0.615659030 0.573282180 0.455201430 0.652697400 0.723849300 0.457963980 0.645995740 0.420739960 0.451481330 0.581168230 0.319305320 0.380885280 0.575957030 0.365050010 0.575616350 0.271581290 0.524451960 0.170082870 0.299136640 0.511970230 0.338892650 0.182754050 0.562844700 0.134431700 0.123074400 0.598304470 0.256158150 0.612988720 0.581671720 0.345538030 0.635516940 0.498650490 0.479227580 0.648403160 0.712988400 0.347426050 0.700252930 0.765367900 0.473308430 0.385329620 0.478151890 0.385856020 0.335684330 0.461460010 0.554033530 0.461631040 0.555988950 0.350635590 0.600692760 0.368438280 0.469374640 0.611094400 0.383919140 0.662160620 0.615904220 0.256356540 0.343146460 0.193505080 0.500205260 0.368215360 0.213018850 0.579664430 0.333801010 0.246185210 0.544936640 0.139321270 0.251842320 0.375358860 0.326920080 0.288736030 0.379442760 0.234476000 0.230259270 0.381564470 0.216418810 0.100340540 0.463782170 0.161012190 0.111223530 0.439771480 0.273312610 0.149215200 0.417646500 0.187546110 0.164268820 0.586177280 0.091456190 0.094676360 0.585857400 0.282074920 0.366955000 0.561056620 0.254458200 0.349379210 0.599802760 0.405247930 0.463636830 0.423888360 0.397176270 0.441737200 0.458890490 0.247914960 0.333546770 0.374736420 0.428201950 0.404445660 0.389534560 0.507764470 0.304081250 0.477937690 0.542780550 0.351571010 0.492105710 0.597845130 0.484613040 0.570945320 0.304951530 0.467271530 0.578378810 0.410508780 0.651060710 0.638662060 0.575805310 0.689266250 0.618635560 0.490191270 0.625541270 0.623824960 0.323472310 0.558583740 0.569700740 0.576834060 0.536772030 0.542234420 0.472789780 0.544076700 0.629218100 0.493322330 0.604389190 0.824720650 0.473252190 0.607173530 0.779907180 0.575726090 0.573056080 0.750199350 0.487608710 0.656503120 0.750343340 0.309451310 0.700658890 0.800250730 0.518166660 0.657457450 0.415638020 0.354550930 0.685196400 0.400357950 0.506286200 0.539298990 0.287576050 0.413809280 0.572910870 0.362276580 0.301317170 0.538635970 0.414235320 0.582458760 0.558874360 0.295444510 0.587724110 0.617601190 0.432732770 0.677835650 0.638295600 0.354747550 0.676237770 0.640510380 0.267582960 0.299078280 0.625389370 0.218678980 0.384309280 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) 0.20511922 0.52882423 0.30975670 0.25702979 0.39853071 0.26121606 0.12681479 0.45747167 0.21115815 0.65515896 0.63721825 0.50272940 0.55862369 0.57940881 0.50463955 0.60513187 0.77433369 0.50278140 0.25898591 0.49169759 0.26809148 0.15836413 0.53718711 0.22889490 0.35053673 0.54103217 0.34423145 0.43964161 0.47628190 0.34457693 0.36498841 0.42387358 0.46867968 0.61565903 0.57328218 0.45520143 0.65269740 0.72384930 0.45796398 0.64599574 0.42073996 0.45148133 0.58116823 0.31930532 0.38088528 0.57595703 0.36505001 0.57561635 0.27158129 0.52445196 0.17008287 0.29913664 0.51197023 0.33889265 0.18275405 0.56284470 0.13443170 0.12307440 0.59830447 0.25615815 0.61298872 0.58167172 0.34553803 0.63551694 0.49865049 0.47922758 0.64840316 0.71298840 0.34742605 0.70025293 0.76536790 0.47330843 0.38532962 0.47815189 0.38585602 0.33568433 0.46146001 0.55403353 0.46163104 0.55598895 0.35063559 0.60069276 0.36843828 0.46937464 0.61109440 0.38391914 0.66216062 0.61590422 0.25635654 0.34314646 0.19350508 0.50020526 0.36821536 0.21301885 0.57966443 0.33380101 0.24618521 0.54493664 0.13932127 0.25184232 0.37535886 0.32692008 0.28873603 0.37944276 0.23447600 0.23025927 0.38156447 0.21641881 0.10034054 0.46378217 0.16101219 0.11122353 0.43977148 0.27331261 0.14921520 0.41764650 0.18754611 0.16426882 0.58617728 0.09145619 0.09467636 0.58585740 0.28207492 0.36695500 0.56105662 0.25445820 0.34937921 0.59980276 0.40524793 0.46363683 0.42388836 0.39717627 0.44173720 0.45889049 0.24791496 0.33354677 0.37473642 0.42820195 0.40444566 0.38953456 0.50776447 0.30408125 0.47793769 0.54278055 0.35157101 0.49210571 0.59784513 0.48461304 0.57094532 0.30495153 0.46727153 0.57837881 0.41050878 0.65106071 0.63866206 0.57580531 0.68926625 0.61863556 0.49019127 0.62554127 0.62382496 0.32347231 0.55858374 0.56970074 0.57683406 0.53677203 0.54223442 0.47278978 0.54407670 0.62921810 0.49332233 0.60438919 0.82472065 0.47325219 0.60717353 0.77990718 0.57572609 0.57305608 0.75019935 0.48760871 0.65650312 0.75034334 0.30945131 0.70065889 0.80025073 0.51816666 0.65745745 0.41563802 0.35455093 0.68519640 0.40035795 0.50628620 0.53929899 0.28757605 0.41380928 0.57291087 0.36227658 0.30131717 0.53863597 0.41423532 0.58245876 0.55887436 0.29544451 0.58772411 0.61760119 0.43273277 0.67783565 0.63829560 0.35474755 0.67623777 0.64051038 0.26758296 0.29907828 0.62538937 0.21867898 0.38430928 position of ions in cartesian coordinates (Angst): 6.15357660 10.57648460 4.64635050 7.71089370 7.97061420 3.91824090 3.80444370 9.14943340 3.16737225 19.65476880 12.74436500 7.54094100 16.75871070 11.58817620 7.56959325 18.15395610 15.48667380 7.54172100 7.76957730 9.83395180 4.02137220 4.75092390 10.74374220 3.43342350 10.51610190 10.82064340 5.16347175 13.18924830 9.52563800 5.16865395 10.94965230 8.47747160 7.03019520 18.46977090 11.46564360 6.82802145 19.58092200 14.47698600 6.86945970 19.37987220 8.41479920 6.77221995 17.43504690 6.38610640 5.71327920 17.27871090 7.30100020 8.63424525 8.14743870 10.48903920 2.55124305 8.97409920 10.23940460 5.08338975 5.48262150 11.25689400 2.01647550 3.69223200 11.96608940 3.84237225 18.38966160 11.63343440 5.18307045 19.06550820 9.97300980 7.18841370 19.45209480 14.25976800 5.21139075 21.00758790 15.30735800 7.09962645 11.55988860 9.56303780 5.78784030 10.07052990 9.22920020 8.31050295 13.84893120 11.11977900 5.25953385 18.02078280 7.36876560 7.04061960 18.33283200 7.67838280 9.93240930 18.47712660 5.12713080 5.14719690 5.80515240 10.00410520 5.52323040 6.39056550 11.59328860 5.00701515 7.38555630 10.89873280 2.08981905 7.55526960 7.50717720 4.90380120 8.66208090 7.58885520 3.51714000 6.90777810 7.63128940 3.24628215 3.01021620 9.27564340 2.41518285 3.33670590 8.79542960 4.09968915 4.47645600 8.35293000 2.81319165 4.92806460 11.72354560 1.37184285 2.84029080 11.71714800 4.23112380 11.00865000 11.22113240 3.81687300 10.48137630 11.99605520 6.07871895 13.90910490 8.47776720 5.95764405 13.25211600 9.17780980 3.71872440 10.00640310 7.49472840 6.42302925 12.13336980 7.79069120 7.61646705 9.12243750 9.55875380 8.14170825 10.54713030 9.84211420 8.96767695 14.53839120 11.41890640 4.57427295 14.01814590 11.56757620 6.15763170 19.53182130 12.77324120 8.63707965 20.67798750 12.37271120 7.35286905 18.76623810 12.47649920 4.85208465 16.75751220 11.39401480 8.65251090 16.10316090 10.84468840 7.09184670 16.32230100 12.58436200 7.39983495 18.13167570 16.49441300 7.09878285 18.21520590 15.59814360 8.63589135 17.19168240 15.00398700 7.31413065 19.69509360 15.00686680 4.64176965 21.01976670 16.00501460 7.77249990 19.72372350 8.31276040 5.31826395 20.55589200 8.00715900 7.59429300 16.17896970 5.75152100 6.20713920 17.18732610 7.24553160 4.51975755 16.15907910 8.28470640 8.73688140 16.76623080 5.90889020 8.81586165 18.52803570 8.65465540 10.16753475 19.14886800 7.09495100 10.14356655 19.21531140 5.35165920 4.48617420 18.76168110 4.37357960 5.76463920 -------------------------------------------------------------------------------------------------------- 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 563016. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7984. 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 2391 Maximum index for augmentation-charges 1426 (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) : 0.1447895E+04 (-0.4419281E+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 = 13990.57080977 -Hartree energ DENC = -19509.16854994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.76938712 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00931996 eigenvalues EBANDS = -1103.13634938 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.89456971 eV energy without entropy = 1447.88524975 energy(sigma->0) = 1447.89146306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223548E+04 (-0.1146798E+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 = 13990.57080977 -Hartree energ DENC = -19509.16854994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.76938712 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05611789 eigenvalues EBANDS = -2326.73153862 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.34617841 eV energy without entropy = 224.29006052 energy(sigma->0) = 224.32747244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5872363E+03 (-0.5840989E+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 = 13990.57080977 -Hartree energ DENC = -19509.16854994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.76938712 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03531978 eigenvalues EBANDS = -2913.94699310 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.89007418 eV energy without entropy = -362.92539396 energy(sigma->0) = -362.90184744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7055776E+02 (-0.7032209E+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 = 13990.57080977 -Hartree energ DENC = -19509.16854994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.76938712 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03928470 eigenvalues EBANDS = -2984.50872174 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.44783790 eV energy without entropy = -433.48712260 energy(sigma->0) = -433.46093280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1583685E+01 (-0.1581094E+01) number of electron 184.0000045 magnetization augmentation part 8.2849146 magnetization Broyden mixing: rms(total) = 0.42609E+01 rms(broyden)= 0.42585E+01 rms(prec ) = 0.44210E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.57080977 -Hartree energ DENC = -19509.16854994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.76938712 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03951389 eigenvalues EBANDS = -2986.09263574 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.03152270 eV energy without entropy = -435.07103660 energy(sigma->0) = -435.04469400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4594961E+02 (-0.1480135E+02) number of electron 184.0000041 magnetization augmentation part 6.3906811 magnetization Broyden mixing: rms(total) = 0.20786E+01 rms(broyden)= 0.20778E+01 rms(prec ) = 0.21170E+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 = 13990.57080977 -Hartree energ DENC = -19937.89809592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.07352698 PAW double counting = 10124.11710462 -9978.62541490 entropy T*S EENTRO = 0.04906419 eigenvalues EBANDS = -2531.61061582 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.08191548 eV energy without entropy = -389.13097967 energy(sigma->0) = -389.09827021 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3470572E+01 (-0.1324604E+01) number of electron 184.0000041 magnetization augmentation part 6.0999268 magnetization Broyden mixing: rms(total) = 0.10395E+01 rms(broyden)= 0.10393E+01 rms(prec ) = 0.10647E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2901 1.2901 1.2901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.57080977 -Hartree energ DENC = -20080.61572907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.28204404 PAW double counting = 15017.04441244 -14872.27350432 entropy T*S EENTRO = 0.03305377 eigenvalues EBANDS = -2392.89413585 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.61134362 eV energy without entropy = -385.64439739 energy(sigma->0) = -385.62236155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1473016E+01 (-0.2056836E+00) number of electron 184.0000042 magnetization augmentation part 6.1955301 magnetization Broyden mixing: rms(total) = 0.42799E+00 rms(broyden)= 0.42792E+00 rms(prec ) = 0.44719E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4747 2.2747 1.0747 1.0747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.57080977 -Hartree energ DENC = -20154.10934088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.28966910 PAW double counting = 17248.41351606 -17103.85391466 entropy T*S EENTRO = 0.04577691 eigenvalues EBANDS = -2321.73654997 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.13832807 eV energy without entropy = -384.18410498 energy(sigma->0) = -384.15358704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5538886E+00 (-0.1070391E+00) number of electron 184.0000041 magnetization augmentation part 6.1668287 magnetization Broyden mixing: rms(total) = 0.11621E+00 rms(broyden)= 0.11608E+00 rms(prec ) = 0.13539E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3323 2.2993 1.1173 0.9563 0.9563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.57080977 -Hartree energ DENC = -20236.84832678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.47328341 PAW double counting = 18927.49559395 -18783.24305691 entropy T*S EENTRO = 0.03633207 eigenvalues EBANDS = -2242.31078057 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58443947 eV energy without entropy = -383.62077154 energy(sigma->0) = -383.59655016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5891540E-01 (-0.2224875E-01) number of electron 184.0000040 magnetization augmentation part 6.1583384 magnetization Broyden mixing: rms(total) = 0.11926E+00 rms(broyden)= 0.11904E+00 rms(prec ) = 0.13711E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1747 2.3163 1.0633 1.0633 0.7153 0.7153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.57080977 -Hartree energ DENC = -20255.09124796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.95064513 PAW double counting = 18993.96563115 -18849.68119834 entropy T*S EENTRO = 0.05562082 eigenvalues EBANDS = -2224.53749023 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52552407 eV energy without entropy = -383.58114489 energy(sigma->0) = -383.54406434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1673658E-01 (-0.3922190E-01) number of electron 184.0000041 magnetization augmentation part 6.1542227 magnetization Broyden mixing: rms(total) = 0.10878E+00 rms(broyden)= 0.10844E+00 rms(prec ) = 0.12658E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1644 2.2521 1.3289 1.0993 1.0993 0.9086 0.2982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.57080977 -Hartree energ DENC = -20261.01322940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.08324710 PAW double counting = 19011.75037039 -18867.44871338 entropy T*S EENTRO = 0.05405943 eigenvalues EBANDS = -2218.74703701 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50878749 eV energy without entropy = -383.56284692 energy(sigma->0) = -383.52680730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2342241E-02 (-0.3919475E-01) number of electron 184.0000042 magnetization augmentation part 6.1584402 magnetization Broyden mixing: rms(total) = 0.11226E+00 rms(broyden)= 0.11195E+00 rms(prec ) = 0.12637E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0934 2.1561 1.7469 1.0606 1.0606 0.6852 0.6852 0.2593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.57080977 -Hartree energ DENC = -20276.18711166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.31176042 PAW double counting = 18996.42132462 -18852.05691911 entropy T*S EENTRO = 0.04746666 eigenvalues EBANDS = -2203.85548154 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50644525 eV energy without entropy = -383.55391191 energy(sigma->0) = -383.52226747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.3894542E-01 (-0.3427447E-02) number of electron 184.0000041 magnetization augmentation part 6.1551916 magnetization Broyden mixing: rms(total) = 0.63637E-01 rms(broyden)= 0.63525E-01 rms(prec ) = 0.75525E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0198 2.0200 2.0200 1.0744 1.0744 0.6054 0.6054 0.4735 0.2854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.57080977 -Hartree energ DENC = -20284.08633529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.46284123 PAW double counting = 18990.22848634 -18845.84699939 entropy T*S EENTRO = 0.05061477 eigenvalues EBANDS = -2196.08862286 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46749983 eV energy without entropy = -383.51811460 energy(sigma->0) = -383.48437142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.5270667E-02 (-0.1299692E-02) number of electron 184.0000041 magnetization augmentation part 6.1536322 magnetization Broyden mixing: rms(total) = 0.50657E-01 rms(broyden)= 0.50610E-01 rms(prec ) = 0.62775E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0667 2.2748 2.2748 1.0889 1.0889 0.7067 0.7067 0.5990 0.5990 0.2613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.57080977 -Hartree energ DENC = -20289.94386124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.55716291 PAW double counting = 18983.35213978 -18838.95587697 entropy T*S EENTRO = 0.05220039 eigenvalues EBANDS = -2190.33650939 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46222916 eV energy without entropy = -383.51442955 energy(sigma->0) = -383.47962929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.5222353E-02 (-0.2934269E-02) number of electron 184.0000040 magnetization augmentation part 6.1501600 magnetization Broyden mixing: rms(total) = 0.47580E-01 rms(broyden)= 0.47401E-01 rms(prec ) = 0.56537E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1063 2.6110 2.6110 1.1355 1.1355 1.0279 0.6404 0.6404 0.4991 0.4991 0.2632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.57080977 -Hartree energ DENC = -20305.04471256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.79550879 PAW double counting = 18966.46702612 -18822.03868852 entropy T*S EENTRO = 0.05044605 eigenvalues EBANDS = -2175.49910206 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45700681 eV energy without entropy = -383.50745286 energy(sigma->0) = -383.47382216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3242558E-02 (-0.1964986E-02) number of electron 184.0000041 magnetization augmentation part 6.1495150 magnetization Broyden mixing: rms(total) = 0.22594E-01 rms(broyden)= 0.22437E-01 rms(prec ) = 0.29483E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1072 3.0114 2.5722 1.1160 1.1160 1.0326 0.7470 0.7470 0.5849 0.5849 0.4030 0.2638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.57080977 -Hartree energ DENC = -20317.10003374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.97371554 PAW double counting = 18958.83433942 -18814.38336772 entropy T*S EENTRO = 0.04952144 eigenvalues EBANDS = -2163.64045456 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45376425 eV energy without entropy = -383.50328569 energy(sigma->0) = -383.47027140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4706132E-02 (-0.4998493E-03) number of electron 184.0000041 magnetization augmentation part 6.1485066 magnetization Broyden mixing: rms(total) = 0.15998E-01 rms(broyden)= 0.15981E-01 rms(prec ) = 0.21856E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1425 3.3834 2.5291 1.1642 1.1642 1.0586 0.9553 0.9553 0.5951 0.5951 0.6178 0.4284 0.2640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.57080977 -Hartree energ DENC = -20323.97599307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04839056 PAW double counting = 18945.39300875 -18800.93454427 entropy T*S EENTRO = 0.05006467 eigenvalues EBANDS = -2156.85191238 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45847038 eV energy without entropy = -383.50853505 energy(sigma->0) = -383.47515861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.9677527E-02 (-0.2116100E-03) number of electron 184.0000041 magnetization augmentation part 6.1479249 magnetization Broyden mixing: rms(total) = 0.93686E-02 rms(broyden)= 0.93603E-02 rms(prec ) = 0.13802E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2562 4.1256 2.5083 2.2230 1.1075 1.0439 1.0439 0.8804 0.8804 0.5950 0.5950 0.6414 0.4214 0.2640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.57080977 -Hartree energ DENC = -20331.85190015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10792466 PAW double counting = 18929.14174986 -18784.67803676 entropy T*S EENTRO = 0.04984438 eigenvalues EBANDS = -2149.05024526 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46814791 eV energy without entropy = -383.51799229 energy(sigma->0) = -383.48476270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1395900E-01 (-0.3582264E-03) number of electron 184.0000041 magnetization augmentation part 6.1469075 magnetization Broyden mixing: rms(total) = 0.11615E-01 rms(broyden)= 0.11592E-01 rms(prec ) = 0.13486E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3011 4.7353 2.5177 2.3269 1.3179 0.9953 0.9953 1.0478 1.0478 0.5986 0.5986 0.6756 0.6756 0.4186 0.2640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.57080977 -Hartree energ DENC = -20340.96784278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16443605 PAW double counting = 18916.74516481 -18772.28221092 entropy T*S EENTRO = 0.04987461 eigenvalues EBANDS = -2140.00404406 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48210691 eV energy without entropy = -383.53198152 energy(sigma->0) = -383.49873178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6943824E-02 (-0.1440777E-03) number of electron 184.0000041 magnetization augmentation part 6.1479239 magnetization Broyden mixing: rms(total) = 0.72125E-02 rms(broyden)= 0.71801E-02 rms(prec ) = 0.82990E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2896 5.0349 2.4548 2.4548 1.2853 1.0777 1.0777 1.0892 1.0892 0.5992 0.5992 0.6803 0.6803 0.5368 0.4204 0.2640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.57080977 -Hartree energ DENC = -20343.84125239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16884946 PAW double counting = 18915.33391427 -18770.86884517 entropy T*S EENTRO = 0.05006229 eigenvalues EBANDS = -2137.14429455 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48905074 eV energy without entropy = -383.53911302 energy(sigma->0) = -383.50573817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3946587E-02 (-0.2593999E-04) number of electron 184.0000041 magnetization augmentation part 6.1476346 magnetization Broyden mixing: rms(total) = 0.51857E-02 rms(broyden)= 0.51827E-02 rms(prec ) = 0.60497E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3601 5.7255 2.3982 2.3982 1.9021 1.2483 1.2483 0.9307 0.9307 0.8350 0.8350 0.5980 0.5980 0.7148 0.7148 0.4193 0.2640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.57080977 -Hartree energ DENC = -20344.92016148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17054595 PAW double counting = 18919.24443825 -18774.77927290 entropy T*S EENTRO = 0.04996067 eigenvalues EBANDS = -2136.07102316 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49299732 eV energy without entropy = -383.54295799 energy(sigma->0) = -383.50965088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6133921E-02 (-0.3910811E-04) number of electron 184.0000041 magnetization augmentation part 6.1476935 magnetization Broyden mixing: rms(total) = 0.46101E-02 rms(broyden)= 0.46047E-02 rms(prec ) = 0.53130E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4289 6.7066 2.9509 2.3419 1.5945 1.5945 1.0990 1.0990 1.1612 0.5981 0.5981 0.7944 0.7944 0.8979 0.6888 0.6888 0.4192 0.2640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.57080977 -Hartree energ DENC = -20346.33490256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16654276 PAW double counting = 18925.19228090 -18780.72532347 entropy T*S EENTRO = 0.05003331 eigenvalues EBANDS = -2134.66027755 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49913124 eV energy without entropy = -383.54916455 energy(sigma->0) = -383.51580901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3367406E-02 (-0.1608191E-04) number of electron 184.0000041 magnetization augmentation part 6.1473867 magnetization Broyden mixing: rms(total) = 0.21441E-02 rms(broyden)= 0.21358E-02 rms(prec ) = 0.25673E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4276 6.9531 3.0323 2.3747 1.6963 1.6963 1.1628 1.0985 1.0985 0.5980 0.5980 0.8567 0.8567 0.7834 0.7834 0.7128 0.7128 0.4193 0.2640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.57080977 -Hartree energ DENC = -20347.07173383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16361513 PAW double counting = 18926.86445940 -18782.39742973 entropy T*S EENTRO = 0.04992530 eigenvalues EBANDS = -2133.92385029 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50249865 eV energy without entropy = -383.55242395 energy(sigma->0) = -383.51914042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1654870E-02 (-0.6363240E-05) number of electron 184.0000041 magnetization augmentation part 6.1472696 magnetization Broyden mixing: rms(total) = 0.11835E-02 rms(broyden)= 0.11760E-02 rms(prec ) = 0.15709E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4952 7.2805 3.6443 2.3121 1.8666 1.8666 1.3514 1.1983 1.1983 0.5980 0.5980 0.9765 0.9765 0.8676 0.8676 0.7183 0.7183 0.6868 0.4193 0.2640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.57080977 -Hartree energ DENC = -20347.20463752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16097074 PAW double counting = 18927.20069923 -18782.73397666 entropy T*S EENTRO = 0.04999050 eigenvalues EBANDS = -2133.78971516 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50415352 eV energy without entropy = -383.55414402 energy(sigma->0) = -383.52081702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.2367465E-02 (-0.1278643E-04) number of electron 184.0000041 magnetization augmentation part 6.1471887 magnetization Broyden mixing: rms(total) = 0.10858E-02 rms(broyden)= 0.10840E-02 rms(prec ) = 0.12661E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5363 7.8162 4.1190 2.4147 2.4147 1.5442 1.5442 1.1039 1.1039 1.0602 0.9539 0.9539 0.5980 0.5980 0.8019 0.8019 0.7969 0.7092 0.7092 0.4193 0.2640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.57080977 -Hartree energ DENC = -20347.37796867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15558008 PAW double counting = 18929.08767326 -18784.62116486 entropy T*S EENTRO = 0.04995158 eigenvalues EBANDS = -2133.61310773 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50652098 eV energy without entropy = -383.55647256 energy(sigma->0) = -383.52317151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.7559303E-03 (-0.2599090E-05) number of electron 184.0000041 magnetization augmentation part 6.1471834 magnetization Broyden mixing: rms(total) = 0.57733E-03 rms(broyden)= 0.57621E-03 rms(prec ) = 0.69886E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5920 8.0642 4.5306 2.6054 2.6054 1.6989 1.6989 1.2052 1.2052 1.0905 1.0661 1.0661 0.5980 0.5980 0.8838 0.8838 0.2640 0.4193 0.7835 0.7835 0.6908 0.6908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.57080977 -Hartree energ DENC = -20347.45474043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15405134 PAW double counting = 18929.02111211 -18784.55438961 entropy T*S EENTRO = 0.04994474 eigenvalues EBANDS = -2133.53577044 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50727691 eV energy without entropy = -383.55722165 energy(sigma->0) = -383.52392516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.5659077E-03 (-0.2848330E-05) number of electron 184.0000041 magnetization augmentation part 6.1472339 magnetization Broyden mixing: rms(total) = 0.51025E-03 rms(broyden)= 0.50946E-03 rms(prec ) = 0.58063E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6088 8.2188 5.1313 2.6047 2.6047 1.6270 1.6270 1.5981 1.1666 1.1666 1.0703 1.0703 0.5980 0.5980 0.2640 0.4193 0.8615 0.8615 0.8639 0.8639 0.7652 0.7064 0.7064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.57080977 -Hartree energ DENC = -20347.48905369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15299327 PAW double counting = 18927.61536305 -18783.14845020 entropy T*S EENTRO = 0.04994847 eigenvalues EBANDS = -2133.50115909 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50784282 eV energy without entropy = -383.55779130 energy(sigma->0) = -383.52449231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1718136E-03 (-0.3887251E-06) number of electron 184.0000041 magnetization augmentation part 6.1472206 magnetization Broyden mixing: rms(total) = 0.43656E-03 rms(broyden)= 0.43571E-03 rms(prec ) = 0.48937E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6315 8.4685 5.3240 2.8409 2.5141 1.9259 1.9259 1.2016 1.2016 1.1829 1.1829 1.1125 1.1125 0.5980 0.5980 0.2640 0.8868 0.8868 0.4193 0.8447 0.8447 0.7858 0.7023 0.7023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.57080977 -Hartree energ DENC = -20347.51874326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15352347 PAW double counting = 18927.66640509 -18783.19979044 entropy T*S EENTRO = 0.04995659 eigenvalues EBANDS = -2133.47188144 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50801464 eV energy without entropy = -383.55797122 energy(sigma->0) = -383.52466683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8810492E-04 (-0.3536120E-06) number of electron 184.0000041 magnetization augmentation part 6.1472310 magnetization Broyden mixing: rms(total) = 0.36075E-03 rms(broyden)= 0.35861E-03 rms(prec ) = 0.40454E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6409 8.4686 5.6972 3.0737 2.3439 2.3439 1.6215 1.6215 1.1429 1.1429 1.2427 0.5980 0.5980 0.2640 1.0648 1.0648 0.4193 0.9353 0.9353 0.8613 0.8613 0.8365 0.8365 0.7041 0.7041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.57080977 -Hartree energ DENC = -20347.53834877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15350048 PAW double counting = 18927.69865253 -18783.23208126 entropy T*S EENTRO = 0.04995539 eigenvalues EBANDS = -2133.45229647 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50810274 eV energy without entropy = -383.55805813 energy(sigma->0) = -383.52475454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.5879507E-04 (-0.2029944E-06) number of electron 184.0000041 magnetization augmentation part 6.1472204 magnetization Broyden mixing: rms(total) = 0.16859E-03 rms(broyden)= 0.16815E-03 rms(prec ) = 0.18946E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6714 8.5964 6.0132 3.3567 2.4203 2.4203 1.8923 1.8923 1.1786 1.1786 1.1460 1.1460 1.1062 1.1062 0.5980 0.5980 0.2640 0.8899 0.8899 0.4193 0.8418 0.8418 0.8264 0.7650 0.6994 0.6994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.57080977 -Hartree energ DENC = -20347.54167761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15344652 PAW double counting = 18927.63558757 -18783.16901935 entropy T*S EENTRO = 0.04995629 eigenvalues EBANDS = -2133.44897032 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50816154 eV energy without entropy = -383.55811783 energy(sigma->0) = -383.52481363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3891966E-04 (-0.1357552E-06) number of electron 184.0000041 magnetization augmentation part 6.1472103 magnetization Broyden mixing: rms(total) = 0.16443E-03 rms(broyden)= 0.16383E-03 rms(prec ) = 0.18128E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6669 8.6694 6.1752 3.6717 2.4413 2.4413 1.7927 1.7927 1.1999 1.1999 1.1923 1.1923 0.5980 0.5980 0.2640 1.0550 1.0550 0.9467 0.9467 0.4193 0.8455 0.8455 0.8781 0.8781 0.8361 0.7028 0.7028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.57080977 -Hartree energ DENC = -20347.55196256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15353000 PAW double counting = 18927.71158643 -18783.24499739 entropy T*S EENTRO = 0.04995432 eigenvalues EBANDS = -2133.43882662 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50820046 eV energy without entropy = -383.55815478 energy(sigma->0) = -383.52485190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1617085E-04 (-0.6540500E-07) number of electron 184.0000041 magnetization augmentation part 6.1472088 magnetization Broyden mixing: rms(total) = 0.80298E-04 rms(broyden)= 0.80228E-04 rms(prec ) = 0.91536E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6835 8.7551 6.3101 3.8810 2.5114 2.5114 1.7873 1.7873 1.3230 1.3230 1.1780 1.1780 1.3702 0.5980 0.5980 0.2640 1.0674 1.0674 0.4193 0.8990 0.8990 0.8513 0.8513 0.9363 0.8410 0.8410 0.7027 0.7027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.57080977 -Hartree energ DENC = -20347.55921492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15354311 PAW double counting = 18927.68367475 -18783.21705723 entropy T*S EENTRO = 0.04995061 eigenvalues EBANDS = -2133.43162831 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50821663 eV energy without entropy = -383.55816724 energy(sigma->0) = -383.52486683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1008877E-04 (-0.4119488E-07) number of electron 184.0000041 magnetization augmentation part 6.1472159 magnetization Broyden mixing: rms(total) = 0.51723E-04 rms(broyden)= 0.51452E-04 rms(prec ) = 0.59392E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7213 8.8670 6.7339 4.3824 2.7659 2.4815 2.1443 1.6075 1.6075 1.2214 1.2214 1.3425 1.1668 1.1668 0.5980 0.5980 0.2640 1.0351 1.0351 0.4193 0.8976 0.8976 0.8600 0.8600 0.8980 0.8980 0.8214 0.7028 0.7028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.57080977 -Hartree energ DENC = -20347.56080790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15347667 PAW double counting = 18927.65159023 -18783.18494841 entropy T*S EENTRO = 0.04994998 eigenvalues EBANDS = -2133.43000265 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50822671 eV energy without entropy = -383.55817669 energy(sigma->0) = -383.52487671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.8139445E-05 (-0.2880538E-07) number of electron 184.0000041 magnetization augmentation part 6.1472159 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.57080977 -Hartree energ DENC = -20347.56259538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15347163 PAW double counting = 18927.72999148 -18783.26333608 entropy T*S EENTRO = 0.04995121 eigenvalues EBANDS = -2133.42823307 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50823485 eV energy without entropy = -383.55818606 energy(sigma->0) = -383.52488526 -------------------------------------------------------------------------------------------------------- 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 -57.5966 2 -57.4266 3 -57.9738 4 -57.6498 5 -57.5668 6 -58.0243 7 -93.0787 8 -93.5299 9 -93.0523 10 -92.7899 11 -92.7764 12 -93.1773 13 -93.5766 14 -93.1394 15 -92.8162 16 -92.7882 17 -79.3792 18 -79.7142 19 -80.4352 20 -80.2541 21 -79.4980 22 -79.8211 23 -80.4921 24 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-64.56546 -0.08566 -0.14242 -1.30368 augment 10.97146 10.20979 10.06855 -0.36314 1.46068 -0.04430 Kinetic 2746.08665 2741.81904 2721.43466 -7.67449 20.58815 3.50337 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.1913899 -11.3009391 -11.0318008 0.3576114 -0.0760281 0.0774567 in kB -1.9922879 -2.0117898 -1.9638779 0.0636619 -0.0135345 0.0137888 external PRESSURE = -1.9893185 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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-.192E-12 0.341E-12 0.220E-12 -.389E+02 0.592E+02 0.324E+02 0.854E-03 0.619E-03 -.972E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.15358 10.57648 4.64635 0.005411 -0.007011 -0.002542 7.71089 7.97061 3.91824 -0.008085 -0.011094 0.002539 3.80444 9.14943 3.16737 -0.003126 0.004099 0.000268 19.65477 12.74436 7.54094 0.012524 -0.002477 0.003702 16.75871 11.58818 7.56959 0.017000 -0.013520 0.002281 18.15396 15.48667 7.54172 0.001554 -0.001508 -0.005439 7.76958 9.83395 4.02137 0.059239 -0.000404 0.018261 4.75092 10.74374 3.43342 -0.003546 -0.004152 -0.001557 10.51610 10.82064 5.16347 0.021181 -0.026532 -0.006581 13.18925 9.52564 5.16865 0.007334 0.016386 0.023156 10.94965 8.47747 7.03020 -0.016759 0.000250 -0.030043 18.46977 11.46564 6.82802 -0.012870 0.042159 -0.017002 19.58092 14.47699 6.86946 -0.024440 -0.000722 -0.030487 19.37987 8.41480 6.77222 0.025455 -0.020956 -0.041306 17.43505 6.38611 5.71328 -0.050387 -0.000009 -0.064814 17.27871 7.30100 8.63425 -0.078935 -0.077660 -0.016311 8.14744 10.48904 2.55124 -0.002861 0.004347 -0.012173 8.97410 10.23940 5.08339 -0.075771 -0.014316 -0.030126 5.48262 11.25689 2.01648 0.005372 0.003316 0.008861 3.69223 11.96609 3.84237 0.005027 0.003558 -0.001239 18.38966 11.63343 5.18307 0.003143 0.007078 0.017555 19.06551 9.97301 7.18841 0.000643 -0.017830 0.010931 19.45209 14.25977 5.21139 -0.002700 0.007833 0.019321 21.00759 15.30736 7.09963 0.019865 0.019509 0.010982 11.55989 9.56304 5.78784 -0.018692 -0.005310 0.011986 10.07053 9.22920 8.31050 -0.011103 -0.002124 -0.015525 13.84893 11.11978 5.25953 -0.001818 0.002298 0.023836 18.02078 7.36877 7.04062 0.018404 0.022982 -0.007356 18.33283 7.67838 9.93241 0.418186 0.107366 0.268970 18.47713 5.12713 5.14720 -0.093740 0.104870 -0.015219 5.80515 10.00411 5.52323 -0.000116 0.008051 0.009144 6.39057 11.59329 5.00702 -0.005193 0.003022 0.001865 7.38556 10.89873 2.08982 0.004939 -0.012325 0.008814 7.55527 7.50718 4.90380 -0.006884 0.004544 0.008688 8.66208 7.58886 3.51714 0.002034 0.002800 -0.004928 6.90778 7.63129 3.24628 -0.000919 -0.003776 -0.001576 3.01022 9.27564 2.41518 0.004402 -0.002481 0.005926 3.33671 8.79543 4.09969 -0.002526 -0.000599 -0.004567 4.47646 8.35293 2.81319 -0.006379 0.001633 0.002120 4.92806 11.72355 1.37184 -0.011685 0.007241 -0.010066 2.84029 11.71715 4.23112 -0.006563 -0.003283 0.003650 11.00865 11.22113 3.81687 0.008998 0.008543 -0.013295 10.48138 11.99606 6.07872 -0.003256 0.020298 0.020049 13.90910 8.47777 5.95764 0.005681 -0.007324 -0.001423 13.25212 9.17781 3.71872 -0.007468 -0.008895 -0.023297 10.00640 7.49473 6.42303 0.004285 -0.000699 0.000302 12.13337 7.79069 7.61647 0.007903 0.003135 0.008665 9.12244 9.55875 8.14171 0.003630 -0.010866 -0.005937 10.54713 9.84211 8.96768 0.011829 0.015325 0.019143 14.53839 11.41891 4.57427 0.022259 0.001094 -0.031461 14.01815 11.56758 6.15763 -0.012145 -0.009246 -0.008317 19.53182 12.77324 8.63708 0.006474 0.005674 0.010586 20.67799 12.37271 7.35287 -0.000209 -0.000106 -0.002220 18.76624 12.47650 4.85208 -0.012044 -0.013933 0.013387 16.75751 11.39401 8.65251 0.013255 0.000053 0.001730 16.10316 10.84469 7.09185 -0.014080 -0.011664 0.008551 16.32230 12.58436 7.39983 -0.003706 0.010926 -0.002125 18.13168 16.49441 7.09878 0.000725 0.001900 0.004300 18.21521 15.59814 8.63589 0.003847 0.002960 -0.006220 17.19168 15.00399 7.31413 -0.003339 -0.001051 0.001280 19.69509 15.00687 4.64177 0.000385 -0.003692 0.003036 21.01977 16.00501 7.77250 0.000496 -0.004267 -0.006510 19.72372 8.31276 5.31826 0.000299 0.004031 0.036006 20.55589 8.00716 7.59429 -0.004386 0.001413 -0.004331 16.17897 5.75152 6.20714 0.006792 -0.000526 -0.001437 17.18733 7.24553 4.51976 0.012574 -0.013868 0.019458 16.15908 8.28471 8.73688 0.004391 -0.008500 -0.022562 16.76623 5.90889 8.81586 0.017638 0.034836 -0.021366 18.52804 8.65466 10.16753 -0.065400 -0.247290 -0.071905 19.14887 7.09495 10.14357 -0.276316 0.180521 -0.086239 19.21531 5.35166 4.48617 0.047201 0.000963 -0.042024 18.76168 4.37358 5.76464 0.037074 -0.094997 0.060177 ----------------------------------------------------------------------------------- total drift: -0.018790 -0.024521 0.023966 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5082348544 eV energy without entropy= -383.5581860624 energy(sigma->0) = -383.52488526 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.332 1.958 8 0.672 0.958 0.318 1.948 9 0.677 0.962 0.266 1.906 10 0.679 0.984 0.239 1.901 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 1.949 14 0.673 0.965 0.275 1.914 15 0.679 0.981 0.236 1.896 16 0.679 0.981 0.239 1.900 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 2.948 0.010 4.202 22 1.234 2.978 0.005 4.217 23 1.242 2.952 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.194 0.006 3.174 26 0.964 2.234 0.014 3.212 27 0.964 2.235 0.014 3.213 28 0.975 2.196 0.006 3.177 29 0.961 2.236 0.014 3.210 30 0.965 2.234 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 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 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 0.165 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 0.151 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 69 0.159 0.004 0.000 0.163 70 0.159 0.004 0.000 0.163 71 0.161 0.004 0.000 0.165 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.10 55.77 3.03 91.90 total amount of memory used by VASP MPI-rank0 563016. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7984. 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): 726.066 User time (sec): 643.980 System time (sec): 82.085 Elapsed time (sec): 726.983 Maximum memory used (kb): 1305176. Average memory used (kb): N/A Minor page faults: 391006 Major page faults: 0 Voluntary context switches: 14026