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 04:14:19 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 1.49 22 1.64 28 1.74 15 0.581 0.319 0.381- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.576 0.365 0.576- 68 1.49 67 1.49 29 1.72 28 1.76 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 0.134- 40 0.97 8 1.68 20 0.123 0.598 0.256- 41 0.97 8 1.67 21 0.613 0.582 0.345- 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 0.473- 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 0.462 0.554- 49 1.02 48 1.02 11 1.73 27 0.462 0.556 0.351- 51 1.02 50 1.02 10 1.73 28 0.601 0.368 0.470- 14 1.74 15 1.76 16 1.76 29 0.611 0.384 0.663- 69 1.02 70 1.02 16 1.72 30 0.616 0.256 0.343- 72 1.02 71 1.02 15 1.73 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 0.375 0.327- 2 1.10 35 0.289 0.380 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 0.333 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 0.570 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 1.49 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 0.414 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) 0.205118900 0.528757410 0.309813570 0.257038970 0.398515330 0.261114800 0.126835660 0.457485110 0.211126400 0.655141820 0.637180660 0.502786790 0.558572660 0.579402130 0.504314100 0.605148430 0.774264150 0.502742720 0.259024460 0.491693310 0.268029460 0.158379820 0.537200630 0.228893690 0.350511600 0.540942690 0.344155740 0.439664040 0.476410310 0.344740090 0.364906710 0.423844610 0.468588860 0.615639490 0.573311760 0.455050680 0.652713380 0.723823520 0.457965620 0.645977690 0.420686940 0.451311900 0.581070200 0.319255720 0.380797460 0.575915400 0.365056160 0.575739450 0.271622370 0.524700190 0.170154680 0.299023890 0.511971950 0.338943810 0.182817860 0.562922390 0.134491330 0.123054700 0.598346930 0.255939850 0.613158920 0.581611770 0.345410220 0.635409340 0.498574200 0.479227230 0.648411180 0.712996090 0.347481410 0.700312780 0.765231150 0.473482420 0.385273360 0.478058070 0.385814860 0.335701570 0.461553460 0.553980920 0.461642590 0.556122700 0.350837290 0.600650160 0.368488230 0.469516120 0.611185610 0.383954280 0.662552080 0.615975040 0.256461080 0.343381370 0.193483470 0.500153380 0.368291650 0.212960090 0.579612800 0.333926080 0.246130810 0.544937120 0.139415860 0.251870000 0.375469270 0.326921220 0.288764570 0.379510620 0.234332640 0.230268290 0.381514950 0.216343370 0.100341290 0.463715300 0.161035130 0.111274220 0.439750280 0.273282720 0.149236830 0.417672600 0.187511440 0.164337550 0.586154680 0.091392130 0.094667590 0.585932420 0.281952460 0.366926680 0.560993910 0.254253720 0.349365280 0.599832700 0.405235930 0.463662290 0.423940990 0.397340610 0.441755700 0.459002460 0.247926640 0.333457210 0.374696470 0.428218590 0.404380350 0.389556800 0.507783790 0.304086960 0.478016340 0.542860900 0.351663110 0.492063860 0.597898100 0.484563380 0.571022130 0.304928090 0.467351820 0.578349780 0.410791290 0.651009520 0.638650100 0.575875400 0.689217500 0.618462160 0.490286960 0.625591190 0.623858430 0.323480150 0.558631840 0.569576280 0.576482430 0.536604720 0.542339940 0.472486100 0.544083470 0.629307250 0.493231370 0.604405480 0.824669270 0.473299340 0.607197320 0.779820440 0.575674920 0.573077040 0.750117240 0.487561180 0.656485850 0.750362210 0.309523720 0.700682160 0.800197160 0.518217520 0.657458150 0.415615960 0.354596670 0.685154610 0.400312210 0.506208500 0.539290290 0.287414450 0.413812300 0.572897820 0.362186860 0.301348960 0.538688830 0.414392810 0.582291640 0.558801010 0.295623400 0.587676440 0.617639390 0.432567320 0.677815750 0.638178310 0.354803480 0.676083130 0.640619020 0.267604560 0.299206730 0.625518260 0.218699600 0.384621660 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) 0.20511890 0.52875741 0.30981357 0.25703897 0.39851533 0.26111480 0.12683566 0.45748511 0.21112640 0.65514182 0.63718066 0.50278679 0.55857266 0.57940213 0.50431410 0.60514843 0.77426415 0.50274272 0.25902446 0.49169331 0.26802946 0.15837982 0.53720063 0.22889369 0.35051160 0.54094269 0.34415574 0.43966404 0.47641031 0.34474009 0.36490671 0.42384461 0.46858886 0.61563949 0.57331176 0.45505068 0.65271338 0.72382352 0.45796562 0.64597769 0.42068694 0.45131190 0.58107020 0.31925572 0.38079746 0.57591540 0.36505616 0.57573945 0.27162237 0.52470019 0.17015468 0.29902389 0.51197195 0.33894381 0.18281786 0.56292239 0.13449133 0.12305470 0.59834693 0.25593985 0.61315892 0.58161177 0.34541022 0.63540934 0.49857420 0.47922723 0.64841118 0.71299609 0.34748141 0.70031278 0.76523115 0.47348242 0.38527336 0.47805807 0.38581486 0.33570157 0.46155346 0.55398092 0.46164259 0.55612270 0.35083729 0.60065016 0.36848823 0.46951612 0.61118561 0.38395428 0.66255208 0.61597504 0.25646108 0.34338137 0.19348347 0.50015338 0.36829165 0.21296009 0.57961280 0.33392608 0.24613081 0.54493712 0.13941586 0.25187000 0.37546927 0.32692122 0.28876457 0.37951062 0.23433264 0.23026829 0.38151495 0.21634337 0.10034129 0.46371530 0.16103513 0.11127422 0.43975028 0.27328272 0.14923683 0.41767260 0.18751144 0.16433755 0.58615468 0.09139213 0.09466759 0.58593242 0.28195246 0.36692668 0.56099391 0.25425372 0.34936528 0.59983270 0.40523593 0.46366229 0.42394099 0.39734061 0.44175570 0.45900246 0.24792664 0.33345721 0.37469647 0.42821859 0.40438035 0.38955680 0.50778379 0.30408696 0.47801634 0.54286090 0.35166311 0.49206386 0.59789810 0.48456338 0.57102213 0.30492809 0.46735182 0.57834978 0.41079129 0.65100952 0.63865010 0.57587540 0.68921750 0.61846216 0.49028696 0.62559119 0.62385843 0.32348015 0.55863184 0.56957628 0.57648243 0.53660472 0.54233994 0.47248610 0.54408347 0.62930725 0.49323137 0.60440548 0.82466927 0.47329934 0.60719732 0.77982044 0.57567492 0.57307704 0.75011724 0.48756118 0.65648585 0.75036221 0.30952372 0.70068216 0.80019716 0.51821752 0.65745815 0.41561596 0.35459667 0.68515461 0.40031221 0.50620850 0.53929029 0.28741445 0.41381230 0.57289782 0.36218686 0.30134896 0.53868883 0.41439281 0.58229164 0.55880101 0.29562340 0.58767644 0.61763939 0.43256732 0.67781575 0.63817831 0.35480348 0.67608313 0.64061902 0.26760456 0.29920673 0.62551826 0.21869960 0.38462166 position of ions in cartesian coordinates (Angst): 6.15356700 10.57514820 4.64720355 7.71116910 7.97030660 3.91672200 3.80506980 9.14970220 3.16689600 19.65425460 12.74361320 7.54180185 16.75717980 11.58804260 7.56471150 18.15445290 15.48528300 7.54114080 7.77073380 9.83386620 4.02044190 4.75139460 10.74401260 3.43340535 10.51534800 10.81885380 5.16233610 13.18992120 9.52820620 5.17110135 10.94720130 8.47689220 7.02883290 18.46918470 11.46623520 6.82576020 19.58140140 14.47647040 6.86948430 19.37933070 8.41373880 6.76967850 17.43210600 6.38511440 5.71196190 17.27746200 7.30112320 8.63609175 8.14867110 10.49400380 2.55232020 8.97071670 10.23943900 5.08415715 5.48453580 11.25844780 2.01736995 3.69164100 11.96693860 3.83909775 18.39476760 11.63223540 5.18115330 19.06228020 9.97148400 7.18840845 19.45233540 14.25992180 5.21222115 21.00938340 15.30462300 7.10223630 11.55820080 9.56116140 5.78722290 10.07104710 9.23106920 8.30971380 13.84927770 11.12245400 5.26255935 18.01950480 7.36976460 7.04274180 18.33556830 7.67908560 9.93828120 18.47925120 5.12922160 5.15072055 5.80450410 10.00306760 5.52437475 6.38880270 11.59225600 5.00889120 7.38392430 10.89874240 2.09123790 7.55610000 7.50938540 4.90381830 8.66293710 7.59021240 3.51498960 6.90804870 7.63029900 3.24515055 3.01023870 9.27430600 2.41552695 3.33822660 8.79500560 4.09924080 4.47710490 8.35345200 2.81267160 4.93012650 11.72309360 1.37088195 2.84002770 11.71864840 4.22928690 11.00780040 11.21987820 3.81380580 10.48095840 11.99665400 6.07853895 13.90986870 8.47881980 5.96010915 13.25267100 9.18004920 3.71889960 10.00371630 7.49392940 6.42327885 12.13141050 7.79113600 7.61675685 9.12260880 9.56032680 8.14291350 10.54989330 9.84127720 8.96847150 14.53690140 11.42044260 4.57392135 14.02055460 11.56699560 6.16186935 19.53028560 12.77300200 8.63813100 20.67652500 12.36924320 7.35430440 18.76773570 12.47716860 4.85220225 16.75895520 11.39152560 8.64723645 16.09814160 10.84679880 7.08729150 16.32250410 12.58614500 7.39847055 18.13216440 16.49338540 7.09949010 18.21591960 15.59640880 8.63512380 17.19231120 15.00234480 7.31341770 19.69457550 15.00724420 4.64285580 21.02046480 16.00394320 7.77326280 19.72374450 8.31231920 5.31895005 20.55463830 8.00624420 7.59312750 16.17870870 5.74828900 6.20718450 17.18693460 7.24373720 4.52023440 16.16066490 8.28785620 8.73437460 16.76403030 5.91246800 8.81514660 18.52918170 8.65134640 10.16723625 19.14534930 7.09606960 10.14124695 19.21857060 5.35209120 4.48810095 18.76554780 4.37399200 5.76932490 -------------------------------------------------------------------------------------------------------- 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 1427 (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) : 0.1447882E+04 (-0.4419212E+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 = 13990.78934888 -Hartree energ DENC = -19509.46800936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.76455953 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00779661 eigenvalues EBANDS = -1103.06124643 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.88240142 eV energy without entropy = 1447.87460481 energy(sigma->0) = 1447.87980255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223506E+04 (-0.1146859E+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 = 13990.78934888 -Hartree energ DENC = -19509.46800936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.76455953 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05661376 eigenvalues EBANDS = -2326.61560236 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.37686264 eV energy without entropy = 224.32024888 energy(sigma->0) = 224.35799138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5872368E+03 (-0.5841051E+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 = 13990.78934888 -Hartree energ DENC = -19509.46800936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.76455953 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03508017 eigenvalues EBANDS = -2913.83089921 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.85996780 eV energy without entropy = -362.89504798 energy(sigma->0) = -362.87166119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7058949E+02 (-0.7035153E+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 = 13990.78934888 -Hartree energ DENC = -19509.46800936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.76455953 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03924963 eigenvalues EBANDS = -2984.42455428 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.44945342 eV energy without entropy = -433.48870305 energy(sigma->0) = -433.46253663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1583935E+01 (-0.1581341E+01) number of electron 184.0000037 magnetization augmentation part 8.2853709 magnetization Broyden mixing: rms(total) = 0.42601E+01 rms(broyden)= 0.42577E+01 rms(prec ) = 0.44202E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.78934888 -Hartree energ DENC = -19509.46800936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.76455953 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03941252 eigenvalues EBANDS = -2986.00865229 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.03338853 eV energy without entropy = -435.07280105 energy(sigma->0) = -435.04652604 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4594690E+02 (-0.1479987E+02) number of electron 184.0000033 magnetization augmentation part 6.3911097 magnetization Broyden mixing: rms(total) = 0.20790E+01 rms(broyden)= 0.20782E+01 rms(prec ) = 0.21175E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1505 1.1505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.78934888 -Hartree energ DENC = -19938.13283582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.06985230 PAW double counting = 10120.75103575 -9975.25814610 entropy T*S EENTRO = 0.05102890 eigenvalues EBANDS = -2531.59847842 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.08648892 eV energy without entropy = -389.13751782 energy(sigma->0) = -389.10349855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3463573E+01 (-0.1352306E+01) number of electron 184.0000033 magnetization augmentation part 6.1001757 magnetization Broyden mixing: rms(total) = 0.10400E+01 rms(broyden)= 0.10398E+01 rms(prec ) = 0.10652E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2882 1.2882 1.2882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.78934888 -Hartree energ DENC = -20080.89275110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.27424531 PAW double counting = 15009.12196731 -14864.34912283 entropy T*S EENTRO = 0.03015772 eigenvalues EBANDS = -2392.83846649 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.62291561 eV energy without entropy = -385.65307333 energy(sigma->0) = -385.63296818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1478607E+01 (-0.2073968E+00) number of electron 184.0000034 magnetization augmentation part 6.1951492 magnetization Broyden mixing: rms(total) = 0.43217E+00 rms(broyden)= 0.43209E+00 rms(prec ) = 0.45166E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4719 2.2676 1.0741 1.0741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.78934888 -Hartree energ DENC = -20154.26820893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.27281325 PAW double counting = 17232.70883435 -17088.14684605 entropy T*S EENTRO = 0.04672618 eigenvalues EBANDS = -2321.78868161 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.14430832 eV energy without entropy = -384.19103451 energy(sigma->0) = -384.15988372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5389282E+00 (-0.1569042E+00) number of electron 184.0000033 magnetization augmentation part 6.1677355 magnetization Broyden mixing: rms(total) = 0.13942E+00 rms(broyden)= 0.13925E+00 rms(prec ) = 0.15852E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3091 2.2849 1.1012 0.9252 0.9252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.78934888 -Hartree energ DENC = -20236.59157866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.44695969 PAW double counting = 18908.46388793 -18764.20734033 entropy T*S EENTRO = 0.03131197 eigenvalues EBANDS = -2242.77967525 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60538016 eV energy without entropy = -383.63669214 energy(sigma->0) = -383.61581749 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.5735090E-01 (-0.4867536E-01) number of electron 184.0000032 magnetization augmentation part 6.1602919 magnetization Broyden mixing: rms(total) = 0.10062E+00 rms(broyden)= 0.10045E+00 rms(prec ) = 0.11725E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2019 2.3108 1.1099 1.0147 0.7869 0.7869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.78934888 -Hartree energ DENC = -20253.13218812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.87493571 PAW double counting = 18969.99935422 -18825.71324014 entropy T*S EENTRO = 0.02849630 eigenvalues EBANDS = -2226.63644171 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54802927 eV energy without entropy = -383.57652556 energy(sigma->0) = -383.55752803 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.4215877E-01 (-0.1046916E-01) number of electron 184.0000033 magnetization augmentation part 6.1554904 magnetization Broyden mixing: rms(total) = 0.80614E-01 rms(broyden)= 0.80517E-01 rms(prec ) = 0.96998E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1892 2.2514 1.3141 1.0862 1.0862 0.9001 0.4972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.78934888 -Hartree energ DENC = -20263.09605629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.10710063 PAW double counting = 19001.77995817 -18857.46943682 entropy T*S EENTRO = 0.04801543 eigenvalues EBANDS = -2216.90650610 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50587050 eV energy without entropy = -383.55388593 energy(sigma->0) = -383.52187564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1256272E-01 (-0.9654642E-02) number of electron 184.0000034 magnetization augmentation part 6.1585748 magnetization Broyden mixing: rms(total) = 0.11050E+00 rms(broyden)= 0.11020E+00 rms(prec ) = 0.12474E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1327 2.0731 1.8787 1.0627 1.0627 0.7413 0.7413 0.3692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.78934888 -Hartree energ DENC = -20277.59867874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.33042190 PAW double counting = 18983.66657521 -18839.30067692 entropy T*S EENTRO = 0.05528028 eigenvalues EBANDS = -2202.67728401 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49330778 eV energy without entropy = -383.54858806 energy(sigma->0) = -383.51173454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1913700E-01 (-0.2583381E-01) number of electron 184.0000032 magnetization augmentation part 6.1534974 magnetization Broyden mixing: rms(total) = 0.82496E-01 rms(broyden)= 0.82082E-01 rms(prec ) = 0.96486E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0928 2.0676 2.0676 1.0496 1.0496 0.8913 0.8913 0.3625 0.3625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.78934888 -Hartree energ DENC = -20286.58200531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.49645210 PAW double counting = 18973.66043255 -18829.27256321 entropy T*S EENTRO = 0.05639416 eigenvalues EBANDS = -2193.86393555 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47417078 eV energy without entropy = -383.53056494 energy(sigma->0) = -383.49296883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1165539E-01 (-0.9703088E-02) number of electron 184.0000033 magnetization augmentation part 6.1504215 magnetization Broyden mixing: rms(total) = 0.51007E-01 rms(broyden)= 0.50678E-01 rms(prec ) = 0.62480E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1041 2.3564 2.3564 1.1007 1.1007 0.8582 0.7593 0.7593 0.3231 0.3231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.78934888 -Hartree energ DENC = -20295.58905776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.64805946 PAW double counting = 18966.25854184 -18821.85148698 entropy T*S EENTRO = 0.04937429 eigenvalues EBANDS = -2185.00900072 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46251539 eV energy without entropy = -383.51188968 energy(sigma->0) = -383.47897349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3965620E-02 (-0.2760854E-02) number of electron 184.0000033 magnetization augmentation part 6.1512718 magnetization Broyden mixing: rms(total) = 0.38668E-01 rms(broyden)= 0.38518E-01 rms(prec ) = 0.46844E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1659 2.8027 2.6633 1.1164 1.1164 0.9927 0.8707 0.8707 0.5945 0.3157 0.3157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.78934888 -Hartree energ DENC = -20307.69824946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.82728002 PAW double counting = 18951.58756631 -18807.15227815 entropy T*S EENTRO = 0.05094828 eigenvalues EBANDS = -2173.10487125 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45854977 eV energy without entropy = -383.50949805 energy(sigma->0) = -383.47553253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8188434E-03 (-0.8514986E-03) number of electron 184.0000033 magnetization augmentation part 6.1494585 magnetization Broyden mixing: rms(total) = 0.26260E-01 rms(broyden)= 0.26236E-01 rms(prec ) = 0.31942E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1828 3.2560 2.5166 0.9650 0.9650 1.1749 1.1749 1.1071 0.6759 0.5353 0.3199 0.3199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.78934888 -Hartree energ DENC = -20321.83031738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01970704 PAW double counting = 18932.12591874 -18787.66825588 entropy T*S EENTRO = 0.04900526 eigenvalues EBANDS = -2159.18648088 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45936862 eV energy without entropy = -383.50837388 energy(sigma->0) = -383.47570370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8237389E-02 (-0.5511148E-03) number of electron 184.0000033 magnetization augmentation part 6.1487431 magnetization Broyden mixing: rms(total) = 0.25963E-01 rms(broyden)= 0.25939E-01 rms(prec ) = 0.30022E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2403 3.7786 2.5034 1.6798 1.1213 1.1213 0.9484 0.9484 0.8472 0.8472 0.4524 0.3177 0.3177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.78934888 -Hartree energ DENC = -20329.45161692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08916820 PAW double counting = 18920.89777789 -18776.43627984 entropy T*S EENTRO = 0.05057476 eigenvalues EBANDS = -2151.64828458 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46760601 eV energy without entropy = -383.51818077 energy(sigma->0) = -383.48446426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1203477E-01 (-0.3665362E-03) number of electron 184.0000033 magnetization augmentation part 6.1476124 magnetization Broyden mixing: rms(total) = 0.14188E-01 rms(broyden)= 0.14036E-01 rms(prec ) = 0.16518E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2968 4.3341 2.4635 2.0547 1.2709 0.9941 0.9941 1.0449 1.0449 0.7839 0.7839 0.4541 0.3177 0.3177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.78934888 -Hartree energ DENC = -20338.06369719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14128694 PAW double counting = 18906.21174601 -18761.74650712 entropy T*S EENTRO = 0.04988290 eigenvalues EBANDS = -2143.10340680 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47964077 eV energy without entropy = -383.52952367 energy(sigma->0) = -383.49626841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8114020E-02 (-0.2279719E-03) number of electron 184.0000033 magnetization augmentation part 6.1474181 magnetization Broyden mixing: rms(total) = 0.16539E-01 rms(broyden)= 0.16527E-01 rms(prec ) = 0.18267E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3102 4.6735 2.5095 2.2065 1.3728 1.0340 1.0340 1.0980 1.0980 0.7705 0.7705 0.6790 0.4607 0.3177 0.3177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.78934888 -Hartree energ DENC = -20342.20068433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16174533 PAW double counting = 18905.02263120 -18760.55585687 entropy T*S EENTRO = 0.04954229 eigenvalues EBANDS = -2138.99618688 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48775479 eV energy without entropy = -383.53729708 energy(sigma->0) = -383.50426889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.5531209E-02 (-0.5143088E-04) number of electron 184.0000033 magnetization augmentation part 6.1475208 magnetization Broyden mixing: rms(total) = 0.11535E-01 rms(broyden)= 0.11528E-01 rms(prec ) = 0.13003E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3954 5.4999 2.5501 2.5501 1.5408 1.1861 1.1861 1.0472 1.0472 0.8214 0.8214 0.7926 0.7926 0.3177 0.3177 0.4604 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.78934888 -Hartree energ DENC = -20344.07956447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16263225 PAW double counting = 18907.16493961 -18762.69756689 entropy T*S EENTRO = 0.04963265 eigenvalues EBANDS = -2137.12441363 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49328600 eV energy without entropy = -383.54291865 energy(sigma->0) = -383.50983022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7004764E-02 (-0.1009106E-03) number of electron 184.0000033 magnetization augmentation part 6.1476998 magnetization Broyden mixing: rms(total) = 0.56684E-02 rms(broyden)= 0.55936E-02 rms(prec ) = 0.65482E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4458 6.4634 2.9212 2.3721 1.8187 1.2449 1.2449 1.0642 1.0642 0.8150 0.8150 0.8398 0.6877 0.6877 0.3177 0.3177 0.4591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.78934888 -Hartree energ DENC = -20346.22458054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16405736 PAW double counting = 18913.09054461 -18768.62261846 entropy T*S EENTRO = 0.05019982 eigenvalues EBANDS = -2134.98894803 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50029076 eV energy without entropy = -383.55049058 energy(sigma->0) = -383.51702404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3731498E-02 (-0.2406797E-04) number of electron 184.0000033 magnetization augmentation part 6.1477612 magnetization Broyden mixing: rms(total) = 0.48985E-02 rms(broyden)= 0.48973E-02 rms(prec ) = 0.55236E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4267 6.6803 3.0573 2.4420 1.4161 1.4161 1.3098 1.0358 1.0358 0.8470 0.8470 0.8652 0.8652 0.6704 0.6704 0.3177 0.3177 0.4597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.78934888 -Hartree energ DENC = -20347.09264984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15975241 PAW double counting = 18913.77973754 -18769.31122537 entropy T*S EENTRO = 0.05007349 eigenvalues EBANDS = -2134.12076498 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50402226 eV energy without entropy = -383.55409576 energy(sigma->0) = -383.52071343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1567200E-02 (-0.8009059E-05) number of electron 184.0000033 magnetization augmentation part 6.1476919 magnetization Broyden mixing: rms(total) = 0.36489E-02 rms(broyden)= 0.36480E-02 rms(prec ) = 0.41752E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4806 7.0923 3.1990 2.3581 1.8875 1.8875 1.1902 1.0659 1.0659 0.9238 0.9238 0.8151 0.7911 0.7911 0.7820 0.7820 0.3177 0.3177 0.4597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.78934888 -Hartree energ DENC = -20347.30947147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15851039 PAW double counting = 18914.65503079 -18770.18680547 entropy T*S EENTRO = 0.04994650 eigenvalues EBANDS = -2133.90385469 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50558946 eV energy without entropy = -383.55553596 energy(sigma->0) = -383.52223830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2710645E-02 (-0.1706170E-04) number of electron 184.0000033 magnetization augmentation part 6.1476430 magnetization Broyden mixing: rms(total) = 0.19680E-02 rms(broyden)= 0.19496E-02 rms(prec ) = 0.22437E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5157 7.5325 3.4884 2.2521 2.2521 2.1119 1.1777 1.1777 0.9789 0.9789 0.8575 0.8575 0.7963 0.7963 0.9037 0.7714 0.7714 0.3177 0.3177 0.4595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.78934888 -Hartree energ DENC = -20347.56173657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15294727 PAW double counting = 18914.53261526 -18770.06399728 entropy T*S EENTRO = 0.04970830 eigenvalues EBANDS = -2133.64889157 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50830011 eV energy without entropy = -383.55800841 energy(sigma->0) = -383.52486954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1350315E-02 (-0.5657700E-05) number of electron 184.0000033 magnetization augmentation part 6.1475312 magnetization Broyden mixing: rms(total) = 0.17688E-02 rms(broyden)= 0.17660E-02 rms(prec ) = 0.19960E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5311 7.6879 3.8174 2.4450 2.4450 1.7705 1.1501 1.1501 1.1723 1.0051 1.0051 0.8302 0.8302 0.9343 0.9343 0.8893 0.7305 0.7305 0.3177 0.3177 0.4596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.78934888 -Hartree energ DENC = -20347.71714251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15127191 PAW double counting = 18914.99952092 -18770.53090961 entropy T*S EENTRO = 0.04975857 eigenvalues EBANDS = -2133.49320418 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50965042 eV energy without entropy = -383.55940899 energy(sigma->0) = -383.52623661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.6718998E-03 (-0.3552433E-05) number of electron 184.0000033 magnetization augmentation part 6.1474947 magnetization Broyden mixing: rms(total) = 0.78114E-03 rms(broyden)= 0.77865E-03 rms(prec ) = 0.90898E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5809 8.0244 4.5470 2.5342 2.5342 1.6154 1.6154 1.1205 1.1205 1.1111 1.1111 1.0846 0.8381 0.8381 0.8302 0.8354 0.8354 0.7539 0.7539 0.3177 0.3177 0.4596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.78934888 -Hartree energ DENC = -20347.76998982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15033403 PAW double counting = 18915.32976318 -18770.86128923 entropy T*S EENTRO = 0.04984575 eigenvalues EBANDS = -2133.44004071 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51032232 eV energy without entropy = -383.56016807 energy(sigma->0) = -383.52693757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4004175E-03 (-0.1345820E-05) number of electron 184.0000033 magnetization augmentation part 6.1474915 magnetization Broyden mixing: rms(total) = 0.49057E-03 rms(broyden)= 0.48828E-03 rms(prec ) = 0.56923E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6071 8.1775 4.8895 2.6203 2.6203 1.8635 1.8635 1.1612 1.1612 1.1026 1.1026 0.9920 0.9920 1.0194 0.8250 0.8250 0.7846 0.7846 0.7380 0.7380 0.3177 0.3177 0.4596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.78934888 -Hartree energ DENC = -20347.79979395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14952331 PAW double counting = 18915.51853174 -18771.05011793 entropy T*S EENTRO = 0.04983434 eigenvalues EBANDS = -2133.40975472 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51072274 eV energy without entropy = -383.56055708 energy(sigma->0) = -383.52733418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1854153E-03 (-0.5690010E-06) number of electron 184.0000033 magnetization augmentation part 6.1475025 magnetization Broyden mixing: rms(total) = 0.51683E-03 rms(broyden)= 0.51663E-03 rms(prec ) = 0.58067E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6269 8.3865 5.3151 2.6591 2.6591 1.7908 1.7908 1.1829 1.1829 1.2093 1.2093 1.1974 1.0533 1.0533 0.8331 0.8331 0.8146 0.8274 0.8274 0.7490 0.7490 0.3177 0.3177 0.4596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.78934888 -Hartree energ DENC = -20347.81544279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14934210 PAW double counting = 18915.30803095 -18770.83950591 entropy T*S EENTRO = 0.04983822 eigenvalues EBANDS = -2133.39422520 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51090815 eV energy without entropy = -383.56074638 energy(sigma->0) = -383.52752089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1362893E-03 (-0.3974865E-06) number of electron 184.0000033 magnetization augmentation part 6.1474972 magnetization Broyden mixing: rms(total) = 0.25215E-03 rms(broyden)= 0.24887E-03 rms(prec ) = 0.29095E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6560 8.5670 5.5487 2.9277 2.5258 2.1759 1.7613 1.7613 1.1961 1.1961 1.0275 1.0275 1.1348 1.1348 1.0491 0.8337 0.8337 0.8382 0.8077 0.8077 0.7466 0.7466 0.3177 0.3177 0.4596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.78934888 -Hartree energ DENC = -20347.82528669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14911288 PAW double counting = 18914.92122949 -18770.45278077 entropy T*S EENTRO = 0.04983696 eigenvalues EBANDS = -2133.38421079 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51104444 eV energy without entropy = -383.56088140 energy(sigma->0) = -383.52765676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.7452162E-04 (-0.2921300E-06) number of electron 184.0000033 magnetization augmentation part 6.1474959 magnetization Broyden mixing: rms(total) = 0.38588E-03 rms(broyden)= 0.38537E-03 rms(prec ) = 0.41980E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6796 8.5961 5.8398 3.1934 2.7511 2.3261 1.9245 1.9245 1.1855 1.1855 1.0453 1.0453 0.3177 0.3177 1.1435 1.1435 0.4596 0.8356 0.8356 1.0172 0.7500 0.7500 0.8869 0.8869 0.8143 0.8143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.78934888 -Hartree energ DENC = -20347.84314697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14929592 PAW double counting = 18914.84018197 -18770.37177640 entropy T*S EENTRO = 0.04984122 eigenvalues EBANDS = -2133.36656919 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51111897 eV energy without entropy = -383.56096019 energy(sigma->0) = -383.52773271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.4070724E-04 (-0.1561819E-06) number of electron 184.0000033 magnetization augmentation part 6.1475002 magnetization Broyden mixing: rms(total) = 0.84983E-04 rms(broyden)= 0.82183E-04 rms(prec ) = 0.97156E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6941 8.6445 6.3092 3.6209 2.6872 2.4528 1.7615 1.7615 1.4204 1.1674 1.1674 1.0522 1.0522 0.3177 0.3177 1.1435 1.1435 0.8340 0.8340 0.9741 0.9741 0.4596 0.7481 0.7481 0.8174 0.8174 0.8209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.78934888 -Hartree energ DENC = -20347.85352047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14934106 PAW double counting = 18914.84690060 -18770.37851115 entropy T*S EENTRO = 0.04983768 eigenvalues EBANDS = -2133.35626188 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51115967 eV energy without entropy = -383.56099735 energy(sigma->0) = -383.52777223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1331445E-04 (-0.9354186E-07) number of electron 184.0000033 magnetization augmentation part 6.1475024 magnetization Broyden mixing: rms(total) = 0.14182E-03 rms(broyden)= 0.14142E-03 rms(prec ) = 0.15573E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7083 8.7411 6.5086 4.0624 2.5852 2.4613 1.8961 1.8961 1.1785 1.1785 1.3165 1.2428 1.2428 1.0094 1.0094 1.0242 1.0242 0.3177 0.3177 0.8306 0.8306 0.4596 0.7490 0.7490 0.9894 0.8260 0.8260 0.8508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.78934888 -Hartree energ DENC = -20347.85678027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14933490 PAW double counting = 18914.86779648 -18770.39940480 entropy T*S EENTRO = 0.04984046 eigenvalues EBANDS = -2133.35301423 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51117299 eV energy without entropy = -383.56101345 energy(sigma->0) = -383.52778647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.8797031E-05 (-0.4083600E-07) number of electron 184.0000033 magnetization augmentation part 6.1475024 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13990.78934888 -Hartree energ DENC = -20347.86008707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14935986 PAW double counting = 18914.82845198 -18770.36004082 entropy T*S EENTRO = 0.04984182 eigenvalues EBANDS = -2133.34976203 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51118178 eV energy without entropy = -383.56102361 energy(sigma->0) = -383.52779572 -------------------------------------------------------------------------------------------------------- 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 -57.5894 2 -57.4276 3 -57.9685 4 -57.6509 5 -57.5671 6 -58.0267 7 -93.0721 8 -93.5253 9 -93.0594 10 -92.7934 11 -92.7759 12 -93.1763 13 -93.5780 14 -93.1350 15 -92.8304 16 -92.7935 17 -79.3749 18 -79.7157 19 -80.4313 20 -80.2483 21 -79.5033 22 -79.8074 23 -80.5001 24 -80.3003 25 -71.9812 26 -72.2294 27 -72.2540 28 -71.9399 29 -72.1643 30 -72.3345 31 -41.7042 32 -41.6104 33 -43.4175 34 -41.2230 35 -41.1786 36 -41.2841 37 -41.7663 38 -41.8004 39 -41.7363 40 -44.7556 41 -44.6903 42 -39.7569 43 -39.7323 44 -39.6961 45 -39.7652 46 -39.7219 47 -39.8064 48 -42.9207 49 -42.9400 50 -42.9181 51 -42.9660 52 -41.7679 53 -41.6806 54 -43.5408 55 -41.3763 56 -41.3138 57 -41.4560 58 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-5.8974 2.00001 89 -5.3987 2.05867 90 -5.3922 2.05310 91 -5.3493 1.98012 92 -5.3260 1.90809 93 -0.8344 -0.00000 94 -0.7661 -0.00000 95 -0.3735 -0.00000 96 -0.3362 -0.00000 97 -0.2048 -0.00000 98 -0.1089 -0.00000 99 -0.0579 -0.00000 100 -0.0371 -0.00000 101 0.1433 0.00000 102 0.2415 0.00000 103 0.2855 0.00000 104 0.3364 0.00000 105 0.3765 0.00000 106 0.4060 0.00000 107 0.5141 0.00000 108 0.5233 0.00000 109 0.5461 0.00000 110 0.6044 0.00000 111 0.6387 0.00000 112 0.6613 0.00000 113 0.6743 0.00000 114 0.7000 0.00000 115 0.7506 0.00000 116 0.7661 0.00000 117 0.8011 0.00000 118 0.8177 0.00000 119 0.8318 0.00000 120 0.8470 0.00000 121 0.9065 0.00000 122 0.9206 0.00000 123 0.9225 0.00000 124 1.0396 0.00000 125 1.0503 0.00000 126 1.0821 0.00000 127 1.0971 0.00000 128 1.1124 0.00000 129 1.1474 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 0.004 13.537 18.000 0.002 0.004 -0.001 -0.006 -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 -0.006 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 0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.642 total augmentation occupancy for first ion, spin component: 1 7.245 -3.069 0.101 0.202 -0.036 0.015 0.031 -0.006 -3.069 1.327 -0.076 -0.159 0.035 -0.008 -0.017 0.004 0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005 0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.036 0.035 -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 0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -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 5042.06861 3706.33427 5242.37357 607.69691 -452.95778 1365.65571 Hartree 7033.98384 5836.54528 7477.32986 508.84228 -380.27108 1321.09035 E(xc) -723.79995 -724.03484 -723.84553 0.27916 -0.29594 -0.09928 Local -14067.88305-11531.96144-14686.65460 -1108.52630 811.53569 -2688.70467 n-local -65.30666 -62.99476 -64.62145 -0.02618 -0.30205 -1.34388 augment 10.96977 10.21102 10.06989 -0.36363 1.46691 -0.04724 Kinetic 2745.97755 2741.96251 2721.30922 -7.65761 20.70631 3.48663 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.2271458 -11.1752194 -11.2762837 0.2446175 -0.1179461 0.0376232 in kB -1.9986532 -1.9894092 -2.0074007 0.0435467 -0.0209967 0.0066977 external PRESSURE = -1.9984877 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 ----------------------------------------------------------------------------------------------- 0.948E+02 -.311E+02 -.107E+03 -.936E+02 0.297E+02 0.103E+03 -.117E+01 0.136E+01 0.329E+01 0.134E-03 -.379E-04 0.879E-04 0.537E+02 0.182E+03 0.272E+02 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-.263E-04 -.274E+02 -.580E+02 -.551E+02 0.287E+02 0.648E+02 0.568E+02 -.130E+01 -.685E+01 -.170E+01 0.474E-04 0.300E-03 0.755E-04 -.750E+02 0.570E+02 -.450E+02 0.806E+02 -.611E+02 0.464E+02 -.564E+01 0.413E+01 -.151E+01 0.235E-03 -.147E-03 0.578E-04 -.699E+02 0.114E+02 0.646E+02 0.750E+02 -.982E+01 -.693E+02 -.515E+01 -.154E+01 0.477E+01 0.116E-03 0.452E-04 -.111E-03 -.347E+02 0.829E+02 -.331E+02 0.366E+02 -.883E+02 0.374E+02 -.195E+01 0.539E+01 -.432E+01 0.371E-04 -.114E-03 0.777E-04 ----------------------------------------------------------------------------------------------- 0.392E+02 -.589E+02 -.323E+02 0.462E-12 -.142E-12 0.661E-12 -.392E+02 0.589E+02 0.323E+02 -.605E-03 0.230E-02 -.225E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.15357 10.57515 4.64720 -0.005685 0.001427 -0.006278 7.71117 7.97031 3.91672 -0.000103 0.002045 -0.000110 3.80507 9.14970 3.16690 -0.000517 0.000689 0.001805 19.65425 12.74361 7.54180 -0.001248 -0.002851 0.001676 16.75718 11.58804 7.56471 0.002411 -0.000219 0.004539 18.15445 15.48528 7.54114 -0.002005 0.003285 -0.000067 7.77073 9.83387 4.02044 -0.003541 0.006790 0.005801 4.75139 10.74401 3.43341 -0.004919 0.002182 -0.002306 10.51535 10.81885 5.16234 -0.004899 0.014491 -0.003383 13.18992 9.52821 5.17110 0.000335 -0.015898 -0.008600 10.94720 8.47689 7.02883 0.005652 -0.004426 -0.000163 18.46918 11.46624 6.82576 0.000456 -0.013130 0.008809 19.58140 14.47647 6.86948 -0.003249 -0.012504 -0.002374 19.37933 8.41374 6.76968 -0.000909 0.005918 0.040659 17.43211 6.38511 5.71196 0.016807 0.029235 0.041678 17.27746 7.30112 8.63609 0.023630 0.018236 0.046949 8.14867 10.49400 2.55232 -0.003480 -0.007776 -0.003842 8.97072 10.23944 5.08416 0.017898 0.004840 0.000391 5.48454 11.25845 2.01737 0.000403 -0.000825 0.004803 3.69164 11.96694 3.83910 0.004909 -0.002347 0.003045 18.39477 11.63224 5.18115 -0.006614 -0.000948 0.007123 19.06228 9.97148 7.18841 0.003383 0.004803 -0.008288 19.45234 14.25992 5.21222 -0.003018 0.001674 0.004474 21.00938 15.30462 7.10224 0.006985 0.015720 0.001917 11.55820 9.56116 5.78722 0.002551 0.011955 -0.009706 10.07105 9.23107 8.30971 -0.005082 -0.002173 -0.006971 13.84928 11.12245 5.26256 -0.006444 -0.011917 0.003471 18.01950 7.36976 7.04274 -0.006721 -0.031352 -0.085053 18.33557 7.67909 9.93828 0.041706 -0.000627 0.031829 18.47925 5.12922 5.15072 -0.008658 0.018761 -0.011922 5.80450 10.00307 5.52437 0.004097 0.005758 -0.001962 6.38880 11.59226 5.00889 0.001631 -0.003500 -0.003309 7.38392 10.89874 2.09124 0.003762 -0.005430 0.001533 7.55610 7.50939 4.90382 -0.003211 0.000364 -0.003083 8.66294 7.59021 3.51499 -0.003630 -0.004888 0.001859 6.90805 7.63030 3.24515 -0.000606 -0.004368 0.001632 3.01024 9.27431 2.41553 -0.001280 0.002547 -0.001164 3.33823 8.79501 4.09924 -0.003990 -0.000072 0.001435 4.47710 8.35345 2.81267 -0.001192 -0.001834 0.000244 4.93013 11.72309 1.37088 -0.007212 0.002557 -0.001846 2.84003 11.71865 4.22929 -0.000670 -0.003111 0.002250 11.00780 11.21988 3.81381 -0.003401 -0.003599 0.016050 10.48096 11.99665 6.07854 -0.001974 -0.012835 -0.006741 13.90987 8.47882 5.96011 -0.003625 0.007117 -0.009225 13.25267 9.18005 3.71890 -0.005109 0.001474 0.013350 10.00372 7.49393 6.42328 -0.000258 -0.002135 -0.001472 12.13141 7.79114 7.61676 0.000495 0.001707 0.002104 9.12261 9.56033 8.14291 0.002896 -0.004386 -0.000097 10.54989 9.84128 8.96847 -0.003477 0.004593 0.002822 14.53690 11.42044 4.57392 0.005160 0.001452 0.003104 14.02055 11.56700 6.16187 -0.000562 0.000484 -0.018768 19.53029 12.77300 8.63813 0.006531 0.003586 -0.001000 20.67652 12.36924 7.35430 0.002612 0.005254 -0.001244 18.76774 12.47717 4.85220 -0.002203 0.002632 -0.000397 16.75896 11.39153 8.64724 0.005613 0.001969 0.004129 16.09814 10.84680 7.08729 0.005065 -0.002822 0.011059 16.32250 12.58614 7.39847 -0.000355 -0.003356 0.001835 18.13216 16.49339 7.09949 -0.001478 0.006036 -0.001273 18.21592 15.59641 8.63512 0.002217 0.001624 0.001742 17.19231 15.00234 7.31342 -0.002265 0.000686 0.000778 19.69458 15.00724 4.64286 0.002137 0.001279 -0.003859 21.02046 16.00394 7.77326 0.001011 -0.000346 -0.003175 19.72374 8.31232 5.31895 0.004897 -0.001099 -0.011864 20.55464 8.00624 7.59313 -0.001603 0.001849 -0.008870 16.17871 5.74829 6.20718 -0.006646 -0.002071 -0.001402 17.18693 7.24374 4.52023 0.001199 0.006287 -0.008573 16.16066 8.28786 8.73437 -0.003091 -0.009132 -0.006835 16.76403 5.91247 8.81515 0.000811 -0.012404 -0.006146 18.52918 8.65135 10.16724 -0.007302 -0.033204 -0.011254 19.14535 7.09607 10.14125 -0.041307 0.034842 -0.013139 19.21857 5.35209 4.48810 -0.004409 -0.005951 -0.000612 18.76555 4.37399 5.76932 0.000690 -0.012613 0.001478 ----------------------------------------------------------------------------------- total drift: -0.013876 -0.012683 0.016439 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5111817838 eV energy without entropy= -383.5610236051 energy(sigma->0) = -383.52779572 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.491 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.493 0.013 2.178 5 0.672 1.505 0.017 2.194 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.317 1.947 9 0.677 0.960 0.265 1.903 10 0.678 0.983 0.238 1.899 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 0.674 0.966 0.275 1.914 15 0.679 0.981 0.235 1.895 16 0.679 0.980 0.237 1.897 17 1.244 2.949 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.241 2.953 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 2.953 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 3.211 27 0.964 2.235 0.014 3.212 28 0.975 2.195 0.006 3.176 29 0.961 2.240 0.014 3.215 30 0.964 2.232 0.014 3.210 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 0.164 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 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.77 3.03 91.89 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): 674.890 User time (sec): 599.638 System time (sec): 75.252 Elapsed time (sec): 676.918 Maximum memory used (kb): 1305628. Average memory used (kb): N/A Minor page faults: 389842 Major page faults: 0 Voluntary context switches: 11852