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 03:47:19 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.358 0.547 0.414- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.354 0.435 0.559- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.451 0.477 0.395- 39 1.10 38 1.10 37 1.10 8 1.87 4 0.633 0.646 0.349- 52 1.10 53 1.11 13 1.86 12 1.88 5 0.601 0.552 0.501- 57 1.10 56 1.10 55 1.10 12 1.87 6 0.645 0.752 0.503- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.335 0.520 0.525- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.420 0.557 0.410- 20 1.66 19 1.69 1 1.86 3 1.87 9 0.229 0.523 0.559- 43 1.49 42 1.50 18 1.64 25 1.74 10 0.187 0.437 0.701- 45 1.49 44 1.49 27 1.73 25 1.76 11 0.210 0.377 0.518- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.589 0.583 0.386- 22 1.64 21 1.67 5 1.87 4 1.88 13 0.627 0.734 0.386- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.584 0.459 0.246- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.553 0.324 0.313- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.651 0.355 0.315- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.348 0.577 0.601- 33 0.98 7 1.66 18 0.280 0.519 0.517- 9 1.64 7 1.65 19 0.433 0.592 0.509- 40 0.97 8 1.69 20 0.433 0.609 0.327- 41 0.97 8 1.66 21 0.539 0.619 0.380- 54 0.99 12 1.67 22 0.590 0.519 0.319- 12 1.64 14 1.64 23 0.572 0.749 0.374- 61 0.97 13 1.68 24 0.655 0.784 0.316- 62 0.97 13 1.66 25 0.210 0.445 0.593- 9 1.74 10 1.76 11 1.76 26 0.204 0.398 0.408- 48 1.02 49 1.02 11 1.72 27 0.137 0.476 0.721- 50 1.02 51 1.02 10 1.73 28 0.597 0.381 0.289- 14 1.73 16 1.76 15 1.76 29 0.692 0.401 0.263- 69 1.02 70 1.02 16 1.72 30 0.529 0.281 0.226- 72 1.02 71 1.02 15 1.72 31 0.348 0.511 0.362- 1 1.10 32 0.343 0.595 0.397- 1 1.10 33 0.378 0.595 0.591- 17 0.98 34 0.345 0.396 0.510- 2 1.10 35 0.338 0.421 0.623- 2 1.10 36 0.390 0.434 0.569- 2 1.10 37 0.487 0.486 0.392- 3 1.10 38 0.442 0.453 0.332- 3 1.10 39 0.445 0.442 0.450- 3 1.10 40 0.463 0.607 0.515- 19 0.97 41 0.465 0.612 0.316- 20 0.97 42 0.228 0.567 0.639- 9 1.50 43 0.200 0.551 0.487- 9 1.49 44 0.181 0.363 0.715- 10 1.49 45 0.219 0.466 0.767- 10 1.49 46 0.254 0.340 0.524- 11 1.49 47 0.173 0.332 0.545- 11 1.49 48 0.231 0.413 0.372- 26 1.02 49 0.176 0.422 0.385- 26 1.02 50 0.136 0.525 0.736- 27 1.02 51 0.109 0.462 0.687- 27 1.02 52 0.666 0.628 0.368- 4 1.10 53 0.632 0.647 0.275- 4 1.11 54 0.541 0.668 0.376- 21 0.99 55 0.633 0.525 0.504- 5 1.10 56 0.574 0.516 0.522- 5 1.10 57 0.601 0.592 0.551- 5 1.10 58 0.640 0.804 0.521- 6 1.10 59 0.681 0.740 0.512- 6 1.10 60 0.626 0.721 0.550- 6 1.10 61 0.562 0.795 0.371- 23 0.97 62 0.673 0.819 0.341- 24 0.97 63 0.536 0.457 0.218- 14 1.49 64 0.613 0.475 0.169- 14 1.49 65 0.573 0.273 0.374- 15 1.49 66 0.516 0.362 0.356- 15 1.49 67 0.660 0.361 0.412- 16 1.49 68 0.655 0.284 0.286- 16 1.49 69 0.705 0.442 0.294- 29 1.02 70 0.695 0.404 0.196- 29 1.02 71 0.507 0.304 0.185- 30 1.02 72 0.546 0.246 0.192- 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) 0.358228100 0.546564530 0.413978800 0.353590940 0.434837490 0.559440980 0.451063710 0.477078650 0.395167370 0.632608850 0.645987690 0.348985780 0.600516410 0.551689460 0.501322200 0.645213680 0.751506810 0.502656970 0.334745250 0.520091350 0.524670620 0.419859670 0.557362810 0.409756490 0.229400150 0.522857100 0.558824520 0.187375050 0.436510100 0.700501650 0.210284420 0.377048390 0.517990360 0.589496190 0.583487620 0.386332650 0.626985490 0.734489390 0.385529160 0.584010530 0.458696260 0.246218430 0.552950930 0.324155590 0.312662630 0.651110100 0.355299730 0.314657190 0.347953900 0.576882710 0.600610920 0.279838830 0.518731280 0.517412360 0.432856740 0.591956660 0.508860260 0.433178840 0.608932920 0.327023700 0.539141550 0.618757830 0.380445660 0.590406970 0.518891340 0.319283770 0.572147070 0.749297400 0.374108130 0.654702530 0.783877950 0.315602240 0.209798530 0.444819520 0.592991880 0.204233110 0.398103690 0.407511350 0.136958530 0.475556540 0.720735320 0.596528980 0.380549120 0.289277470 0.692169670 0.401485470 0.263418790 0.529005600 0.281094100 0.225728180 0.348194270 0.510785300 0.361745400 0.342595660 0.594876280 0.396884400 0.377882430 0.595058260 0.591238170 0.344936530 0.396262660 0.510088900 0.337890240 0.420903410 0.623083210 0.389908210 0.433563440 0.569460550 0.487190580 0.486463800 0.392219800 0.441520450 0.452699570 0.332199360 0.444811450 0.441588580 0.449739620 0.463436360 0.607127600 0.515077670 0.465104370 0.612181520 0.315772840 0.227702270 0.567097450 0.639168490 0.200430330 0.550975740 0.487181840 0.180667680 0.363376680 0.714821290 0.218942430 0.465627510 0.766598760 0.253573940 0.340391080 0.523858610 0.172663700 0.332468400 0.544702600 0.231248700 0.412826330 0.371574910 0.176266790 0.421631130 0.385474160 0.136143920 0.525149390 0.735740580 0.108890180 0.461689330 0.687405030 0.666008360 0.627591530 0.367684530 0.631835550 0.646827770 0.275335340 0.541178790 0.667848120 0.375832400 0.632627650 0.525124820 0.504215490 0.574408010 0.516175490 0.521686830 0.601396030 0.592279380 0.550828440 0.639967960 0.804278710 0.520859920 0.680798590 0.740082540 0.512034280 0.626222730 0.720956410 0.550393750 0.561799840 0.795193560 0.371061790 0.672716800 0.819473240 0.340586770 0.536355010 0.456631480 0.217548580 0.613164360 0.474769540 0.168670550 0.572886800 0.273458650 0.373867340 0.516156340 0.361939170 0.356089520 0.660354940 0.361410040 0.412117610 0.654966400 0.283890060 0.286473020 0.705447140 0.442293490 0.293684570 0.695094080 0.404426980 0.196045740 0.506741200 0.304306990 0.184946340 0.546434950 0.245635310 0.191846860 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) 0.35822810 0.54656453 0.41397880 0.35359094 0.43483749 0.55944098 0.45106371 0.47707865 0.39516737 0.63260885 0.64598769 0.34898578 0.60051641 0.55168946 0.50132220 0.64521368 0.75150681 0.50265697 0.33474525 0.52009135 0.52467062 0.41985967 0.55736281 0.40975649 0.22940015 0.52285710 0.55882452 0.18737505 0.43651010 0.70050165 0.21028442 0.37704839 0.51799036 0.58949619 0.58348762 0.38633265 0.62698549 0.73448939 0.38552916 0.58401053 0.45869626 0.24621843 0.55295093 0.32415559 0.31266263 0.65111010 0.35529973 0.31465719 0.34795390 0.57688271 0.60061092 0.27983883 0.51873128 0.51741236 0.43285674 0.59195666 0.50886026 0.43317884 0.60893292 0.32702370 0.53914155 0.61875783 0.38044566 0.59040697 0.51889134 0.31928377 0.57214707 0.74929740 0.37410813 0.65470253 0.78387795 0.31560224 0.20979853 0.44481952 0.59299188 0.20423311 0.39810369 0.40751135 0.13695853 0.47555654 0.72073532 0.59652898 0.38054912 0.28927747 0.69216967 0.40148547 0.26341879 0.52900560 0.28109410 0.22572818 0.34819427 0.51078530 0.36174540 0.34259566 0.59487628 0.39688440 0.37788243 0.59505826 0.59123817 0.34493653 0.39626266 0.51008890 0.33789024 0.42090341 0.62308321 0.38990821 0.43356344 0.56946055 0.48719058 0.48646380 0.39221980 0.44152045 0.45269957 0.33219936 0.44481145 0.44158858 0.44973962 0.46343636 0.60712760 0.51507767 0.46510437 0.61218152 0.31577284 0.22770227 0.56709745 0.63916849 0.20043033 0.55097574 0.48718184 0.18066768 0.36337668 0.71482129 0.21894243 0.46562751 0.76659876 0.25357394 0.34039108 0.52385861 0.17266370 0.33246840 0.54470260 0.23124870 0.41282633 0.37157491 0.17626679 0.42163113 0.38547416 0.13614392 0.52514939 0.73574058 0.10889018 0.46168933 0.68740503 0.66600836 0.62759153 0.36768453 0.63183555 0.64682777 0.27533534 0.54117879 0.66784812 0.37583240 0.63262765 0.52512482 0.50421549 0.57440801 0.51617549 0.52168683 0.60139603 0.59227938 0.55082844 0.63996796 0.80427871 0.52085992 0.68079859 0.74008254 0.51203428 0.62622273 0.72095641 0.55039375 0.56179984 0.79519356 0.37106179 0.67271680 0.81947324 0.34058677 0.53635501 0.45663148 0.21754858 0.61316436 0.47476954 0.16867055 0.57288680 0.27345865 0.37386734 0.51615634 0.36193917 0.35608952 0.66035494 0.36141004 0.41211761 0.65496640 0.28389006 0.28647302 0.70544714 0.44229349 0.29368457 0.69509408 0.40442698 0.19604574 0.50674120 0.30430699 0.18494634 0.54643495 0.24563531 0.19184686 position of ions in cartesian coordinates (Angst): 10.74684300 10.93129060 6.20968200 10.60772820 8.69674980 8.39161470 13.53191130 9.54157300 5.92751055 18.97826550 12.91975380 5.23478670 18.01549230 11.03378920 7.51983300 19.35641040 15.03013620 7.53985455 10.04235750 10.40182700 7.87005930 12.59579010 11.14725620 6.14634735 6.88200450 10.45714200 8.38236780 5.62125150 8.73020200 10.50752475 6.30853260 7.54096780 7.76985540 17.68488570 11.66975240 5.79498975 18.80956470 14.68978780 5.78293740 17.52031590 9.17392520 3.69327645 16.58852790 6.48311180 4.68993945 19.53330300 7.10599460 4.71985785 10.43861700 11.53765420 9.00916380 8.39516490 10.37462560 7.76118540 12.98570220 11.83913320 7.63290390 12.99536520 12.17865840 4.90535550 16.17424650 12.37515660 5.70668490 17.71220910 10.37782680 4.78925655 17.16441210 14.98594800 5.61162195 19.64107590 15.67755900 4.73403360 6.29395590 8.89639040 8.89487820 6.12699330 7.96207380 6.11267025 4.10875590 9.51113080 10.81102980 17.89586940 7.61098240 4.33916205 20.76509010 8.02970940 3.95128185 15.87016800 5.62188200 3.38592270 10.44582810 10.21570600 5.42618100 10.27786980 11.89752560 5.95326600 11.33647290 11.90116520 8.86857255 10.34809590 7.92525320 7.65133350 10.13670720 8.41806820 9.34624815 11.69724630 8.67126880 8.54190825 14.61571740 9.72927600 5.88329700 13.24561350 9.05399140 4.98299040 13.34434350 8.83177160 6.74609430 13.90309080 12.14255200 7.72616505 13.95313110 12.24363040 4.73659260 6.83106810 11.34194900 9.58752735 6.01290990 11.01951480 7.30772760 5.42003040 7.26753360 10.72231935 6.56827290 9.31255020 11.49898140 7.60721820 6.80782160 7.85787915 5.17991100 6.64936800 8.17053900 6.93746100 8.25652660 5.57362365 5.28800370 8.43262260 5.78211240 4.08431760 10.50298780 11.03610870 3.26670540 9.23378660 10.31107545 19.98025080 12.55183060 5.51526795 18.95506650 12.93655540 4.13003010 16.23536370 13.35696240 5.63748600 18.97882950 10.50249640 7.56323235 17.23224030 10.32350980 7.82530245 18.04188090 11.84558760 8.26242660 19.19903880 16.08557420 7.81289880 20.42395770 14.80165080 7.68051420 18.78668190 14.41912820 8.25590625 16.85399520 15.90387120 5.56592685 20.18150400 16.38946480 5.10880155 16.09065030 9.13262960 3.26322870 18.39493080 9.49539080 2.53005825 17.18660400 5.46917300 5.60801010 15.48469020 7.23878340 5.34134280 19.81064820 7.22820080 6.18176415 19.64899200 5.67780120 4.29709530 21.16341420 8.84586980 4.40526855 20.85282240 8.08853960 2.94068610 15.20223600 6.08613980 2.77419510 16.39304850 4.91270620 2.87770290 -------------------------------------------------------------------------------------------------------- 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 1508471. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7993. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2399 Maximum index for augmentation-charges 4247 (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 : 322 total energy-change (2. order) : 0.1509594E+04 (-0.4351515E+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 = 15405.51184395 -Hartree energ DENC = -20923.83637043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.79058789 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00207852 eigenvalues EBANDS = -1041.71998068 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1509.59395440 eV energy without entropy = 1509.59603291 energy(sigma->0) = 1509.59464724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1256652E+04 (-0.1178874E+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 = 15405.51184395 -Hartree energ DENC = -20923.83637043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.79058789 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03835032 eigenvalues EBANDS = -2298.41205761 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 252.94230630 eV energy without entropy = 252.90395599 energy(sigma->0) = 252.92952286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.6081209E+03 (-0.6042591E+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 = 15405.51184395 -Hartree energ DENC = -20923.83637043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.79058789 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01853465 eigenvalues EBANDS = -2906.51314847 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.17860023 eV energy without entropy = -355.19713488 energy(sigma->0) = -355.18477845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7809885E+02 (-0.7777417E+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 = 15405.51184395 -Hartree energ DENC = -20923.83637043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.79058789 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03344739 eigenvalues EBANDS = -2984.62691337 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.27745239 eV energy without entropy = -433.31089978 energy(sigma->0) = -433.28860152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.1840205E+01 (-0.1837182E+01) number of electron 184.0000040 magnetization augmentation part 8.2908471 magnetization Broyden mixing: rms(total) = 0.42613E+01 rms(broyden)= 0.42587E+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 = 15405.51184395 -Hartree energ DENC = -20923.83637043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.79058789 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03387985 eigenvalues EBANDS = -2986.46755105 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.11765761 eV energy without entropy = -435.15153746 energy(sigma->0) = -435.12895089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4591836E+02 (-0.1491864E+02) number of electron 184.0000034 magnetization augmentation part 6.4052885 magnetization Broyden mixing: rms(total) = 0.20821E+01 rms(broyden)= 0.20813E+01 rms(prec ) = 0.21197E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1511 1.1511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15405.51184395 -Hartree energ DENC = -21350.26888746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.12326247 PAW double counting = 10127.06203073 -9981.57168953 entropy T*S EENTRO = 0.04330023 eigenvalues EBANDS = -2534.34086454 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.19929856 eV energy without entropy = -389.24259879 energy(sigma->0) = -389.21373197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3456114E+01 (-0.1252192E+01) number of electron 184.0000035 magnetization augmentation part 6.1097913 magnetization Broyden mixing: rms(total) = 0.10377E+01 rms(broyden)= 0.10374E+01 rms(prec ) = 0.10625E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2892 1.2892 1.2892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15405.51184395 -Hartree energ DENC = -21490.35210395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.32926323 PAW double counting = 15045.46581982 -14900.70691598 entropy T*S EENTRO = 0.04949596 eigenvalues EBANDS = -2398.28229298 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.74318435 eV energy without entropy = -385.79268031 energy(sigma->0) = -385.75968301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1413748E+01 (-0.2328990E+00) number of electron 184.0000034 magnetization augmentation part 6.2048996 magnetization Broyden mixing: rms(total) = 0.42331E+00 rms(broyden)= 0.42327E+00 rms(prec ) = 0.44184E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4846 2.2951 1.0793 1.0793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15405.51184395 -Hartree energ DENC = -21561.08179708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.28933601 PAW double counting = 17252.85151702 -17108.31166892 entropy T*S EENTRO = 0.02762014 eigenvalues EBANDS = -2329.85799350 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.32943680 eV energy without entropy = -384.35705694 energy(sigma->0) = -384.33864351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5565714E+00 (-0.7969439E-01) number of electron 184.0000035 magnetization augmentation part 6.1769796 magnetization Broyden mixing: rms(total) = 0.12087E+00 rms(broyden)= 0.12059E+00 rms(prec ) = 0.14009E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3187 2.3115 1.0463 1.0463 0.8708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15405.51184395 -Hartree energ DENC = -21644.33060898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.56407216 PAW double counting = 18948.08590824 -18803.85372595 entropy T*S EENTRO = 0.03685104 eigenvalues EBANDS = -2250.02891141 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.77286537 eV energy without entropy = -383.80971641 energy(sigma->0) = -383.78514905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 380 total energy-change (2. order) : 0.4270151E-01 (-0.4500291E-01) number of electron 184.0000034 magnetization augmentation part 6.1667358 magnetization Broyden mixing: rms(total) = 0.78939E-01 rms(broyden)= 0.78693E-01 rms(prec ) = 0.95421E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2636 2.2615 1.4172 1.0357 1.0357 0.5679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15405.51184395 -Hartree energ DENC = -21659.76921683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.97302350 PAW double counting = 19000.04233255 -18855.78079283 entropy T*S EENTRO = 0.03127078 eigenvalues EBANDS = -2234.98033057 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.73016386 eV energy without entropy = -383.76143464 energy(sigma->0) = -383.74058746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.3234788E-01 (-0.2245289E-02) number of electron 184.0000033 magnetization augmentation part 6.1648272 magnetization Broyden mixing: rms(total) = 0.70673E-01 rms(broyden)= 0.70587E-01 rms(prec ) = 0.85597E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2784 2.0231 1.9680 1.0650 1.0650 0.7747 0.7747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15405.51184395 -Hartree energ DENC = -21674.42431040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.23799183 PAW double counting = 18995.73667178 -18851.41707138 entropy T*S EENTRO = 0.04323649 eigenvalues EBANDS = -2220.62788385 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69781599 eV energy without entropy = -383.74105248 energy(sigma->0) = -383.71222815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 412 total energy-change (2. order) : 0.8368774E-02 (-0.3185432E-01) number of electron 184.0000035 magnetization augmentation part 6.1617078 magnetization Broyden mixing: rms(total) = 0.11042E+00 rms(broyden)= 0.11008E+00 rms(prec ) = 0.12543E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1969 2.0694 2.0694 1.1498 1.1498 0.9684 0.7217 0.2496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15405.51184395 -Hartree energ DENC = -21691.60576712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.53527561 PAW double counting = 18977.63389047 -18833.26905890 entropy T*S EENTRO = 0.04321748 eigenvalues EBANDS = -2203.78055429 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68944721 eV energy without entropy = -383.73266469 energy(sigma->0) = -383.70385304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.8630382E-02 (-0.1826346E-01) number of electron 184.0000035 magnetization augmentation part 6.1619593 magnetization Broyden mixing: rms(total) = 0.11212E+00 rms(broyden)= 0.11180E+00 rms(prec ) = 0.12336E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1816 2.4458 2.4458 1.1366 1.1366 0.9979 0.5298 0.5298 0.2303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15405.51184395 -Hartree energ DENC = -21700.34088851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.69223746 PAW double counting = 18979.40763356 -18835.02346032 entropy T*S EENTRO = 0.04368440 eigenvalues EBANDS = -2195.21357295 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68081683 eV energy without entropy = -383.72450123 energy(sigma->0) = -383.69537830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.1941575E-01 (-0.9625024E-02) number of electron 184.0000035 magnetization augmentation part 6.1623782 magnetization Broyden mixing: rms(total) = 0.60002E-01 rms(broyden)= 0.59745E-01 rms(prec ) = 0.69431E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1827 2.6015 2.6015 1.0888 1.0888 0.9337 0.8838 0.6263 0.6263 0.1932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15405.51184395 -Hartree energ DENC = -21710.24570607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.83210585 PAW double counting = 18964.76479760 -18820.34844749 entropy T*S EENTRO = 0.04285790 eigenvalues EBANDS = -2185.46055841 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66140108 eV energy without entropy = -383.70425898 energy(sigma->0) = -383.67568705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1837671E-02 (-0.3394621E-02) number of electron 184.0000034 magnetization augmentation part 6.1602323 magnetization Broyden mixing: rms(total) = 0.23116E-01 rms(broyden)= 0.22781E-01 rms(prec ) = 0.30334E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2182 2.7114 2.7114 1.2237 1.2237 1.0747 1.0747 0.7081 0.6297 0.6297 0.1951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15405.51184395 -Hartree energ DENC = -21718.64543652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.94702272 PAW double counting = 18950.52110378 -18806.09340417 entropy T*S EENTRO = 0.04380603 eigenvalues EBANDS = -2177.18988013 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66323875 eV energy without entropy = -383.70704478 energy(sigma->0) = -383.67784076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.9024799E-02 (-0.5246138E-03) number of electron 184.0000034 magnetization augmentation part 6.1587360 magnetization Broyden mixing: rms(total) = 0.14889E-01 rms(broyden)= 0.14878E-01 rms(prec ) = 0.20897E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2670 3.4210 2.5123 1.4273 1.4273 1.0504 1.0504 0.9502 0.6257 0.6257 0.6525 0.1948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15405.51184395 -Hartree energ DENC = -21727.49057096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04807861 PAW double counting = 18944.19389176 -18799.76079054 entropy T*S EENTRO = 0.04505725 eigenvalues EBANDS = -2168.46147921 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67226355 eV energy without entropy = -383.71732080 energy(sigma->0) = -383.68728263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1013676E-01 (-0.5294482E-03) number of electron 184.0000034 magnetization augmentation part 6.1585787 magnetization Broyden mixing: rms(total) = 0.24075E-01 rms(broyden)= 0.23999E-01 rms(prec ) = 0.27516E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3116 3.7953 2.4346 1.9544 1.2478 1.0600 1.0600 1.0510 1.0510 0.6169 0.6169 0.6560 0.1948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15405.51184395 -Hartree energ DENC = -21736.26477140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12322058 PAW double counting = 18933.25986122 -18788.81833126 entropy T*S EENTRO = 0.04852063 eigenvalues EBANDS = -2159.78444962 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68240031 eV energy without entropy = -383.73092095 energy(sigma->0) = -383.69857386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.9499466E-02 (-0.1015674E-02) number of electron 184.0000034 magnetization augmentation part 6.1582898 magnetization Broyden mixing: rms(total) = 0.10369E-01 rms(broyden)= 0.10201E-01 rms(prec ) = 0.12757E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3401 4.5169 2.3486 2.3486 1.1114 1.1114 1.2067 1.0638 1.0638 0.6198 0.6198 0.7194 0.4958 0.1948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15405.51184395 -Hartree energ DENC = -21742.19982448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15965975 PAW double counting = 18931.57917898 -18787.13700925 entropy T*S EENTRO = 0.05049160 eigenvalues EBANDS = -2153.89794591 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69189978 eV energy without entropy = -383.74239137 energy(sigma->0) = -383.70873031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.5407635E-02 (-0.2174172E-03) number of electron 184.0000034 magnetization augmentation part 6.1583410 magnetization Broyden mixing: rms(total) = 0.95803E-02 rms(broyden)= 0.95646E-02 rms(prec ) = 0.11585E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2519 4.5254 2.3561 2.3561 1.2103 1.1054 1.1054 1.0639 1.0639 0.6198 0.6198 0.7093 0.4619 0.1948 0.1343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15405.51184395 -Hartree energ DENC = -21745.45222242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17205844 PAW double counting = 18928.91188108 -18784.46750522 entropy T*S EENTRO = 0.05338500 eigenvalues EBANDS = -2150.66845383 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69730741 eV energy without entropy = -383.75069241 energy(sigma->0) = -383.71510241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.7135669E-03 (-0.5882855E-04) number of electron 184.0000034 magnetization augmentation part 6.1582993 magnetization Broyden mixing: rms(total) = 0.90074E-02 rms(broyden)= 0.90046E-02 rms(prec ) = 0.11022E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2020 4.5247 2.3494 2.3494 1.2333 1.1111 1.1111 1.0524 1.0524 0.7292 0.6196 0.6196 0.5092 0.1948 0.2872 0.2872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15405.51184395 -Hartree energ DENC = -21745.63400479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17132490 PAW double counting = 18929.09126995 -18784.64695599 entropy T*S EENTRO = 0.05398155 eigenvalues EBANDS = -2150.48718615 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69802098 eV energy without entropy = -383.75200253 energy(sigma->0) = -383.71601483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 252 total energy-change (2. order) :-0.1127696E-03 (-0.1562793E-05) number of electron 184.0000034 magnetization augmentation part 6.1582927 magnetization Broyden mixing: rms(total) = 0.91645E-02 rms(broyden)= 0.91644E-02 rms(prec ) = 0.11157E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1608 4.5268 2.3406 2.3406 1.2481 1.1136 1.1136 1.0464 1.0464 0.7337 0.6196 0.6196 0.4930 0.4205 0.4205 0.1948 0.2958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15405.51184395 -Hartree energ DENC = -21745.65877103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17111930 PAW double counting = 18929.38542770 -18784.94102435 entropy T*S EENTRO = 0.05402227 eigenvalues EBANDS = -2150.46245719 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69813375 eV energy without entropy = -383.75215602 energy(sigma->0) = -383.71614117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.1119095E-03 (-0.5255896E-06) number of electron 184.0000034 magnetization augmentation part 6.1583379 magnetization Broyden mixing: rms(total) = 0.90615E-02 rms(broyden)= 0.90614E-02 rms(prec ) = 0.11057E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3589 4.4241 2.0969 2.0969 2.2470 2.2470 1.4500 1.0946 1.0946 1.0502 1.0502 0.6204 0.6204 0.7293 0.7293 0.7599 0.5953 0.1948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15405.51184395 -Hartree energ DENC = -21745.67573170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17020751 PAW double counting = 18929.12144101 -18784.67681561 entropy T*S EENTRO = 0.05410863 eigenvalues EBANDS = -2150.44500505 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69824566 eV energy without entropy = -383.75235429 energy(sigma->0) = -383.71628187 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.8136752E-02 (-0.5344782E-03) number of electron 184.0000034 magnetization augmentation part 6.1586382 magnetization Broyden mixing: rms(total) = 0.30382E-01 rms(broyden)= 0.30351E-01 rms(prec ) = 0.32056E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3397 5.2957 2.4897 2.4897 1.8079 1.8079 1.2220 1.2220 1.1224 1.1224 0.8151 0.8151 0.7012 0.7012 0.6197 0.6197 0.1948 0.5600 0.5083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15405.51184395 -Hartree energ DENC = -21747.46564997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15806727 PAW double counting = 18932.79900213 -18788.35265376 entropy T*S EENTRO = 0.05592472 eigenvalues EBANDS = -2148.65462234 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70638241 eV energy without entropy = -383.76230713 energy(sigma->0) = -383.72502398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7735483E-03 (-0.1396229E-03) number of electron 184.0000034 magnetization augmentation part 6.1588957 magnetization Broyden mixing: rms(total) = 0.21221E-01 rms(broyden)= 0.21217E-01 rms(prec ) = 0.22042E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2797 5.3229 2.5053 2.5053 1.7265 1.7265 1.1915 1.1915 1.1206 1.1206 0.8068 0.8068 0.6311 0.6311 0.6181 0.6181 0.1948 0.5683 0.5140 0.5140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15405.51184395 -Hartree energ DENC = -21748.77010578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16579872 PAW double counting = 18932.38170952 -18787.93508586 entropy T*S EENTRO = 0.05664651 eigenvalues EBANDS = -2147.35966861 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70715596 eV energy without entropy = -383.76380247 energy(sigma->0) = -383.72603813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.4434068E-03 (-0.2659045E-04) number of electron 184.0000034 magnetization augmentation part 6.1585877 magnetization Broyden mixing: rms(total) = 0.17312E-01 rms(broyden)= 0.17310E-01 rms(prec ) = 0.17981E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3158 5.9143 2.7442 2.4757 1.6326 1.6326 0.7968 0.7968 1.1947 1.1947 1.1776 1.1776 0.8433 0.8433 0.6195 0.6195 0.6778 0.6778 0.1948 0.5977 0.5053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15405.51184395 -Hartree energ DENC = -21748.90430779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16695322 PAW double counting = 18933.27983628 -18788.83358511 entropy T*S EENTRO = 0.05698057 eigenvalues EBANDS = -2147.22702608 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70759937 eV energy without entropy = -383.76457994 energy(sigma->0) = -383.72659289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2774341E-02 (-0.7325642E-04) number of electron 184.0000034 magnetization augmentation part 6.1586469 magnetization Broyden mixing: rms(total) = 0.21103E-01 rms(broyden)= 0.21094E-01 rms(prec ) = 0.22516E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3269 6.0110 2.5703 2.5703 1.3316 1.3316 1.5052 1.5052 1.3932 1.3932 1.0856 1.0856 0.8307 0.8307 0.7236 0.7236 0.6187 0.6187 0.6084 0.1948 0.4660 0.4660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15405.51184395 -Hartree energ DENC = -21749.78342826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16526376 PAW double counting = 18934.75559417 -18790.30877751 entropy T*S EENTRO = 0.05724761 eigenvalues EBANDS = -2146.34982303 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71037371 eV energy without entropy = -383.76762132 energy(sigma->0) = -383.72945625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2529408E-03 (-0.1956453E-03) number of electron 184.0000034 magnetization augmentation part 6.1583886 magnetization Broyden mixing: rms(total) = 0.98628E-02 rms(broyden)= 0.98194E-02 rms(prec ) = 0.10451E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3189 6.2171 2.7215 2.5757 1.4012 1.4012 1.4601 1.4601 1.5973 1.3496 1.1183 1.1183 0.8147 0.8147 0.7760 0.7760 0.6187 0.6187 0.1948 0.5553 0.5553 0.4355 0.4355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15405.51184395 -Hartree energ DENC = -21749.91903210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16905247 PAW double counting = 18934.61872426 -18790.17209113 entropy T*S EENTRO = 0.05871000 eigenvalues EBANDS = -2146.21903381 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71012077 eV energy without entropy = -383.76883076 energy(sigma->0) = -383.72969077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1563340E-02 (-0.3378887E-04) number of electron 184.0000034 magnetization augmentation part 6.1582257 magnetization Broyden mixing: rms(total) = 0.74465E-02 rms(broyden)= 0.74382E-02 rms(prec ) = 0.80751E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3076 6.2829 2.8004 2.5101 1.4143 1.4143 1.8256 1.4348 1.4348 0.6292 1.1527 1.1527 1.1006 0.8619 0.8619 0.8164 0.8164 0.6191 0.6191 0.6423 0.6423 0.1948 0.4237 0.4237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15405.51184395 -Hartree energ DENC = -21750.33674877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16869769 PAW double counting = 18936.28576772 -18791.83930600 entropy T*S EENTRO = 0.05988732 eigenvalues EBANDS = -2145.80353160 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71168411 eV energy without entropy = -383.77157143 energy(sigma->0) = -383.73164655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.4074513E-04 (-0.1300039E-04) number of electron 184.0000034 magnetization augmentation part 6.1581810 magnetization Broyden mixing: rms(total) = 0.78051E-02 rms(broyden)= 0.78019E-02 rms(prec ) = 0.85101E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3606 6.5867 2.0726 2.9828 2.3488 2.3488 1.4203 1.4203 1.3053 1.3053 1.0792 1.0792 1.0699 0.9178 0.9178 0.6194 0.6194 0.7515 0.7515 0.7099 0.7099 0.6146 0.1948 0.4136 0.4136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15405.51184395 -Hartree energ DENC = -21750.22155835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16731729 PAW double counting = 18936.24066795 -18791.79366673 entropy T*S EENTRO = 0.05943706 eigenvalues EBANDS = -2145.91747162 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71172485 eV energy without entropy = -383.77116191 energy(sigma->0) = -383.73153720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 380 total energy-change (2. order) :-0.1791404E-03 (-0.3041689E-04) number of electron 184.0000034 magnetization augmentation part 6.1580732 magnetization Broyden mixing: rms(total) = 0.90233E-02 rms(broyden)= 0.90207E-02 rms(prec ) = 0.96481E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3969 6.6397 3.6817 3.0457 2.2472 2.2472 1.4795 1.4795 1.1930 1.1930 1.1119 1.0612 1.0612 0.8331 0.8331 0.7961 0.7961 0.6195 0.6195 0.8752 0.7658 0.6488 0.6488 0.1948 0.4252 0.4252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15405.51184395 -Hartree energ DENC = -21750.05831892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16528969 PAW double counting = 18936.71564573 -18792.26760328 entropy T*S EENTRO = 0.05776789 eigenvalues EBANDS = -2146.07823465 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71190399 eV energy without entropy = -383.76967189 energy(sigma->0) = -383.73115996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) : 0.2406586E-03 (-0.3883818E-04) number of electron 184.0000034 magnetization augmentation part 6.1578453 magnetization Broyden mixing: rms(total) = 0.94492E-02 rms(broyden)= 0.94427E-02 rms(prec ) = 0.10547E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3529 6.6592 3.8510 3.0644 2.2305 2.2305 1.4824 1.4824 1.1927 1.1927 1.1145 1.0625 1.0625 0.8025 0.8025 0.8824 0.7980 0.7980 0.6194 0.6194 0.7492 0.6504 0.6504 0.1948 0.4272 0.4272 0.1285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15405.51184395 -Hartree energ DENC = -21749.75687616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16550661 PAW double counting = 18936.72855962 -18792.28047914 entropy T*S EENTRO = 0.05656946 eigenvalues EBANDS = -2146.37849326 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71166333 eV energy without entropy = -383.76823280 energy(sigma->0) = -383.73051982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.3379520E-05 (-0.1724429E-04) number of electron 184.0000034 magnetization augmentation part 6.1578480 magnetization Broyden mixing: rms(total) = 0.10379E-01 rms(broyden)= 0.10378E-01 rms(prec ) = 0.11458E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3106 6.6873 3.8600 3.0895 2.2379 2.2379 1.4812 1.4812 1.1973 1.1973 1.1306 1.0600 1.0600 0.8024 0.8024 0.8644 0.7807 0.7807 0.6197 0.6197 0.7468 0.6332 0.6332 0.1948 0.4271 0.4271 0.1666 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15405.51184395 -Hartree energ DENC = -21749.73815689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16552766 PAW double counting = 18936.73669677 -18792.28863080 entropy T*S EENTRO = 0.05647242 eigenvalues EBANDS = -2146.39712542 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71166671 eV energy without entropy = -383.76813914 energy(sigma->0) = -383.73049085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) : 0.3065449E-04 (-0.3226998E-06) number of electron 184.0000034 magnetization augmentation part 6.1578659 magnetization Broyden mixing: rms(total) = 0.10337E-01 rms(broyden)= 0.10337E-01 rms(prec ) = 0.11397E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3774 7.0617 4.3842 3.3145 2.3731 2.3731 1.4543 1.4543 0.9837 0.9837 1.0422 1.0422 1.1209 1.1209 1.0878 1.0878 0.9932 0.6194 0.6194 0.7166 0.7166 0.7486 0.7486 0.3611 0.6070 0.1948 0.5181 0.4195 0.4195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15405.51184395 -Hartree energ DENC = -21749.74364062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16545936 PAW double counting = 18936.83505466 -18792.38702585 entropy T*S EENTRO = 0.05647786 eigenvalues EBANDS = -2146.39151100 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71163606 eV energy without entropy = -383.76811392 energy(sigma->0) = -383.73046201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 331 total energy-change (2. order) :-0.1803229E-02 (-0.5620044E-04) number of electron 184.0000034 magnetization augmentation part 6.1578900 magnetization Broyden mixing: rms(total) = 0.12276E-01 rms(broyden)= 0.12273E-01 rms(prec ) = 0.13068E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3869 7.3569 4.2684 3.5188 2.3055 2.3055 1.4326 1.4326 1.1113 1.1113 1.2903 1.2903 1.2530 1.0801 1.0801 0.4292 1.0146 0.9497 0.9497 0.6194 0.6194 0.7348 0.7348 0.1948 0.6797 0.6153 0.6153 0.4206 0.4206 0.3847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15405.51184395 -Hartree energ DENC = -21749.83620684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16170000 PAW double counting = 18937.64962114 -18793.20003035 entropy T*S EENTRO = 0.05562138 eigenvalues EBANDS = -2146.29769416 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71343929 eV energy without entropy = -383.76906066 energy(sigma->0) = -383.73197975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1454922E-02 (-0.7548754E-04) number of electron 184.0000034 magnetization augmentation part 6.1579243 magnetization Broyden mixing: rms(total) = 0.16141E-01 rms(broyden)= 0.16139E-01 rms(prec ) = 0.16674E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3471 7.4032 4.0767 3.5612 2.3358 2.3358 1.4298 1.4298 1.1050 1.1050 1.3179 1.2527 1.2527 1.1087 1.1087 0.4438 0.9780 0.9414 0.9414 0.6195 0.6195 0.7280 0.7280 0.6913 0.5928 0.5928 0.1948 0.4213 0.4213 0.3374 0.3374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15405.51184395 -Hartree energ DENC = -21750.00981754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15868142 PAW double counting = 18936.36530845 -18791.91465784 entropy T*S EENTRO = 0.05519729 eigenvalues EBANDS = -2146.12315554 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71489421 eV energy without entropy = -383.77009150 energy(sigma->0) = -383.73329331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.2184420E-03 (-0.6052230E-05) number of electron 184.0000034 magnetization augmentation part 6.1579455 magnetization Broyden mixing: rms(total) = 0.16574E-01 rms(broyden)= 0.16573E-01 rms(prec ) = 0.17051E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3355 7.5477 3.6492 3.6723 2.3586 2.3586 1.4247 1.4247 1.0684 1.0684 1.3907 1.3907 1.0451 1.0451 1.0951 1.0951 0.4649 0.9495 0.9495 0.6574 0.6574 0.6194 0.6194 0.7344 0.7344 0.1948 0.6669 0.6304 0.6304 0.4203 0.4203 0.4179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15405.51184395 -Hartree energ DENC = -21750.12700280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15857354 PAW double counting = 18936.36006838 -18791.90920584 entropy T*S EENTRO = 0.05545031 eigenvalues EBANDS = -2146.00654578 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71511265 eV energy without entropy = -383.77056296 energy(sigma->0) = -383.73359609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.2184896E-03 (-0.4417843E-05) number of electron 184.0000034 magnetization augmentation part 6.1580464 magnetization Broyden mixing: rms(total) = 0.17080E-01 rms(broyden)= 0.17080E-01 rms(prec ) = 0.17515E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3560 7.6375 2.5063 3.4014 2.5895 2.3083 2.3083 1.4470 1.4470 1.4680 1.4680 1.1569 1.1569 0.4784 1.2034 1.2034 1.0227 1.0227 0.9145 0.9145 0.9309 0.6194 0.6194 0.1948 0.7143 0.7143 0.6632 0.6632 0.7097 0.6224 0.4202 0.4202 0.4461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15405.51184395 -Hartree energ DENC = -21750.30697530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15819400 PAW double counting = 18936.69460911 -18792.24356245 entropy T*S EENTRO = 0.05596789 eigenvalues EBANDS = -2145.82711394 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71533114 eV energy without entropy = -383.77129904 energy(sigma->0) = -383.73398711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.8025071E-04 (-0.3239555E-04) number of electron 184.0000034 magnetization augmentation part 6.1582714 magnetization Broyden mixing: rms(total) = 0.18662E-01 rms(broyden)= 0.18660E-01 rms(prec ) = 0.19174E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3180 7.6589 2.5682 3.4592 2.5764 2.2810 2.2810 1.4397 1.4397 1.4199 1.4199 1.1545 1.1545 0.4775 1.1874 1.1874 1.0250 1.0250 0.9112 0.9112 0.9424 0.6194 0.6194 0.7157 0.7157 0.7141 0.6718 0.6718 0.6224 0.1948 0.1446 0.4202 0.4202 0.4446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15405.51184395 -Hartree energ DENC = -21750.80621340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15951213 PAW double counting = 18937.38930950 -18792.93835672 entropy T*S EENTRO = 0.05840826 eigenvalues EBANDS = -2145.33162071 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71541139 eV energy without entropy = -383.77381965 energy(sigma->0) = -383.73488081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.4855430E-04 (-0.3019057E-04) number of electron 184.0000034 magnetization augmentation part 6.1582298 magnetization Broyden mixing: rms(total) = 0.17781E-01 rms(broyden)= 0.17781E-01 rms(prec ) = 0.18263E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2852 7.6631 3.3752 2.5389 2.5807 2.3225 2.3225 1.4418 1.4418 1.4344 1.4344 1.1619 1.1619 1.1946 1.1946 0.4783 1.0286 1.0286 0.9070 0.9070 0.9348 0.6194 0.6194 0.7133 0.7133 0.7121 0.6731 0.6731 0.6228 0.1948 0.4202 0.4202 0.4445 0.1594 0.1594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15405.51184395 -Hartree energ DENC = -21750.84969962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15970766 PAW double counting = 18937.48202632 -18793.03097862 entropy T*S EENTRO = 0.05862146 eigenvalues EBANDS = -2145.28868668 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71545995 eV energy without entropy = -383.77408141 energy(sigma->0) = -383.73500043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.8402728E-04 (-0.1915836E-05) number of electron 184.0000034 magnetization augmentation part 6.1582451 magnetization Broyden mixing: rms(total) = 0.18859E-01 rms(broyden)= 0.18859E-01 rms(prec ) = 0.19417E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3293 7.8200 3.5751 2.3345 2.6071 2.3475 2.3475 1.4766 1.4766 1.5153 1.5153 1.2524 1.2524 1.3657 0.4799 0.9748 0.9748 1.0995 1.0995 0.9346 0.9346 1.0068 1.0068 0.6194 0.6194 0.7308 0.7308 0.6895 0.6895 0.7087 0.6232 0.1948 0.4202 0.4202 0.4435 0.2396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15405.51184395 -Hartree energ DENC = -21750.91760971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16014551 PAW double counting = 18937.39221834 -18792.94090142 entropy T*S EENTRO = 0.05893282 eigenvalues EBANDS = -2145.22187905 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71554397 eV energy without entropy = -383.77447679 energy(sigma->0) = -383.73518825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.5433017E-03 (-0.1845207E-04) number of electron 184.0000034 magnetization augmentation part 6.1583940 magnetization Broyden mixing: rms(total) = 0.24085E-01 rms(broyden)= 0.24085E-01 rms(prec ) = 0.24688E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3064 7.8183 3.5059 2.3014 2.5901 2.4355 2.4355 1.4718 1.4718 1.5442 1.5442 1.3430 1.3430 1.3195 0.4799 1.0170 1.0170 1.1016 1.1016 0.9356 0.9356 1.0136 1.0136 0.6194 0.6194 0.7278 0.7278 0.6870 0.6870 0.7022 0.6242 0.4202 0.4202 0.1948 0.4433 0.2081 0.2081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15405.51184395 -Hartree energ DENC = -21751.13699612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15868636 PAW double counting = 18937.71759398 -18793.26472042 entropy T*S EENTRO = 0.05928281 eigenvalues EBANDS = -2145.00348344 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71608728 eV energy without entropy = -383.77537009 energy(sigma->0) = -383.73584821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.2094667E-03 (-0.8930066E-05) number of electron 184.0000034 magnetization augmentation part 6.1584614 magnetization Broyden mixing: rms(total) = 0.27934E-01 rms(broyden)= 0.27934E-01 rms(prec ) = 0.28585E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2870 7.8146 2.3516 3.4631 2.5980 2.5141 2.5141 1.4718 1.4718 1.4873 1.4873 1.2742 1.2742 0.4939 0.4823 1.0196 1.0196 1.2838 1.1144 1.1144 0.9323 0.9323 1.0121 1.0121 0.6194 0.6194 0.7268 0.7268 0.6898 0.6898 0.6985 0.6252 0.1948 0.4202 0.4202 0.4432 0.2674 0.3399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15405.51184395 -Hartree energ DENC = -21751.38181156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15903411 PAW double counting = 18938.07584286 -18793.62217990 entropy T*S EENTRO = 0.05994729 eigenvalues EBANDS = -2144.76067909 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71629674 eV energy without entropy = -383.77624403 energy(sigma->0) = -383.73627917 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 299 total energy-change (2. order) : 0.1118654E-04 (-0.2478381E-05) number of electron 184.0000034 magnetization augmentation part 6.1582988 magnetization Broyden mixing: rms(total) = 0.27066E-01 rms(broyden)= 0.27066E-01 rms(prec ) = 0.27706E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2863 7.8525 2.5053 3.4451 2.6348 2.6348 2.5614 1.2390 1.4637 1.4637 1.4335 1.4335 0.4800 1.1485 1.1485 1.2798 1.1977 1.1977 1.0692 1.0692 1.0210 1.0210 0.9379 0.9379 0.6194 0.6194 0.7293 0.7293 0.6833 0.6833 0.6904 0.6238 0.4202 0.4202 0.1948 0.4460 0.4055 0.1744 0.2641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15405.51184395 -Hartree energ DENC = -21751.33560042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15892786 PAW double counting = 18937.94701796 -18793.49344980 entropy T*S EENTRO = 0.05976783 eigenvalues EBANDS = -2144.80649853 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71628556 eV energy without entropy = -383.77605339 energy(sigma->0) = -383.73620817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.4121865E-05 (-0.4295250E-06) number of electron 184.0000034 magnetization augmentation part 6.1582988 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15405.51184395 -Hartree energ DENC = -21751.24598287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15848432 PAW double counting = 18937.45234487 -18792.99882677 entropy T*S EENTRO = 0.05939351 eigenvalues EBANDS = -2144.89525227 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71628968 eV energy without entropy = -383.77568318 energy(sigma->0) = -383.73608751 -------------------------------------------------------------------------------------------------------- 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 -57.2834 2 -57.3047 3 -57.3947 4 -57.9075 5 -57.8217 6 -58.2437 7 -92.9084 8 -92.9708 9 -93.2040 10 -93.0415 11 -93.0076 12 -93.5177 13 -93.8042 14 -93.3440 15 -93.0277 16 -93.0383 17 -79.2269 18 -79.7379 19 -79.9257 20 -79.5474 21 -79.9903 22 -80.0517 23 -80.7584 24 -80.4945 25 -72.1775 26 -72.3837 27 -72.5305 28 -72.0847 29 -72.4488 30 -72.4985 31 -41.3594 32 -41.2710 33 -43.2756 34 -41.0982 35 -41.0583 36 -41.1115 37 -41.2161 38 -41.1964 39 -41.1958 40 -44.2387 41 -43.7702 42 -39.9621 43 -39.8739 44 -40.0500 45 -40.0376 46 -39.9599 47 -40.0241 48 -43.0966 49 -43.1171 50 -43.2355 51 -43.2484 52 -42.0017 53 -41.9264 54 -43.8662 55 -41.6100 56 -41.5784 57 -41.6537 58 -42.0575 59 -42.0276 60 -42.0040 61 -45.0635 62 -44.9200 63 -40.1169 64 -40.0688 65 -40.0969 66 -40.0576 67 -39.9929 68 -39.9492 69 -43.2242 70 -43.1920 71 -43.2149 72 -43.2329 E-fermi : -5.4089 XC(G=0): -1.0597 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.2797 2.00000 2 -24.7538 2.00000 3 -24.4911 2.00000 4 -24.4145 2.00000 5 -24.0009 2.00000 6 -23.9593 2.00000 7 -23.8102 2.00000 8 -23.4482 2.00000 9 -20.7181 2.00000 10 -20.7166 2.00000 11 -20.5640 2.00000 12 -20.5384 2.00000 13 -19.7494 2.00000 14 -19.7439 2.00000 15 -17.5229 2.00000 16 -17.0503 2.00000 17 -16.8219 2.00000 18 -16.6425 2.00000 19 -16.3419 2.00000 20 -16.0217 2.00000 21 -14.0630 2.00000 22 -13.6735 2.00000 23 -13.5595 2.00000 24 -12.9648 2.00000 25 -12.9451 2.00000 26 -12.8253 2.00000 27 -12.7783 2.00000 28 -12.5472 2.00000 29 -12.2861 2.00000 30 -11.9770 2.00000 31 -11.7898 2.00000 32 -11.6588 2.00000 33 -11.6458 2.00000 34 -11.6106 2.00000 35 -11.5177 2.00000 36 -11.5059 2.00000 37 -10.8332 2.00000 38 -10.5223 2.00000 39 -10.4710 2.00000 40 -10.2837 2.00000 41 -10.0801 2.00000 42 -9.9561 2.00000 43 -9.8376 2.00000 44 -9.8018 2.00000 45 -9.7588 2.00000 46 -9.6904 2.00000 47 -9.6345 2.00000 48 -9.5776 2.00000 49 -9.4249 2.00000 50 -9.4067 2.00000 51 -9.3628 2.00000 52 -9.2722 2.00000 53 -9.1678 2.00000 54 -9.0737 2.00000 55 -9.0522 2.00000 56 -8.9677 2.00000 57 -8.8240 2.00000 58 -8.7589 2.00000 59 -8.7341 2.00000 60 -8.6022 2.00000 61 -8.5847 2.00000 62 -8.4388 2.00000 63 -8.3219 2.00000 64 -8.2682 2.00000 65 -8.2115 2.00000 66 -8.1255 2.00000 67 -8.1096 2.00000 68 -7.9162 2.00000 69 -7.7809 2.00000 70 -7.6594 2.00000 71 -7.5568 2.00000 72 -7.5150 2.00000 73 -7.4867 2.00000 74 -7.4086 2.00000 75 -7.3987 2.00000 76 -7.3186 2.00000 77 -7.1132 2.00000 78 -7.1054 2.00000 79 -6.9642 2.00000 80 -6.9606 2.00000 81 -6.8122 2.00000 82 -6.6292 2.00000 83 -6.5090 2.00000 84 -6.3561 2.00000 85 -6.2915 2.00000 86 -6.2538 2.00000 87 -6.2072 2.00000 88 -5.7592 2.03272 89 -5.6321 2.06671 90 -5.6071 2.04828 91 -5.5696 1.98182 92 -5.5360 1.87047 93 -1.0126 -0.00000 94 -0.5434 -0.00000 95 -0.4687 -0.00000 96 -0.3812 -0.00000 97 -0.3549 -0.00000 98 -0.2169 -0.00000 99 -0.1135 -0.00000 100 0.0989 0.00000 101 0.1592 0.00000 102 0.1931 0.00000 103 0.2458 0.00000 104 0.2693 0.00000 105 0.3516 0.00000 106 0.3845 0.00000 107 0.3869 0.00000 108 0.4651 0.00000 109 0.4916 0.00000 110 0.4950 0.00000 111 0.5559 0.00000 112 0.5623 0.00000 113 0.6093 0.00000 114 0.6410 0.00000 115 0.6979 0.00000 116 0.7092 0.00000 117 0.7255 0.00000 118 0.7511 0.00000 119 0.7966 0.00000 120 0.8684 0.00000 121 0.8829 0.00000 122 0.9021 0.00000 123 0.9289 0.00000 124 0.9495 0.00000 125 0.9927 0.00000 126 1.0174 0.00000 127 1.0243 0.00000 128 1.0454 0.00000 129 1.0768 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 10.161 13.511 0.001 -0.003 -0.001 -0.002 0.010 0.005 13.511 17.965 0.001 -0.004 -0.002 -0.003 0.013 0.006 0.001 0.001 -4.301 -0.002 0.001 8.417 0.004 -0.002 -0.003 -0.004 -0.002 -4.296 -0.002 0.004 8.408 0.004 -0.001 -0.002 0.001 -0.002 -4.295 -0.002 0.004 8.405 -0.002 -0.003 8.417 0.004 -0.002 -18.605 -0.008 0.004 0.010 0.013 0.004 8.408 0.004 -0.008 -18.588 -0.007 0.005 0.006 -0.002 0.004 8.405 0.004 -0.007 -18.583 total augmentation occupancy for first ion, spin component: 1 7.235 -3.061 0.059 -0.175 -0.108 0.008 -0.027 -0.017 -3.061 1.320 -0.043 0.141 0.081 -0.004 0.015 0.009 0.059 -0.043 1.593 -0.002 0.001 0.139 0.005 -0.003 -0.175 0.141 -0.002 1.600 -0.008 0.005 0.129 0.003 -0.108 0.081 0.001 -0.008 1.599 -0.003 0.003 0.126 0.008 -0.004 0.139 0.005 -0.003 0.012 0.001 -0.000 -0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.001 -0.017 0.009 -0.003 0.003 0.126 -0.000 0.001 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 4856.19456 5105.65838 5443.64643 2072.52915 920.24697 -2143.45063 Hartree 6624.25159 7178.33740 7949.45303 1796.20594 749.32009 -1964.95909 E(xc) -723.03186 -723.73611 -724.91728 0.68696 0.41237 -0.18695 Local -13414.50292-14260.94161-15429.41646 -3841.09927 -1642.47249 4113.38725 n-local -64.78826 -63.13308 -66.70989 0.86608 0.54286 0.55435 augment 8.18070 9.85454 13.62620 -1.50664 -1.08213 -0.18253 Kinetic 2689.21712 2729.94781 2789.99918 -27.85815 -26.60272 -4.97521 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.7163145 -11.2499192 -11.5560473 -0.1759201 0.3649589 0.1871975 in kB -2.0857348 -2.0027073 -2.0572041 -0.0313172 0.0649699 0.0333248 external PRESSURE = -2.0485487 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 ----------------------------------------------------------------------------------------------- 0.107E+03 -.272E+02 0.114E+03 -.106E+03 0.265E+02 -.111E+03 -.145E+01 0.663E+00 -.310E+01 -.138E-01 0.505E-02 -.208E-01 -.680E+01 0.156E+03 -.726E+02 0.568E+01 -.153E+03 0.717E+02 0.110E+01 -.299E+01 0.888E+00 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0.284E+02 -.291E+01 -.575E+01 -.326E+01 0.310E-02 0.452E-02 0.550E-03 -.468E+02 0.524E+01 0.875E+02 0.475E+02 -.487E+01 -.946E+02 -.680E+00 -.364E+00 0.718E+01 0.139E-02 0.105E-02 -.471E-02 0.580E+02 -.415E+01 0.622E+02 -.628E+02 0.739E+01 -.665E+02 0.480E+01 -.323E+01 0.426E+01 0.159E-01 -.136E-01 0.158E-01 -.322E+02 0.785E+02 0.511E+02 0.359E+02 -.836E+02 -.547E+02 -.365E+01 0.509E+01 0.354E+01 -.159E-01 0.174E-01 0.133E-01 ----------------------------------------------------------------------------------------------- -.103E+03 -.621E+02 0.582E+01 -.362E-12 0.270E-12 -.128E-12 0.103E+03 0.623E+02 -.571E+01 -.158E+00 -.843E-01 -.968E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.74684 10.93129 6.20968 -0.020940 -0.009026 0.011319 10.60773 8.69675 8.39161 -0.026998 0.012778 -0.012469 13.53191 9.54157 5.92751 -0.002413 0.002588 0.005302 18.97827 12.91975 5.23479 -0.004549 0.017668 0.003977 18.01549 11.03379 7.51983 -0.007213 0.006330 0.005273 19.35641 15.03014 7.53985 -0.002767 0.000956 0.003972 10.04236 10.40183 7.87006 0.153784 0.048055 0.031422 12.59579 11.14726 6.14635 0.036089 0.001611 0.007160 6.88200 10.45714 8.38237 0.083333 0.140127 -0.057451 5.62125 8.73020 10.50752 0.052343 -0.044564 0.054672 6.30853 7.54097 7.76986 0.028977 -0.057443 -0.000807 17.68489 11.66975 5.79499 -0.001086 -0.031431 -0.017020 18.80956 14.68979 5.78294 -0.007451 -0.024520 -0.001877 17.52032 9.17393 3.69328 0.033170 -0.073088 0.020294 16.58853 6.48311 4.68994 0.112577 0.147635 0.131065 19.53330 7.10599 4.71986 0.110885 0.039540 -0.098387 10.43862 11.53765 9.00916 -0.004571 -0.028781 -0.036052 8.39516 10.37463 7.76119 -0.165201 -0.013192 0.015207 12.98570 11.83913 7.63290 -0.042217 -0.022334 -0.012117 12.99537 12.17866 4.90536 -0.048204 -0.004831 0.015890 16.17425 12.37516 5.70668 -0.004988 0.030073 -0.007283 17.71221 10.37783 4.78926 -0.004237 0.042492 0.029849 17.16441 14.98595 5.61162 -0.007498 0.010301 0.005886 19.64108 15.67756 4.73403 -0.009564 0.001173 -0.007966 6.29396 8.89639 8.89488 -0.018398 -0.051434 0.008778 6.12699 7.96207 6.11267 -0.004796 0.006122 0.002907 4.10876 9.51113 10.81103 0.005884 -0.009285 -0.007059 17.89587 7.61098 4.33916 -0.096463 -0.021403 -0.038038 20.76509 8.02971 3.95128 -0.039689 -0.029279 0.055553 15.87017 5.62188 3.38592 -0.037131 -0.024584 -0.069810 10.44583 10.21571 5.42618 0.016773 0.006297 0.002241 10.27787 11.89753 5.95327 0.016423 -0.013182 -0.000335 11.33647 11.90117 8.86857 -0.019953 -0.010020 0.001815 10.34810 7.92525 7.65133 0.001521 -0.000493 0.006555 10.13671 8.41807 9.34625 -0.001756 0.000092 -0.006617 11.69725 8.67127 8.54191 -0.012503 0.000600 -0.000332 14.61572 9.72928 5.88330 -0.004713 -0.008113 0.006321 13.24561 9.05399 4.98299 0.005995 -0.005371 0.004817 13.34434 8.83177 6.74609 0.001037 -0.000922 -0.001050 13.90309 12.14255 7.72617 0.037267 0.008283 0.005365 13.95313 12.24363 4.73659 0.053268 -0.000098 0.014167 6.83107 11.34195 9.58753 -0.004980 -0.014878 -0.016567 6.01291 11.01951 7.30773 0.005444 -0.013664 0.017569 5.42003 7.26753 10.72232 0.004244 0.023806 -0.009118 6.56827 9.31255 11.49898 0.001186 -0.000842 -0.018446 7.60722 6.80782 7.85788 -0.020128 0.015086 0.006577 5.17991 6.64937 8.17054 0.001930 0.013591 -0.003032 6.93746 8.25653 5.57362 0.015935 0.001602 -0.012937 5.28800 8.43262 5.78211 -0.017193 0.011862 -0.013621 4.08432 10.50299 11.03611 0.003035 0.047950 0.012048 3.26671 9.23379 10.31108 -0.031471 -0.010720 -0.015085 19.98025 12.55183 5.51527 -0.006176 -0.004280 -0.000571 18.95507 12.93656 4.13003 -0.005232 -0.002365 -0.000801 16.23536 13.35696 5.63749 -0.006584 -0.031674 0.000218 18.97883 10.50250 7.56323 -0.007013 0.002578 0.000725 17.23224 10.32351 7.82530 -0.007483 0.003069 0.001849 18.04188 11.84559 8.26243 -0.010000 0.003958 -0.002505 19.19904 16.08557 7.81290 -0.000781 -0.000275 0.001224 20.42396 14.80165 7.68051 0.000211 -0.003178 -0.001692 18.78668 14.41913 8.25591 -0.002000 -0.002378 0.000589 16.85400 15.90387 5.56593 -0.002164 -0.007634 0.000850 20.18150 16.38946 5.10880 0.000954 0.001529 0.002642 16.09065 9.13263 3.26323 -0.014568 -0.000145 -0.005620 18.39493 9.49539 2.53006 -0.002141 0.003648 -0.008455 17.18660 5.46917 5.60801 -0.007979 -0.023461 -0.006440 15.48469 7.23878 5.34134 -0.017993 -0.023751 -0.009198 19.81065 7.22820 6.18176 0.002056 0.003074 0.021030 19.64899 5.67780 4.29710 -0.012868 -0.001045 0.012689 21.16341 8.84587 4.40527 -0.012841 0.002964 -0.005278 20.85282 8.08854 2.94069 -0.001002 -0.001074 0.008332 15.20224 6.08614 2.77420 -0.009211 -0.006170 -0.008180 16.39305 4.91271 2.87770 0.010785 -0.026507 -0.023928 ----------------------------------------------------------------------------------- total drift: 0.014923 0.090040 0.008387 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.7162896775 eV energy without entropy= -383.7756831841 energy(sigma->0) = -383.73608751 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.497 0.013 2.181 2 0.673 1.508 0.017 2.198 3 0.672 1.505 0.017 2.194 4 0.671 1.493 0.013 2.177 5 0.672 1.505 0.017 2.194 6 0.671 1.505 0.017 2.193 7 0.666 0.957 0.333 1.956 8 0.673 0.960 0.316 1.948 9 0.673 0.965 0.275 1.913 10 0.679 0.982 0.235 1.896 11 0.680 0.981 0.236 1.896 12 0.664 0.955 0.334 1.953 13 0.672 0.959 0.317 1.948 14 0.671 0.965 0.279 1.915 15 0.679 0.984 0.237 1.900 16 0.679 0.979 0.239 1.896 17 1.245 2.954 0.011 4.209 18 1.233 2.979 0.004 4.216 19 1.244 2.948 0.010 4.202 20 1.246 2.942 0.011 4.199 21 1.243 2.946 0.010 4.200 22 1.230 2.989 0.004 4.223 23 1.241 2.955 0.010 4.206 24 1.245 2.944 0.010 4.200 25 0.976 2.183 0.006 3.165 26 0.962 2.237 0.014 3.213 27 0.964 2.226 0.014 3.204 28 0.974 2.196 0.006 3.176 29 0.958 2.246 0.014 3.218 30 0.963 2.233 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.164 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.162 0.002 0.000 0.164 39 0.162 0.002 0.000 0.164 40 0.154 0.006 0.000 0.161 41 0.152 0.006 0.000 0.158 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 0.151 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.146 0.006 0.000 0.152 55 0.161 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.164 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 0.153 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.152 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.08 55.79 3.04 91.90 total amount of memory used by VASP MPI-rank0 1508471. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7993. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 349.261 User time (sec): 341.747 System time (sec): 7.513 Elapsed time (sec): 349.722 Maximum memory used (kb): 3004552. Average memory used (kb): N/A Minor page faults: 317092 Major page faults: 0 Voluntary context switches: 4864