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 01:49:19 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 35 1.10 34 1.10 7 1.87 3 0.451 0.477 0.395- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.633 0.646 0.349- 52 1.10 53 1.10 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 0.436 0.701- 45 1.49 44 1.49 27 1.73 25 1.75 11 0.210 0.377 0.518- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.590 0.583 0.386- 22 1.64 21 1.67 5 1.87 4 1.88 13 0.627 0.734 0.385- 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 0.518- 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 0.98 8 1.66 21 0.539 0.619 0.381- 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 1.75 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- 71 1.02 72 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 0.487 0.392- 3 1.10 38 0.441 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 0.315- 20 0.98 42 0.228 0.567 0.639- 9 1.50 43 0.201 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 0.386- 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 1.10 54 0.541 0.668 0.376- 21 0.99 55 0.633 0.525 0.504- 5 1.10 56 0.575 0.516 0.522- 5 1.10 57 0.602 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 0.820 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) 0.358167360 0.546641280 0.413970090 0.353705700 0.434795460 0.559464890 0.451025950 0.477223780 0.395060260 0.632687340 0.645985600 0.348978510 0.600625200 0.551581130 0.501290260 0.645222550 0.751507460 0.502661400 0.334721730 0.520083670 0.524741090 0.419839110 0.557451940 0.409667170 0.229363750 0.522725410 0.558984930 0.187277800 0.436480120 0.700556280 0.210280950 0.377068890 0.518050150 0.589565080 0.583499250 0.386366430 0.627041910 0.734478110 0.385499020 0.584012160 0.458675900 0.246251130 0.552961480 0.324258390 0.312816880 0.651118140 0.355223610 0.314563030 0.347941460 0.576862200 0.600728610 0.279780280 0.518558790 0.517629710 0.432769230 0.592186690 0.508695190 0.432984150 0.608890340 0.326725680 0.539236090 0.618902050 0.380661890 0.590384670 0.518945140 0.319303350 0.572210640 0.749301570 0.373960860 0.654815980 0.783820080 0.315602300 0.209760400 0.444752470 0.593110860 0.204235110 0.398181080 0.407630970 0.136887240 0.475520500 0.720759870 0.596504360 0.380523210 0.289205350 0.692128130 0.401391020 0.263445180 0.528971710 0.281117100 0.225811590 0.348114860 0.510852190 0.361723910 0.342506560 0.594979830 0.397004240 0.377864720 0.595177100 0.591194920 0.344997680 0.396223150 0.510080940 0.337968480 0.420958370 0.623146040 0.390048740 0.433573260 0.569429640 0.487117620 0.486709950 0.392023240 0.441456500 0.452903120 0.332107740 0.444854120 0.441695860 0.449582350 0.463461170 0.607163660 0.514898550 0.464957770 0.612031150 0.315361880 0.227730700 0.567037100 0.639202330 0.200519870 0.550963180 0.487262310 0.180618080 0.363338600 0.714880860 0.218860090 0.465604610 0.766659510 0.253580750 0.340437230 0.523888660 0.172707040 0.332404710 0.544707270 0.231217040 0.412853350 0.371612850 0.176247670 0.421611130 0.385512200 0.136091410 0.525092700 0.735768620 0.108857620 0.461702200 0.687312790 0.666081850 0.627615510 0.367686010 0.631914780 0.646790030 0.275337270 0.541353620 0.667969160 0.375912540 0.632729190 0.525001390 0.504074920 0.574504920 0.516057780 0.521607160 0.601506380 0.592139240 0.550840690 0.639960990 0.804293310 0.520826990 0.680816170 0.740099860 0.512017960 0.626222440 0.720948330 0.550391910 0.561799860 0.795173190 0.371048350 0.672739230 0.819507200 0.340647920 0.536333960 0.456642630 0.217566140 0.613191280 0.474694070 0.168698500 0.572833500 0.273425640 0.373965030 0.516088180 0.362036740 0.356112600 0.660329200 0.361310540 0.412094370 0.654883130 0.283767110 0.286459120 0.705383580 0.442214810 0.293729910 0.695081710 0.404344890 0.196092040 0.506777330 0.304320630 0.184952820 0.546386890 0.245639450 0.191935670 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) 0.35816736 0.54664128 0.41397009 0.35370570 0.43479546 0.55946489 0.45102595 0.47722378 0.39506026 0.63268734 0.64598560 0.34897851 0.60062520 0.55158113 0.50129026 0.64522255 0.75150746 0.50266140 0.33472173 0.52008367 0.52474109 0.41983911 0.55745194 0.40966717 0.22936375 0.52272541 0.55898493 0.18727780 0.43648012 0.70055628 0.21028095 0.37706889 0.51805015 0.58956508 0.58349925 0.38636643 0.62704191 0.73447811 0.38549902 0.58401216 0.45867590 0.24625113 0.55296148 0.32425839 0.31281688 0.65111814 0.35522361 0.31456303 0.34794146 0.57686220 0.60072861 0.27978028 0.51855879 0.51762971 0.43276923 0.59218669 0.50869519 0.43298415 0.60889034 0.32672568 0.53923609 0.61890205 0.38066189 0.59038467 0.51894514 0.31930335 0.57221064 0.74930157 0.37396086 0.65481598 0.78382008 0.31560230 0.20976040 0.44475247 0.59311086 0.20423511 0.39818108 0.40763097 0.13688724 0.47552050 0.72075987 0.59650436 0.38052321 0.28920535 0.69212813 0.40139102 0.26344518 0.52897171 0.28111710 0.22581159 0.34811486 0.51085219 0.36172391 0.34250656 0.59497983 0.39700424 0.37786472 0.59517710 0.59119492 0.34499768 0.39622315 0.51008094 0.33796848 0.42095837 0.62314604 0.39004874 0.43357326 0.56942964 0.48711762 0.48670995 0.39202324 0.44145650 0.45290312 0.33210774 0.44485412 0.44169586 0.44958235 0.46346117 0.60716366 0.51489855 0.46495777 0.61203115 0.31536188 0.22773070 0.56703710 0.63920233 0.20051987 0.55096318 0.48726231 0.18061808 0.36333860 0.71488086 0.21886009 0.46560461 0.76665951 0.25358075 0.34043723 0.52388866 0.17270704 0.33240471 0.54470727 0.23121704 0.41285335 0.37161285 0.17624767 0.42161113 0.38551220 0.13609141 0.52509270 0.73576862 0.10885762 0.46170220 0.68731279 0.66608185 0.62761551 0.36768601 0.63191478 0.64679003 0.27533727 0.54135362 0.66796916 0.37591254 0.63272919 0.52500139 0.50407492 0.57450492 0.51605778 0.52160716 0.60150638 0.59213924 0.55084069 0.63996099 0.80429331 0.52082699 0.68081617 0.74009986 0.51201796 0.62622244 0.72094833 0.55039191 0.56179986 0.79517319 0.37104835 0.67273923 0.81950720 0.34064792 0.53633396 0.45664263 0.21756614 0.61319128 0.47469407 0.16869850 0.57283350 0.27342564 0.37396503 0.51608818 0.36203674 0.35611260 0.66032920 0.36131054 0.41209437 0.65488313 0.28376711 0.28645912 0.70538358 0.44221481 0.29372991 0.69508171 0.40434489 0.19609204 0.50677733 0.30432063 0.18495282 0.54638689 0.24563945 0.19193567 position of ions in cartesian coordinates (Angst): 10.74502080 10.93282560 6.20955135 10.61117100 8.69590920 8.39197335 13.53077850 9.54447560 5.92590390 18.98062020 12.91971200 5.23467765 18.01875600 11.03162260 7.51935390 19.35667650 15.03014920 7.53992100 10.04165190 10.40167340 7.87111635 12.59517330 11.14903880 6.14500755 6.88091250 10.45450820 8.38477395 5.61833400 8.72960240 10.50834420 6.30842850 7.54137780 7.77075225 17.68695240 11.66998500 5.79549645 18.81125730 14.68956220 5.78248530 17.52036480 9.17351800 3.69376695 16.58884440 6.48516780 4.69225320 19.53354420 7.10447220 4.71844545 10.43824380 11.53724400 9.01092915 8.39340840 10.37117580 7.76444565 12.98307690 11.84373380 7.63042785 12.98952450 12.17780680 4.90088520 16.17708270 12.37804100 5.70992835 17.71154010 10.37890280 4.78955025 17.16631920 14.98603140 5.60941290 19.64447940 15.67640160 4.73403450 6.29281200 8.89504940 8.89666290 6.12705330 7.96362160 6.11446455 4.10661720 9.51041000 10.81139805 17.89513080 7.61046420 4.33808025 20.76384390 8.02782040 3.95167770 15.86915130 5.62234200 3.38717385 10.44344580 10.21704380 5.42585865 10.27519680 11.89959660 5.95506360 11.33594160 11.90354200 8.86792380 10.34993040 7.92446300 7.65121410 10.13905440 8.41916740 9.34719060 11.70146220 8.67146520 8.54144460 14.61352860 9.73419900 5.88034860 13.24369500 9.05806240 4.98161610 13.34562360 8.83391720 6.74373525 13.90383510 12.14327320 7.72347825 13.94873310 12.24062300 4.73042820 6.83192100 11.34074200 9.58803495 6.01559610 11.01926360 7.30893465 5.41854240 7.26677200 10.72321290 6.56580270 9.31209220 11.49989265 7.60742250 6.80874460 7.85832990 5.18121120 6.64809420 8.17060905 6.93651120 8.25706700 5.57419275 5.28743010 8.43222260 5.78268300 4.08274230 10.50185400 11.03652930 3.26572860 9.23404400 10.30969185 19.98245550 12.55231020 5.51529015 18.95744340 12.93580060 4.13005905 16.24060860 13.35938320 5.63868810 18.98187570 10.50002780 7.56112380 17.23514760 10.32115560 7.82410740 18.04519140 11.84278480 8.26261035 19.19882970 16.08586620 7.81240485 20.42448510 14.80199720 7.68026940 18.78667320 14.41896660 8.25587865 16.85399580 15.90346380 5.56572525 20.18217690 16.39014400 5.10971880 16.09001880 9.13285260 3.26349210 18.39573840 9.49388140 2.53047750 17.18500500 5.46851280 5.60947545 15.48264540 7.24073480 5.34168900 19.80987600 7.22621080 6.18141555 19.64649390 5.67534220 4.29688680 21.16150740 8.84429620 4.40594865 20.85245130 8.08689780 2.94138060 15.20331990 6.08641260 2.77429230 16.39160670 4.91278900 2.87903505 -------------------------------------------------------------------------------------------------------- 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 4249 (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) : 0.1509505E+04 (-0.4351485E+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 = 15401.45804674 -Hartree energ DENC = -20919.90017218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78688407 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00152318 eigenvalues EBANDS = -1041.68830441 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1509.50488321 eV energy without entropy = 1509.50640640 energy(sigma->0) = 1509.50539094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1256572E+04 (-0.1178816E+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 = 15401.45804674 -Hartree energ DENC = -20919.90017218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78688407 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04031037 eigenvalues EBANDS = -2298.30255367 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 252.93246751 eV energy without entropy = 252.89215714 energy(sigma->0) = 252.91903072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.6080994E+03 (-0.6042613E+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 = 15401.45804674 -Hartree energ DENC = -20919.90017218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78688407 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01864285 eigenvalues EBANDS = -2906.38027635 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.16692269 eV energy without entropy = -355.18556554 energy(sigma->0) = -355.17313697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7810246E+02 (-0.7777753E+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 = 15401.45804674 -Hartree energ DENC = -20919.90017218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78688407 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03365719 eigenvalues EBANDS = -2984.49774694 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.26937894 eV energy without entropy = -433.30303613 energy(sigma->0) = -433.28059800 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.1840416E+01 (-0.1837391E+01) number of electron 184.0000009 magnetization augmentation part 8.2896524 magnetization Broyden mixing: rms(total) = 0.42611E+01 rms(broyden)= 0.42585E+01 rms(prec ) = 0.44208E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -20919.90017218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78688407 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03409947 eigenvalues EBANDS = -2986.33860474 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.10979446 eV energy without entropy = -435.14389393 energy(sigma->0) = -435.12116095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4591131E+02 (-0.1491684E+02) number of electron 184.0000008 magnetization augmentation part 6.4039548 magnetization Broyden mixing: rms(total) = 0.20819E+01 rms(broyden)= 0.20811E+01 rms(prec ) = 0.21195E+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 = 15401.45804674 -Hartree energ DENC = -21346.26864343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.11547786 PAW double counting = 10127.33944582 -9981.84736864 entropy T*S EENTRO = 0.04261558 eigenvalues EBANDS = -2534.27975982 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.19848030 eV energy without entropy = -389.24109589 energy(sigma->0) = -389.21268550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3457904E+01 (-0.1250352E+01) number of electron 184.0000009 magnetization augmentation part 6.1090064 magnetization Broyden mixing: rms(total) = 0.10370E+01 rms(broyden)= 0.10368E+01 rms(prec ) = 0.10616E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2900 1.2900 1.2900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21486.20691218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.31943237 PAW double counting = 15045.21362359 -14900.45171134 entropy T*S EENTRO = 0.04622880 eigenvalues EBANDS = -2398.36098939 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.74057582 eV energy without entropy = -385.78680463 energy(sigma->0) = -385.75598543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1432021E+01 (-0.1819289E+00) number of electron 184.0000009 magnetization augmentation part 6.2044067 magnetization Broyden mixing: rms(total) = 0.41834E+00 rms(broyden)= 0.41831E+00 rms(prec ) = 0.43661E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4967 2.3220 1.0840 1.0840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21557.66801058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.29035769 PAW double counting = 17257.64541854 -17113.10348978 entropy T*S EENTRO = 0.04570610 eigenvalues EBANDS = -2329.21828880 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.30855449 eV energy without entropy = -384.35426060 energy(sigma->0) = -384.32378986 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5533793E+00 (-0.6142387E-01) number of electron 184.0000008 magnetization augmentation part 6.1721597 magnetization Broyden mixing: rms(total) = 0.10638E+00 rms(broyden)= 0.10619E+00 rms(prec ) = 0.12559E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3555 2.2964 1.1529 0.9864 0.9864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21642.47864073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.65112890 PAW double counting = 18981.58349607 -18837.35669135 entropy T*S EENTRO = 0.05216990 eigenvalues EBANDS = -2247.90639035 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.75517523 eV energy without entropy = -383.80734512 energy(sigma->0) = -383.77256519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.2428183E-01 (-0.4536629E-01) number of electron 184.0000009 magnetization augmentation part 6.1636691 magnetization Broyden mixing: rms(total) = 0.10862E+00 rms(broyden)= 0.10829E+00 rms(prec ) = 0.12608E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2343 2.2533 1.4206 1.0433 1.0433 0.4109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21658.37151788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.98902301 PAW double counting = 18989.36518331 -18845.08965088 entropy T*S EENTRO = 0.05062588 eigenvalues EBANDS = -2232.37430917 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.73089340 eV energy without entropy = -383.78151928 energy(sigma->0) = -383.74776869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.3268794E-01 (-0.1788730E-01) number of electron 184.0000009 magnetization augmentation part 6.1642593 magnetization Broyden mixing: rms(total) = 0.94660E-01 rms(broyden)= 0.94436E-01 rms(prec ) = 0.10987E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1113 2.2224 1.5709 1.0588 1.0588 0.3784 0.3784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21668.74854095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.18232190 PAW double counting = 18984.80382610 -18840.48606634 entropy T*S EENTRO = 0.05216210 eigenvalues EBANDS = -2222.20166060 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69820546 eV energy without entropy = -383.75036757 energy(sigma->0) = -383.71559283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) : 0.1610871E-01 (-0.1065037E-01) number of electron 184.0000008 magnetization augmentation part 6.1618906 magnetization Broyden mixing: rms(total) = 0.51908E-01 rms(broyden)= 0.51590E-01 rms(prec ) = 0.66904E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1629 2.1597 2.1597 1.1147 1.1147 0.8780 0.3882 0.3254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21675.21081862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.30163181 PAW double counting = 18983.85347030 -18839.51587517 entropy T*S EENTRO = 0.05146650 eigenvalues EBANDS = -2215.86172391 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68209676 eV energy without entropy = -383.73356325 energy(sigma->0) = -383.69925226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.1668911E-01 (-0.2722846E-02) number of electron 184.0000008 magnetization augmentation part 6.1623522 magnetization Broyden mixing: rms(total) = 0.46715E-01 rms(broyden)= 0.46567E-01 rms(prec ) = 0.57876E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2192 2.5508 2.5508 1.1348 1.1348 1.0466 0.5215 0.5215 0.2929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21694.05381812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.63968919 PAW double counting = 18985.46329479 -18841.07171484 entropy T*S EENTRO = 0.05222961 eigenvalues EBANDS = -2197.39484060 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66540764 eV energy without entropy = -383.71763725 energy(sigma->0) = -383.68281751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.8183885E-02 (-0.3352834E-02) number of electron 184.0000009 magnetization augmentation part 6.1615680 magnetization Broyden mixing: rms(total) = 0.22973E-01 rms(broyden)= 0.22761E-01 rms(prec ) = 0.31755E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1992 2.6718 2.6718 1.0977 1.0977 1.0589 0.8649 0.5191 0.5191 0.2920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21710.38113402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.89791496 PAW double counting = 18973.36791448 -18828.94021106 entropy T*S EENTRO = 0.05142318 eigenvalues EBANDS = -2181.35288363 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65722376 eV energy without entropy = -383.70864694 energy(sigma->0) = -383.67436482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.4874853E-02 (-0.1325739E-02) number of electron 184.0000008 magnetization augmentation part 6.1580958 magnetization Broyden mixing: rms(total) = 0.18757E-01 rms(broyden)= 0.18695E-01 rms(prec ) = 0.25918E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2346 3.3179 2.5247 1.1765 1.1765 1.0567 1.0567 0.7630 0.4915 0.4915 0.2911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21718.14310792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.99667539 PAW double counting = 18960.70306900 -18816.27099466 entropy T*S EENTRO = 0.05335287 eigenvalues EBANDS = -2173.70084563 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66209861 eV energy without entropy = -383.71545149 energy(sigma->0) = -383.67988290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.7686517E-02 (-0.4643235E-03) number of electron 184.0000008 magnetization augmentation part 6.1575300 magnetization Broyden mixing: rms(total) = 0.10629E-01 rms(broyden)= 0.10592E-01 rms(prec ) = 0.16065E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3472 4.0448 2.5048 2.1568 1.0632 1.0632 0.9530 0.9530 0.8097 0.4898 0.4898 0.2909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21728.02269294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08881428 PAW double counting = 18940.30224421 -18795.85734431 entropy T*S EENTRO = 0.05359936 eigenvalues EBANDS = -2163.93415805 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66978513 eV energy without entropy = -383.72338449 energy(sigma->0) = -383.68765158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1379636E-01 (-0.5207874E-03) number of electron 184.0000008 magnetization augmentation part 6.1567852 magnetization Broyden mixing: rms(total) = 0.73933E-02 rms(broyden)= 0.73804E-02 rms(prec ) = 0.10096E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3826 4.6227 2.5169 2.4225 1.0933 1.0675 1.0675 0.9528 0.9528 0.6233 0.4904 0.4904 0.2909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21738.18907821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16278400 PAW double counting = 18927.65109763 -18783.20623415 entropy T*S EENTRO = 0.05585309 eigenvalues EBANDS = -2153.85775617 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68358148 eV energy without entropy = -383.73943457 energy(sigma->0) = -383.70219918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.7971015E-02 (-0.2984260E-03) number of electron 184.0000008 magnetization augmentation part 6.1567588 magnetization Broyden mixing: rms(total) = 0.64623E-02 rms(broyden)= 0.64509E-02 rms(prec ) = 0.81712E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3817 5.0511 2.4955 2.4955 1.1130 1.1130 1.0697 1.0697 1.0274 0.4896 0.4896 0.6288 0.6288 0.2909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21741.93803484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17555875 PAW double counting = 18925.04962363 -18780.60514871 entropy T*S EENTRO = 0.05760696 eigenvalues EBANDS = -2150.13091061 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69155250 eV energy without entropy = -383.74915945 energy(sigma->0) = -383.71075482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.6027403E-02 (-0.5842497E-04) number of electron 184.0000008 magnetization augmentation part 6.1575417 magnetization Broyden mixing: rms(total) = 0.55775E-02 rms(broyden)= 0.55686E-02 rms(prec ) = 0.70512E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4049 5.4221 2.6336 2.5138 1.1097 1.1097 1.1059 1.0824 1.0824 0.8591 0.8591 0.4904 0.4904 0.2909 0.6195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21743.75681121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17311632 PAW double counting = 18928.09469980 -18783.64793412 entropy T*S EENTRO = 0.05917135 eigenvalues EBANDS = -2148.31957438 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69757990 eV energy without entropy = -383.75675125 energy(sigma->0) = -383.71730369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.4518989E-02 (-0.4159514E-04) number of electron 184.0000008 magnetization augmentation part 6.1572956 magnetization Broyden mixing: rms(total) = 0.48938E-02 rms(broyden)= 0.48822E-02 rms(prec ) = 0.63581E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3266 5.4277 2.6305 2.5078 1.1372 1.1372 1.1119 1.0735 1.0735 0.8645 0.8645 0.6140 0.4903 0.4903 0.2909 0.1850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21745.10789194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17320740 PAW double counting = 18931.45989116 -18787.01311435 entropy T*S EENTRO = 0.06065215 eigenvalues EBANDS = -2146.97459564 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70209889 eV energy without entropy = -383.76275104 energy(sigma->0) = -383.72231627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1139910E-02 (-0.2609463E-04) number of electron 184.0000008 magnetization augmentation part 6.1571589 magnetization Broyden mixing: rms(total) = 0.50963E-02 rms(broyden)= 0.50935E-02 rms(prec ) = 0.65677E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2701 5.4242 2.6303 2.5156 1.1052 1.1052 1.1082 1.0772 1.0772 0.8732 0.8732 0.6181 0.4904 0.4904 0.2909 0.3213 0.3213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21745.30644502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17145891 PAW double counting = 18932.31729580 -18787.87018341 entropy T*S EENTRO = 0.06138901 eigenvalues EBANDS = -2146.77650643 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70323880 eV energy without entropy = -383.76462781 energy(sigma->0) = -383.72370181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.1022750E-04 (-0.1934960E-05) number of electron 184.0000008 magnetization augmentation part 6.1571262 magnetization Broyden mixing: rms(total) = 0.51279E-02 rms(broyden)= 0.51277E-02 rms(prec ) = 0.65985E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2037 5.4164 2.6210 2.5299 1.1200 1.1200 1.1074 1.0778 1.0778 0.8645 0.8645 0.6182 0.4904 0.4904 0.2909 0.3805 0.3805 0.0131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21745.30698907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17146743 PAW double counting = 18932.31867983 -18787.87156786 entropy T*S EENTRO = 0.06139017 eigenvalues EBANDS = -2146.77596141 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70322857 eV energy without entropy = -383.76461874 energy(sigma->0) = -383.72369196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.3711890E-04 (-0.8840434E-07) number of electron 184.0000008 magnetization augmentation part 6.1571286 magnetization Broyden mixing: rms(total) = 0.51461E-02 rms(broyden)= 0.51461E-02 rms(prec ) = 0.66203E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2326 5.4238 2.6369 2.5144 1.0217 1.1480 1.1480 1.1333 1.0673 1.0673 0.8469 0.8469 0.6964 0.6964 0.6188 0.4906 0.4906 0.2909 0.0496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21745.31258710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17150880 PAW double counting = 18932.61331663 -18788.16631213 entropy T*S EENTRO = 0.06141631 eigenvalues EBANDS = -2146.77036053 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70326569 eV energy without entropy = -383.76468200 energy(sigma->0) = -383.72373779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.1656934E-03 (-0.5408413E-05) number of electron 184.0000008 magnetization augmentation part 6.1570503 magnetization Broyden mixing: rms(total) = 0.54103E-02 rms(broyden)= 0.54094E-02 rms(prec ) = 0.67178E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4451 5.9706 3.9011 2.8620 2.4285 1.4208 1.4208 1.2994 1.0779 1.0779 0.8271 0.8271 0.8500 0.8500 0.2909 0.4906 0.4906 0.6908 0.6311 0.0491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21745.20454017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17130483 PAW double counting = 18929.01174535 -18784.56356320 entropy T*S EENTRO = 0.06076884 eigenvalues EBANDS = -2146.87856799 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70310000 eV energy without entropy = -383.76386884 energy(sigma->0) = -383.72335628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.1383474E-02 (-0.2077329E-03) number of electron 184.0000008 magnetization augmentation part 6.1565925 magnetization Broyden mixing: rms(total) = 0.12012E-01 rms(broyden)= 0.12001E-01 rms(prec ) = 0.12519E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4811 6.0957 5.0935 2.9052 2.3551 1.7391 1.3117 1.3117 0.8879 0.8879 1.0641 1.0641 0.8387 0.8387 0.2909 0.4906 0.4906 0.6833 0.6833 0.5398 0.0491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21745.06527623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16739704 PAW double counting = 18913.74748216 -18769.29366371 entropy T*S EENTRO = 0.05673655 eigenvalues EBANDS = -2147.01691161 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70448347 eV energy without entropy = -383.76122002 energy(sigma->0) = -383.72339566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.5072408E-03 (-0.1480306E-03) number of electron 184.0000008 magnetization augmentation part 6.1566078 magnetization Broyden mixing: rms(total) = 0.13810E-01 rms(broyden)= 0.13807E-01 rms(prec ) = 0.14330E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4103 6.0949 5.0421 2.9045 2.3509 1.7541 1.3071 1.3071 0.8889 0.8889 1.0629 1.0629 0.8392 0.8392 0.6857 0.6857 0.4906 0.4906 0.2909 0.5479 0.0491 0.0334 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21744.69119786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16257526 PAW double counting = 18911.21779851 -18766.76277635 entropy T*S EENTRO = 0.05486659 eigenvalues EBANDS = -2147.38600919 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70499071 eV energy without entropy = -383.75985730 energy(sigma->0) = -383.72327958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.7856815E-04 (-0.2668418E-04) number of electron 184.0000008 magnetization augmentation part 6.1568101 magnetization Broyden mixing: rms(total) = 0.14142E-01 rms(broyden)= 0.14142E-01 rms(prec ) = 0.14675E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3515 6.0956 5.0243 2.9034 2.3531 1.7336 1.3120 1.3120 1.0633 1.0633 0.8865 0.8865 0.8398 0.8398 0.6869 0.6869 0.4906 0.4906 0.5472 0.2909 0.0888 0.0888 0.0491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21744.71672042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16244848 PAW double counting = 18911.41777612 -18766.96280294 entropy T*S EENTRO = 0.05496948 eigenvalues EBANDS = -2147.36049233 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70506928 eV energy without entropy = -383.76003877 energy(sigma->0) = -383.72339244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.4650413E-03 (-0.1916664E-05) number of electron 184.0000008 magnetization augmentation part 6.1567526 magnetization Broyden mixing: rms(total) = 0.15074E-01 rms(broyden)= 0.15073E-01 rms(prec ) = 0.15600E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4259 6.1346 6.1392 2.9079 2.3279 1.5616 1.5616 1.0790 1.0790 1.2638 1.0611 1.0611 0.8381 0.8381 0.6406 0.6406 0.7344 0.6496 0.4906 0.4906 0.2909 0.5170 0.4381 0.0491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21744.69472101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16172919 PAW double counting = 18909.87893892 -18765.42322452 entropy T*S EENTRO = 0.05473744 eigenvalues EBANDS = -2147.38274667 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70553432 eV energy without entropy = -383.76027176 energy(sigma->0) = -383.72378014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 388 total energy-change (2. order) :-0.1268543E-02 (-0.1305689E-03) number of electron 184.0000008 magnetization augmentation part 6.1564539 magnetization Broyden mixing: rms(total) = 0.24896E-01 rms(broyden)= 0.24895E-01 rms(prec ) = 0.25525E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3764 6.5053 2.8982 2.8982 2.9922 2.3472 1.9831 0.6152 1.2551 1.2551 0.8703 0.8703 1.0800 1.0800 0.7258 0.7258 0.8217 0.7770 0.7770 0.2909 0.4906 0.4906 0.6679 0.5670 0.0491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21744.27451317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15940590 PAW double counting = 18891.19241721 -18746.73040969 entropy T*S EENTRO = 0.05307372 eigenvalues EBANDS = -2147.80652918 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70680287 eV energy without entropy = -383.75987659 energy(sigma->0) = -383.72449411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) : 0.3600891E-03 (-0.2512428E-03) number of electron 184.0000008 magnetization augmentation part 6.1569630 magnetization Broyden mixing: rms(total) = 0.97080E-02 rms(broyden)= 0.97051E-02 rms(prec ) = 0.10308E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4025 6.5708 3.6219 3.6219 2.9884 2.3473 2.0040 0.5828 1.2420 1.2420 1.0882 1.0882 0.8092 0.8092 0.8356 0.8356 0.8499 0.7928 0.7928 0.4906 0.4906 0.2909 0.6563 0.5514 0.4112 0.0491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21745.17049095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16156288 PAW double counting = 18924.65047524 -18780.19842884 entropy T*S EENTRO = 0.05582658 eigenvalues EBANDS = -2146.90514002 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70644278 eV energy without entropy = -383.76226936 energy(sigma->0) = -383.72505164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 380 total energy-change (2. order) :-0.8471970E-03 (-0.4388694E-03) number of electron 184.0000008 magnetization augmentation part 6.1570887 magnetization Broyden mixing: rms(total) = 0.78515E-02 rms(broyden)= 0.78358E-02 rms(prec ) = 0.85675E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4761 6.6607 4.5588 4.5588 3.1395 2.3082 2.3082 0.5840 1.2583 1.2583 1.1470 1.1470 0.8259 0.8259 0.9174 0.9174 0.9474 0.7365 0.7365 0.4906 0.4906 0.2909 0.6932 0.6338 0.5328 0.3630 0.0491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21745.78382516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16302787 PAW double counting = 18946.44459258 -18801.99955957 entropy T*S EENTRO = 0.05904982 eigenvalues EBANDS = -2146.29032785 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70728997 eV energy without entropy = -383.76633980 energy(sigma->0) = -383.72697325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2239606E-02 (-0.3732495E-03) number of electron 184.0000008 magnetization augmentation part 6.1578491 magnetization Broyden mixing: rms(total) = 0.26980E-01 rms(broyden)= 0.26977E-01 rms(prec ) = 0.27677E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4180 6.6596 4.4587 4.4587 3.1389 2.3107 2.3107 0.5835 1.2726 1.2726 1.1370 1.1370 0.8232 0.8232 0.9228 0.9228 0.9416 0.7392 0.7392 0.4906 0.4906 0.2909 0.7055 0.6310 0.5294 0.3658 0.0817 0.0491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21746.14986472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15843054 PAW double counting = 18983.65865037 -18839.22307723 entropy T*S EENTRO = 0.06104599 eigenvalues EBANDS = -2145.91446687 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70952958 eV energy without entropy = -383.77057557 energy(sigma->0) = -383.72987824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.1146492E-03 (-0.5057519E-04) number of electron 184.0000008 magnetization augmentation part 6.1574823 magnetization Broyden mixing: rms(total) = 0.21567E-01 rms(broyden)= 0.21567E-01 rms(prec ) = 0.22189E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3813 6.6717 4.4387 4.4387 3.1501 2.3138 2.3138 0.5823 1.2638 1.2638 1.1460 1.1460 0.8268 0.8268 0.9150 0.9150 0.9513 0.7382 0.7382 0.4906 0.4906 0.7055 0.6354 0.5338 0.2909 0.2973 0.0491 0.3534 0.1886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21746.12345688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15851757 PAW double counting = 18972.90437480 -18828.46520465 entropy T*S EENTRO = 0.06056836 eigenvalues EBANDS = -2145.94396646 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70941493 eV energy without entropy = -383.76998329 energy(sigma->0) = -383.72960438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1953600E-04 (-0.5225542E-05) number of electron 184.0000008 magnetization augmentation part 6.1574889 magnetization Broyden mixing: rms(total) = 0.20620E-01 rms(broyden)= 0.20620E-01 rms(prec ) = 0.21226E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3899 6.7192 4.5447 4.5447 3.1856 2.3494 2.3494 0.9062 0.5909 1.2509 1.2509 1.1442 1.1442 0.8400 0.8400 0.9022 0.9022 0.9400 0.7218 0.7218 0.7285 0.6248 0.4906 0.4906 0.2909 0.4387 0.4387 0.4855 0.4209 0.0491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21746.13539242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15802258 PAW double counting = 18972.04868473 -18827.60900438 entropy T*S EENTRO = 0.06055901 eigenvalues EBANDS = -2145.93205632 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70943447 eV energy without entropy = -383.76999348 energy(sigma->0) = -383.72962081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 380 total energy-change (2. order) :-0.6869997E-03 (-0.7018351E-04) number of electron 184.0000008 magnetization augmentation part 6.1577336 magnetization Broyden mixing: rms(total) = 0.28064E-01 rms(broyden)= 0.28062E-01 rms(prec ) = 0.28856E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3817 6.7066 4.5292 4.5292 3.2071 2.3420 2.3420 0.9435 0.9435 1.3109 1.3109 0.5875 1.1251 1.1251 0.8382 0.8382 0.8825 0.8825 0.9228 0.7859 0.7153 0.7153 0.2909 0.4906 0.4906 0.6270 0.5536 0.5536 0.4055 0.4055 0.0491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21746.58685947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15873829 PAW double counting = 18987.42785203 -18842.99184421 entropy T*S EENTRO = 0.06293775 eigenvalues EBANDS = -2145.48069820 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71012147 eV energy without entropy = -383.77305922 energy(sigma->0) = -383.73110072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2429777E-03 (-0.2160694E-04) number of electron 184.0000008 magnetization augmentation part 6.1575674 magnetization Broyden mixing: rms(total) = 0.28167E-01 rms(broyden)= 0.28167E-01 rms(prec ) = 0.28874E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3508 6.7010 4.5577 4.5577 3.2131 2.3424 2.3424 1.0477 1.0477 1.3152 1.3152 0.5877 1.1232 1.1232 0.8437 0.8437 0.8752 0.8752 0.9228 0.7849 0.7153 0.7153 0.6285 0.4906 0.4906 0.2909 0.4958 0.4958 0.4546 0.4546 0.0491 0.1729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21746.30748213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15734333 PAW double counting = 18985.16191126 -18840.72668617 entropy T*S EENTRO = 0.06149927 eigenvalues EBANDS = -2145.75670233 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71036445 eV energy without entropy = -383.77186372 energy(sigma->0) = -383.73086420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.4404708E-03 (-0.1255145E-04) number of electron 184.0000008 magnetization augmentation part 6.1575462 magnetization Broyden mixing: rms(total) = 0.31090E-01 rms(broyden)= 0.31090E-01 rms(prec ) = 0.31788E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3557 6.6891 4.6003 4.6003 3.2128 2.3475 2.3475 1.3118 1.3118 1.3147 1.3147 0.5880 1.1242 1.1242 0.8537 0.8537 0.8758 0.8758 0.9207 0.5410 0.5410 0.7826 0.7122 0.7122 0.4906 0.4906 0.6286 0.5560 0.5560 0.2909 0.0491 0.3820 0.3820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21746.09093340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15598617 PAW double counting = 18989.84489306 -18845.41198619 entropy T*S EENTRO = 0.06040576 eigenvalues EBANDS = -2145.96892265 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71080492 eV energy without entropy = -383.77121068 energy(sigma->0) = -383.73094017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.9906448E-03 (-0.2908892E-04) number of electron 184.0000008 magnetization augmentation part 6.1574485 magnetization Broyden mixing: rms(total) = 0.36652E-01 rms(broyden)= 0.36651E-01 rms(prec ) = 0.37393E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4660 6.8103 5.3904 5.3904 3.2755 2.3891 2.3891 1.8370 1.8370 1.1912 1.1912 0.5881 1.2376 1.2376 1.1655 1.1655 0.9778 0.9778 0.7873 0.7873 0.9489 0.7518 0.7518 0.7638 0.6496 0.6496 0.4906 0.4906 0.6290 0.2909 0.5411 0.0491 0.3723 0.3723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21745.67234570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15315105 PAW double counting = 18997.49595782 -18853.06678913 entropy T*S EENTRO = 0.05838781 eigenvalues EBANDS = -2146.37990975 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71179556 eV energy without entropy = -383.77018337 energy(sigma->0) = -383.73125816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.2409817E-02 (-0.1653626E-03) number of electron 184.0000008 magnetization augmentation part 6.1574372 magnetization Broyden mixing: rms(total) = 0.42155E-01 rms(broyden)= 0.42151E-01 rms(prec ) = 0.43031E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5183 6.9003 6.8590 5.0943 3.4077 2.3104 2.3104 2.4095 2.4095 1.2656 1.2656 0.5881 1.2996 1.2996 1.1185 1.1185 0.9840 0.9840 0.7891 0.7891 0.9327 0.7494 0.7494 0.7880 0.2909 0.4906 0.4906 0.6451 0.6451 0.6445 0.6445 0.5528 0.0491 0.3727 0.3727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21744.57700629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14425480 PAW double counting = 19000.29598322 -18855.86701674 entropy T*S EENTRO = 0.05361044 eigenvalues EBANDS = -2147.46378314 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71420538 eV energy without entropy = -383.76781582 energy(sigma->0) = -383.73207552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.2212052E-02 (-0.4547645E-03) number of electron 184.0000008 magnetization augmentation part 6.1577649 magnetization Broyden mixing: rms(total) = 0.38257E-01 rms(broyden)= 0.38256E-01 rms(prec ) = 0.39328E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4825 7.2527 6.8531 4.9124 3.3958 2.3518 2.3518 2.3973 2.3973 1.2608 1.2608 0.5881 1.3006 1.3006 1.1192 1.1192 0.9786 0.9786 0.7898 0.7898 0.9309 0.7483 0.7483 0.7864 0.6463 0.6463 0.4906 0.4906 0.6413 0.6413 0.5547 0.2909 0.0491 0.0785 0.3727 0.3727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21743.73301212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13924965 PAW double counting = 18991.25502760 -18846.81918767 entropy T*S EENTRO = 0.05163012 eigenvalues EBANDS = -2148.30987735 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71641743 eV energy without entropy = -383.76804755 energy(sigma->0) = -383.73362747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.5630334E-03 (-0.2406741E-03) number of electron 184.0000008 magnetization augmentation part 6.1581424 magnetization Broyden mixing: rms(total) = 0.34291E-01 rms(broyden)= 0.34290E-01 rms(prec ) = 0.35408E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4458 7.3427 6.8557 4.8883 3.3970 2.3486 2.3486 2.3964 2.3964 1.2602 1.2602 0.5881 1.3012 1.3012 1.1184 1.1184 0.9783 0.9783 0.7899 0.7899 0.9322 0.7478 0.7478 0.7834 0.6485 0.6485 0.4906 0.4906 0.6407 0.6407 0.5550 0.2909 0.0491 0.0899 0.0899 0.3727 0.3727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21743.45233468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13837159 PAW double counting = 18986.30512717 -18841.86805252 entropy T*S EENTRO = 0.05132750 eigenvalues EBANDS = -2148.59117186 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71698046 eV energy without entropy = -383.76830796 energy(sigma->0) = -383.73408963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.1129875E-03 (-0.1272319E-04) number of electron 184.0000008 magnetization augmentation part 6.1582441 magnetization Broyden mixing: rms(total) = 0.32881E-01 rms(broyden)= 0.32881E-01 rms(prec ) = 0.33964E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4228 6.9363 7.0673 4.7871 3.5742 2.4446 2.4446 1.9365 1.9365 1.3111 1.3111 0.6656 0.5881 1.2882 1.2882 1.1261 1.1261 0.9787 0.9787 0.7918 0.7918 0.8732 0.8732 0.7490 0.7490 0.7339 0.6430 0.6430 0.4906 0.4906 0.6218 0.2909 0.5441 0.0491 0.3725 0.3725 0.3866 0.3866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21743.57349009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13870386 PAW double counting = 18984.88251418 -18840.44447877 entropy T*S EENTRO = 0.05142255 eigenvalues EBANDS = -2148.47129154 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71686748 eV energy without entropy = -383.76829002 energy(sigma->0) = -383.73400833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.1005434E-02 (-0.1179539E-03) number of electron 184.0000008 magnetization augmentation part 6.1579557 magnetization Broyden mixing: rms(total) = 0.21073E-01 rms(broyden)= 0.21072E-01 rms(prec ) = 0.21998E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3866 7.1530 4.8251 4.8251 3.7454 2.6957 2.4579 2.4579 1.4237 1.4237 1.3581 1.3581 0.5881 1.3667 1.2931 1.0362 1.0362 1.0559 1.0559 0.7936 0.7936 0.8686 0.8686 0.5543 0.5543 0.0491 0.7261 0.7261 0.7185 0.6355 0.6355 0.4906 0.4906 0.6325 0.2909 0.5503 0.3733 0.3733 0.4100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21743.96483338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14040181 PAW double counting = 18963.87151121 -18819.42762504 entropy T*S EENTRO = 0.05167711 eigenvalues EBANDS = -2148.08674609 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71586204 eV energy without entropy = -383.76753915 energy(sigma->0) = -383.73308775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) : 0.1412296E-02 (-0.1465884E-03) number of electron 184.0000008 magnetization augmentation part 6.1578099 magnetization Broyden mixing: rms(total) = 0.13763E-01 rms(broyden)= 0.13760E-01 rms(prec ) = 0.14374E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4235 7.3229 5.2503 5.2503 3.6403 3.9287 2.4746 2.4746 1.3565 1.3565 0.5881 1.2914 1.2914 1.4149 1.1523 1.1523 1.1514 1.1514 0.7821 0.7821 1.0066 1.0066 0.5910 0.5910 0.8771 0.7664 0.7664 0.7688 0.6422 0.6422 0.6235 0.4906 0.4906 0.2909 0.0491 0.5396 0.3726 0.3726 0.4090 0.4090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21745.02364329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14524242 PAW double counting = 18953.98660511 -18809.54053677 entropy T*S EENTRO = 0.05369016 eigenvalues EBANDS = -2147.03555971 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71444975 eV energy without entropy = -383.76813990 energy(sigma->0) = -383.73234647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3006228E-03 (-0.2871313E-03) number of electron 184.0000008 magnetization augmentation part 6.1573554 magnetization Broyden mixing: rms(total) = 0.85736E-02 rms(broyden)= 0.85630E-02 rms(prec ) = 0.90814E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4455 7.6025 5.6079 5.6079 4.1676 3.7525 2.5287 2.5287 1.7486 1.3430 1.3430 1.3559 1.3559 0.5881 1.0678 1.0678 1.1216 1.1216 0.9919 0.9919 0.7784 0.7784 0.6188 0.6188 0.8185 0.8185 0.7970 0.7970 0.0491 0.6454 0.6454 0.6248 0.2909 0.4906 0.4906 0.5281 0.5281 0.3727 0.3727 0.4323 0.4323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21745.99523304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14908994 PAW double counting = 18944.75967214 -18800.31000158 entropy T*S EENTRO = 0.05737292 eigenvalues EBANDS = -2146.07480184 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71414912 eV energy without entropy = -383.77152204 energy(sigma->0) = -383.73327343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.6089043E-04 (-0.1926538E-03) number of electron 184.0000008 magnetization augmentation part 6.1571600 magnetization Broyden mixing: rms(total) = 0.75949E-02 rms(broyden)= 0.75797E-02 rms(prec ) = 0.83255E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4293 7.6549 5.7448 5.7448 3.8101 4.1658 2.5362 2.5362 1.8747 1.3333 1.3333 1.3787 1.3787 0.5881 1.0460 1.0460 1.1306 1.1306 0.6287 0.6287 0.7772 0.7772 0.9316 0.9316 0.8165 0.8165 0.8187 0.8187 0.0491 0.6375 0.6375 0.6227 0.2909 0.4906 0.4906 0.5337 0.3726 0.3726 0.4318 0.4318 0.4300 0.4300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21746.63435515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14947750 PAW double counting = 18941.78245289 -18797.33071354 entropy T*S EENTRO = 0.06048620 eigenvalues EBANDS = -2145.44131025 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71421001 eV energy without entropy = -383.77469622 energy(sigma->0) = -383.73437208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 47) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.1469872E-03 (-0.3721734E-04) number of electron 184.0000008 magnetization augmentation part 6.1570554 magnetization Broyden mixing: rms(total) = 0.75664E-02 rms(broyden)= 0.75607E-02 rms(prec ) = 0.84517E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4393 7.8751 6.1054 6.1054 4.2895 3.8767 2.5378 2.5378 2.0876 1.3074 1.3074 0.5881 1.3218 1.3218 1.1309 1.1309 0.9847 0.9847 0.6512 0.6512 0.7733 0.7733 0.9308 0.9308 0.8031 0.8031 0.7995 0.7995 0.0491 0.6200 0.6200 0.6285 0.6198 0.6198 0.2909 0.4906 0.4906 0.5402 0.4539 0.3727 0.3727 0.4355 0.4355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21746.87861690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15054009 PAW double counting = 18934.97335350 -18790.51937682 entropy T*S EENTRO = 0.06150234 eigenvalues EBANDS = -2145.20121758 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71406303 eV energy without entropy = -383.77556537 energy(sigma->0) = -383.73456381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 48) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.3994342E-03 (-0.2405928E-04) number of electron 184.0000008 magnetization augmentation part 6.1571480 magnetization Broyden mixing: rms(total) = 0.11260E-01 rms(broyden)= 0.11254E-01 rms(prec ) = 0.12223E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4584 7.9390 6.7612 6.7612 4.3762 3.9114 2.5436 2.5436 2.1561 1.2730 1.2730 0.5881 1.3156 1.3156 1.1235 1.1235 0.6663 0.6663 0.8004 0.8004 0.9501 0.9501 0.9659 0.9659 0.7879 0.7879 0.7933 0.7933 0.7719 0.7719 0.0491 0.6227 0.6111 0.6111 0.2909 0.4906 0.4906 0.5317 0.4452 0.4452 0.3727 0.3727 0.4497 0.4497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21747.31293134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15217213 PAW double counting = 18926.28515830 -18781.82945665 entropy T*S EENTRO = 0.06333137 eigenvalues EBANDS = -2144.77168975 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71366359 eV energy without entropy = -383.77699497 energy(sigma->0) = -383.73477405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 49) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.7491218E-03 (-0.7220073E-04) number of electron 184.0000008 magnetization augmentation part 6.1571634 magnetization Broyden mixing: rms(total) = 0.16219E-01 rms(broyden)= 0.16213E-01 rms(prec ) = 0.17146E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4281 7.9380 6.8212 6.8212 4.3662 3.9054 2.5436 2.5436 2.1672 1.2706 1.2706 1.2968 1.2968 0.5881 1.1295 1.1295 0.9269 0.9269 0.6739 0.6739 0.7605 0.7605 0.7913 0.7913 0.9555 0.9555 0.8101 0.8101 0.7832 0.7832 0.0491 0.6241 0.6024 0.6024 0.4906 0.4906 0.2909 0.5309 0.1937 0.4397 0.4397 0.3727 0.3727 0.4222 0.4222 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21747.88170688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15490519 PAW double counting = 18918.58481834 -18774.12844398 entropy T*S EENTRO = 0.06513350 eigenvalues EBANDS = -2144.20737298 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71291447 eV energy without entropy = -383.77804797 energy(sigma->0) = -383.73462564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 50) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.1522282E-03 (-0.5822013E-04) number of electron 184.0000008 magnetization augmentation part 6.1567099 magnetization Broyden mixing: rms(total) = 0.14150E-01 rms(broyden)= 0.14149E-01 rms(prec ) = 0.15031E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4142 7.9484 6.8476 6.8476 4.3410 1.4814 1.4814 2.3926 2.2343 1.6682 1.6682 1.7125 1.2397 1.2397 0.7625 0.7625 1.0088 1.0088 0.8862 0.8862 0.2554 0.2554 0.0508 0.8152 0.8152 0.7860 0.6722 0.6722 0.4929 0.4929 0.2896 0.2896 0.6659 0.6466 0.5262 0.5262 0.2860 0.3584 0.3584 0.4486 0.4486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21747.95823138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15523981 PAW double counting = 18920.87340119 -18776.41828666 entropy T*S EENTRO = 0.06530414 eigenvalues EBANDS = -2144.12994167 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71276224 eV energy without entropy = -383.77806638 energy(sigma->0) = -383.73453029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 51) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1012761E-03 (-0.8429147E-05) number of electron 184.0000008 magnetization augmentation part 6.1567325 magnetization Broyden mixing: rms(total) = 0.12004E-01 rms(broyden)= 0.12003E-01 rms(prec ) = 0.12978E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3918 7.9453 6.8664 6.8664 4.3362 1.6341 1.6341 2.3941 2.2371 1.6324 1.6324 1.7022 1.2339 1.2339 0.7694 0.7694 1.0099 1.0099 0.8790 0.8790 0.2525 0.2525 0.8215 0.8215 0.0499 0.7805 0.6695 0.6695 0.4975 0.4975 0.1463 0.6543 0.6543 0.3487 0.3487 0.5180 0.5180 0.2858 0.3510 0.3510 0.4554 0.4554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21747.80479798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15382336 PAW double counting = 18925.09901868 -18780.64548942 entropy T*S EENTRO = 0.06505969 eigenvalues EBANDS = -2144.28023018 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71286352 eV energy without entropy = -383.77792321 energy(sigma->0) = -383.73455008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 52) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) : 0.2103363E-03 (-0.2483332E-05) number of electron 184.0000008 magnetization augmentation part 6.1568083 magnetization Broyden mixing: rms(total) = 0.11610E-01 rms(broyden)= 0.11610E-01 rms(prec ) = 0.12570E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3773 7.9448 6.9451 6.9451 4.3339 1.7837 2.4057 2.2322 1.2349 1.2349 1.3910 1.3910 1.7276 1.2567 1.2567 0.7823 0.7823 0.9627 0.9627 0.9112 0.9112 0.2110 0.2110 0.0480 0.8194 0.8194 0.7826 0.6792 0.6792 0.5433 0.5433 0.6594 0.6594 0.2040 0.3509 0.3509 0.2817 0.3440 0.3440 0.4959 0.4959 0.4644 0.4644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21747.94953871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15430252 PAW double counting = 18926.61782278 -18782.16503276 entropy T*S EENTRO = 0.06534436 eigenvalues EBANDS = -2144.13530370 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71265318 eV energy without entropy = -383.77799754 energy(sigma->0) = -383.73443463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 53) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.1127604E-04 (-0.2109227E-05) number of electron 184.0000008 magnetization augmentation part 6.1568214 magnetization Broyden mixing: rms(total) = 0.11168E-01 rms(broyden)= 0.11168E-01 rms(prec ) = 0.12119E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3528 7.9456 6.8823 6.8823 4.3509 1.8363 2.3779 2.2670 1.3021 1.3021 1.3877 1.3877 1.7266 1.2722 1.2722 0.7842 0.7842 0.9522 0.9522 0.9053 0.9053 0.1021 0.0557 0.2697 0.2697 0.8110 0.8110 0.7820 0.6794 0.6794 0.5217 0.5217 0.6581 0.6581 0.5236 0.5236 0.2165 0.3545 0.3545 0.4663 0.4663 0.2824 0.3432 0.3432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21747.95421277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15427100 PAW double counting = 18926.89417945 -18782.44145534 entropy T*S EENTRO = 0.06535523 eigenvalues EBANDS = -2144.13053181 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71264191 eV energy without entropy = -383.77799714 energy(sigma->0) = -383.73442698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 54) --------------------------------------- eigenvalue-minimisations : 252 total energy-change (2. order) :-0.2257897E-03 (-0.1408873E-05) number of electron 184.0000008 magnetization augmentation part 6.1568053 magnetization Broyden mixing: rms(total) = 0.11217E-01 rms(broyden)= 0.11217E-01 rms(prec ) = 0.12210E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3518 7.9649 7.1097 7.1097 4.3457 2.4776 1.2345 1.2345 2.1532 1.3779 1.3779 1.7154 1.0198 1.0198 1.3856 1.3856 0.9430 0.9430 0.5324 0.5324 0.7141 0.7141 0.9401 0.9401 0.0519 0.7969 0.7969 0.7930 0.3289 0.3289 0.6785 0.6785 0.5834 0.5834 0.6633 0.6633 0.4129 0.4129 0.4754 0.4754 0.2562 0.3098 0.3098 0.3551 0.3551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21747.82351531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15351012 PAW double counting = 18926.84483502 -18782.39191806 entropy T*S EENTRO = 0.06512223 eigenvalues EBANDS = -2144.26065402 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71286770 eV energy without entropy = -383.77798993 energy(sigma->0) = -383.73457511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 55) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.4271533E-03 (-0.1105133E-04) number of electron 184.0000008 magnetization augmentation part 6.1567646 magnetization Broyden mixing: rms(total) = 0.92801E-02 rms(broyden)= 0.92797E-02 rms(prec ) = 0.99817E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4093 7.5967 7.5967 6.3154 3.7624 2.1895 2.1895 1.7459 1.7459 2.2276 2.2276 1.3972 1.3972 0.8910 0.8910 1.1162 1.1162 0.8172 0.8172 0.8937 0.8937 0.8367 0.8367 0.2176 0.2176 0.0535 0.6626 0.6626 0.3229 0.3229 0.5525 0.5525 0.4451 0.4451 0.2085 0.2085 0.5279 0.3083 0.3882 0.3869 0.3869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21748.28472148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15476041 PAW double counting = 18930.82660963 -18786.37465818 entropy T*S EENTRO = 0.06552031 eigenvalues EBANDS = -2143.79970357 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71244054 eV energy without entropy = -383.77796085 energy(sigma->0) = -383.73428065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 56) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.8087611E-04 (-0.3792360E-04) number of electron 184.0000008 magnetization augmentation part 6.1566886 magnetization Broyden mixing: rms(total) = 0.57195E-02 rms(broyden)= 0.57118E-02 rms(prec ) = 0.58711E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3769 7.6046 7.6046 6.3154 3.7716 1.7810 1.7810 2.1782 2.1782 2.2137 2.2137 1.4221 1.4221 0.8793 0.8793 1.1018 1.1018 0.8178 0.8178 0.8582 0.8582 0.8544 0.8544 0.0570 0.1834 0.1834 0.0183 0.6721 0.6721 0.3930 0.3930 0.5616 0.5616 0.5477 0.4371 0.4371 0.1737 0.2107 0.2493 0.4030 0.4030 0.3863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21748.57981528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15400555 PAW double counting = 18936.93630526 -18792.48655142 entropy T*S EENTRO = 0.06519124 eigenvalues EBANDS = -2143.50140911 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71252142 eV energy without entropy = -383.77771266 energy(sigma->0) = -383.73425183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 57) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.4178697E-04 (-0.1440524E-04) number of electron 184.0000008 magnetization augmentation part 6.1566058 magnetization Broyden mixing: rms(total) = 0.54387E-02 rms(broyden)= 0.54379E-02 rms(prec ) = 0.55664E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3554 7.4689 7.4689 6.3975 3.7751 1.8053 1.8053 2.2077 2.2077 2.1834 2.1834 1.4494 1.4494 0.8854 0.8854 1.1043 1.1043 0.3060 0.8272 0.8272 0.8698 0.8698 0.8249 0.8249 0.0527 0.2054 0.2054 0.6668 0.6668 0.3739 0.3739 0.5675 0.5675 0.5481 0.4414 0.4414 0.2148 0.2148 0.4061 0.4061 0.2207 0.2472 0.3770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21748.58660885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15395226 PAW double counting = 18936.82873401 -18792.37902984 entropy T*S EENTRO = 0.06518998 eigenvalues EBANDS = -2143.49455310 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71256321 eV energy without entropy = -383.77775318 energy(sigma->0) = -383.73429320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 58) --------------------------------------- eigenvalue-minimisations : 252 total energy-change (2. order) :-0.4884077E-04 (-0.7278187E-05) number of electron 184.0000008 magnetization augmentation part 6.1566964 magnetization Broyden mixing: rms(total) = 0.64481E-02 rms(broyden)= 0.64468E-02 rms(prec ) = 0.67905E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3376 6.7526 6.7526 6.5359 3.8515 2.2763 2.2763 2.1834 2.1834 2.2494 2.2494 1.4101 1.4101 0.9281 0.9281 1.1073 1.1073 0.8071 0.8071 0.3536 0.3536 0.8587 0.8587 0.8322 0.8322 0.4285 0.4285 0.0550 0.3228 0.3228 0.6581 0.6581 0.5821 0.5821 0.4447 0.4447 0.2593 0.2593 0.2144 0.2144 0.5280 0.4104 0.4104 0.3903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21748.46101067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15355021 PAW double counting = 18936.79683859 -18792.34696281 entropy T*S EENTRO = 0.06537542 eigenvalues EBANDS = -2143.62015513 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71261205 eV energy without entropy = -383.77798747 energy(sigma->0) = -383.73440385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 59) --------------------------------------- eigenvalue-minimisations : 412 total energy-change (2. order) :-0.5295890E-03 (-0.6060654E-04) number of electron 184.0000008 magnetization augmentation part 6.1569305 magnetization Broyden mixing: rms(total) = 0.10610E-01 rms(broyden)= 0.10607E-01 rms(prec ) = 0.11528E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3318 6.8419 6.8419 6.5921 3.8767 2.1531 2.1531 2.1512 2.1512 2.1998 2.1998 1.4908 1.4908 1.0166 1.0166 1.0893 1.0893 0.6393 0.6393 0.8463 0.8463 0.8731 0.8731 0.8524 0.8524 0.2779 0.2779 0.0538 0.6694 0.6694 0.3369 0.3369 0.6078 0.6078 0.4499 0.4499 0.2327 0.2327 0.2215 0.2215 0.5475 0.4149 0.4149 0.3996 0.3996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21748.03104502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15176413 PAW double counting = 18929.51974629 -18785.06774859 entropy T*S EENTRO = 0.06540692 eigenvalues EBANDS = -2144.05101770 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71314164 eV energy without entropy = -383.77854855 energy(sigma->0) = -383.73494394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 60) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1103872E-03 (-0.2968975E-04) number of electron 184.0000008 magnetization augmentation part 6.1570261 magnetization Broyden mixing: rms(total) = 0.11383E-01 rms(broyden)= 0.11383E-01 rms(prec ) = 0.12380E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1931 5.5357 5.5357 3.4549 3.0795 3.0795 1.8584 1.8584 2.2132 1.2504 1.2504 1.4317 1.4317 1.4508 1.4508 0.7733 0.7733 0.9799 0.8017 0.8017 0.8752 0.8752 0.0487 0.2081 0.2081 0.5521 0.5521 0.6516 0.3334 0.3334 0.4727 0.4727 0.2043 0.2043 0.2493 0.2493 0.4511 0.4511 0.4870 0.4079 0.4249 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21747.98645985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15071989 PAW double counting = 18930.43291787 -18785.98218503 entropy T*S EENTRO = 0.06537466 eigenvalues EBANDS = -2144.09337189 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71325202 eV energy without entropy = -383.77862668 energy(sigma->0) = -383.73504358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 61) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.5268930E-04 (-0.1128545E-04) number of electron 184.0000008 magnetization augmentation part 6.1571866 magnetization Broyden mixing: rms(total) = 0.10289E-01 rms(broyden)= 0.10289E-01 rms(prec ) = 0.11317E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1854 5.9280 5.9280 2.6225 3.0896 3.0896 2.5644 1.7690 1.7690 1.7973 1.7973 1.0944 1.0944 0.5538 0.7826 0.7826 1.1537 1.1537 0.9688 0.7727 0.7727 0.8412 0.8412 0.0506 0.8034 0.2629 0.2629 0.3580 0.3580 0.5057 0.5057 0.5919 0.5607 0.5607 0.1925 0.1925 0.2545 0.2545 0.4582 0.4582 0.4018 0.4018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21747.95820950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14884392 PAW double counting = 18935.94603673 -18791.49739793 entropy T*S EENTRO = 0.06543939 eigenvalues EBANDS = -2144.11776966 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71330471 eV energy without entropy = -383.77874411 energy(sigma->0) = -383.73511784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 62) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.1156173E-03 (-0.3494629E-04) number of electron 184.0000008 magnetization augmentation part 6.1573431 magnetization Broyden mixing: rms(total) = 0.10049E-01 rms(broyden)= 0.10049E-01 rms(prec ) = 0.10892E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2014 6.0474 6.0474 3.1037 3.2609 3.2609 2.3550 2.3550 1.8960 1.8960 0.9917 0.9917 1.4231 0.8672 0.8672 1.1476 1.1476 0.3672 0.9876 0.9876 0.9637 0.7883 0.7883 0.8184 0.0510 0.2681 0.2681 0.4126 0.4126 0.5140 0.5140 0.5749 0.5749 0.5890 0.2029 0.2029 0.2202 0.2320 0.4117 0.4117 0.3531 0.4425 0.4425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21748.04508216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14790488 PAW double counting = 18945.29936087 -18800.85390248 entropy T*S EENTRO = 0.06555380 eigenvalues EBANDS = -2144.02677635 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71318909 eV energy without entropy = -383.77874290 energy(sigma->0) = -383.73504036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 63) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.1618101E-03 (-0.1078356E-04) number of electron 184.0000008 magnetization augmentation part 6.1572991 magnetization Broyden mixing: rms(total) = 0.91242E-02 rms(broyden)= 0.91232E-02 rms(prec ) = 0.96384E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2023 6.0007 6.0007 3.2386 3.1046 3.1046 2.6543 2.6543 1.9575 1.9575 1.1952 1.1952 1.4216 1.1287 1.1287 0.7825 0.7825 0.4032 0.9758 0.9758 0.9585 0.8323 0.8323 0.0498 0.2424 0.2424 0.8143 0.3641 0.3641 0.5612 0.5612 0.6007 0.6007 0.4650 0.4650 0.5641 0.1909 0.1909 0.2702 0.2702 0.3764 0.3764 0.4211 0.4211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21748.21874035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14812557 PAW double counting = 18947.07661691 -18802.63186609 entropy T*S EENTRO = 0.06547537 eigenvalues EBANDS = -2143.85239103 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71302728 eV energy without entropy = -383.77850265 energy(sigma->0) = -383.73485241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 64) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1621339E-04 (-0.8448942E-05) number of electron 184.0000008 magnetization augmentation part 6.1571385 magnetization Broyden mixing: rms(total) = 0.86763E-02 rms(broyden)= 0.86759E-02 rms(prec ) = 0.91161E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1973 6.0666 6.0666 3.1829 3.0201 3.0201 2.9606 2.9606 1.9264 1.9264 1.1806 1.1806 1.1823 1.1823 1.2956 0.7858 0.7858 0.3830 1.0173 1.0173 0.9535 0.8137 0.8137 0.8141 0.0517 0.4334 0.4334 0.5760 0.5760 0.3211 0.3211 0.4552 0.4552 0.5888 0.5888 0.5748 0.5120 0.1895 0.1895 0.2977 0.2977 0.2725 0.2725 0.3973 0.3399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21748.27120010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14827776 PAW double counting = 18946.05299229 -18801.60766482 entropy T*S EENTRO = 0.06542912 eigenvalues EBANDS = -2143.80063009 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71304350 eV energy without entropy = -383.77847262 energy(sigma->0) = -383.73485321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 65) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) : 0.1542078E-04 (-0.1226085E-05) number of electron 184.0000008 magnetization augmentation part 6.1570996 magnetization Broyden mixing: rms(total) = 0.74639E-02 rms(broyden)= 0.74637E-02 rms(prec ) = 0.78271E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1698 10.6406 3.4807 2.0918 2.0918 2.3832 1.3066 1.3066 1.6607 1.6607 1.3437 1.3437 1.4586 1.4586 0.4985 0.7150 0.7150 1.0723 1.0723 1.0734 0.0549 0.8421 0.8421 0.5495 0.5495 0.2170 0.2170 0.6056 0.6056 0.6366 0.6366 0.2188 0.2188 0.2054 0.4317 0.4317 0.3009 0.3655 0.4595 0.4595 0.5699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21748.33075643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14832220 PAW double counting = 18943.45564798 -18799.00961450 entropy T*S EENTRO = 0.06536055 eigenvalues EBANDS = -2143.74174020 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71302808 eV energy without entropy = -383.77838863 energy(sigma->0) = -383.73481493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 66) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.5852612E-04 (-0.4530471E-04) number of electron 184.0000008 magnetization augmentation part 6.1567888 magnetization Broyden mixing: rms(total) = 0.43527E-02 rms(broyden)= 0.43389E-02 rms(prec ) = 0.45733E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1644 10.4627 3.5001 2.1063 2.1063 2.4462 2.1498 2.1498 1.3498 1.3498 0.6649 1.3450 1.3450 1.3197 1.1699 1.1699 0.7533 0.7533 0.8752 0.8752 0.8760 0.8760 0.0565 0.5963 0.5963 0.7062 0.7062 0.2095 0.2095 0.5044 0.5044 0.4887 0.4887 0.2344 0.2344 0.1895 0.4464 0.4464 0.2837 0.4396 0.3786 0.3786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21748.63799684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15072298 PAW double counting = 18933.33639367 -18788.88738871 entropy T*S EENTRO = 0.06491834 eigenvalues EBANDS = -2143.43937132 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71296955 eV energy without entropy = -383.77788789 energy(sigma->0) = -383.73460900 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 67) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.8339521E-05 (-0.1276784E-04) number of electron 184.0000008 magnetization augmentation part 6.1565769 magnetization Broyden mixing: rms(total) = 0.43990E-02 rms(broyden)= 0.43987E-02 rms(prec ) = 0.45280E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1476 10.4053 3.3719 2.1320 2.1320 2.4307 2.2180 2.2180 1.3469 1.3469 0.7601 1.3525 1.3525 1.4730 1.1439 1.1439 0.7527 0.7527 0.8538 0.8538 0.8590 0.8590 0.0667 0.5758 0.5758 0.1823 0.1823 0.6025 0.6025 0.6596 0.6596 0.3485 0.3485 0.2908 0.2908 0.1951 0.2455 0.4573 0.4573 0.4130 0.4130 0.5034 0.3683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21748.60320225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15098344 PAW double counting = 18933.73188731 -18789.28290979 entropy T*S EENTRO = 0.06498859 eigenvalues EBANDS = -2143.47447751 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71297789 eV energy without entropy = -383.77796648 energy(sigma->0) = -383.73464075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 68) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.8343086E-06 (-0.6627038E-06) number of electron 184.0000008 magnetization augmentation part 6.1565769 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.45804674 -Hartree energ DENC = -21748.59955357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15108241 PAW double counting = 18933.83231308 -18789.38348066 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----------------------------------------------------------------------------------- 10.74502 10.93283 6.20955 -0.029408 -0.024854 0.029225 10.61117 8.69591 8.39197 -0.062705 0.042434 -0.041935 13.53078 9.54448 5.92590 0.004435 -0.000090 0.007377 18.98062 12.91971 5.23468 -0.011710 0.012699 0.005333 18.01876 11.03162 7.51935 -0.015955 0.006309 0.001429 19.35668 15.03015 7.53992 -0.002539 0.002693 0.002705 10.04165 10.40167 7.87112 0.227921 0.056944 0.060171 12.59517 11.14904 6.14501 -0.055788 0.002722 0.027824 6.88091 10.45451 8.38477 0.122090 0.196575 -0.080849 5.61833 8.72960 10.50834 0.065071 -0.045962 0.065088 6.30843 7.54138 7.77075 0.053173 -0.075848 0.006731 17.68695 11.66999 5.79550 -0.020311 -0.007071 -0.000099 18.81126 14.68956 5.78249 -0.011675 -0.017541 -0.001482 17.52036 9.17352 3.69377 0.014032 -0.020103 0.019059 16.58884 6.48517 4.69225 0.053642 0.098940 0.107401 19.53354 7.10447 4.71845 0.065838 0.003958 -0.055756 10.43824 11.53724 9.01093 -0.002066 -0.018799 -0.039170 8.39341 10.37118 7.76445 -0.161238 -0.033071 0.007219 12.98308 11.84373 7.63043 0.059243 0.003137 -0.005532 12.98952 12.17781 4.90089 0.054063 0.011813 -0.010561 16.17708 12.37804 5.70993 0.008289 -0.000290 -0.006054 17.71154 10.37890 4.78955 -0.001347 -0.006748 -0.008553 17.16632 14.98603 5.60941 -0.005158 0.008159 0.005065 19.64448 15.67640 4.73403 -0.001679 0.008876 -0.002455 6.29281 8.89505 8.89666 -0.042031 -0.069914 0.013586 6.12705 7.96362 6.11446 -0.030628 0.018733 -0.007410 4.10662 9.51041 10.81140 -0.007033 0.000171 -0.022469 17.89513 7.61046 4.33808 -0.062664 -0.027342 -0.022204 20.76384 8.02782 3.95168 -0.007446 0.000151 0.038368 15.86915 5.62234 3.38717 0.006118 -0.019803 -0.047105 10.44345 10.21704 5.42586 0.015895 0.005179 -0.011098 10.27520 11.89960 5.95506 0.017765 -0.005170 -0.009199 11.33594 11.90354 8.86792 -0.053680 -0.026869 0.002912 10.34993 7.92446 7.65121 0.010667 -0.013665 0.013601 10.13905 8.41917 9.34719 0.004299 -0.012743 0.002362 11.70146 8.67147 8.54144 -0.014059 0.000177 0.001098 14.61353 9.73420 5.88035 0.022822 -0.008736 0.003888 13.24370 9.05806 4.98162 0.001243 -0.013754 -0.011172 13.34562 8.83392 6.74374 -0.005346 -0.007470 0.012357 13.90384 12.14327 7.72348 -0.036296 -0.012528 0.002225 13.94873 12.24062 4.73043 -0.018105 0.005175 0.020845 6.83192 11.34074 9.58803 -0.016711 -0.016545 -0.000570 6.01560 11.01926 7.30893 -0.013051 -0.020785 0.017699 5.41854 7.26677 10.72321 -0.001201 0.025465 -0.009703 6.56580 9.31209 11.49989 -0.004856 -0.002367 -0.025922 7.60742 6.80874 7.85833 -0.024521 0.020346 0.006630 5.18121 6.64809 8.17061 -0.005085 0.015915 -0.004876 6.93651 8.25707 5.57419 0.020629 0.000935 -0.011066 5.28743 8.43222 5.78268 -0.001803 0.003549 -0.005649 4.08274 10.50185 11.03653 0.002773 0.030355 0.007400 3.26573 9.23404 10.30969 -0.017629 -0.003423 -0.004179 19.98246 12.55231 5.51529 0.002075 -0.006439 0.001972 18.95744 12.93580 4.13006 -0.005570 -0.000438 -0.005652 16.24061 13.35938 5.63869 -0.012704 -0.014242 -0.001225 18.98188 10.50003 7.56112 -0.002353 0.001285 0.004163 17.23515 10.32116 7.82411 -0.004523 0.005984 0.001323 18.04519 11.84278 8.26261 -0.007371 0.003324 0.000115 19.19883 16.08587 7.81240 0.000521 -0.004823 0.001553 20.42449 14.80200 7.68027 -0.002659 -0.002207 0.001302 18.78667 14.41897 8.25588 0.001257 0.000389 -0.001871 16.85400 15.90346 5.56573 0.000991 -0.007408 0.001141 20.18218 16.39014 5.10972 -0.003690 -0.004557 -0.002393 16.09002 9.13285 3.26349 -0.000976 -0.001189 -0.002368 18.39574 9.49388 2.53048 -0.003354 0.003256 -0.003802 17.18501 5.46851 5.60948 -0.008824 -0.011233 -0.011654 15.48265 7.24073 5.34169 -0.000791 -0.028977 -0.013453 19.80988 7.22621 6.18142 -0.001982 0.002838 0.008695 19.64649 5.67534 4.29689 -0.010017 0.006082 0.009269 21.16151 8.84430 4.40595 -0.011644 0.000217 -0.005524 20.85245 8.08690 2.94138 0.002745 -0.001114 -0.003833 15.20332 6.08641 2.77429 -0.022390 0.004782 -0.011551 16.39161 4.91279 2.87904 0.004974 -0.015453 -0.008738 ----------------------------------------------------------------------------------- total drift: 0.007609 0.085340 0.018559 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.7129787246 eV energy without entropy= -383.7779778171 energy(sigma->0) = -383.73464509 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.670 1.493 0.013 2.177 2 0.672 1.504 0.017 2.193 3 0.672 1.505 0.017 2.195 4 0.671 1.493 0.013 2.177 5 0.672 1.505 0.017 2.194 6 0.671 1.504 0.017 2.193 7 0.666 0.957 0.332 1.955 8 0.673 0.960 0.316 1.950 9 0.673 0.966 0.276 1.915 10 0.679 0.982 0.235 1.896 11 0.680 0.981 0.236 1.897 12 0.664 0.956 0.334 1.954 13 0.672 0.959 0.317 1.948 14 0.671 0.965 0.278 1.914 15 0.678 0.983 0.237 1.898 16 0.678 0.978 0.239 1.896 17 1.244 2.949 0.011 4.203 18 1.233 2.979 0.004 4.216 19 1.244 2.945 0.010 4.198 20 1.246 2.941 0.011 4.197 21 1.243 2.945 0.010 4.198 22 1.230 2.990 0.004 4.224 23 1.241 2.955 0.010 4.205 24 1.245 2.944 0.010 4.200 25 0.977 2.187 0.006 3.170 26 0.962 2.240 0.014 3.216 27 0.965 2.231 0.014 3.210 28 0.974 2.197 0.006 3.177 29 0.958 2.246 0.014 3.218 30 0.964 2.235 0.014 3.213 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 0.162 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 0.160 41 0.152 0.006 0.000 0.158 42 0.152 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 0.153 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 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.08 55.78 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): 434.001 User time (sec): 423.637 System time (sec): 10.364 Elapsed time (sec): 434.239 Maximum memory used (kb): 3077132. Average memory used (kb): N/A Minor page faults: 427861 Major page faults: 0 Voluntary context switches: 6425