vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 00:50:37 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 38 1.10 37 1.10 8 1.87 4 0.633 0.646 0.349- 52 1.10 53 1.11 13 1.86 12 1.88 5 0.601 0.552 0.501- 57 1.10 56 1.10 55 1.10 12 1.87 6 0.645 0.752 0.503- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.335 0.520 0.525- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.420 0.558 0.410- 20 1.66 19 1.68 1 1.86 3 1.87 9 0.229 0.523 0.559- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.187 0.436 0.701- 45 1.49 44 1.49 27 1.73 25 1.76 11 0.210 0.377 0.518- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.590 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- 68 1.49 67 1.49 29 1.72 28 1.75 17 0.348 0.577 0.601- 33 0.98 7 1.66 18 0.280 0.518 0.518- 9 1.64 7 1.65 19 0.433 0.592 0.509- 40 0.97 8 1.68 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 1.75 10 1.76 11 1.76 26 0.204 0.398 0.408- 48 1.02 49 1.02 11 1.72 27 0.137 0.476 0.721- 50 1.02 51 1.02 10 1.73 28 0.597 0.381 0.289- 14 1.73 16 1.75 15 1.76 29 0.692 0.401 0.263- 70 1.01 69 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 1.49 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 0.385- 26 1.02 50 0.136 0.525 0.736- 27 1.02 51 0.109 0.462 0.687- 27 1.02 52 0.666 0.628 0.368- 4 1.10 53 0.632 0.647 0.275- 4 1.11 54 0.541 0.668 0.376- 21 0.99 55 0.633 0.525 0.504- 5 1.10 56 0.575 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 1.01 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) 0.358082720 0.546650690 0.414084870 0.353726590 0.434853820 0.559432720 0.450988970 0.477337360 0.395032100 0.632702960 0.646000280 0.348966550 0.600654860 0.551535320 0.501259910 0.645221290 0.751512820 0.502656240 0.334761660 0.520050040 0.524759060 0.419735100 0.557523070 0.409641260 0.229377510 0.522826060 0.558994690 0.187283010 0.436406660 0.700656340 0.210299350 0.376995820 0.518124080 0.589592040 0.583498600 0.386381040 0.627066180 0.734464320 0.385483110 0.583993580 0.458636070 0.246290610 0.552884900 0.324191630 0.312758870 0.651054320 0.355156000 0.314570470 0.347936240 0.576818520 0.600732150 0.279885340 0.518369140 0.517704820 0.432741930 0.592323140 0.508536350 0.432894490 0.608851440 0.326650420 0.539294370 0.618988880 0.380790880 0.590389360 0.518985610 0.319310720 0.572244580 0.749306200 0.373907250 0.654866180 0.783781510 0.315621150 0.209725690 0.444709680 0.593172690 0.204235140 0.398293880 0.407697680 0.136854300 0.475508220 0.720730740 0.596538850 0.380560480 0.289202830 0.692159870 0.401368240 0.263389150 0.528940820 0.281108090 0.226030400 0.348107520 0.510919450 0.361729020 0.342506800 0.594996130 0.397033160 0.377840820 0.595214370 0.591166170 0.345033230 0.396244320 0.510136020 0.338026540 0.421003350 0.623104510 0.390048680 0.433587060 0.569412900 0.487114540 0.486804080 0.391910130 0.441432000 0.452977200 0.332039680 0.444874940 0.441721410 0.449504940 0.463459390 0.607163930 0.514834110 0.464870840 0.611905720 0.315219840 0.227709500 0.567000960 0.639242690 0.200537030 0.550940390 0.487338730 0.180584420 0.363328320 0.714896430 0.218831210 0.465605280 0.766650550 0.253585560 0.340473360 0.523927990 0.172712100 0.332362280 0.544703170 0.231212310 0.412851180 0.371617330 0.176209180 0.421607780 0.385488720 0.136077260 0.525090860 0.735801570 0.108808530 0.461688220 0.687239100 0.666115380 0.627624370 0.367700710 0.631953300 0.646771030 0.275295220 0.541473060 0.668050260 0.375951540 0.632774900 0.524951460 0.503991300 0.574551760 0.516003700 0.521579150 0.601554450 0.592071840 0.550829090 0.639961620 0.804285850 0.520814930 0.680812870 0.740111410 0.512006940 0.626232760 0.720956370 0.550384650 0.561791440 0.795163920 0.371038380 0.672742930 0.819510780 0.340680360 0.536331540 0.456658060 0.217577270 0.613205970 0.474662460 0.168740650 0.572835290 0.273431990 0.374014420 0.516091200 0.362107480 0.356100990 0.660334770 0.361264520 0.412112080 0.654849740 0.283720820 0.286464680 0.705349000 0.442188240 0.293769910 0.695076050 0.404312410 0.196105480 0.506787750 0.304356360 0.184898010 0.546381900 0.245635700 0.191930010 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) 0.35808272 0.54665069 0.41408487 0.35372659 0.43485382 0.55943272 0.45098897 0.47733736 0.39503210 0.63270296 0.64600028 0.34896655 0.60065486 0.55153532 0.50125991 0.64522129 0.75151282 0.50265624 0.33476166 0.52005004 0.52475906 0.41973510 0.55752307 0.40964126 0.22937751 0.52282606 0.55899469 0.18728301 0.43640666 0.70065634 0.21029935 0.37699582 0.51812408 0.58959204 0.58349860 0.38638104 0.62706618 0.73446432 0.38548311 0.58399358 0.45863607 0.24629061 0.55288490 0.32419163 0.31275887 0.65105432 0.35515600 0.31457047 0.34793624 0.57681852 0.60073215 0.27988534 0.51836914 0.51770482 0.43274193 0.59232314 0.50853635 0.43289449 0.60885144 0.32665042 0.53929437 0.61898888 0.38079088 0.59038936 0.51898561 0.31931072 0.57224458 0.74930620 0.37390725 0.65486618 0.78378151 0.31562115 0.20972569 0.44470968 0.59317269 0.20423514 0.39829388 0.40769768 0.13685430 0.47550822 0.72073074 0.59653885 0.38056048 0.28920283 0.69215987 0.40136824 0.26338915 0.52894082 0.28110809 0.22603040 0.34810752 0.51091945 0.36172902 0.34250680 0.59499613 0.39703316 0.37784082 0.59521437 0.59116617 0.34503323 0.39624432 0.51013602 0.33802654 0.42100335 0.62310451 0.39004868 0.43358706 0.56941290 0.48711454 0.48680408 0.39191013 0.44143200 0.45297720 0.33203968 0.44487494 0.44172141 0.44950494 0.46345939 0.60716393 0.51483411 0.46487084 0.61190572 0.31521984 0.22770950 0.56700096 0.63924269 0.20053703 0.55094039 0.48733873 0.18058442 0.36332832 0.71489643 0.21883121 0.46560528 0.76665055 0.25358556 0.34047336 0.52392799 0.17271210 0.33236228 0.54470317 0.23121231 0.41285118 0.37161733 0.17620918 0.42160778 0.38548872 0.13607726 0.52509086 0.73580157 0.10880853 0.46168822 0.68723910 0.66611538 0.62762437 0.36770071 0.63195330 0.64677103 0.27529522 0.54147306 0.66805026 0.37595154 0.63277490 0.52495146 0.50399130 0.57455176 0.51600370 0.52157915 0.60155445 0.59207184 0.55082909 0.63996162 0.80428585 0.52081493 0.68081287 0.74011141 0.51200694 0.62623276 0.72095637 0.55038465 0.56179144 0.79516392 0.37103838 0.67274293 0.81951078 0.34068036 0.53633154 0.45665806 0.21757727 0.61320597 0.47466246 0.16874065 0.57283529 0.27343199 0.37401442 0.51609120 0.36210748 0.35610099 0.66033477 0.36126452 0.41211208 0.65484974 0.28372082 0.28646468 0.70534900 0.44218824 0.29376991 0.69507605 0.40431241 0.19610548 0.50678775 0.30435636 0.18489801 0.54638190 0.24563570 0.19193001 position of ions in cartesian coordinates (Angst): 10.74248160 10.93301380 6.21127305 10.61179770 8.69707640 8.39149080 13.52966910 9.54674720 5.92548150 18.98108880 12.92000560 5.23449825 18.01964580 11.03070640 7.51889865 19.35663870 15.03025640 7.53984360 10.04284980 10.40100080 7.87138590 12.59205300 11.15046140 6.14461890 6.88132530 10.45652120 8.38492035 5.61849030 8.72813320 10.50984510 6.30898050 7.53991640 7.77186120 17.68776120 11.66997200 5.79571560 18.81198540 14.68928640 5.78224665 17.51980740 9.17272140 3.69435915 16.58654700 6.48383260 4.69138305 19.53162960 7.10312000 4.71855705 10.43808720 11.53637040 9.01098225 8.39656020 10.36738280 7.76557230 12.98225790 11.84646280 7.62804525 12.98683470 12.17702880 4.89975630 16.17883110 12.37977760 5.71186320 17.71168080 10.37971220 4.78966080 17.16733740 14.98612400 5.60860875 19.64598540 15.67563020 4.73431725 6.29177070 8.89419360 8.89759035 6.12705420 7.96587760 6.11546520 4.10562900 9.51016440 10.81096110 17.89616550 7.61120960 4.33804245 20.76479610 8.02736480 3.95083725 15.86822460 5.62216180 3.39045600 10.44322560 10.21838900 5.42593530 10.27520400 11.89992260 5.95549740 11.33522460 11.90428740 8.86749255 10.35099690 7.92488640 7.65204030 10.14079620 8.42006700 9.34656765 11.70146040 8.67174120 8.54119350 14.61343620 9.73608160 5.87865195 13.24296000 9.05954400 4.98059520 13.34624820 8.83442820 6.74257410 13.90378170 12.14327860 7.72251165 13.94612520 12.23811440 4.72829760 6.83128500 11.34001920 9.58864035 6.01611090 11.01880780 7.31008095 5.41753260 7.26656640 10.72344645 6.56493630 9.31210560 11.49975825 7.60756680 6.80946720 7.85891985 5.18136300 6.64724560 8.17054755 6.93636930 8.25702360 5.57425995 5.28627540 8.43215560 5.78233080 4.08231780 10.50181720 11.03702355 3.26425590 9.23376440 10.30858650 19.98346140 12.55248740 5.51551065 18.95859900 12.93542060 4.12942830 16.24419180 13.36100520 5.63927310 18.98324700 10.49902920 7.55986950 17.23655280 10.32007400 7.82368725 18.04663350 11.84143680 8.26243635 19.19884860 16.08571700 7.81222395 20.42438610 14.80222820 7.68010410 18.78698280 14.41912740 8.25576975 16.85374320 15.90327840 5.56557570 20.18228790 16.39021560 5.11020540 16.08994620 9.13316120 3.26365905 18.39617910 9.49324920 2.53110975 17.18505870 5.46863980 5.61021630 15.48273600 7.24214960 5.34151485 19.81004310 7.22529040 6.18168120 19.64549220 5.67441640 4.29697020 21.16047000 8.84376480 4.40654865 20.85228150 8.08624820 2.94158220 15.20363250 6.08712720 2.77347015 16.39145700 4.91271400 2.87895015 -------------------------------------------------------------------------------------------------------- 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 1508472. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7994. 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 4250 (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) : 0.1509409E+04 (-0.4351505E+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 = 15401.38007560 -Hartree energ DENC = -20919.89336460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78615893 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00110389 eigenvalues EBANDS = -1041.71226384 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1509.40945438 eV energy without entropy = 1509.41055827 energy(sigma->0) = 1509.40982234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1256498E+04 (-0.1178740E+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 = 15401.38007560 -Hartree energ DENC = -20919.89336460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78615893 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04017421 eigenvalues EBANDS = -2298.25132478 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 252.91167153 eV energy without entropy = 252.87149733 energy(sigma->0) = 252.89828013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.6081021E+03 (-0.6042604E+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 = 15401.38007560 -Hartree energ DENC = -20919.89336460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78615893 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01941640 eigenvalues EBANDS = -2906.33262403 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.19038551 eV energy without entropy = -355.20980191 energy(sigma->0) = -355.19685765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7807841E+02 (-0.7775398E+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 = 15401.38007560 -Hartree energ DENC = -20919.89336460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78615893 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03370227 eigenvalues EBANDS = -2984.42532111 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.26879673 eV energy without entropy = -433.30249900 energy(sigma->0) = -433.28003082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.1840515E+01 (-0.1837486E+01) number of electron 183.9999999 magnetization augmentation part 8.2887612 magnetization Broyden mixing: rms(total) = 0.42610E+01 rms(broyden)= 0.42585E+01 rms(prec ) = 0.44207E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38007560 -Hartree energ DENC = -20919.89336460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78615893 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03416637 eigenvalues EBANDS = -2986.26630033 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.10931185 eV energy without entropy = -435.14347822 energy(sigma->0) = -435.12070064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4591036E+02 (-0.1491232E+02) number of electron 183.9999999 magnetization augmentation part 6.4037240 magnetization Broyden mixing: rms(total) = 0.20819E+01 rms(broyden)= 0.20812E+01 rms(prec ) = 0.21196E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1513 1.1513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38007560 -Hartree energ DENC = -21346.32101637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.11225967 PAW double counting = 10128.14571669 -9982.65454755 entropy T*S EENTRO = 0.04387904 eigenvalues EBANDS = -2534.14702493 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.19895226 eV energy without entropy = -389.24283130 energy(sigma->0) = -389.21357861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3452473E+01 (-0.1261714E+01) number of electron 184.0000001 magnetization augmentation part 6.1084747 magnetization Broyden mixing: rms(total) = 0.10393E+01 rms(broyden)= 0.10390E+01 rms(prec ) = 0.10645E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2876 1.2876 1.2876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38007560 -Hartree energ DENC = -21486.60948275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.31894274 PAW double counting = 15047.57457629 -14902.81456295 entropy T*S EENTRO = 0.05202004 eigenvalues EBANDS = -2397.88975426 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.74647970 eV energy without entropy = -385.79849973 energy(sigma->0) = -385.76381971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1404935E+01 (-0.3076723E+00) number of electron 184.0000000 magnetization augmentation part 6.2041369 magnetization Broyden mixing: rms(total) = 0.43017E+00 rms(broyden)= 0.43012E+00 rms(prec ) = 0.44865E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4709 2.2683 1.0722 1.0722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38007560 -Hartree energ DENC = -21556.70978771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.26412784 PAW double counting = 17248.86853114 -17104.32658330 entropy T*S EENTRO = 0.01729774 eigenvalues EBANDS = -2330.07691164 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.34154473 eV energy without entropy = -384.35884248 energy(sigma->0) = -384.34731065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.5696376E+00 (-0.6743440E-01) number of electron 184.0000000 magnetization augmentation part 6.1755973 magnetization Broyden mixing: rms(total) = 0.96836E-01 rms(broyden)= 0.96755E-01 rms(prec ) = 0.11649E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3804 2.2825 1.0147 1.0147 1.2097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38007560 -Hartree energ DENC = -21638.17118783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.46013767 PAW double counting = 18933.57689954 -18789.34003235 entropy T*S EENTRO = 0.02632856 eigenvalues EBANDS = -2251.94583394 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.77190716 eV energy without entropy = -383.79823572 energy(sigma->0) = -383.78068335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) : 0.5594298E-01 (-0.1481637E-01) number of electron 184.0000000 magnetization augmentation part 6.1645006 magnetization Broyden mixing: rms(total) = 0.76445E-01 rms(broyden)= 0.76346E-01 rms(prec ) = 0.92169E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2557 2.2767 1.2961 0.9781 0.9781 0.7493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38007560 -Hartree energ DENC = -21659.46107664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.03246202 PAW double counting = 19005.94460568 -18861.66629980 entropy T*S EENTRO = 0.02947031 eigenvalues EBANDS = -2231.21690694 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71596418 eV energy without entropy = -383.74543449 energy(sigma->0) = -383.72578762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1630984E-01 (-0.7803741E-02) number of electron 184.0000000 magnetization augmentation part 6.1622851 magnetization Broyden mixing: rms(total) = 0.57962E-01 rms(broyden)= 0.57851E-01 rms(prec ) = 0.73633E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2886 2.0408 2.0408 1.1273 1.1273 0.8879 0.5073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38007560 -Hartree energ DENC = -21668.94000747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.21101470 PAW double counting = 19010.27309497 -18865.95775917 entropy T*S EENTRO = 0.02936121 eigenvalues EBANDS = -2221.93713978 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69965434 eV energy without entropy = -383.72901555 energy(sigma->0) = -383.70944141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.2608411E-01 (-0.2243106E-02) number of electron 184.0000000 magnetization augmentation part 6.1640947 magnetization Broyden mixing: rms(total) = 0.26797E-01 rms(broyden)= 0.26769E-01 rms(prec ) = 0.42266E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3731 2.5469 2.5469 1.0589 1.0589 0.9556 0.9556 0.4885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38007560 -Hartree energ DENC = -21688.13704517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.53034244 PAW double counting = 18988.13567318 -18843.75000593 entropy T*S EENTRO = 0.02830629 eigenvalues EBANDS = -2203.10262222 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67357023 eV energy without entropy = -383.70187652 energy(sigma->0) = -383.68300566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.1005376E-01 (-0.1766246E-02) number of electron 184.0000000 magnetization augmentation part 6.1605449 magnetization Broyden mixing: rms(total) = 0.21336E-01 rms(broyden)= 0.21311E-01 rms(prec ) = 0.31063E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4471 2.9404 2.6306 1.2735 1.2735 1.0490 1.0490 0.8477 0.5128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38007560 -Hartree energ DENC = -21707.97712917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.88105504 PAW double counting = 18978.12549305 -18833.70269568 entropy T*S EENTRO = 0.02948561 eigenvalues EBANDS = -2183.64150652 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66351647 eV energy without entropy = -383.69300208 energy(sigma->0) = -383.67334501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1029767E-01 (-0.2541838E-02) number of electron 184.0000000 magnetization augmentation part 6.1558434 magnetization Broyden mixing: rms(total) = 0.24679E-01 rms(broyden)= 0.24594E-01 rms(prec ) = 0.29216E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3848 3.2767 2.5055 1.2141 1.2141 1.0325 1.0325 0.8291 0.8291 0.5296 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38007560 -Hartree energ DENC = -21724.37129955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06871118 PAW double counting = 18945.03036608 -18800.59783063 entropy T*S EENTRO = 0.03395800 eigenvalues EBANDS = -2167.45950040 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67381414 eV energy without entropy = -383.70777213 energy(sigma->0) = -383.68513347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.2710105E-02 (-0.7591768E-03) number of electron 184.0000000 magnetization augmentation part 6.1561807 magnetization Broyden mixing: rms(total) = 0.14044E-01 rms(broyden)= 0.14015E-01 rms(prec ) = 0.18595E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3434 3.4080 2.4925 1.2724 1.2724 1.0337 1.0337 0.8932 0.8932 0.5676 0.5676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38007560 -Hartree energ DENC = -21727.46383979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09373109 PAW double counting = 18942.75774618 -18798.31817565 entropy T*S EENTRO = 0.03434665 eigenvalues EBANDS = -2164.40211391 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67652424 eV energy without entropy = -383.71087090 energy(sigma->0) = -383.68797313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.6478756E-02 (-0.2174581E-03) number of electron 184.0000000 magnetization augmentation part 6.1570809 magnetization Broyden mixing: rms(total) = 0.10862E-01 rms(broyden)= 0.10842E-01 rms(prec ) = 0.15530E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3566 3.7268 2.5054 1.4097 1.4097 1.0720 1.0720 0.8878 0.8878 0.7135 0.7135 0.5243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38007560 -Hartree energ DENC = -21731.53143211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11857364 PAW double counting = 18939.98002378 -18795.53801577 entropy T*S EENTRO = 0.03716586 eigenvalues EBANDS = -2160.37109959 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68300300 eV energy without entropy = -383.72016886 energy(sigma->0) = -383.69539162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.5001428E-02 (-0.1766518E-03) number of electron 184.0000000 magnetization augmentation part 6.1566826 magnetization Broyden mixing: rms(total) = 0.14179E-01 rms(broyden)= 0.14154E-01 rms(prec ) = 0.18884E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3511 3.8525 2.4833 0.9114 1.3736 1.3736 0.8898 0.8898 1.1958 1.0568 0.8288 0.8288 0.5292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38007560 -Hartree energ DENC = -21735.41402185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13668815 PAW double counting = 18934.35940752 -18789.91448917 entropy T*S EENTRO = 0.04119547 eigenvalues EBANDS = -2156.51856574 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68800443 eV energy without entropy = -383.72919990 energy(sigma->0) = -383.70173625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.1775934E-03 (-0.1474277E-03) number of electron 184.0000000 magnetization augmentation part 6.1568939 magnetization Broyden mixing: rms(total) = 0.10621E-01 rms(broyden)= 0.10589E-01 rms(prec ) = 0.13796E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4079 4.2829 1.2630 2.4186 2.0629 1.1416 1.1416 1.0943 1.0943 0.8579 0.8579 0.9187 0.5359 0.6332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38007560 -Hartree energ DENC = -21735.77128151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14748282 PAW double counting = 18933.67486339 -18789.22951480 entropy T*S EENTRO = 0.03596509 eigenvalues EBANDS = -2156.16712303 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68782683 eV energy without entropy = -383.72379193 energy(sigma->0) = -383.69981520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.6314185E-02 (-0.2379771E-03) number of electron 184.0000000 magnetization augmentation part 6.1574398 magnetization Broyden mixing: rms(total) = 0.56520E-02 rms(broyden)= 0.56143E-02 rms(prec ) = 0.80453E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5253 5.5635 2.7024 1.3642 2.3617 1.1277 1.1277 1.1519 1.1031 1.1031 0.8852 0.8852 0.8127 0.5354 0.6309 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38007560 -Hartree energ DENC = -21738.87418487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16083889 PAW double counting = 18933.13155275 -18788.68459109 entropy T*S EENTRO = 0.03362248 eigenvalues EBANDS = -2153.08316039 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69414102 eV energy without entropy = -383.72776350 energy(sigma->0) = -383.70534851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.9303771E-02 (-0.1034126E-03) number of electron 184.0000000 magnetization augmentation part 6.1568074 magnetization Broyden mixing: rms(total) = 0.54111E-02 rms(broyden)= 0.54067E-02 rms(prec ) = 0.67026E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5238 5.9245 2.7603 1.4305 2.3750 1.2317 1.2317 1.2274 1.0563 1.0563 0.8708 0.8708 0.5344 0.8065 0.7819 0.6992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38007560 -Hartree energ DENC = -21742.65562950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16934332 PAW double counting = 18931.40609403 -18786.95883640 entropy T*S EENTRO = 0.03379735 eigenvalues EBANDS = -2149.31999477 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70344479 eV energy without entropy = -383.73724213 energy(sigma->0) = -383.71471057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.4404213E-02 (-0.4685748E-04) number of electron 184.0000000 magnetization augmentation part 6.1567336 magnetization Broyden mixing: rms(total) = 0.41456E-02 rms(broyden)= 0.41322E-02 rms(prec ) = 0.50051E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5668 6.3933 2.9016 1.4428 2.3675 1.8100 1.1088 1.1088 0.9355 0.9355 1.1362 1.1362 0.9262 0.8401 0.8401 0.5350 0.6512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38007560 -Hartree energ DENC = -21743.31977741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16553355 PAW double counting = 18933.27991338 -18788.83224869 entropy T*S EENTRO = 0.03173672 eigenvalues EBANDS = -2148.65478775 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70784900 eV energy without entropy = -383.73958573 energy(sigma->0) = -383.71842791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7567725E-02 (-0.8441657E-04) number of electron 184.0000000 magnetization augmentation part 6.1565391 magnetization Broyden mixing: rms(total) = 0.26852E-02 rms(broyden)= 0.26633E-02 rms(prec ) = 0.31314E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6340 7.1528 3.4100 1.4465 2.3591 2.3591 1.2088 1.2088 1.1498 1.1498 0.9028 0.9028 0.9918 0.5352 0.8218 0.7667 0.7667 0.6454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38007560 -Hartree energ DENC = -21744.21289678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15584520 PAW double counting = 18939.10811257 -18794.65908077 entropy T*S EENTRO = 0.03058344 eigenvalues EBANDS = -2147.75976159 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71541673 eV energy without entropy = -383.74600017 energy(sigma->0) = -383.72561121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.3371686E-02 (-0.2457732E-04) number of electron 184.0000000 magnetization augmentation part 6.1566030 magnetization Broyden mixing: rms(total) = 0.26737E-02 rms(broyden)= 0.26713E-02 rms(prec ) = 0.29166E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6497 7.5293 3.7718 1.4461 2.4073 2.4073 1.3259 1.3259 0.9199 0.9199 1.1105 1.0465 1.0465 0.8238 0.8238 0.5350 0.8389 0.7380 0.6776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38007560 -Hartree energ DENC = -21744.57544039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14891209 PAW double counting = 18940.36223741 -18795.91248722 entropy T*S EENTRO = 0.03014643 eigenvalues EBANDS = -2147.39393793 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71878841 eV energy without entropy = -383.74893484 energy(sigma->0) = -383.72883722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1309789E-02 (-0.8007080E-05) number of electron 184.0000000 magnetization augmentation part 6.1565838 magnetization Broyden mixing: rms(total) = 0.22340E-02 rms(broyden)= 0.22323E-02 rms(prec ) = 0.24740E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6507 7.6515 3.9515 1.4452 2.4495 2.4495 1.4221 1.4221 0.9954 0.9954 1.2001 1.0529 1.0529 0.8639 0.8639 0.8658 0.5352 0.7563 0.7563 0.6340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38007560 -Hartree energ DENC = -21744.66153670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14614889 PAW double counting = 18939.61106768 -18795.16123025 entropy T*S EENTRO = 0.03006665 eigenvalues EBANDS = -2147.30639567 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72009820 eV energy without entropy = -383.75016486 energy(sigma->0) = -383.73012042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7513172E-03 (-0.6223168E-05) number of electron 184.0000000 magnetization augmentation part 6.1564639 magnetization Broyden mixing: rms(total) = 0.10893E-02 rms(broyden)= 0.10861E-02 rms(prec ) = 0.12407E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6621 7.8002 4.2106 1.4449 2.4341 2.4341 1.6260 1.6260 1.3056 1.0248 1.0248 1.0754 1.0754 0.8943 0.8943 0.9117 0.7749 0.7749 0.5351 0.6554 0.7199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38007560 -Hartree energ DENC = -21744.71754138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14528202 PAW double counting = 18938.67845419 -18794.22869796 entropy T*S EENTRO = 0.03050888 eigenvalues EBANDS = -2147.25063647 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72084952 eV energy without entropy = -383.75135840 energy(sigma->0) = -383.73101915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.5028981E-03 (-0.1762071E-05) number of electron 184.0000000 magnetization augmentation part 6.1564390 magnetization Broyden mixing: rms(total) = 0.73265E-03 rms(broyden)= 0.73070E-03 rms(prec ) = 0.85023E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6974 8.1626 4.6798 1.4448 2.5796 2.5796 1.6187 1.5236 1.5236 1.0227 1.0227 0.9023 0.9023 1.1020 1.1020 0.9787 0.9787 0.5352 0.8037 0.8037 0.7330 0.6468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38007560 -Hartree energ DENC = -21744.76720147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14485231 PAW double counting = 18938.38140269 -18793.93175182 entropy T*S EENTRO = 0.03082658 eigenvalues EBANDS = -2147.20126189 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72135242 eV energy without entropy = -383.75217900 energy(sigma->0) = -383.73162795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 260 total energy-change (2. order) :-0.4127415E-03 (-0.2795246E-05) number of electron 184.0000000 magnetization augmentation part 6.1564314 magnetization Broyden mixing: rms(total) = 0.62525E-03 rms(broyden)= 0.62051E-03 rms(prec ) = 0.69138E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6879 8.1528 4.8788 1.4448 2.5751 2.5751 1.8380 1.8380 1.0580 1.0580 0.9099 0.9099 1.1744 1.1744 1.0969 1.0969 0.9484 0.8480 0.8480 0.5352 0.7936 0.7368 0.6421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38007560 -Hartree energ DENC = -21744.79247088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14434220 PAW double counting = 18937.83680036 -18793.38728551 entropy T*S EENTRO = 0.03097308 eigenvalues EBANDS = -2147.17590561 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72176516 eV energy without entropy = -383.75273824 energy(sigma->0) = -383.73208952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1442915E-03 (-0.4139731E-06) number of electron 184.0000000 magnetization augmentation part 6.1563931 magnetization Broyden mixing: rms(total) = 0.48129E-03 rms(broyden)= 0.48121E-03 rms(prec ) = 0.52754E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7298 8.3411 5.1362 1.4448 2.6579 2.6579 2.1711 2.1711 1.3442 1.3442 1.0444 1.0444 1.1409 1.1409 0.9168 0.9168 0.9358 0.9358 0.9367 0.5352 0.8079 0.8079 0.6422 0.7118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38007560 -Hartree energ DENC = -21744.80378626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14468506 PAW double counting = 18937.96254775 -18793.51324742 entropy T*S EENTRO = 0.03087304 eigenvalues EBANDS = -2147.16476281 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72190945 eV energy without entropy = -383.75278249 energy(sigma->0) = -383.73220046 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.1592120E-03 (-0.6934378E-06) number of electron 184.0000000 magnetization augmentation part 6.1563793 magnetization Broyden mixing: rms(total) = 0.29320E-03 rms(broyden)= 0.29253E-03 rms(prec ) = 0.31863E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7464 8.5283 5.5128 1.4448 3.0064 2.4184 2.3452 1.8631 1.8631 1.0366 1.0366 1.2850 1.1476 1.1476 0.9123 0.9123 1.0362 1.0362 0.5352 0.9202 0.9202 0.8220 0.8220 0.7179 0.6429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38007560 -Hartree energ DENC = -21744.81645841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14464812 PAW double counting = 18937.77577043 -18793.32650418 entropy T*S EENTRO = 0.03078913 eigenvalues EBANDS = -2147.15209495 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72206866 eV energy without entropy = -383.75285779 energy(sigma->0) = -383.73233171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4446986E-04 (-0.2942677E-06) number of electron 184.0000000 magnetization augmentation part 6.1564173 magnetization Broyden mixing: rms(total) = 0.13722E-03 rms(broyden)= 0.13703E-03 rms(prec ) = 0.15905E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7549 8.5964 5.7558 3.2460 1.4448 2.3522 2.3522 2.0958 2.0958 1.2141 1.2141 1.0490 1.0490 1.1607 1.1607 0.9160 0.9160 0.9981 0.9981 0.8947 0.8947 0.5352 0.7913 0.7913 0.6433 0.7063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38007560 -Hartree energ DENC = -21744.81543686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14447762 PAW double counting = 18937.75413802 -18793.30474399 entropy T*S EENTRO = 0.03082685 eigenvalues EBANDS = -2147.15315596 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72211313 eV energy without entropy = -383.75293998 energy(sigma->0) = -383.73238875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.3072175E-04 (-0.1710278E-06) number of electron 184.0000000 magnetization augmentation part 6.1564309 magnetization Broyden mixing: rms(total) = 0.12472E-03 rms(broyden)= 0.12457E-03 rms(prec ) = 0.13856E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7596 8.7263 6.0585 3.6468 1.4448 2.4433 2.2224 1.7611 1.7611 1.5395 1.5395 1.0433 1.0433 1.1613 1.1613 0.9160 0.9160 0.5352 0.9938 0.9938 0.9780 0.9432 0.9432 0.8098 0.8098 0.6433 0.7141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38007560 -Hartree energ DENC = -21744.81404430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14449625 PAW double counting = 18937.81454344 -18793.36512066 entropy T*S EENTRO = 0.03080139 eigenvalues EBANDS = -2147.15460117 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72214385 eV energy without entropy = -383.75294525 energy(sigma->0) = -383.73241098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.1965749E-04 (-0.8975972E-07) number of electron 184.0000000 magnetization augmentation part 6.1564336 magnetization Broyden mixing: rms(total) = 0.13258E-03 rms(broyden)= 0.13243E-03 rms(prec ) = 0.14099E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7591 8.7550 6.2397 3.7668 1.4448 2.3929 2.3929 1.8478 1.8478 1.7560 1.0643 1.0643 1.1986 1.1986 1.2224 1.2224 0.9184 0.9184 1.0052 1.0052 0.5352 0.9580 0.9580 0.8039 0.8039 0.8209 0.6431 0.7120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38007560 -Hartree energ DENC = -21744.81922880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14452189 PAW double counting = 18937.81618310 -18793.36674347 entropy T*S EENTRO = 0.03081176 eigenvalues EBANDS = -2147.14948918 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72216351 eV energy without entropy = -383.75297527 energy(sigma->0) = -383.73243410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.6000671E-05 (-0.2823315E-07) number of electron 184.0000000 magnetization augmentation part 6.1564336 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.38007560 -Hartree energ DENC = -21744.82122204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14455594 PAW double counting = 18937.82878347 -18793.37935905 entropy T*S EENTRO = 0.03083708 eigenvalues EBANDS = -2147.14754611 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72216951 eV energy without entropy = -383.75300660 energy(sigma->0) = -383.73244854 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201 (the norm of the test charge is 1.0000) 1 -57.2773 2 -57.2762 3 -57.4332 4 -57.9630 5 -57.8760 6 -58.2812 7 -92.9149 8 -93.0006 9 -93.1018 10 -92.8809 11 -92.8520 12 -93.5745 13 -93.8489 14 -93.4464 15 -93.0945 16 -93.2012 17 -79.2289 18 -79.6872 19 -79.9448 20 -79.5837 21 -80.0175 22 -80.1480 23 -80.7937 24 -80.5368 25 -72.0109 26 -72.2254 27 -72.3786 28 -72.2427 29 -72.7040 30 -72.4972 31 -41.3758 32 -41.2960 33 -43.3091 34 -41.0920 35 -41.0558 36 -41.1204 37 -41.2588 38 -41.2356 39 -41.2356 40 -44.2544 41 -43.7946 42 -39.8760 43 -39.7907 44 -39.9160 45 -39.9012 46 -39.8238 47 -39.8700 48 -42.9526 49 -42.9601 50 -43.0719 51 -43.0810 52 -42.0566 53 -41.9811 54 -43.9039 55 -41.6697 56 -41.6373 57 -41.7109 58 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-5.8311 2.00020 89 -5.7654 2.00109 90 -5.6247 2.01825 91 -5.4404 2.05708 92 -5.3740 1.92339 93 -1.0620 -0.00000 94 -0.6342 -0.00000 95 -0.4573 -0.00000 96 -0.3909 -0.00000 97 -0.3382 -0.00000 98 -0.2099 -0.00000 99 -0.1138 -0.00000 100 0.0796 -0.00000 101 0.0991 0.00000 102 0.1281 0.00000 103 0.1747 0.00000 104 0.2880 0.00000 105 0.3182 0.00000 106 0.3679 0.00000 107 0.4174 0.00000 108 0.4435 0.00000 109 0.4953 0.00000 110 0.5188 0.00000 111 0.5329 0.00000 112 0.6071 0.00000 113 0.6350 0.00000 114 0.6373 0.00000 115 0.7189 0.00000 116 0.7253 0.00000 117 0.7469 0.00000 118 0.7915 0.00000 119 0.8189 0.00000 120 0.8748 0.00000 121 0.8980 0.00000 122 0.9296 0.00000 123 0.9408 0.00000 124 0.9771 0.00000 125 0.9949 0.00000 126 1.0195 0.00000 127 1.0348 0.00000 128 1.0664 0.00000 129 1.0872 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.161 13.511 0.001 -0.003 -0.001 -0.002 0.009 0.004 13.511 17.965 0.001 -0.004 -0.002 -0.003 0.013 0.006 0.001 0.001 -4.300 -0.002 0.001 8.415 0.004 -0.002 -0.003 -0.004 -0.002 -4.296 -0.002 0.004 8.406 0.003 -0.001 -0.002 0.001 -0.002 -4.294 -0.002 0.003 8.404 -0.002 -0.003 8.415 0.004 -0.002 -18.601 -0.008 0.004 0.009 0.013 0.004 8.406 0.003 -0.008 -18.585 -0.006 0.004 0.006 -0.002 0.003 8.404 0.004 -0.006 -18.580 total augmentation occupancy for first ion, spin component: 1 7.259 -3.075 0.060 -0.174 -0.107 0.008 -0.027 -0.017 -3.075 1.328 -0.044 0.140 0.080 -0.005 0.015 0.009 0.060 -0.044 1.593 -0.001 -0.000 0.139 0.005 -0.003 -0.174 0.140 -0.001 1.597 -0.006 0.005 0.129 0.003 -0.107 0.080 -0.000 -0.006 1.595 -0.003 0.003 0.126 0.008 -0.005 0.139 0.005 -0.003 0.012 0.001 -0.000 -0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.001 -0.017 0.009 -0.003 0.003 0.126 -0.000 0.001 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4852.52985 5105.09747 5443.74032 2071.75901 918.91935 -2143.60068 Hartree 6623.84352 7173.42334 7947.55882 1798.72384 747.92311 -1964.44488 E(xc) -723.02449 -723.72317 -724.89993 0.69495 0.41150 -0.19866 Local -13410.96337-14255.36825-15427.50842 -3843.53455 -1639.84220 4112.87048 n-local -64.77671 -63.04151 -66.69660 0.57433 0.57395 0.67380 augment 8.16957 9.82134 13.57833 -1.44431 -1.07915 -0.18848 Kinetic 2689.38559 2729.68479 2789.88234 -26.81954 -26.61995 -4.93164 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -12.0733051 -11.3432483 -11.5823879 -0.0462697 0.2866055 0.1799477 in kB -2.1492862 -2.0193217 -2.0618933 -0.0082369 0.0510214 0.0320342 external PRESSURE = -2.0768337 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.108E+03 -.273E+02 0.113E+03 -.106E+03 0.266E+02 -.110E+03 -.138E+01 0.678E+00 -.308E+01 -.257E-04 -.540E-04 -.197E-05 -.725E+01 0.156E+03 -.725E+02 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0.141E-04 -.745E+02 -.492E+02 -.253E+02 0.774E+02 0.550E+02 0.286E+02 -.289E+01 -.577E+01 -.329E+01 -.118E-04 -.306E-04 -.984E-05 -.468E+02 0.524E+01 0.875E+02 0.475E+02 -.487E+01 -.948E+02 -.683E+00 -.366E+00 0.723E+01 -.128E-04 0.201E-04 0.319E-04 0.577E+02 -.414E+01 0.625E+02 -.624E+02 0.733E+01 -.667E+02 0.475E+01 -.321E+01 0.428E+01 -.108E-03 0.891E-04 -.106E-03 -.321E+02 0.784E+02 0.512E+02 0.357E+02 -.834E+02 -.547E+02 -.361E+01 0.505E+01 0.354E+01 0.438E-04 -.647E-04 -.916E-04 ----------------------------------------------------------------------------------------------- -.105E+03 -.624E+02 0.595E+01 -.163E-12 0.270E-12 -.355E-13 0.105E+03 0.625E+02 -.593E+01 -.166E-02 -.174E-03 -.104E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.74248 10.93301 6.21127 0.044488 0.000334 -0.029212 10.61180 8.69708 8.39149 0.006971 -0.012605 -0.001191 13.52967 9.54675 5.92548 0.025592 -0.025493 -0.009443 18.98109 12.92001 5.23450 0.008006 -0.014821 -0.004226 18.01965 11.03071 7.51890 0.004883 0.000010 0.000549 19.35664 15.03026 7.53984 0.001190 -0.005575 -0.004683 10.04285 10.40100 7.87139 0.007485 0.011514 0.012721 12.59205 11.15046 6.14462 -0.001676 -0.014189 0.016071 6.88133 10.45652 8.38492 0.033323 -0.070194 -0.004253 5.61849 8.72813 10.50985 -0.017338 0.030668 -0.033942 6.30898 7.53992 7.77186 -0.009733 0.036497 -0.018706 17.68776 11.66997 5.79572 -0.019137 0.030454 0.016991 18.81199 14.68929 5.78225 -0.010739 0.005170 0.005402 17.51981 9.17272 3.69436 0.004847 0.058449 0.001441 16.58655 6.48383 4.69138 0.045591 0.041714 0.067865 19.53163 7.10312 4.71856 0.031533 0.015864 0.006502 10.43809 11.53637 9.01098 0.044802 0.021267 -0.006577 8.39656 10.36738 7.76557 -0.099853 0.024370 0.008126 12.98226 11.84646 7.62805 0.043963 0.007854 0.022445 12.98683 12.17703 4.89976 0.053642 0.019239 -0.016720 16.17883 12.37978 5.71186 0.001942 -0.010676 -0.008036 17.71168 10.37971 4.78966 -0.002236 -0.059761 -0.043148 17.16734 14.98612 5.60861 -0.013157 0.007426 0.003480 19.64599 15.67563 4.73432 -0.002301 0.005511 -0.004388 6.29177 8.89419 8.89759 0.015652 0.022329 -0.006575 6.12705 7.96588 6.11547 -0.024246 -0.017277 0.015308 4.10563 9.51016 10.81096 0.005572 -0.016401 0.001769 17.89617 7.61121 4.33804 -0.030015 -0.039128 0.015670 20.76480 8.02736 3.95084 -0.043069 -0.036275 0.072843 15.86822 5.62216 3.39046 -0.035661 -0.063809 -0.166771 10.44323 10.21839 5.42594 -0.001273 -0.004431 0.003561 10.27520 11.89992 5.95550 -0.006372 0.006440 -0.001990 11.33522 11.90429 8.86749 -0.030142 -0.018586 0.007254 10.35100 7.92489 7.65204 -0.008233 0.000341 -0.008501 10.14080 8.42007 9.34657 -0.013464 -0.001655 0.011093 11.70146 8.67174 8.54119 0.010064 0.002880 0.002631 14.61344 9.73608 5.87865 -0.009558 -0.004532 0.008295 13.24296 9.05954 4.98060 0.003452 -0.001809 0.008413 13.34625 8.83443 6.74257 -0.005585 0.000560 0.007526 13.90378 12.14328 7.72251 -0.036964 -0.011560 -0.001189 13.94613 12.23811 4.72830 -0.027495 0.007275 0.019512 6.83129 11.34002 9.58864 0.005266 0.015014 0.002345 6.01611 11.01881 7.31008 -0.001331 0.011318 -0.014004 5.41753 7.26657 10.72345 0.005779 -0.003650 0.001514 6.56494 9.31211 11.49976 0.007631 0.002148 0.008032 7.60757 6.80947 7.85892 0.004998 -0.007286 -0.004323 5.18136 6.64725 8.17055 -0.002110 -0.000440 0.002453 6.93637 8.25702 5.57426 0.017743 0.009112 -0.009666 5.28628 8.43216 5.78233 0.019234 -0.005398 0.007085 4.08232 10.50182 11.03702 0.002452 0.002571 -0.003838 3.26426 9.23376 10.30859 0.022106 0.009358 0.012751 19.98346 12.55249 5.51551 -0.013369 0.001452 -0.002145 18.95860 12.93542 4.12943 -0.006694 0.001705 0.007593 16.24419 13.36101 5.63927 -0.015723 -0.009548 -0.002090 18.98325 10.49903 7.55987 -0.012920 0.007136 0.006097 17.23655 10.32007 7.82369 -0.010493 0.000832 0.003527 18.04663 11.84144 8.26244 -0.006934 0.005477 0.002169 19.19885 16.08572 7.81222 -0.001330 0.002672 0.002264 20.42439 14.80223 7.68010 0.000717 -0.002367 0.002500 18.78698 14.41913 8.25577 -0.002910 -0.003084 0.002958 16.85374 15.90328 5.56558 0.004958 -0.011901 0.001458 20.18229 16.39022 5.11021 -0.001048 -0.002250 -0.002520 16.08995 9.13316 3.26366 0.000657 -0.004807 0.001145 18.39618 9.49325 2.53111 -0.006909 0.000803 0.003531 17.18506 5.46864 5.61022 -0.001524 0.009738 -0.012627 15.48274 7.24215 5.34151 0.013203 -0.007747 -0.005729 19.81004 7.22529 6.18168 -0.002801 0.001766 -0.008018 19.64549 5.67442 4.29697 0.006223 0.006005 -0.001193 21.16047 8.84376 4.40655 0.015516 0.011966 -0.001786 20.85228 8.08625 2.94158 0.009144 0.011625 -0.065022 15.20363 6.08713 2.77347 0.036104 -0.026372 0.052383 16.39146 4.91271 2.87895 -0.030383 0.046760 0.047238 ----------------------------------------------------------------------------------- total drift: 0.004620 0.086203 0.016434 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.7221695128 eV energy without entropy= -383.7530065971 energy(sigma->0) = -383.73244854 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.494 0.013 2.178 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.194 4 0.671 1.493 0.013 2.177 5 0.672 1.505 0.017 2.194 6 0.671 1.505 0.017 2.193 7 0.666 0.959 0.334 1.959 8 0.673 0.961 0.317 1.951 9 0.673 0.964 0.273 1.911 10 0.679 0.981 0.236 1.895 11 0.679 0.980 0.236 1.896 12 0.664 0.956 0.334 1.955 13 0.672 0.959 0.318 1.949 14 0.671 0.965 0.278 1.914 15 0.679 0.983 0.237 1.898 16 0.679 0.979 0.238 1.896 17 1.245 2.945 0.011 4.201 18 1.233 2.980 0.004 4.217 19 1.244 2.945 0.010 4.198 20 1.246 2.941 0.011 4.198 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 0.976 2.189 0.006 3.170 26 0.961 2.241 0.014 3.216 27 0.964 2.232 0.014 3.210 28 0.974 2.197 0.006 3.177 29 0.960 2.243 0.014 3.217 30 0.963 2.236 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 0.161 0.002 0.000 0.164 38 0.161 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 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.146 0.006 0.000 0.152 55 0.161 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.153 64 0.152 0.001 0.000 0.153 65 0.151 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 0.166 71 0.160 0.004 0.000 0.164 72 0.160 0.004 0.000 0.165 -------------------------------------------------- tot 33.08 55.78 3.04 91.90 total amount of memory used by VASP MPI-rank0 1508472. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7994. 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): 319.463 User time (sec): 313.614 System time (sec): 5.849 Elapsed time (sec): 319.713 Maximum memory used (kb): 2911692. Average memory used (kb): N/A Minor page faults: 249559 Major page faults: 0 Voluntary context switches: 5033