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 10:23:22 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.221 0.526 0.336- 31 1.10 32 1.11 8 1.84 7 1.87 2 0.274 0.395 0.290- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.144 0.455 0.239- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.654 0.643 0.476- 52 1.10 53 1.13 12 1.88 13 1.90 5 0.564 0.580 0.522- 56 1.08 57 1.09 55 1.14 12 1.86 6 0.589 0.776 0.474- 59 1.10 60 1.11 58 1.11 13 1.92 7 0.275 0.488 0.295- 18 1.65 17 1.66 2 1.87 1 1.87 8 0.175 0.534 0.257- 20 1.67 19 1.68 1 1.84 3 1.87 9 0.363 0.536 0.369- 42 1.48 43 1.51 18 1.61 25 1.74 10 0.443 0.469 0.341- 44 1.48 45 1.56 25 1.73 27 1.74 11 0.380 0.418 0.494- 46 1.49 47 1.50 26 1.73 25 1.75 12 0.611 0.579 0.442- 21 1.63 22 1.64 5 1.86 4 1.88 13 0.640 0.729 0.429- 23 1.68 24 1.69 4 1.90 6 1.92 14 0.631 0.423 0.424- 63 1.49 64 1.49 22 1.65 28 1.76 15 0.564 0.323 0.353- 66 1.47 65 1.50 30 1.74 28 1.79 16 0.560 0.367 0.549- 68 1.49 67 1.51 29 1.71 28 1.77 17 0.288 0.518 0.195- 33 0.98 7 1.66 18 0.311 0.514 0.370- 9 1.61 7 1.65 19 0.200 0.562 0.163- 40 0.96 8 1.68 20 0.139 0.595 0.286- 41 0.97 8 1.67 21 0.590 0.590 0.343- 54 0.97 12 1.63 22 0.630 0.503 0.453- 12 1.64 14 1.65 23 0.633 0.718 0.319- 61 0.97 13 1.68 24 0.685 0.780 0.439- 62 0.98 13 1.69 25 0.395 0.468 0.402- 10 1.73 9 1.74 11 1.75 26 0.353 0.457 0.581- 49 1.02 48 1.02 11 1.73 27 0.446 0.553 0.315- 50 0.97 51 1.12 10 1.74 28 0.584 0.373 0.442- 14 1.76 16 1.77 15 1.79 29 0.596 0.386 0.635- 70 1.02 69 1.02 16 1.71 30 0.598 0.259 0.314- 71 1.02 72 1.02 15 1.74 31 0.211 0.497 0.396- 1 1.10 32 0.231 0.576 0.361- 1 1.11 33 0.263 0.542 0.166- 17 0.98 34 0.269 0.372 0.355- 2 1.10 35 0.306 0.376 0.263- 2 1.10 36 0.248 0.378 0.245- 2 1.10 37 0.118 0.461 0.189- 3 1.10 38 0.129 0.438 0.301- 3 1.10 39 0.166 0.414 0.216- 3 1.10 40 0.181 0.584 0.120- 19 0.96 41 0.111 0.581 0.312- 20 0.97 42 0.378 0.556 0.279- 9 1.48 43 0.368 0.594 0.432- 9 1.51 44 0.480 0.447 0.401- 10 1.48 45 0.448 0.423 0.258- 10 1.56 46 0.348 0.366 0.464- 11 1.49 47 0.420 0.387 0.535- 11 1.50 48 0.321 0.475 0.572- 26 1.02 49 0.368 0.488 0.625- 26 1.02 50 0.477 0.569 0.317- 27 0.97 51 0.425 0.590 0.350- 27 1.12 52 0.646 0.646 0.547- 4 1.10 53 0.691 0.638 0.472- 4 1.13 54 0.602 0.623 0.303- 21 0.97 55 0.573 0.598 0.592- 5 1.14 56 0.553 0.529 0.522- 5 1.08 57 0.538 0.611 0.495- 5 1.09 58 0.588 0.827 0.445- 6 1.11 59 0.591 0.783 0.547- 6 1.10 60 0.557 0.753 0.459- 6 1.11 61 0.639 0.754 0.278- 23 0.97 62 0.685 0.809 0.492- 24 0.98 63 0.640 0.417 0.327- 14 1.49 64 0.670 0.399 0.479- 14 1.49 65 0.522 0.290 0.386- 15 1.50 66 0.556 0.365 0.274- 15 1.47 67 0.523 0.417 0.561- 16 1.51 68 0.542 0.298 0.560- 16 1.49 69 0.601 0.435 0.652- 29 1.02 70 0.623 0.358 0.650- 29 1.02 71 0.623 0.270 0.270- 30 1.02 72 0.607 0.220 0.354- 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) 0.221453600 0.525885760 0.336459200 0.274226450 0.394949850 0.289835100 0.144164530 0.454551630 0.238699090 0.653838040 0.642618310 0.475895760 0.564252250 0.580148760 0.522284460 0.589384750 0.775693410 0.474221210 0.274688360 0.488371670 0.294886290 0.175136630 0.534430280 0.256563840 0.362741090 0.535645990 0.369404100 0.443434830 0.468725710 0.341464460 0.379979130 0.418335210 0.493976440 0.611150850 0.578885280 0.441561690 0.640355050 0.728630830 0.429351450 0.631493700 0.423108680 0.423955250 0.563559860 0.323008560 0.352606460 0.560117290 0.366957860 0.549253250 0.287901410 0.518125950 0.195247490 0.310947980 0.513927750 0.369797300 0.199641210 0.562187910 0.163083690 0.139493400 0.594530250 0.286080920 0.589585870 0.589736510 0.342612060 0.630119130 0.502543590 0.452900270 0.632598180 0.717685990 0.319460640 0.685007760 0.779615390 0.439411130 0.394568480 0.467551700 0.402452330 0.352618490 0.457220530 0.581452370 0.445875940 0.553122230 0.314551920 0.584118570 0.373322150 0.442038110 0.595516540 0.385901890 0.634658140 0.598093770 0.259423970 0.314309840 0.210735980 0.497370410 0.395627860 0.230770790 0.576203720 0.360633800 0.263407710 0.541676750 0.165584250 0.268905560 0.371706000 0.355493330 0.305989750 0.375932100 0.263117170 0.247574700 0.377863140 0.244650010 0.117708540 0.460834320 0.188833990 0.128624300 0.437587580 0.301148520 0.166288210 0.414310040 0.215694030 0.180853510 0.583760310 0.119544010 0.111463450 0.580600180 0.311639420 0.377640660 0.556432660 0.279328470 0.367845530 0.594313400 0.432213670 0.480014800 0.447027760 0.401048770 0.447696330 0.422881850 0.257930190 0.348299680 0.365578350 0.463722510 0.420446220 0.386878760 0.534858550 0.321085470 0.475103360 0.572342290 0.367863010 0.488482460 0.625496410 0.476634240 0.568707000 0.316571950 0.424628180 0.590205660 0.350287900 0.646106210 0.646289110 0.547498760 0.691358460 0.638105160 0.472380540 0.602039700 0.623182390 0.303364390 0.572984640 0.597552180 0.592271400 0.552606170 0.528797400 0.522388370 0.537548380 0.610762060 0.494681070 0.587752250 0.826559440 0.444937190 0.590507690 0.782838250 0.547163870 0.556764650 0.752582340 0.459119470 0.638694450 0.753846540 0.277615370 0.684539550 0.808967590 0.491911910 0.640372010 0.416664280 0.326713090 0.669786650 0.398650380 0.478750070 0.522140970 0.289928750 0.386303700 0.555666920 0.365402460 0.273834210 0.522731070 0.416970820 0.560860610 0.542031890 0.297989760 0.559941330 0.600583050 0.434864740 0.651940990 0.622969020 0.358199950 0.649970210 0.622687600 0.270427990 0.269927360 0.607266730 0.220421860 0.353992660 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) 0.22145360 0.52588576 0.33645920 0.27422645 0.39494985 0.28983510 0.14416453 0.45455163 0.23869909 0.65383804 0.64261831 0.47589576 0.56425225 0.58014876 0.52228446 0.58938475 0.77569341 0.47422121 0.27468836 0.48837167 0.29488629 0.17513663 0.53443028 0.25656384 0.36274109 0.53564599 0.36940410 0.44343483 0.46872571 0.34146446 0.37997913 0.41833521 0.49397644 0.61115085 0.57888528 0.44156169 0.64035505 0.72863083 0.42935145 0.63149370 0.42310868 0.42395525 0.56355986 0.32300856 0.35260646 0.56011729 0.36695786 0.54925325 0.28790141 0.51812595 0.19524749 0.31094798 0.51392775 0.36979730 0.19964121 0.56218791 0.16308369 0.13949340 0.59453025 0.28608092 0.58958587 0.58973651 0.34261206 0.63011913 0.50254359 0.45290027 0.63259818 0.71768599 0.31946064 0.68500776 0.77961539 0.43941113 0.39456848 0.46755170 0.40245233 0.35261849 0.45722053 0.58145237 0.44587594 0.55312223 0.31455192 0.58411857 0.37332215 0.44203811 0.59551654 0.38590189 0.63465814 0.59809377 0.25942397 0.31430984 0.21073598 0.49737041 0.39562786 0.23077079 0.57620372 0.36063380 0.26340771 0.54167675 0.16558425 0.26890556 0.37170600 0.35549333 0.30598975 0.37593210 0.26311717 0.24757470 0.37786314 0.24465001 0.11770854 0.46083432 0.18883399 0.12862430 0.43758758 0.30114852 0.16628821 0.41431004 0.21569403 0.18085351 0.58376031 0.11954401 0.11146345 0.58060018 0.31163942 0.37764066 0.55643266 0.27932847 0.36784553 0.59431340 0.43221367 0.48001480 0.44702776 0.40104877 0.44769633 0.42288185 0.25793019 0.34829968 0.36557835 0.46372251 0.42044622 0.38687876 0.53485855 0.32108547 0.47510336 0.57234229 0.36786301 0.48848246 0.62549641 0.47663424 0.56870700 0.31657195 0.42462818 0.59020566 0.35028790 0.64610621 0.64628911 0.54749876 0.69135846 0.63810516 0.47238054 0.60203970 0.62318239 0.30336439 0.57298464 0.59755218 0.59227140 0.55260617 0.52879740 0.52238837 0.53754838 0.61076206 0.49468107 0.58775225 0.82655944 0.44493719 0.59050769 0.78283825 0.54716387 0.55676465 0.75258234 0.45911947 0.63869445 0.75384654 0.27761537 0.68453955 0.80896759 0.49191191 0.64037201 0.41666428 0.32671309 0.66978665 0.39865038 0.47875007 0.52214097 0.28992875 0.38630370 0.55566692 0.36540246 0.27383421 0.52273107 0.41697082 0.56086061 0.54203189 0.29798976 0.55994133 0.60058305 0.43486474 0.65194099 0.62296902 0.35819995 0.64997021 0.62268760 0.27042799 0.26992736 0.60726673 0.22042186 0.35399266 position of ions in cartesian coordinates (Angst): 6.64360800 10.51771520 5.04688800 8.22679350 7.89899700 4.34752650 4.32493590 9.09103260 3.58048635 19.61514120 12.85236620 7.13843640 16.92756750 11.60297520 7.83426690 17.68154250 15.51386820 7.11331815 8.24065080 9.76743340 4.42329435 5.25409890 10.68860560 3.84845760 10.88223270 10.71291980 5.54106150 13.30304490 9.37451420 5.12196690 11.39937390 8.36670420 7.40964660 18.33452550 11.57770560 6.62342535 19.21065150 14.57261660 6.44027175 18.94481100 8.46217360 6.35932875 16.90679580 6.46017120 5.28909690 16.80351870 7.33915720 8.23879875 8.63704230 10.36251900 2.92871235 9.32843940 10.27855500 5.54695950 5.98923630 11.24375820 2.44625535 4.18480200 11.89060500 4.29121380 17.68757610 11.79473020 5.13918090 18.90357390 10.05087180 6.79350405 18.97794540 14.35371980 4.79190960 20.55023280 15.59230780 6.59116695 11.83705440 9.35103400 6.03678495 10.57855470 9.14441060 8.72178555 13.37627820 11.06244460 4.71827880 17.52355710 7.46644300 6.63057165 17.86549620 7.71803780 9.51987210 17.94281310 5.18847940 4.71464760 6.32207940 9.94740820 5.93441790 6.92312370 11.52407440 5.40950700 7.90223130 10.83353500 2.48376375 8.06716680 7.43412000 5.33239995 9.17969250 7.51864200 3.94675755 7.42724100 7.55726280 3.66975015 3.53125620 9.21668640 2.83250985 3.85872900 8.75175160 4.51722780 4.98864630 8.28620080 3.23541045 5.42560530 11.67520620 1.79316015 3.34390350 11.61200360 4.67459130 11.32921980 11.12865320 4.18992705 11.03536590 11.88626800 6.48320505 14.40044400 8.94055520 6.01573155 13.43088990 8.45763700 3.86895285 10.44899040 7.31156700 6.95583765 12.61338660 7.73757520 8.02287825 9.63256410 9.50206720 8.58513435 11.03589030 9.76964920 9.38244615 14.29902720 11.37414000 4.74857925 12.73884540 11.80411320 5.25431850 19.38318630 12.92578220 8.21248140 20.74075380 12.76210320 7.08570810 18.06119100 12.46364780 4.55046585 17.18953920 11.95104360 8.88407100 16.57818510 10.57594800 7.83582555 16.12645140 12.21524120 7.42021605 17.63256750 16.53118880 6.67405785 17.71523070 15.65676500 8.20745805 16.70293950 15.05164680 6.88679205 19.16083350 15.07693080 4.16423055 20.53618650 16.17935180 7.37867865 19.21116030 8.33328560 4.90069635 20.09359950 7.97300760 7.18125105 15.66422910 5.79857500 5.79455550 16.67000760 7.30804920 4.10751315 15.68193210 8.33941640 8.41290915 16.26095670 5.95979520 8.39911995 18.01749150 8.69729480 9.77911485 18.68907060 7.16399900 9.74955315 18.68062800 5.40855980 4.04891040 18.21800190 4.40843720 5.30988990 -------------------------------------------------------------------------------------------------------- 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 563009. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2388 Maximum index for augmentation-charges 1432 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1446813E+04 (-0.4422315E+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 = 14976.86893623 -Hartree energ DENC = -20495.15495925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.12940659 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00251884 eigenvalues EBANDS = -1104.88283966 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1446.81301493 eV energy without entropy = 1446.81049609 energy(sigma->0) = 1446.81217532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1215637E+04 (-0.1139430E+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 = 14976.86893623 -Hartree energ DENC = -20495.15495925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.12940659 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04536368 eigenvalues EBANDS = -2320.56267314 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 231.17602628 eV energy without entropy = 231.13066261 energy(sigma->0) = 231.16090506 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.5937889E+03 (-0.5904020E+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 = 14976.86893623 -Hartree energ DENC = -20495.15495925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.12940659 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02422079 eigenvalues EBANDS = -2914.33039463 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.61283808 eV energy without entropy = -362.63705888 energy(sigma->0) = -362.62091168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6868478E+02 (-0.6842384E+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 = 14976.86893623 -Hartree energ DENC = -20495.15495925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.12940659 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01207312 eigenvalues EBANDS = -2983.00302841 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.29761954 eV energy without entropy = -431.30969267 energy(sigma->0) = -431.30164392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1526628E+01 (-0.1524144E+01) number of electron 183.9999952 magnetization augmentation part 8.2792640 magnetization Broyden mixing: rms(total) = 0.42620E+01 rms(broyden)= 0.42595E+01 rms(prec ) = 0.44217E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14976.86893623 -Hartree energ DENC = -20495.15495925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.12940659 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01206768 eigenvalues EBANDS = -2984.52965099 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.82424756 eV energy without entropy = -432.83631524 energy(sigma->0) = -432.82827012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4572858E+02 (-0.1492038E+02) number of electron 183.9999963 magnetization augmentation part 6.3730073 magnetization Broyden mixing: rms(total) = 0.20861E+01 rms(broyden)= 0.20853E+01 rms(prec ) = 0.21236E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1467 1.1467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14976.86893623 -Hartree energ DENC = -20923.20508976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.33078749 PAW double counting = 10124.77939201 -9979.26921705 entropy T*S EENTRO = 0.03912024 eigenvalues EBANDS = -2530.88130295 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.09566820 eV energy without entropy = -387.13478845 energy(sigma->0) = -387.10870829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3409069E+01 (-0.1241484E+01) number of electron 183.9999962 magnetization augmentation part 6.0880935 magnetization Broyden mixing: rms(total) = 0.10375E+01 rms(broyden)= 0.10372E+01 rms(prec ) = 0.10625E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2836 1.2836 1.2836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14976.86893623 -Hartree energ DENC = -21063.59656446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.36853922 PAW double counting = 15021.16600208 -14876.35434408 entropy T*S EENTRO = 0.04624823 eigenvalues EBANDS = -2394.42712229 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68659947 eV energy without entropy = -383.73284770 energy(sigma->0) = -383.70201554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1406909E+01 (-0.2203130E+00) number of electron 183.9999962 magnetization augmentation part 6.1761222 magnetization Broyden mixing: rms(total) = 0.43584E+00 rms(broyden)= 0.43575E+00 rms(prec ) = 0.45525E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4582 2.2310 1.0717 1.0717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14976.86893623 -Hartree energ DENC = -21136.84233428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.33470311 PAW double counting = 17237.09110634 -17092.49045762 entropy T*S EENTRO = 0.03103744 eigenvalues EBANDS = -2323.51438704 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.27969023 eV energy without entropy = -382.31072767 energy(sigma->0) = -382.29003604 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5589397E+00 (-0.1110974E+00) number of electron 183.9999962 magnetization augmentation part 6.1552307 magnetization Broyden mixing: rms(total) = 0.10364E+00 rms(broyden)= 0.10353E+00 rms(prec ) = 0.12340E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3404 2.3236 1.0247 1.0247 0.9888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14976.86893623 -Hartree energ DENC = -21217.80958175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.31435190 PAW double counting = 18833.14116383 -18688.82757201 entropy T*S EENTRO = 0.02602024 eigenvalues EBANDS = -2245.67577457 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.72075053 eV energy without entropy = -381.74677077 energy(sigma->0) = -381.72942395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6558684E-01 (-0.1614110E-01) number of electron 183.9999962 magnetization augmentation part 6.1391961 magnetization Broyden mixing: rms(total) = 0.78670E-01 rms(broyden)= 0.78642E-01 rms(prec ) = 0.94803E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3034 2.2567 1.3021 0.9045 1.0268 1.0268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14976.86893623 -Hartree energ DENC = -21240.99927758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.02825463 PAW double counting = 18990.63497492 -18846.30984734 entropy T*S EENTRO = 0.02393427 eigenvalues EBANDS = -2223.14384442 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.65516369 eV energy without entropy = -381.67909796 energy(sigma->0) = -381.66314178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3161519E-01 (-0.4844884E-02) number of electron 183.9999962 magnetization augmentation part 6.1414471 magnetization Broyden mixing: rms(total) = 0.53128E-01 rms(broyden)= 0.53093E-01 rms(prec ) = 0.69439E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3350 2.1667 1.5876 1.2229 1.2229 0.7938 1.0162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14976.86893623 -Hartree energ DENC = -21255.05588909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.21176775 PAW double counting = 18961.23311787 -18816.84046732 entropy T*S EENTRO = 0.04084536 eigenvalues EBANDS = -2209.32356490 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.62354851 eV energy without entropy = -381.66439386 energy(sigma->0) = -381.63716363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 390 total energy-change (2. order) : 0.1022109E-01 (-0.2106018E-01) number of electron 183.9999962 magnetization augmentation part 6.1350772 magnetization Broyden mixing: rms(total) = 0.97166E-01 rms(broyden)= 0.96963E-01 rms(prec ) = 0.10972E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2644 2.2419 2.2419 1.0635 1.0635 0.9112 0.9112 0.4177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14976.86893623 -Hartree energ DENC = -21273.40427666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.54051808 PAW double counting = 18952.07877105 -18807.64222557 entropy T*S EENTRO = 0.03495405 eigenvalues EBANDS = -2191.33171019 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.61332741 eV energy without entropy = -381.64828146 energy(sigma->0) = -381.62497876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.2165171E-01 (-0.1208426E-01) number of electron 183.9999962 magnetization augmentation part 6.1364737 magnetization Broyden mixing: rms(total) = 0.27125E-01 rms(broyden)= 0.26668E-01 rms(prec ) = 0.39054E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3460 2.6266 2.6266 1.1503 1.1503 0.9440 0.9486 0.9486 0.3730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14976.86893623 -Hartree energ DENC = -21282.99673087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.69394567 PAW double counting = 18942.78907080 -18798.32883533 entropy T*S EENTRO = 0.03988386 eigenvalues EBANDS = -2181.89965166 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.59167571 eV energy without entropy = -381.63155957 energy(sigma->0) = -381.60497033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.1145624E-02 (-0.1613146E-02) number of electron 183.9999962 magnetization augmentation part 6.1344652 magnetization Broyden mixing: rms(total) = 0.16311E-01 rms(broyden)= 0.16301E-01 rms(prec ) = 0.24870E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3405 3.0103 2.5076 1.1691 1.1691 0.9646 0.9646 1.0240 0.8891 0.3656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14976.86893623 -Hartree energ DENC = -21300.54287551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.94186199 PAW double counting = 18933.02942360 -18788.53731128 entropy T*S EENTRO = 0.03677590 eigenvalues EBANDS = -2164.62904661 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.59053008 eV energy without entropy = -381.62730598 energy(sigma->0) = -381.60278872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5724259E-02 (-0.6093400E-03) number of electron 183.9999962 magnetization augmentation part 6.1326680 magnetization Broyden mixing: rms(total) = 0.12259E-01 rms(broyden)= 0.12251E-01 rms(prec ) = 0.18721E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3354 3.3083 2.4789 1.2618 1.2618 0.9523 0.9523 0.9911 0.8908 0.8908 0.3664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14976.86893623 -Hartree energ DENC = -21309.13888946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04321470 PAW double counting = 18925.43840352 -18780.94315923 entropy T*S EENTRO = 0.03661291 eigenvalues EBANDS = -2156.14307861 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.59625434 eV energy without entropy = -381.63286725 energy(sigma->0) = -381.60845864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1036673E-01 (-0.2157052E-03) number of electron 183.9999962 magnetization augmentation part 6.1323733 magnetization Broyden mixing: rms(total) = 0.10682E-01 rms(broyden)= 0.10670E-01 rms(prec ) = 0.14697E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5208 4.5776 2.4953 2.0148 0.9553 0.9553 1.3489 1.1318 1.1318 0.9976 0.7556 0.3653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14976.86893623 -Hartree energ DENC = -21317.97000203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10049139 PAW double counting = 18910.93458289 -18766.43088516 entropy T*S EENTRO = 0.03609328 eigenvalues EBANDS = -2147.38754327 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.60662108 eV energy without entropy = -381.64271436 energy(sigma->0) = -381.61865217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1161390E-01 (-0.3420459E-03) number of electron 183.9999962 magnetization augmentation part 6.1323982 magnetization Broyden mixing: rms(total) = 0.85465E-02 rms(broyden)= 0.85443E-02 rms(prec ) = 0.10171E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5929 5.5784 2.6306 2.2884 0.9622 0.9622 1.2502 1.1592 1.1592 0.9570 0.9570 0.8449 0.3654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14976.86893623 -Hartree energ DENC = -21327.52347745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15632913 PAW double counting = 18900.08925395 -18755.57934941 entropy T*S EENTRO = 0.03540447 eigenvalues EBANDS = -2137.90703750 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.61823498 eV energy without entropy = -381.65363945 energy(sigma->0) = -381.63003647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7657511E-02 (-0.2123671E-03) number of electron 183.9999962 magnetization augmentation part 6.1328755 magnetization Broyden mixing: rms(total) = 0.56853E-02 rms(broyden)= 0.56474E-02 rms(prec ) = 0.66529E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5460 5.6939 2.6425 2.4184 0.9649 0.9649 1.1045 1.1045 1.1495 1.1495 1.0857 0.7269 0.7269 0.3655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14976.86893623 -Hartree energ DENC = -21330.48300719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16457094 PAW double counting = 18899.68529463 -18755.17661662 entropy T*S EENTRO = 0.03516132 eigenvalues EBANDS = -2134.96193739 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.62589249 eV energy without entropy = -381.66105381 energy(sigma->0) = -381.63761293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3928714E-02 (-0.5207118E-04) number of electron 183.9999962 magnetization augmentation part 6.1322027 magnetization Broyden mixing: rms(total) = 0.77627E-02 rms(broyden)= 0.77560E-02 rms(prec ) = 0.86879E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5738 6.1551 2.8531 2.4519 1.2624 1.2624 1.1897 0.8769 0.8769 1.0283 1.0283 0.9462 0.9462 0.7907 0.3654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14976.86893623 -Hartree energ DENC = -21331.15757783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16739426 PAW double counting = 18905.16733397 -18760.66081378 entropy T*S EENTRO = 0.03507637 eigenvalues EBANDS = -2134.29187602 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.62982120 eV energy without entropy = -381.66489758 energy(sigma->0) = -381.64151333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4202702E-02 (-0.2208641E-04) number of electron 183.9999962 magnetization augmentation part 6.1321699 magnetization Broyden mixing: rms(total) = 0.36669E-02 rms(broyden)= 0.36617E-02 rms(prec ) = 0.42965E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6666 6.9580 3.2414 2.3482 2.1716 0.9943 0.9943 1.1839 1.1839 0.9778 0.9778 0.9903 0.9903 0.8112 0.8112 0.3654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14976.86893623 -Hartree energ DENC = -21332.02648817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16372793 PAW double counting = 18908.90069818 -18764.39406868 entropy T*S EENTRO = 0.03477740 eigenvalues EBANDS = -2133.42331238 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.63402391 eV energy without entropy = -381.66880130 energy(sigma->0) = -381.64561637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5189026E-02 (-0.4042420E-04) number of electron 183.9999962 magnetization augmentation part 6.1320842 magnetization Broyden mixing: rms(total) = 0.18618E-02 rms(broyden)= 0.18408E-02 rms(prec ) = 0.21956E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7052 7.4779 3.6583 2.3977 2.3977 0.9613 0.9613 1.0253 1.0253 1.2013 1.1246 1.1246 0.9309 0.9309 0.9165 0.7849 0.3654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14976.86893623 -Hartree energ DENC = -21332.70311320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15508953 PAW double counting = 18912.47557219 -18767.96827335 entropy T*S EENTRO = 0.03434257 eigenvalues EBANDS = -2132.74347249 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.63921293 eV energy without entropy = -381.67355550 energy(sigma->0) = -381.65066046 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1936788E-02 (-0.1068799E-04) number of electron 183.9999962 magnetization augmentation part 6.1320838 magnetization Broyden mixing: rms(total) = 0.14895E-02 rms(broyden)= 0.14888E-02 rms(prec ) = 0.16959E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7249 7.6548 4.1174 2.4356 2.4356 0.9928 0.9928 1.4715 0.9749 0.9749 1.2149 1.1273 1.1273 0.3654 1.0338 0.7952 0.7952 0.8129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14976.86893623 -Hartree energ DENC = -21332.92010212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15227464 PAW double counting = 18914.39063748 -18769.88313276 entropy T*S EENTRO = 0.03414552 eigenvalues EBANDS = -2132.52561431 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.64114972 eV energy without entropy = -381.67529524 energy(sigma->0) = -381.65253156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1065971E-02 (-0.4647039E-05) number of electron 183.9999962 magnetization augmentation part 6.1320580 magnetization Broyden mixing: rms(total) = 0.70648E-03 rms(broyden)= 0.70466E-03 rms(prec ) = 0.85280E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7691 8.0698 4.4720 2.5902 2.5902 1.4894 1.4894 1.0155 1.0155 0.9920 0.9920 1.1572 1.0517 1.0517 0.9296 0.9296 0.8212 0.8212 0.3654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14976.86893623 -Hartree energ DENC = -21332.93095082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14910644 PAW double counting = 18914.91439740 -18770.40697181 entropy T*S EENTRO = 0.03406844 eigenvalues EBANDS = -2132.51250717 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.64221569 eV energy without entropy = -381.67628413 energy(sigma->0) = -381.65357184 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.5779169E-03 (-0.2015024E-05) number of electron 183.9999962 magnetization augmentation part 6.1320043 magnetization Broyden mixing: rms(total) = 0.87229E-03 rms(broyden)= 0.87149E-03 rms(prec ) = 0.97384E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8073 8.2544 5.1467 2.6975 2.6975 1.7685 1.7685 0.9931 0.9931 0.3654 0.9906 0.9906 1.0954 1.0954 0.9812 0.9812 0.9951 0.8722 0.8722 0.7795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14976.86893623 -Hartree energ DENC = -21332.96950171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14813199 PAW double counting = 18914.30612715 -18769.79861610 entropy T*S EENTRO = 0.03397978 eigenvalues EBANDS = -2132.47355654 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.64279361 eV energy without entropy = -381.67677339 energy(sigma->0) = -381.65412020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3113204E-03 (-0.2000401E-05) number of electron 183.9999962 magnetization augmentation part 6.1320194 magnetization Broyden mixing: rms(total) = 0.76342E-03 rms(broyden)= 0.75989E-03 rms(prec ) = 0.83513E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7503 8.1869 5.1778 2.6324 2.6324 1.7490 1.7490 1.0090 1.0090 0.3654 0.9928 0.9928 1.1630 1.0813 1.0813 0.9864 0.9864 0.8167 0.8167 0.7965 0.7803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14976.86893623 -Hartree energ DENC = -21332.99543059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14771587 PAW double counting = 18913.56450267 -18769.05710754 entropy T*S EENTRO = 0.03391761 eigenvalues EBANDS = -2132.44734477 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.64310493 eV energy without entropy = -381.67702254 energy(sigma->0) = -381.65441080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3596559E-04 (-0.4014449E-06) number of electron 183.9999962 magnetization augmentation part 6.1319973 magnetization Broyden mixing: rms(total) = 0.62483E-03 rms(broyden)= 0.62477E-03 rms(prec ) = 0.68172E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7447 8.2881 5.2799 2.7019 2.7019 1.9175 1.9175 1.0029 1.0029 1.1374 1.1374 1.0222 1.0222 0.3654 1.1299 0.8931 0.8931 0.9664 0.9664 0.7675 0.7627 0.7627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14976.86893623 -Hartree energ DENC = -21333.00800792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14795148 PAW double counting = 18913.40408083 -18768.89671809 entropy T*S EENTRO = 0.03389322 eigenvalues EBANDS = -2132.43498223 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.64314089 eV energy without entropy = -381.67703412 energy(sigma->0) = -381.65443863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1127439E-03 (-0.4617609E-06) number of electron 183.9999962 magnetization augmentation part 6.1320359 magnetization Broyden mixing: rms(total) = 0.28243E-03 rms(broyden)= 0.28171E-03 rms(prec ) = 0.31718E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7796 8.6502 5.5169 2.6783 2.6783 2.2980 2.2980 0.9915 0.9915 1.2006 1.2006 0.3654 1.0627 1.0627 1.0554 1.0554 0.9622 0.9622 0.8519 0.8519 0.7729 0.8220 0.8220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14976.86893623 -Hartree energ DENC = -21333.02793748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14775593 PAW double counting = 18912.58345298 -18768.07600971 entropy T*S EENTRO = 0.03385683 eigenvalues EBANDS = -2132.41501402 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.64325364 eV energy without entropy = -381.67711046 energy(sigma->0) = -381.65453925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5703072E-04 (-0.3417636E-06) number of electron 183.9999962 magnetization augmentation part 6.1320546 magnetization Broyden mixing: rms(total) = 0.33421E-03 rms(broyden)= 0.33315E-03 rms(prec ) = 0.36003E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7697 8.7837 5.6799 3.1849 2.5061 2.2223 2.2223 1.2566 1.2566 0.3654 1.0068 1.0068 1.0472 1.0472 1.0945 1.0945 0.9237 0.9237 0.9657 0.9657 0.8888 0.7887 0.7887 0.6829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14976.86893623 -Hartree energ DENC = -21333.04741606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14788019 PAW double counting = 18912.51908629 -18768.01164856 entropy T*S EENTRO = 0.03382368 eigenvalues EBANDS = -2132.39567804 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.64331067 eV energy without entropy = -381.67713435 energy(sigma->0) = -381.65458523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2076470E-04 (-0.1036841E-06) number of electron 183.9999962 magnetization augmentation part 6.1320591 magnetization Broyden mixing: rms(total) = 0.33354E-03 rms(broyden)= 0.33340E-03 rms(prec ) = 0.36353E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7846 8.8695 6.0710 3.4393 2.3145 2.3145 2.2999 1.2190 1.2190 0.9819 0.9819 0.3654 1.2929 1.1832 1.1832 0.9744 0.9744 0.9909 0.9909 1.0373 0.9463 0.8536 0.7647 0.7812 0.7812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14976.86893623 -Hartree energ DENC = -21333.05095267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14793249 PAW double counting = 18912.65586810 -18768.14841340 entropy T*S EENTRO = 0.03379987 eigenvalues EBANDS = -2132.39220765 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.64333143 eV energy without entropy = -381.67713130 energy(sigma->0) = -381.65459806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2021854E-04 (-0.1179127E-06) number of electron 183.9999962 magnetization augmentation part 6.1320463 magnetization Broyden mixing: rms(total) = 0.13832E-03 rms(broyden)= 0.13791E-03 rms(prec ) = 0.15453E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7842 8.9241 6.2728 3.7056 2.3910 2.3910 2.3396 1.3298 1.3298 0.9868 0.9868 0.3654 1.2353 1.2353 0.9930 0.9930 1.1122 1.1122 0.9696 0.9696 0.8396 0.8396 0.8514 0.8514 0.8373 0.7438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14976.86893623 -Hartree energ DENC = -21333.05797083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14813781 PAW double counting = 18912.89319995 -18768.38579832 entropy T*S EENTRO = 0.03377177 eigenvalues EBANDS = -2132.38533385 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.64335165 eV energy without entropy = -381.67712342 energy(sigma->0) = -381.65460891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1058350E-04 (-0.5735867E-07) number of electron 183.9999962 magnetization augmentation part 6.1320416 magnetization Broyden mixing: rms(total) = 0.75208E-04 rms(broyden)= 0.74897E-04 rms(prec ) = 0.87492E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7875 8.9875 6.3965 3.8674 2.1193 2.1193 1.9064 1.9064 1.6573 1.6573 1.2402 1.2402 0.9885 0.9885 1.1691 1.1691 0.3654 0.9912 0.9912 0.9842 0.8763 0.8763 0.7946 0.7946 0.8219 0.8219 0.7444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14976.86893623 -Hartree energ DENC = -21333.06322968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14819073 PAW double counting = 18912.85625703 -18768.34885451 entropy T*S EENTRO = 0.03375389 eigenvalues EBANDS = -2132.38012152 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.64336224 eV energy without entropy = -381.67711612 energy(sigma->0) = -381.65461353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1001517E-04 (-0.3909076E-07) number of electron 183.9999962 magnetization augmentation part 6.1320385 magnetization Broyden mixing: rms(total) = 0.60203E-04 rms(broyden)= 0.60155E-04 rms(prec ) = 0.70211E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8681 9.1269 7.2086 4.7355 2.7524 2.7524 2.4515 1.8166 1.3605 1.3605 1.3719 0.9879 0.9879 0.3654 1.1745 1.1745 1.0434 1.0434 0.9749 0.9749 1.0110 0.8445 0.8445 0.8078 0.8078 0.8957 0.8360 0.7279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14976.86893623 -Hartree energ DENC = -21333.06456270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14821117 PAW double counting = 18912.86350956 -18768.35610670 entropy T*S EENTRO = 0.03373537 eigenvalues EBANDS = -2132.37880077 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.64337225 eV energy without entropy = -381.67710762 energy(sigma->0) = -381.65461737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.9397085E-05 (-0.4606376E-07) number of electron 183.9999962 magnetization augmentation part 6.1320385 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14976.86893623 -Hartree energ DENC = -21333.06740649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14821537 PAW double counting = 18913.01902919 -18768.51164247 entropy T*S EENTRO = 0.03370684 eigenvalues EBANDS = -2132.37592591 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.64338165 eV energy without entropy = -381.67708849 energy(sigma->0) = -381.65461726 -------------------------------------------------------------------------------------------------------- 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 -57.4999 2 -57.4621 3 -57.9512 4 -57.8578 5 -57.4015 6 -57.9762 7 -93.0687 8 -93.4454 9 -93.0303 10 -92.9970 11 -92.8058 12 -93.1839 13 -93.7088 14 -93.1211 15 -92.8466 16 -92.8066 17 -79.4179 18 -79.8256 19 -80.4108 20 -80.1879 21 -79.8568 22 -79.7704 23 -80.3529 24 -80.1896 25 -71.9578 26 -72.2419 27 -72.3510 28 -71.9022 29 -72.3366 30 -72.1647 31 -41.6945 32 -41.5709 33 -43.4743 34 -41.2245 35 -41.1952 36 -41.2969 37 -41.7834 38 -41.8191 39 -41.7478 40 -44.8035 41 -44.6861 42 -39.7630 43 -39.9656 44 -39.8272 45 -39.6659 46 -39.6043 47 -39.7805 48 -42.8698 49 -42.9133 50 -43.4483 51 -42.6439 52 -41.9041 53 -41.6118 54 -44.0561 55 -41.1238 56 -41.3599 57 -41.2927 58 -41.6359 59 -41.6696 60 -41.5946 61 -44.6582 62 -44.4830 63 -39.9287 64 -39.6825 65 -39.8728 66 -39.9426 67 -39.5686 68 -39.8638 69 -42.9756 70 -43.0269 71 -42.8843 72 -42.8956 E-fermi : -5.0512 XC(G=0): -1.0261 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.9929 2.00000 2 -24.8552 2.00000 3 -24.4556 2.00000 4 -24.4412 2.00000 5 -24.2848 2.00000 6 -24.2501 2.00000 7 -23.7570 2.00000 8 -23.6732 2.00000 9 -20.8271 2.00000 10 -20.5032 2.00000 11 -20.3439 2.00000 12 -20.2608 2.00000 13 -19.5587 2.00000 14 -19.3905 2.00000 15 -17.2548 2.00000 16 -17.2050 2.00000 17 -16.7272 2.00000 18 -16.7191 2.00000 19 -16.2939 2.00000 20 -16.2888 2.00000 21 -13.6549 2.00000 22 -13.6490 2.00000 23 -13.3574 2.00000 24 -13.3372 2.00000 25 -12.9804 2.00000 26 -12.7357 2.00000 27 -12.5641 2.00000 28 -12.4914 2.00000 29 -12.3317 2.00000 30 -12.3003 2.00000 31 -11.8960 2.00000 32 -11.6281 2.00000 33 -11.6049 2.00000 34 -11.4138 2.00000 35 -11.2876 2.00000 36 -11.1394 2.00000 37 -10.5578 2.00000 38 -10.2620 2.00000 39 -10.2469 2.00000 40 -10.1571 2.00000 41 -10.0022 2.00000 42 -9.9432 2.00000 43 -9.7957 2.00000 44 -9.6455 2.00000 45 -9.6024 2.00000 46 -9.5857 2.00000 47 -9.4382 2.00000 48 -9.4203 2.00000 49 -9.3931 2.00000 50 -9.2643 2.00000 51 -9.2218 2.00000 52 -9.1861 2.00000 53 -9.1112 2.00000 54 -9.0854 2.00000 55 -9.0073 2.00000 56 -8.9485 2.00000 57 -8.8832 2.00000 58 -8.7157 2.00000 59 -8.6373 2.00000 60 -8.5726 2.00000 61 -8.5227 2.00000 62 -8.3771 2.00000 63 -8.2497 2.00000 64 -8.2038 2.00000 65 -8.1254 2.00000 66 -8.0321 2.00000 67 -7.9376 2.00000 68 -7.8798 2.00000 69 -7.7974 2.00000 70 -7.7765 2.00000 71 -7.6814 2.00000 72 -7.5816 2.00000 73 -7.3946 2.00000 74 -7.3716 2.00000 75 -7.2189 2.00000 76 -7.1867 2.00000 77 -7.1651 2.00000 78 -7.0316 2.00000 79 -7.0194 2.00000 80 -6.8396 2.00000 81 -6.7667 2.00000 82 -6.6938 2.00000 83 -6.5997 2.00000 84 -6.5663 2.00000 85 -6.0906 2.00000 86 -5.9941 2.00000 87 -5.9345 2.00000 88 -5.6690 2.00011 89 -5.4709 2.01149 90 -5.4321 2.02149 91 -5.2393 2.03559 92 -5.1946 1.93132 93 -0.8328 -0.00000 94 -0.7500 -0.00000 95 -0.4625 -0.00000 96 -0.3562 -0.00000 97 -0.2912 -0.00000 98 -0.1360 -0.00000 99 -0.1335 -0.00000 100 -0.0164 -0.00000 101 0.1305 -0.00000 102 0.1484 -0.00000 103 0.2552 -0.00000 104 0.2817 0.00000 105 0.3542 0.00000 106 0.3909 0.00000 107 0.4705 0.00000 108 0.5061 0.00000 109 0.5175 0.00000 110 0.5622 0.00000 111 0.5739 0.00000 112 0.6623 0.00000 113 0.6901 0.00000 114 0.7156 0.00000 115 0.7369 0.00000 116 0.7890 0.00000 117 0.8096 0.00000 118 0.8154 0.00000 119 0.8392 0.00000 120 0.8546 0.00000 121 0.8813 0.00000 122 0.9156 0.00000 123 0.9576 0.00000 124 0.9981 0.00000 125 1.0259 0.00000 126 1.0639 0.00000 127 1.0811 0.00000 128 1.0935 0.00000 129 1.1173 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 10.176 13.531 0.001 0.003 -0.001 -0.004 -0.010 0.002 13.531 17.992 0.001 0.004 -0.001 -0.005 -0.013 0.003 0.001 0.001 -4.311 0.001 -0.003 8.436 -0.003 0.005 0.003 0.004 0.001 -4.309 0.001 -0.003 8.432 -0.001 -0.001 -0.001 -0.003 0.001 -4.305 0.005 -0.001 8.424 -0.004 -0.005 8.436 -0.003 0.005 -18.640 0.005 -0.010 -0.010 -0.013 -0.003 8.432 -0.001 0.005 -18.633 0.003 0.002 0.003 0.005 -0.001 8.424 -0.010 0.003 -18.617 total augmentation occupancy for first ion, spin component: 1 7.359 -3.134 0.088 0.187 -0.018 0.013 0.030 -0.003 -3.134 1.362 -0.066 -0.151 0.021 -0.007 -0.017 0.002 0.088 -0.066 1.591 -0.003 -0.008 0.138 -0.003 0.006 0.187 -0.151 -0.003 1.597 0.013 -0.003 0.133 -0.000 -0.018 0.021 -0.008 0.013 1.630 0.006 -0.000 0.127 0.013 -0.007 0.138 -0.003 0.006 0.012 -0.001 0.001 0.030 -0.017 -0.003 0.133 -0.000 -0.001 0.011 -0.000 -0.003 0.002 0.006 -0.000 0.127 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4618.57128 4477.23103 5881.05434 552.44809 -566.80580 1172.99275 Hartree 6579.03358 6609.44263 8144.58978 505.68091 -467.21807 1133.98152 E(xc) -723.31168 -724.00734 -723.97302 0.08373 -0.27642 -0.18038 Local -13172.44893-13079.82681-16006.10710 -1058.52168 1008.55387 -2307.01264 n-local -64.98698 -61.23454 -63.01331 -1.50005 -0.19025 -0.02176 augment 10.69032 10.54098 9.72877 -0.11958 1.61183 -0.19987 Kinetic 2737.65498 2740.73538 2730.65270 5.09601 20.21484 1.30577 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.0346881 -14.3559250 -14.3050965 3.1674378 -4.1100012 0.8653927 in kB -0.3622146 -2.5556375 -2.5465890 0.5638663 -0.7316612 0.1540570 external PRESSURE = -1.8214804 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 ----------------------------------------------------------------------------------------------- 0.111E+03 -.319E+02 -.106E+03 -.110E+03 0.307E+02 0.102E+03 -.774E+00 0.115E+01 0.330E+01 -.906E-04 -.506E-04 0.680E-04 0.648E+02 0.187E+03 0.258E+02 -.645E+02 -.184E+03 -.254E+02 -.375E+00 -.289E+01 -.385E+00 -.483E-04 -.730E-04 0.710E-04 0.160E+03 0.113E+03 0.272E+02 -.158E+03 -.111E+03 -.271E+02 -.178E+01 -.254E+01 -.198E+00 -.388E-04 -.188E-04 0.750E-05 -.172E+03 -.218E+02 -.735E+02 0.172E+03 0.203E+02 0.702E+02 0.115E+01 0.235E+01 0.325E+01 0.330E-04 -.154E-03 0.337E-04 0.557E+02 -.607E+02 -.139E+03 -.530E+02 0.613E+02 0.138E+03 -.240E+01 0.190E+00 0.183E+01 0.219E-03 -.230E-03 0.155E-03 0.535E+02 -.141E+03 -.588E+02 -.511E+02 0.139E+03 0.574E+02 -.217E+01 0.194E+01 0.144E+01 0.712E-04 -.677E-04 0.669E-04 0.921E+02 0.619E+02 0.661E+01 -.947E+02 -.633E+02 -.725E+01 0.236E+01 0.124E+01 0.467E+00 -.195E-03 -.108E-03 -.364E-04 0.125E+03 0.219E+02 -.156E+02 -.125E+03 -.248E+02 0.179E+02 -.309E+00 0.309E+01 -.235E+01 -.368E-05 -.419E-04 -.224E-04 -.927E+01 -.155E+03 -.599E+00 0.956E+01 0.156E+03 -.262E+01 -.450E+00 -.909E+00 0.335E+01 -.178E-03 -.217E-03 0.327E-03 -.748E+02 0.107E+03 0.872E+02 0.762E+02 -.107E+03 -.841E+02 -.132E+01 -.111E+01 -.308E+01 -.876E-04 -.432E-03 0.337E-03 0.112E+02 0.160E+03 -.894E+02 -.118E+02 -.162E+03 0.909E+02 0.421E+00 0.251E+01 -.120E+01 -.532E-04 -.120E-03 0.191E-03 -.822E+02 -.547E+02 -.430E+02 0.795E+02 0.559E+02 0.456E+02 0.300E+01 -.156E+01 -.184E+01 0.173E-03 -.329E-03 0.102E-03 -.491E+02 -.815E+02 -.550E+02 0.479E+02 0.818E+02 0.567E+02 0.116E+01 0.327E+00 -.187E+01 0.319E-04 -.126E-03 0.125E-05 -.194E+03 0.108E+03 0.586E+02 0.197E+03 -.111E+03 -.602E+02 -.303E+01 0.230E+01 0.186E+01 -.145E-03 -.978E-05 0.357E-03 0.456E+02 0.980E+02 0.864E+02 -.474E+02 -.987E+02 -.888E+02 0.227E+01 0.615E+00 0.288E+01 0.233E-03 0.180E-03 0.467E-03 0.659E+02 0.118E+03 -.960E+02 -.673E+02 -.118E+03 0.980E+02 0.963E+00 0.161E+00 -.248E+01 0.320E-03 0.537E-04 0.119E-03 -.686E+02 -.475E+02 0.274E+03 0.104E+03 0.406E+02 -.285E+03 -.351E+02 0.691E+01 0.117E+02 -.279E-03 -.118E-03 -.851E-04 0.108E+03 -.819E+02 -.136E+03 -.120E+03 0.830E+02 0.156E+03 0.108E+02 -.127E+01 -.200E+02 -.283E-03 -.281E-03 0.245E-03 0.738E+02 -.122E+03 0.242E+03 -.392E+02 0.115E+03 -.239E+03 -.345E+02 0.696E+01 -.259E+01 -.681E-04 -.459E-04 -.711E-04 0.245E+03 -.228E+03 -.557E+02 -.229E+03 0.262E+03 0.482E+02 -.156E+02 -.341E+02 0.741E+01 -.129E-03 -.463E-04 0.105E-03 0.407E+02 -.850E+01 0.246E+03 -.689E+02 -.139E+02 -.251E+03 0.280E+02 0.222E+02 0.494E+01 0.361E-03 -.154E-03 0.189E-03 -.256E+03 0.570E+02 -.471E+02 0.266E+03 -.562E+02 0.592E+02 -.105E+02 -.122E+01 -.124E+02 0.871E-04 -.360E-03 0.369E-03 -.763E+02 -.106E+03 0.254E+03 0.657E+02 0.733E+02 -.258E+03 0.109E+02 0.322E+02 0.369E+01 0.151E-03 -.964E-04 -.219E-04 -.293E+03 -.199E+03 -.304E+01 0.317E+03 0.194E+03 -.254E+02 -.247E+02 0.537E+01 0.289E+02 0.210E-04 -.152E-03 0.544E-04 -.525E+01 0.883E+02 -.272E+02 0.419E+01 -.913E+02 0.284E+02 0.932E+00 0.278E+01 -.121E+01 -.314E-03 -.408E-03 0.512E-03 0.896E+02 0.412E+02 -.208E+03 -.880E+02 -.572E+02 0.211E+03 -.180E+01 0.163E+02 -.317E+01 -.416E-04 -.118E-03 0.214E-03 -.322E+02 -.131E+03 0.136E+03 0.211E+02 0.128E+03 -.152E+03 0.912E+01 0.429E+01 0.172E+02 0.168E-03 -.113E-03 0.529E-03 -.434E+02 0.120E+03 0.967E+01 0.423E+02 -.120E+03 -.101E+02 0.105E+01 0.160E+00 0.293E+00 0.158E-03 -.322E-04 0.428E-03 -.776E+02 0.874E+02 -.210E+03 0.657E+02 -.926E+02 0.214E+03 0.123E+02 0.554E+01 -.394E+01 0.845E-05 -.124E-04 -.504E-04 -.744E+02 0.182E+03 0.101E+03 0.604E+02 -.183E+03 -.107E+03 0.139E+02 0.879E+00 0.570E+01 0.921E-05 0.278E-03 0.306E-03 0.457E+02 0.279E+02 -.729E+02 -.473E+02 -.306E+02 0.772E+02 0.150E+01 0.268E+01 -.427E+01 -.170E-04 -.115E-04 0.264E-04 0.107E+02 -.748E+02 -.425E+02 -.945E+01 0.796E+02 0.443E+02 -.134E+01 -.478E+01 -.179E+01 -.277E-04 -.738E-05 0.197E-04 0.458E+02 -.517E+02 0.777E+02 -.517E+02 0.556E+02 -.816E+02 0.592E+01 -.389E+01 0.383E+01 -.247E-04 -.201E-04 -.709E-05 0.286E+02 0.641E+02 -.497E+02 -.294E+02 -.664E+02 0.545E+02 0.740E+00 0.232E+01 -.481E+01 -.278E-05 -.242E-04 0.337E-04 -.337E+02 0.612E+02 0.337E+02 0.384E+02 -.630E+02 -.357E+02 -.465E+01 0.190E+01 0.196E+01 -.148E-04 -.310E-04 0.181E-04 0.511E+02 0.592E+02 0.415E+02 -.549E+02 -.610E+02 -.447E+02 0.382E+01 0.171E+01 0.329E+01 -.166E-04 -.161E-04 0.114E-05 0.733E+02 0.144E+02 0.473E+02 -.773E+02 -.139E+02 -.511E+02 0.391E+01 -.572E+00 0.370E+01 -.154E-04 -.226E-05 -.107E-04 0.584E+02 0.404E+02 -.478E+02 -.607E+02 -.422E+02 0.524E+02 0.228E+01 0.172E+01 -.454E+01 -.115E-04 -.442E-05 0.195E-04 0.479E+01 0.684E+02 0.276E+02 -.152E+01 -.724E+02 -.294E+02 -.323E+01 0.400E+01 0.171E+01 -.111E-05 -.110E-04 -.441E-05 0.674E+02 -.586E+02 0.945E+02 -.723E+02 0.626E+02 -.101E+03 0.478E+01 -.386E+01 0.585E+01 0.155E-04 -.246E-04 0.123E-04 0.115E+03 0.352E+01 -.452E+02 -.122E+03 -.573E+01 0.486E+02 0.740E+01 0.218E+01 -.337E+01 -.461E-04 -.193E-04 0.316E-04 0.478E+00 -.360E+02 0.515E+02 -.166E+00 0.368E+02 -.546E+02 -.108E+01 -.917E+00 0.300E+01 -.103E-03 -.801E-05 -.216E-04 0.728E+01 -.627E+02 -.332E+02 -.705E+01 0.648E+02 0.350E+02 -.234E+00 -.228E+01 -.186E+01 -.428E-04 0.150E-05 0.916E-04 -.193E+02 0.214E+02 -.107E+02 0.219E+02 -.223E+02 0.127E+02 -.230E+01 0.914E+00 -.193E+01 0.852E-04 -.897E-04 0.122E-03 -.600E+01 0.367E+02 0.485E+02 0.596E+01 -.377E+02 -.501E+02 -.278E+00 0.165E+01 0.221E+01 0.486E-05 -.926E-04 -.498E-05 0.283E+02 0.614E+02 -.678E+01 -.303E+02 -.637E+02 0.584E+01 0.195E+01 0.219E+01 0.922E+00 -.632E-05 -.242E-04 0.421E-04 -.172E+02 0.408E+02 -.334E+02 0.196E+02 -.420E+02 0.345E+02 -.244E+01 0.132E+01 -.131E+01 0.441E-05 -.279E-04 0.480E-04 0.854E+02 -.211E+02 -.296E+02 -.921E+02 0.233E+02 0.286E+02 0.662E+01 -.244E+01 0.880E+00 -.526E-05 -.259E-04 0.437E-04 -.181E+02 -.445E+02 -.790E+02 0.216E+02 0.487E+02 0.837E+02 -.317E+01 -.434E+01 -.474E+01 -.106E-04 -.271E-04 0.321E-04 -.656E+02 -.445E+02 0.200E+02 0.757E+02 0.483E+02 -.200E+02 -.781E+01 -.266E+01 -.140E+00 0.196E-03 0.541E-04 0.388E-04 0.236E+02 -.804E+02 -.181E+02 -.244E+02 0.821E+02 0.191E+02 0.295E+01 -.369E+01 -.236E+01 -.712E-04 0.104E-03 0.129E-03 -.241E+02 -.145E+02 -.827E+02 0.232E+02 0.148E+02 0.881E+02 0.108E+01 -.308E+00 -.518E+01 0.297E-05 -.387E-04 0.138E-04 -.964E+02 0.507E+01 -.106E+02 0.100E+03 -.576E+01 0.101E+02 -.497E+01 0.357E+00 0.141E+00 -.258E-05 -.354E-04 0.335E-05 -.316E+02 -.542E+02 0.942E+02 0.350E+02 0.605E+02 -.996E+02 -.313E+01 -.586E+01 0.529E+01 0.340E-04 -.439E-04 0.493E-04 -.512E+01 -.278E+02 -.821E+02 0.587E+01 0.288E+02 0.855E+02 -.108E+01 -.150E+01 -.450E+01 0.298E-04 -.556E-04 0.183E-04 0.310E+02 0.351E+02 -.296E+02 -.332E+02 -.409E+02 0.299E+02 0.184E+01 0.534E+01 0.267E-01 0.773E-04 -.787E-04 0.547E-04 0.559E+02 -.467E+02 -.532E+01 -.603E+02 0.500E+02 0.334E+01 0.407E+01 -.305E+01 0.215E+01 0.620E-04 -.281E-04 0.525E-04 0.133E+02 -.810E+02 0.139E+02 -.134E+02 0.856E+02 -.160E+02 0.317E+00 -.483E+01 0.205E+01 0.161E-04 -.204E-04 0.115E-04 0.557E+01 -.367E+02 -.720E+02 -.544E+01 0.373E+02 0.772E+02 -.851E-01 -.714E+00 -.527E+01 0.156E-04 -.192E-04 0.218E-04 0.624E+02 -.143E+02 0.916E+00 -.669E+02 0.120E+02 -.202E+01 0.476E+01 0.216E+01 0.108E+01 0.281E-04 -.134E-04 0.188E-04 -.288E+02 -.842E+02 0.916E+02 0.303E+02 0.900E+02 -.967E+02 -.150E+01 -.591E+01 0.543E+01 0.144E-04 -.392E-04 0.119E-04 -.343E+02 -.807E+02 -.787E+02 0.344E+02 0.852E+02 0.845E+02 -.109E+00 -.482E+01 -.626E+01 0.975E-07 -.676E-05 0.411E-04 -.448E+02 0.148E+02 0.534E+02 0.454E+02 -.150E+02 -.566E+02 -.562E+00 0.238E+00 0.304E+01 -.813E-06 0.140E-05 0.771E-04 -.714E+02 0.298E+02 -.182E+02 0.738E+02 -.309E+02 0.198E+02 -.235E+01 0.957E+00 -.171E+01 -.631E-04 0.102E-04 0.504E-04 0.347E+02 0.456E+02 0.249E+00 -.372E+02 -.468E+02 0.756E+00 0.256E+01 0.140E+01 -.987E+00 0.607E-04 0.273E-04 0.819E-04 0.447E+01 0.748E+00 0.532E+02 -.508E+01 0.127E+01 -.560E+02 0.531E+00 -.183E+01 0.257E+01 0.672E-04 -.136E-04 0.900E-04 0.327E+02 -.218E+01 -.295E+02 -.348E+02 0.390E+01 0.297E+02 0.223E+01 -.193E+01 -.359E+00 0.107E-03 -.562E-04 0.464E-04 0.166E+02 0.584E+02 -.246E+02 -.177E+02 -.613E+02 0.250E+02 0.118E+01 0.284E+01 -.363E+00 0.583E-04 0.754E-04 0.241E-04 -.265E+02 -.553E+02 -.579E+02 0.274E+02 0.617E+02 0.597E+02 -.988E+00 -.672E+01 -.185E+01 -.583E-05 -.103E-03 -.468E-04 -.778E+02 0.563E+02 -.468E+02 0.835E+02 -.602E+02 0.485E+02 -.574E+01 0.392E+01 -.169E+01 -.762E-04 0.596E-04 -.420E-04 -.707E+02 0.118E+02 0.653E+02 0.758E+02 -.103E+02 -.701E+02 -.512E+01 -.152E+01 0.477E+01 0.299E-05 0.442E-04 0.553E-04 -.346E+02 0.847E+02 -.308E+02 0.364E+02 -.901E+02 0.349E+02 -.186E+01 0.552E+01 -.411E+01 -.384E-05 0.643E-04 0.509E-04 ----------------------------------------------------------------------------------------------- 0.301E+02 -.508E+02 -.320E+02 -.426E-13 0.298E-12 0.647E-12 -.301E+02 0.508E+02 0.320E+02 0.402E-03 -.398E-02 0.631E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.64361 10.51772 5.04689 -0.019858 -0.011737 0.055247 8.22679 7.89900 4.34753 -0.013124 0.009490 -0.000981 4.32494 9.09103 3.58049 -0.022143 0.009674 -0.022368 19.61514 12.85237 7.13844 0.218087 0.928794 -0.084389 16.92757 11.60298 7.83427 0.309333 0.796289 0.711770 17.68154 15.51387 7.11332 0.136393 -0.062501 0.074307 8.24065 9.76743 4.42329 -0.296694 -0.134125 -0.168164 5.25410 10.68861 3.84846 -0.067845 0.163667 -0.028060 10.88223 10.71292 5.54106 -0.156956 0.116789 0.131178 13.30304 9.37451 5.12197 0.056707 -0.462983 -0.059396 11.39937 8.36670 7.40965 -0.161682 -0.261078 0.326847 18.33453 11.57771 6.62343 0.278515 -0.292313 0.739486 19.21065 14.57262 6.44027 -0.037607 0.575652 -0.168523 18.94481 8.46217 6.35933 0.028999 -0.313003 0.260415 16.90680 6.46017 5.28910 0.492425 -0.170721 0.479671 16.80352 7.33916 8.23880 -0.447336 0.342519 -0.401811 8.63704 10.36252 2.92871 -0.010152 -0.009658 0.134296 9.32844 10.27856 5.54696 -0.700227 -0.180604 0.194099 5.98924 11.24376 2.44626 0.102995 -0.162230 0.226100 4.18480 11.89060 4.29121 0.115587 0.021121 -0.131588 17.68758 11.79473 5.13918 -0.241589 -0.206057 -0.398902 18.90357 10.05087 6.79350 0.189319 -0.471719 -0.306149 18.97795 14.35372 4.79191 0.222368 -0.065510 -0.064521 20.55023 15.59231 6.59117 -0.406451 0.013422 0.435233 11.83705 9.35103 6.03678 -0.121964 -0.210192 0.042141 10.57855 9.14441 8.72179 -0.219300 0.343941 -0.071620 13.37628 11.06244 4.71828 -1.909150 1.317297 0.879956 17.52356 7.46644 6.63057 -0.076426 0.043400 -0.113697 17.86550 7.71804 9.51987 0.475075 0.300922 0.454443 17.94281 5.18848 4.71465 -0.127707 0.169922 0.069688 6.32208 9.94741 5.93442 -0.059860 -0.001744 -0.004624 6.92312 11.52407 5.40951 -0.063832 -0.031259 -0.047533 7.90223 10.83354 2.48376 -0.016756 -0.001039 0.004284 8.06717 7.43412 5.33240 0.000935 0.033168 -0.011582 9.17969 7.51864 3.94676 -0.016123 0.034289 0.011306 7.42724 7.55726 3.66975 0.034709 -0.011623 0.024875 3.53126 9.21669 2.83251 -0.086952 -0.027762 -0.068704 3.85873 8.75175 4.51723 -0.037783 -0.025769 0.036893 4.98865 8.28620 3.23541 0.038896 -0.012351 -0.024034 5.42561 11.67521 1.79316 -0.164776 0.138956 -0.207577 3.34390 11.61200 4.67459 -0.198409 -0.029393 0.079309 11.32922 11.12865 4.18993 -0.767867 -0.076223 -0.100542 11.03537 11.88627 6.48321 0.004874 -0.156084 -0.077666 14.40044 8.94056 6.01573 0.331758 -0.070478 0.098323 13.43089 8.45764 3.86895 -0.317295 0.641456 0.624519 10.44899 7.31157 6.95584 -0.013929 -0.039325 -0.016680 12.61339 7.73758 8.02288 0.025052 0.123658 -0.237333 9.63256 9.50207 8.58513 -0.025640 -0.183382 -0.130004 11.03589 9.76965 9.38245 0.292417 -0.109183 -0.065063 14.29903 11.37414 4.74858 2.354825 1.143793 -0.091307 12.73885 11.80411 5.25432 2.134060 -1.898253 -1.316134 19.38319 12.92578 8.21248 0.137054 0.071234 0.227781 20.74075 12.76210 7.08571 -0.985568 -0.332425 -0.332515 18.06119 12.46365 4.55047 0.228082 0.381203 -0.156397 17.18954 11.95104 8.88407 -0.330817 -0.438481 -1.021826 16.57819 10.57595 7.83583 -0.348449 -0.416635 0.338440 16.12645 12.21524 7.42022 -0.341212 0.286429 0.166589 17.63257 16.53119 6.67406 0.192144 -0.223603 -0.018893 17.71523 15.65676 8.20746 0.050916 -0.072859 -0.028218 16.70294 15.05165 6.88679 0.274315 -0.164394 -0.019324 19.16083 15.07693 4.16423 -0.030576 -0.116510 0.318841 20.53619 16.17935 7.37868 0.040218 -0.291798 -0.476567 19.21116 8.33329 4.90070 0.087535 0.024185 -0.112148 20.09360 7.97301 7.18125 -0.027507 -0.144620 -0.130599 15.66423 5.79858 5.79456 0.050820 0.133216 0.017599 16.67001 7.30805 4.10751 -0.079519 0.181462 -0.192617 15.68193 8.33942 8.41291 0.200717 -0.210029 -0.106969 16.26096 5.95980 8.39912 0.082384 -0.044796 -0.019994 18.01749 8.69729 9.77911 -0.095580 -0.296128 -0.064533 18.68907 7.16400 9.74955 -0.077930 0.005957 -0.069844 18.68063 5.40856 4.04891 -0.011605 0.004773 0.027005 18.21800 4.40844 5.30989 -0.053317 0.083900 -0.021246 ----------------------------------------------------------------------------------- total drift: 0.049302 -0.011174 0.031718 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -381.6433816474 eV energy without entropy= -381.6770884858 energy(sigma->0) = -381.65461726 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.673 1.503 0.013 2.189 2 0.671 1.503 0.017 2.191 3 0.672 1.508 0.017 2.198 4 0.670 1.469 0.013 2.151 5 0.672 1.509 0.017 2.198 6 0.670 1.483 0.017 2.170 7 0.670 0.968 0.337 1.975 8 0.674 0.966 0.321 1.960 9 0.685 0.993 0.295 1.973 10 0.682 0.975 0.236 1.893 11 0.677 0.977 0.236 1.890 12 0.668 0.976 0.352 1.997 13 0.669 0.923 0.294 1.886 14 0.671 0.955 0.269 1.895 15 0.678 0.968 0.225 1.871 16 0.679 0.979 0.238 1.895 17 1.244 2.948 0.010 4.202 18 1.240 2.985 0.006 4.232 19 1.242 2.955 0.010 4.207 20 1.245 2.945 0.011 4.201 21 1.241 2.968 0.010 4.220 22 1.236 2.978 0.005 4.219 23 1.239 2.950 0.009 4.199 24 1.247 2.924 0.010 4.182 25 0.972 2.215 0.006 3.193 26 0.966 2.226 0.014 3.206 27 0.977 2.205 0.015 3.197 28 0.973 2.173 0.006 3.152 29 0.962 2.240 0.014 3.215 30 0.962 2.230 0.014 3.206 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.148 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.162 0.002 0.000 0.164 38 0.162 0.002 0.000 0.164 39 0.161 0.002 0.000 0.164 40 0.156 0.006 0.000 0.162 41 0.156 0.006 0.000 0.163 42 0.153 0.001 0.000 0.154 43 0.150 0.001 0.000 0.151 44 0.153 0.001 0.000 0.154 45 0.144 0.001 0.000 0.145 46 0.153 0.001 0.000 0.153 47 0.150 0.001 0.000 0.151 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.174 0.005 0.000 0.179 51 0.139 0.003 0.000 0.142 52 0.160 0.002 0.000 0.163 53 0.152 0.002 0.000 0.154 54 0.152 0.006 0.000 0.159 55 0.155 0.002 0.000 0.157 56 0.164 0.002 0.000 0.167 57 0.164 0.002 0.000 0.166 58 0.160 0.002 0.000 0.162 59 0.161 0.002 0.000 0.164 60 0.160 0.002 0.000 0.162 61 0.152 0.006 0.000 0.158 62 0.152 0.005 0.000 0.157 63 0.153 0.001 0.000 0.153 64 0.152 0.001 0.000 0.153 65 0.151 0.001 0.000 0.151 66 0.153 0.001 0.000 0.154 67 0.150 0.001 0.000 0.150 68 0.152 0.001 0.000 0.152 69 0.159 0.004 0.000 0.163 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.70 3.04 91.85 total amount of memory used by VASP MPI-rank0 563009. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 697.313 User time (sec): 620.530 System time (sec): 76.782 Elapsed time (sec): 699.539 Maximum memory used (kb): 1302932. Average memory used (kb): N/A Minor page faults: 379210 Major page faults: 0 Voluntary context switches: 12497