vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 00:28:47 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.355 0.545 0.422- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.367 0.436 0.569- 35 1.10 34 1.10 36 1.10 7 1.87 3 0.459 0.530 0.412- 39 1.10 38 1.10 37 1.10 8 1.87 4 0.587 0.337 0.309- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.523 0.379 0.463- 55 1.10 57 1.10 56 1.10 12 1.87 6 0.510 0.238 0.268- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.336 0.512 0.533- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.410 0.588 0.418- 20 1.66 19 1.68 1 1.86 3 1.87 9 0.231 0.496 0.556- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.175 0.413 0.679- 44 1.49 45 1.49 27 1.73 25 1.75 11 0.226 0.347 0.524- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.582 0.371 0.426- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.571 0.248 0.292- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.649 0.491 0.460- 64 1.49 63 1.49 22 1.65 28 1.73 15 0.640 0.599 0.597- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.609 0.625 0.408- 68 1.49 67 1.50 29 1.72 28 1.75 17 0.339 0.573 0.609- 33 0.98 7 1.65 18 0.283 0.490 0.526- 9 1.64 7 1.65 19 0.412 0.632 0.513- 40 0.97 8 1.68 20 0.410 0.638 0.330- 41 0.97 8 1.66 21 0.611 0.322 0.494- 54 0.98 12 1.66 22 0.605 0.446 0.431- 14 1.65 12 1.65 23 0.586 0.209 0.386- 61 0.97 13 1.68 24 0.601 0.211 0.212- 62 0.97 13 1.67 25 0.211 0.417 0.588- 9 1.75 10 1.75 11 1.76 26 0.228 0.360 0.410- 48 1.02 49 1.02 11 1.72 27 0.127 0.461 0.672- 50 1.02 51 1.02 10 1.73 28 0.633 0.572 0.487- 14 1.73 16 1.75 15 1.76 29 0.620 0.606 0.298- 69 1.02 70 1.02 16 1.72 30 0.693 0.619 0.634- 72 1.01 71 1.01 15 1.73 31 0.354 0.505 0.372- 1 1.10 32 0.330 0.583 0.400- 1 1.10 33 0.363 0.605 0.596- 17 0.98 34 0.364 0.395 0.520- 2 1.10 35 0.355 0.418 0.633- 2 1.10 36 0.403 0.447 0.577- 2 1.10 37 0.491 0.558 0.411- 3 1.10 38 0.458 0.499 0.351- 3 1.10 39 0.460 0.496 0.469- 3 1.10 40 0.437 0.661 0.524- 19 0.97 41 0.439 0.647 0.302- 20 0.97 42 0.225 0.542 0.634- 9 1.49 43 0.205 0.523 0.478- 9 1.49 44 0.162 0.341 0.688- 10 1.49 45 0.198 0.437 0.761- 10 1.49 46 0.272 0.326 0.549- 11 1.49 47 0.193 0.294 0.544- 11 1.49 48 0.254 0.384 0.382- 26 1.02 49 0.199 0.370 0.376- 26 1.02 50 0.127 0.509 0.696- 27 1.02 51 0.105 0.455 0.622- 27 1.02 52 0.568 0.369 0.263- 4 1.10 53 0.623 0.342 0.290- 4 1.10 54 0.609 0.275 0.477- 21 0.98 55 0.504 0.412 0.419- 5 1.10 56 0.522 0.401 0.531- 5 1.10 57 0.506 0.331 0.465- 5 1.10 58 0.501 0.184 0.263- 6 1.10 59 0.501 0.262 0.205- 6 1.10 60 0.490 0.260 0.321- 6 1.10 61 0.589 0.161 0.384- 23 0.97 62 0.588 0.207 0.153- 24 0.97 63 0.671 0.462 0.541- 14 1.49 64 0.680 0.490 0.383- 14 1.49 65 0.612 0.662 0.604- 15 1.49 66 0.623 0.546 0.659- 15 1.49 67 0.560 0.625 0.416- 16 1.50 68 0.626 0.694 0.426- 16 1.49 69 0.604 0.568 0.268- 29 1.02 70 0.652 0.610 0.274- 29 1.02 71 0.714 0.582 0.652- 30 1.01 72 0.709 0.658 0.607- 30 1.01 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) 0.354798730 0.545441300 0.422442160 0.367391720 0.436474830 0.568884320 0.459038470 0.530084740 0.411941710 0.587175090 0.337232100 0.309437230 0.523197310 0.379367720 0.463076040 0.510326730 0.237532590 0.267904590 0.335742690 0.512440690 0.533477640 0.410007280 0.587615870 0.418236870 0.230514630 0.496031060 0.556140070 0.174823800 0.413002600 0.679447480 0.226450590 0.347303820 0.523626810 0.582402780 0.370758770 0.426440140 0.571223510 0.248159630 0.291538690 0.648772560 0.490658780 0.460084120 0.639627780 0.599356310 0.597488160 0.609361160 0.625391840 0.407964340 0.339007540 0.572678280 0.608734450 0.282799000 0.490415100 0.525546460 0.411638420 0.631967250 0.513340840 0.410340420 0.638497390 0.330458820 0.611049160 0.321698570 0.494459700 0.605022810 0.445796280 0.431420020 0.586497980 0.209491610 0.385794040 0.600920630 0.211173890 0.211629510 0.210857160 0.417331610 0.587589060 0.227675750 0.359665700 0.410012890 0.127302620 0.461319640 0.672269660 0.633249110 0.571713000 0.487125810 0.620365640 0.606323760 0.298324880 0.692614300 0.619165870 0.633722630 0.354345300 0.505013710 0.372398770 0.329865520 0.582594230 0.400431370 0.362786320 0.604851620 0.595687280 0.364065620 0.395473200 0.520388710 0.354716730 0.418411330 0.633383490 0.403108750 0.447450370 0.577169200 0.490865710 0.557625170 0.411217450 0.457643960 0.499418390 0.351018930 0.460012000 0.495933140 0.469355120 0.436882900 0.661299130 0.523614760 0.438702480 0.647270110 0.301688400 0.224723200 0.541710780 0.634151590 0.204988180 0.522616520 0.478443800 0.161938610 0.341298710 0.687576240 0.197860590 0.437342430 0.761333830 0.272378480 0.325646260 0.548546340 0.193323760 0.293918610 0.543932810 0.254106320 0.383698280 0.382100110 0.199204820 0.370369660 0.376038590 0.127121200 0.508915980 0.696027720 0.104641950 0.455385970 0.622492360 0.567752400 0.368993330 0.263481820 0.622504560 0.342367470 0.289847210 0.609473190 0.274583360 0.476958260 0.504116180 0.412292720 0.418518550 0.521927280 0.400941640 0.530517190 0.506363230 0.330533850 0.465439590 0.500989280 0.184427190 0.263249360 0.501078370 0.261696680 0.204529830 0.489899160 0.260436580 0.320637100 0.589177150 0.161152830 0.383548790 0.587729380 0.207131720 0.152918180 0.670781130 0.461866690 0.540755010 0.680488660 0.490251520 0.383450900 0.612231720 0.661529650 0.604227510 0.623382680 0.546389780 0.659386510 0.559625750 0.624529450 0.415811910 0.626325310 0.694212620 0.426295360 0.604082870 0.567567960 0.268474600 0.652126570 0.609669140 0.274198650 0.713854580 0.582036630 0.651642120 0.709444780 0.658181310 0.606641870 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) 0.35479873 0.54544130 0.42244216 0.36739172 0.43647483 0.56888432 0.45903847 0.53008474 0.41194171 0.58717509 0.33723210 0.30943723 0.52319731 0.37936772 0.46307604 0.51032673 0.23753259 0.26790459 0.33574269 0.51244069 0.53347764 0.41000728 0.58761587 0.41823687 0.23051463 0.49603106 0.55614007 0.17482380 0.41300260 0.67944748 0.22645059 0.34730382 0.52362681 0.58240278 0.37075877 0.42644014 0.57122351 0.24815963 0.29153869 0.64877256 0.49065878 0.46008412 0.63962778 0.59935631 0.59748816 0.60936116 0.62539184 0.40796434 0.33900754 0.57267828 0.60873445 0.28279900 0.49041510 0.52554646 0.41163842 0.63196725 0.51334084 0.41034042 0.63849739 0.33045882 0.61104916 0.32169857 0.49445970 0.60502281 0.44579628 0.43142002 0.58649798 0.20949161 0.38579404 0.60092063 0.21117389 0.21162951 0.21085716 0.41733161 0.58758906 0.22767575 0.35966570 0.41001289 0.12730262 0.46131964 0.67226966 0.63324911 0.57171300 0.48712581 0.62036564 0.60632376 0.29832488 0.69261430 0.61916587 0.63372263 0.35434530 0.50501371 0.37239877 0.32986552 0.58259423 0.40043137 0.36278632 0.60485162 0.59568728 0.36406562 0.39547320 0.52038871 0.35471673 0.41841133 0.63338349 0.40310875 0.44745037 0.57716920 0.49086571 0.55762517 0.41121745 0.45764396 0.49941839 0.35101893 0.46001200 0.49593314 0.46935512 0.43688290 0.66129913 0.52361476 0.43870248 0.64727011 0.30168840 0.22472320 0.54171078 0.63415159 0.20498818 0.52261652 0.47844380 0.16193861 0.34129871 0.68757624 0.19786059 0.43734243 0.76133383 0.27237848 0.32564626 0.54854634 0.19332376 0.29391861 0.54393281 0.25410632 0.38369828 0.38210011 0.19920482 0.37036966 0.37603859 0.12712120 0.50891598 0.69602772 0.10464195 0.45538597 0.62249236 0.56775240 0.36899333 0.26348182 0.62250456 0.34236747 0.28984721 0.60947319 0.27458336 0.47695826 0.50411618 0.41229272 0.41851855 0.52192728 0.40094164 0.53051719 0.50636323 0.33053385 0.46543959 0.50098928 0.18442719 0.26324936 0.50107837 0.26169668 0.20452983 0.48989916 0.26043658 0.32063710 0.58917715 0.16115283 0.38354879 0.58772938 0.20713172 0.15291818 0.67078113 0.46186669 0.54075501 0.68048866 0.49025152 0.38345090 0.61223172 0.66152965 0.60422751 0.62338268 0.54638978 0.65938651 0.55962575 0.62452945 0.41581191 0.62632531 0.69421262 0.42629536 0.60408287 0.56756796 0.26847460 0.65212657 0.60966914 0.27419865 0.71385458 0.58203663 0.65164212 0.70944478 0.65818131 0.60664187 position of ions in cartesian coordinates (Angst): 10.64396190 10.90882600 6.33663240 11.02175160 8.72949660 8.53326480 13.77115410 10.60169480 6.17912565 17.61525270 6.74464200 4.64155845 15.69591930 7.58735440 6.94614060 15.30980190 4.75065180 4.01856885 10.07228070 10.24881380 8.00216460 12.30021840 11.75231740 6.27355305 6.91543890 9.92062120 8.34210105 5.24471400 8.26005200 10.19171220 6.79351770 6.94607640 7.85440215 17.47208340 7.41517540 6.39660210 17.13670530 4.96319260 4.37308035 19.46317680 9.81317560 6.90126180 19.18883340 11.98712620 8.96232240 18.28083480 12.50783680 6.11946510 10.17022620 11.45356560 9.13101675 8.48397000 9.80830200 7.88319690 12.34915260 12.63934500 7.70011260 12.31021260 12.76994780 4.95688230 18.33147480 6.43397140 7.41689550 18.15068430 8.91592560 6.47130030 17.59493940 4.18983220 5.78691060 18.02761890 4.22347780 3.17444265 6.32571480 8.34663220 8.81383590 6.83027250 7.19331400 6.15019335 3.81907860 9.22639280 10.08404490 18.99747330 11.43426000 7.30688715 18.61096920 12.12647520 4.47487320 20.77842900 12.38331740 9.50583945 10.63035900 10.10027420 5.58598155 9.89596560 11.65188460 6.00647055 10.88358960 12.09703240 8.93530920 10.92196860 7.90946400 7.80583065 10.64150190 8.36822660 9.50075235 12.09326250 8.94900740 8.65753800 14.72597130 11.15250340 6.16826175 13.72931880 9.98836780 5.26528395 13.80036000 9.91866280 7.04032680 13.10648700 13.22598260 7.85422140 13.16107440 12.94540220 4.52532600 6.74169600 10.83421560 9.51227385 6.14964540 10.45233040 7.17665700 4.85815830 6.82597420 10.31364360 5.93581770 8.74684860 11.42000745 8.17135440 6.51292520 8.22819510 5.79971280 5.87837220 8.15899215 7.62318960 7.67396560 5.73150165 5.97614460 7.40739320 5.64057885 3.81363600 10.17831960 10.44041580 3.13925850 9.10771940 9.33738540 17.03257200 7.37986660 3.95222730 18.67513680 6.84734940 4.34770815 18.28419570 5.49166720 7.15437390 15.12348540 8.24585440 6.27777825 15.65781840 8.01883280 7.95775785 15.19089690 6.61067700 6.98159385 15.02967840 3.68854380 3.94874040 15.03235110 5.23393360 3.06794745 14.69697480 5.20873160 4.80955650 17.67531450 3.22305660 5.75323185 17.63188140 4.14263440 2.29377270 20.12343390 9.23733380 8.11132515 20.41465980 9.80503040 5.75176350 18.36695160 13.23059300 9.06341265 18.70148040 10.92779560 9.89079765 16.78877250 12.49058900 6.23717865 18.78975930 13.88425240 6.39443040 18.12248610 11.35135920 4.02711900 19.56379710 12.19338280 4.11297975 21.41563740 11.64073260 9.77463180 21.28334340 13.16362620 9.09962805 -------------------------------------------------------------------------------------------------------- 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 1508445. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7967. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2378 Maximum index for augmentation-charges 4252 (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 : 306 total energy-change (2. order) : 0.1618915E+04 (-0.4228004E+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 = 14853.90993753 -Hartree energ DENC = -20372.00813413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.75378790 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.01720549 eigenvalues EBANDS = -932.57368072 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1618.91465727 eV energy without entropy = 1618.93186277 energy(sigma->0) = 1618.92039244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1320904E+04 (-0.1241880E+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 = 14853.90993753 -Hartree energ DENC = -20372.00813413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.75378790 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04830695 eigenvalues EBANDS = -2253.54299793 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 298.01085250 eV energy without entropy = 297.96254555 energy(sigma->0) = 297.99475018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.6521149E+03 (-0.6485555E+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 = 14853.90993753 -Hartree energ DENC = -20372.00813413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.75378790 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01929809 eigenvalues EBANDS = -2905.62889174 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.10405017 eV energy without entropy = -354.12334825 energy(sigma->0) = -354.11048286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7914360E+02 (-0.7880314E+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 = 14853.90993753 -Hartree energ DENC = -20372.00813413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.75378790 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03029243 eigenvalues EBANDS = -2984.78348296 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.24764704 eV energy without entropy = -433.27793948 energy(sigma->0) = -433.25774452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.1845585E+01 (-0.1843312E+01) number of electron 184.0000010 magnetization augmentation part 8.2942745 magnetization Broyden mixing: rms(total) = 0.42660E+01 rms(broyden)= 0.42634E+01 rms(prec ) = 0.44262E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.90993753 -Hartree energ DENC = -20372.00813413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.75378790 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03048710 eigenvalues EBANDS = -2986.62926222 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.09323163 eV energy without entropy = -435.12371874 energy(sigma->0) = -435.10339400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4602569E+02 (-0.1504793E+02) number of electron 184.0000007 magnetization augmentation part 6.3957570 magnetization Broyden mixing: rms(total) = 0.20833E+01 rms(broyden)= 0.20825E+01 rms(prec ) = 0.21211E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1489 1.1489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.90993753 -Hartree energ DENC = -20798.70224788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.10539596 PAW double counting = 10127.96255222 -9982.47763456 entropy T*S EENTRO = 0.04114995 eigenvalues EBANDS = -2534.14840453 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.06754573 eV energy without entropy = -389.10869567 energy(sigma->0) = -389.08126238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3502789E+01 (-0.1232963E+01) number of electron 184.0000006 magnetization augmentation part 6.1021085 magnetization Broyden mixing: rms(total) = 0.10416E+01 rms(broyden)= 0.10413E+01 rms(prec ) = 0.10666E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2890 1.2890 1.2890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.90993753 -Hartree energ DENC = -20938.30213729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.29579000 PAW double counting = 15031.33225231 -14886.56615738 entropy T*S EENTRO = 0.04075570 eigenvalues EBANDS = -2398.51690320 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.56475674 eV energy without entropy = -385.60551244 energy(sigma->0) = -385.57834197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1441333E+01 (-0.2337992E+00) number of electron 184.0000006 magnetization augmentation part 6.1985119 magnetization Broyden mixing: rms(total) = 0.42891E+00 rms(broyden)= 0.42884E+00 rms(prec ) = 0.44779E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4738 2.2699 1.0757 1.0757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.90993753 -Hartree energ DENC = -21009.22711077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.29837824 PAW double counting = 17266.97400148 -17122.41995157 entropy T*S EENTRO = 0.02701850 eigenvalues EBANDS = -2329.92740268 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.12342367 eV energy without entropy = -384.15044217 energy(sigma->0) = -384.13242984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5511051E+00 (-0.9698443E-01) number of electron 184.0000006 magnetization augmentation part 6.1692140 magnetization Broyden mixing: rms(total) = 0.10011E+00 rms(broyden)= 0.10001E+00 rms(prec ) = 0.11916E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3556 2.2992 1.1370 0.9932 0.9932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.90993753 -Hartree energ DENC = -21089.05486034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.46962234 PAW double counting = 18933.50488247 -18789.25332212 entropy T*S EENTRO = 0.01402820 eigenvalues EBANDS = -2253.40431222 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57231856 eV energy without entropy = -383.58634676 energy(sigma->0) = -383.57699463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.5592046E-01 (-0.1076685E-01) number of electron 184.0000006 magnetization augmentation part 6.1561448 magnetization Broyden mixing: rms(total) = 0.75806E-01 rms(broyden)= 0.75770E-01 rms(prec ) = 0.91687E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3614 2.2035 1.4977 1.1061 1.1061 0.8937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.90993753 -Hartree energ DENC = -21108.19960468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.02560027 PAW double counting = 19013.09465438 -18868.80672524 entropy T*S EENTRO = 0.02539786 eigenvalues EBANDS = -2234.80736381 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51639810 eV energy without entropy = -383.54179596 energy(sigma->0) = -383.52486405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) : 0.3686435E-01 (-0.7174137E-02) number of electron 184.0000006 magnetization augmentation part 6.1590813 magnetization Broyden mixing: rms(total) = 0.50219E-01 rms(broyden)= 0.50157E-01 rms(prec ) = 0.64541E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3107 2.2240 1.5046 1.1891 1.1891 0.8787 0.8787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.90993753 -Hartree energ DENC = -21125.09082602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.31194662 PAW double counting = 18988.97132012 -18844.59820724 entropy T*S EENTRO = 0.04113642 eigenvalues EBANDS = -2218.26654678 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47953375 eV energy without entropy = -383.52067017 energy(sigma->0) = -383.49324589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.9121902E-02 (-0.3147156E-02) number of electron 184.0000006 magnetization augmentation part 6.1542607 magnetization Broyden mixing: rms(total) = 0.58538E-01 rms(broyden)= 0.58393E-01 rms(prec ) = 0.70380E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2447 2.1054 2.1054 1.0578 1.0578 0.9401 0.9401 0.5059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.90993753 -Hartree energ DENC = -21136.18877004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.55695596 PAW double counting = 18999.97457677 -18855.58387063 entropy T*S EENTRO = 0.03778934 eigenvalues EBANDS = -2207.41873637 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47041184 eV energy without entropy = -383.50820119 energy(sigma->0) = -383.48300829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) : 0.4582970E-02 (-0.6318431E-02) number of electron 184.0000006 magnetization augmentation part 6.1533760 magnetization Broyden mixing: rms(total) = 0.34241E-01 rms(broyden)= 0.33998E-01 rms(prec ) = 0.45922E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3009 2.5341 2.5341 1.1328 1.1328 0.9290 0.8771 0.8771 0.3900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.90993753 -Hartree energ DENC = -21143.63115198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.68037780 PAW double counting = 18988.47033471 -18844.05796141 entropy T*S EENTRO = 0.04073043 eigenvalues EBANDS = -2200.11980155 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46582887 eV energy without entropy = -383.50655931 energy(sigma->0) = -383.47940568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.3680425E-02 (-0.2733951E-02) number of electron 184.0000006 magnetization augmentation part 6.1518963 magnetization Broyden mixing: rms(total) = 0.32050E-01 rms(broyden)= 0.31948E-01 rms(prec ) = 0.39194E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2706 2.6141 2.6141 1.1783 1.1783 0.9844 1.0140 1.0140 0.4595 0.3791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.90993753 -Hartree energ DENC = -21158.88521459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.92787027 PAW double counting = 18975.13404771 -18830.68361789 entropy T*S EENTRO = 0.03797402 eigenvalues EBANDS = -2185.14485110 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46214845 eV energy without entropy = -383.50012247 energy(sigma->0) = -383.47480646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.4067305E-02 (-0.1888301E-02) number of electron 184.0000006 magnetization augmentation part 6.1514144 magnetization Broyden mixing: rms(total) = 0.15716E-01 rms(broyden)= 0.15609E-01 rms(prec ) = 0.22697E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2682 3.2151 2.5424 1.1213 1.1213 0.9727 0.9727 0.9810 0.9810 0.4143 0.3598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.90993753 -Hartree energ DENC = -21164.83845741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.99908673 PAW double counting = 18964.62379747 -18820.16679042 entropy T*S EENTRO = 0.03930414 eigenvalues EBANDS = -2179.27479938 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46621575 eV energy without entropy = -383.50551990 energy(sigma->0) = -383.47931713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.5827428E-02 (-0.4218425E-03) number of electron 184.0000006 magnetization augmentation part 6.1501964 magnetization Broyden mixing: rms(total) = 0.11062E-01 rms(broyden)= 0.11056E-01 rms(prec ) = 0.16432E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3133 3.5220 2.4722 1.3046 1.3046 1.0099 1.0099 0.9880 1.0362 1.0362 0.4054 0.3571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.90993753 -Hartree energ DENC = -21172.21262794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09268000 PAW double counting = 18951.30951450 -18806.84393492 entropy T*S EENTRO = 0.03871820 eigenvalues EBANDS = -2172.00803615 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47204318 eV energy without entropy = -383.51076138 energy(sigma->0) = -383.48494925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1366971E-01 (-0.3933080E-03) number of electron 184.0000006 magnetization augmentation part 6.1487615 magnetization Broyden mixing: rms(total) = 0.94480E-02 rms(broyden)= 0.94382E-02 rms(prec ) = 0.12620E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3996 4.3051 2.5142 2.0693 1.0697 1.0697 1.1263 1.1263 1.0046 0.8718 0.8718 0.4065 0.3599 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.90993753 -Hartree energ DENC = -21179.40870665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15169421 PAW double counting = 18943.46760610 -18799.00190695 entropy T*S EENTRO = 0.03836631 eigenvalues EBANDS = -2164.88440903 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48571289 eV energy without entropy = -383.52407920 energy(sigma->0) = -383.49850166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1046120E-01 (-0.2422393E-03) number of electron 184.0000006 magnetization augmentation part 6.1490976 magnetization Broyden mixing: rms(total) = 0.83381E-02 rms(broyden)= 0.83131E-02 rms(prec ) = 0.10167E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4682 5.1461 2.5203 2.4207 1.2250 1.2250 1.0557 1.0557 0.9319 0.9319 0.9027 0.9027 0.4114 0.3580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.90993753 -Hartree energ DENC = -21185.15867949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17472011 PAW double counting = 18931.25433336 -18786.78424366 entropy T*S EENTRO = 0.03841482 eigenvalues EBANDS = -2159.17236235 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49617409 eV energy without entropy = -383.53458891 energy(sigma->0) = -383.50897903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.6963578E-02 (-0.1103676E-03) number of electron 184.0000006 magnetization augmentation part 6.1492664 magnetization Broyden mixing: rms(total) = 0.38957E-02 rms(broyden)= 0.38571E-02 rms(prec ) = 0.50066E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4852 5.8393 2.7010 2.4331 1.1839 1.1839 1.1031 1.0658 1.0658 0.9041 0.9041 0.8197 0.8197 0.4115 0.3579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.90993753 -Hartree energ DENC = -21187.67145092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18419257 PAW double counting = 18931.38792425 -18786.91709970 entropy T*S EENTRO = 0.03895455 eigenvalues EBANDS = -2156.67730154 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50313767 eV energy without entropy = -383.54209221 energy(sigma->0) = -383.51612252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.3877854E-02 (-0.2534863E-04) number of electron 184.0000006 magnetization augmentation part 6.1492337 magnetization Broyden mixing: rms(total) = 0.40286E-02 rms(broyden)= 0.40243E-02 rms(prec ) = 0.48249E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5208 6.0216 2.9324 2.4735 1.3922 1.3922 0.9539 0.9539 1.1493 1.0446 1.0446 0.9201 0.9201 0.8439 0.4117 0.3580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.90993753 -Hartree energ DENC = -21188.60165489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18211540 PAW double counting = 18932.59292030 -18788.12172536 entropy T*S EENTRO = 0.03897634 eigenvalues EBANDS = -2155.74929043 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50701552 eV energy without entropy = -383.54599186 energy(sigma->0) = -383.52000764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.6415712E-02 (-0.4826540E-04) number of electron 184.0000006 magnetization augmentation part 6.1490708 magnetization Broyden mixing: rms(total) = 0.15311E-02 rms(broyden)= 0.15200E-02 rms(prec ) = 0.21237E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6163 7.1018 3.4620 2.3623 2.2363 1.2027 1.2027 1.1041 1.1041 0.9211 0.9211 0.8715 0.8715 0.9248 0.8052 0.4117 0.3580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.90993753 -Hartree energ DENC = -21189.35596584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17502622 PAW double counting = 18939.39427987 -18794.92324672 entropy T*S EENTRO = 0.03881296 eigenvalues EBANDS = -2154.99398084 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51343123 eV energy without entropy = -383.55224419 energy(sigma->0) = -383.52636889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.3462858E-02 (-0.1979263E-04) number of electron 184.0000006 magnetization augmentation part 6.1490190 magnetization Broyden mixing: rms(total) = 0.17938E-02 rms(broyden)= 0.17916E-02 rms(prec ) = 0.20586E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6421 7.4181 3.6778 2.3906 2.3906 1.3396 1.3396 0.9582 0.9582 1.0916 1.0916 0.9506 0.9506 0.9443 0.8226 0.8226 0.4117 0.3580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.90993753 -Hartree energ DENC = -21189.85476444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16849548 PAW double counting = 18941.38714708 -18796.91519809 entropy T*S EENTRO = 0.03879204 eigenvalues EBANDS = -2154.49300929 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51689409 eV energy without entropy = -383.55568613 energy(sigma->0) = -383.52982477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1372807E-02 (-0.6962813E-05) number of electron 184.0000006 magnetization augmentation part 6.1489954 magnetization Broyden mixing: rms(total) = 0.10577E-02 rms(broyden)= 0.10499E-02 rms(prec ) = 0.12750E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7028 7.9165 4.2800 2.4696 2.4696 1.4483 1.4483 0.9509 0.9509 1.1092 1.1092 0.9824 0.9824 1.0211 1.0211 0.8603 0.8603 0.4117 0.3580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.90993753 -Hartree energ DENC = -21189.93002270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16554413 PAW double counting = 18940.28116627 -18795.80899271 entropy T*S EENTRO = 0.03892199 eigenvalues EBANDS = -2154.41652700 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51826690 eV energy without entropy = -383.55718889 energy(sigma->0) = -383.53124090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.9234459E-03 (-0.4369556E-05) number of electron 184.0000006 magnetization augmentation part 6.1489607 magnetization Broyden mixing: rms(total) = 0.66011E-03 rms(broyden)= 0.65669E-03 rms(prec ) = 0.75788E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7243 8.2339 4.6025 2.5586 2.5586 1.5831 1.5831 0.9710 0.9710 1.1578 1.1578 1.1638 0.9524 0.9524 0.9040 0.9040 0.8694 0.8694 0.4117 0.3580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.90993753 -Hartree energ DENC = -21189.99750908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16413414 PAW double counting = 18940.00668302 -18795.53469669 entropy T*S EENTRO = 0.03886115 eigenvalues EBANDS = -2154.34830602 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51919035 eV energy without entropy = -383.55805150 energy(sigma->0) = -383.53214406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.3596905E-03 (-0.1156186E-05) number of electron 184.0000006 magnetization augmentation part 6.1489571 magnetization Broyden mixing: rms(total) = 0.46830E-03 rms(broyden)= 0.46753E-03 rms(prec ) = 0.54516E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7606 8.4722 5.1121 2.7593 2.5667 1.7562 1.6739 1.3848 0.9777 0.9777 1.1293 1.1293 1.0404 1.0404 0.8980 0.8980 0.9156 0.9156 0.7956 0.4117 0.3580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.90993753 -Hartree energ DENC = -21190.00299335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16376895 PAW double counting = 18939.55951633 -18795.08751980 entropy T*S EENTRO = 0.03887770 eigenvalues EBANDS = -2154.34284299 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51955004 eV energy without entropy = -383.55842773 energy(sigma->0) = -383.53250927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.2122033E-03 (-0.1253338E-05) number of electron 184.0000006 magnetization augmentation part 6.1489878 magnetization Broyden mixing: rms(total) = 0.27073E-03 rms(broyden)= 0.26909E-03 rms(prec ) = 0.31475E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7493 8.5798 5.2147 2.8338 2.5002 1.9404 1.9404 1.1860 1.1860 1.2421 0.9801 0.9801 0.9427 0.9427 1.0145 1.0145 0.8975 0.8975 0.8362 0.8362 0.4117 0.3580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.90993753 -Hartree energ DENC = -21190.00430353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16343684 PAW double counting = 18939.27872381 -18794.80669938 entropy T*S EENTRO = 0.03884440 eigenvalues EBANDS = -2154.34140751 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51976224 eV energy without entropy = -383.55860664 energy(sigma->0) = -383.53271037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.5746486E-04 (-0.1749538E-06) number of electron 184.0000006 magnetization augmentation part 6.1489771 magnetization Broyden mixing: rms(total) = 0.22388E-03 rms(broyden)= 0.22377E-03 rms(prec ) = 0.25938E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7799 8.7222 5.5031 3.1371 2.5736 1.9693 1.9693 1.3357 1.3357 0.9709 0.9709 1.0633 1.0633 1.1979 1.1979 0.9402 0.9402 0.9519 0.8678 0.8678 0.8100 0.4117 0.3580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.90993753 -Hartree energ DENC = -21190.00963738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16360185 PAW double counting = 18939.46270172 -18794.99072699 entropy T*S EENTRO = 0.03884605 eigenvalues EBANDS = -2154.33624807 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51981970 eV energy without entropy = -383.55866575 energy(sigma->0) = -383.53276839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 196 total energy-change (2. order) :-0.6688629E-04 (-0.2479839E-06) number of electron 184.0000006 magnetization augmentation part 6.1489597 magnetization Broyden mixing: rms(total) = 0.10551E-03 rms(broyden)= 0.10495E-03 rms(prec ) = 0.12765E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7734 8.7652 5.7347 3.3273 2.4670 2.2350 1.6985 1.6985 1.2075 1.2075 0.9732 0.9732 1.0133 1.0133 1.0569 1.0569 1.0981 0.9071 0.9071 0.9096 0.9096 0.8595 0.4117 0.3580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.90993753 -Hartree energ DENC = -21190.01256985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16364573 PAW double counting = 18939.29951084 -18794.82758738 entropy T*S EENTRO = 0.03885257 eigenvalues EBANDS = -2154.33338161 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51988659 eV energy without entropy = -383.55873916 energy(sigma->0) = -383.53283745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.2211020E-04 (-0.9137066E-07) number of electron 184.0000006 magnetization augmentation part 6.1489530 magnetization Broyden mixing: rms(total) = 0.12749E-03 rms(broyden)= 0.12710E-03 rms(prec ) = 0.14433E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7965 8.8205 5.8922 3.5541 2.4755 2.4755 1.8031 1.8031 1.4216 1.4216 0.3580 0.4117 0.9730 0.9730 1.1410 1.1410 1.0313 1.0313 1.0596 0.9239 0.9239 0.9112 0.9112 0.8627 0.7949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.90993753 -Hartree energ DENC = -21190.01346844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16371200 PAW double counting = 18939.30956839 -18794.83765986 entropy T*S EENTRO = 0.03885611 eigenvalues EBANDS = -2154.33256002 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51990870 eV energy without entropy = -383.55876481 energy(sigma->0) = -383.53286074 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.2092120E-04 (-0.7136253E-07) number of electron 184.0000006 magnetization augmentation part 6.1489574 magnetization Broyden mixing: rms(total) = 0.49371E-04 rms(broyden)= 0.49029E-04 rms(prec ) = 0.61398E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8228 8.9257 6.2877 4.1805 2.6052 2.6052 1.6316 1.6316 1.4632 1.4632 1.3315 1.1690 1.1690 0.9745 0.9745 1.0237 1.0237 0.3580 0.4117 0.9134 0.9134 0.9864 0.9864 0.8679 0.8679 0.8054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.90993753 -Hartree energ DENC = -21190.01194752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16365281 PAW double counting = 18939.32008195 -18794.84815185 entropy T*S EENTRO = 0.03884901 eigenvalues EBANDS = -2154.33405715 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51992962 eV energy without entropy = -383.55877863 energy(sigma->0) = -383.53287929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8957886E-05 (-0.3875509E-07) number of electron 184.0000006 magnetization augmentation part 6.1489574 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.90993753 -Hartree energ DENC = -21190.01006891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16359181 PAW double counting = 18939.31289042 -18794.84094624 entropy T*S EENTRO = 0.03884785 eigenvalues EBANDS = -2154.33589662 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51993858 eV energy without entropy = -383.55878643 energy(sigma->0) = -383.53288786 -------------------------------------------------------------------------------------------------------- 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 -57.6058 2 -57.5269 3 -57.9174 4 -57.7116 5 -57.6179 6 -58.0394 7 -93.1747 8 -93.4699 9 -93.2732 10 -92.9923 11 -92.9460 12 -93.2485 13 -93.6065 14 -93.3046 15 -93.0380 16 -93.1888 17 -79.4798 18 -79.9102 19 -80.4059 20 -80.1589 21 -79.5641 22 -79.9384 23 -80.5200 24 -80.2962 25 -72.1535 26 -72.3371 27 -72.4806 28 -72.1676 29 -72.6841 30 -72.3683 31 -41.7107 32 -41.6309 33 -43.5326 34 -41.3379 35 -41.2840 36 -41.3691 37 -41.7176 38 -41.7620 39 -41.6951 40 -44.7556 41 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0.569E-04 -.496E-04 0.252E+02 -.338E+02 0.128E+01 -.282E+02 0.338E+02 -.104E+01 0.299E+01 0.167E-01 -.249E+00 0.435E-04 -.584E-05 0.144E-04 -.229E+02 -.643E+02 0.607E+00 0.239E+02 0.672E+02 -.727E-01 -.102E+01 -.285E+01 -.554E+00 -.283E-05 -.624E-04 0.274E-04 0.190E+02 0.333E+02 0.656E+02 -.225E+02 -.386E+02 -.688E+02 0.347E+01 0.536E+01 0.319E+01 0.110E-04 0.441E-04 0.427E-04 -.890E+02 -.244E+02 0.530E+02 0.955E+02 0.249E+02 -.555E+02 -.660E+01 -.550E+00 0.258E+01 -.620E-04 -.531E-05 0.559E-04 -.783E+02 0.420E+02 -.381E+02 0.829E+02 -.473E+02 0.402E+02 -.452E+01 0.528E+01 -.203E+01 -.205E-03 0.181E-03 -.100E-03 -.672E+02 -.730E+02 0.138E+02 0.709E+02 0.787E+02 -.166E+02 -.359E+01 -.563E+01 0.281E+01 -.174E-03 -.224E-03 0.805E-04 ----------------------------------------------------------------------------------------------- -.428E+02 0.223E+02 0.922E+02 -.540E-12 0.142E-13 -.533E-12 0.428E+02 -.224E+02 -.922E+02 0.387E-02 0.170E-02 0.185E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.64396 10.90883 6.33663 0.005576 0.001489 -0.001211 11.02175 8.72950 8.53326 0.004664 0.000096 -0.000415 13.77115 10.60169 6.17913 0.000460 0.015994 -0.002491 17.61525 6.74464 4.64156 0.007374 0.011796 -0.001091 15.69592 7.58735 6.94614 0.014295 -0.016281 -0.011054 15.30980 4.75065 4.01857 0.002820 0.006423 0.002775 10.07228 10.24881 8.00216 -0.046490 -0.029871 -0.006765 12.30022 11.75232 6.27355 -0.024673 0.011247 0.001073 6.91544 9.92062 8.34210 -0.056759 -0.009358 0.016801 5.24471 8.26005 10.19171 -0.001248 0.007659 -0.011594 6.79352 6.94608 7.85440 -0.007101 0.012252 -0.004344 17.47208 7.41518 6.39660 0.004181 -0.053226 0.009200 17.13671 4.96319 4.37308 -0.004347 -0.007876 0.001978 19.46318 9.81318 6.90126 -0.007922 -0.038992 0.025823 19.18883 11.98713 8.96232 0.150997 0.052533 0.092942 18.28083 12.50784 6.11947 -0.036540 0.018723 0.153236 10.17023 11.45357 9.13102 0.015447 0.013186 0.003703 8.48397 9.80830 7.88320 0.092949 0.004093 -0.013429 12.34915 12.63935 7.70011 0.002983 0.004886 0.006741 12.31021 12.76995 4.95688 0.009750 0.024155 -0.013550 18.33147 6.43397 7.41690 0.010386 0.017817 -0.003201 18.15068 8.91593 6.47130 0.028682 0.044785 0.000327 17.59494 4.18983 5.78691 -0.000246 0.007296 -0.003050 18.02762 4.22348 3.17444 0.004465 0.012019 0.013578 6.32571 8.34663 8.81384 0.000582 -0.002898 -0.000393 6.83027 7.19331 6.15019 0.007624 -0.012654 0.003018 3.81908 9.22639 10.08404 0.006972 -0.002474 0.013011 18.99747 11.43426 7.30689 -0.036472 0.001447 -0.088727 18.61097 12.12648 4.47487 0.135186 -0.118846 -0.173364 20.77843 12.38332 9.50584 -0.261524 -0.033412 0.013411 10.63036 10.10027 5.58598 0.001329 0.000378 0.001373 9.89597 11.65188 6.00647 -0.004138 -0.001045 -0.000463 10.88359 12.09703 8.93531 -0.009833 -0.008380 0.001834 10.92197 7.90946 7.80583 -0.001474 -0.000415 0.001789 10.64150 8.36823 9.50075 0.000187 -0.000477 0.000898 12.09326 8.94901 8.65754 -0.003455 -0.000844 -0.000616 14.72597 11.15250 6.16826 -0.011194 0.009199 0.002308 13.72932 9.98837 5.26528 -0.015348 0.013463 0.000395 13.80036 9.91866 7.04033 -0.024927 0.029985 -0.001826 13.10649 13.22598 7.85422 -0.004327 0.003190 -0.001176 13.16107 12.94540 4.52533 -0.015750 0.000408 0.009139 6.74170 10.83422 9.51227 0.003010 -0.001224 -0.005822 6.14965 10.45233 7.17666 0.002888 0.001693 -0.001583 4.85816 6.82597 10.31364 0.003690 -0.000740 0.004047 5.93582 8.74685 11.42001 0.003150 0.005136 0.004133 8.17135 6.51293 8.22820 0.002137 -0.002878 -0.002656 5.79971 5.87837 8.15899 -0.004701 -0.005593 0.002237 7.62319 7.67397 5.73150 -0.003210 -0.000480 0.001376 5.97614 7.40739 5.64058 -0.006753 0.003507 -0.002640 3.81364 10.17832 10.44042 0.001772 0.000001 -0.002792 3.13926 9.10772 9.33739 -0.002890 -0.000820 -0.003977 17.03257 7.37987 3.95223 0.001886 -0.000333 -0.000141 18.67514 6.84735 4.34771 -0.000309 0.000478 -0.000485 18.28420 5.49167 7.15437 0.002916 -0.013552 -0.003765 15.12349 8.24585 6.27778 0.026946 -0.031789 -0.006465 15.65782 8.01883 7.95776 0.003878 -0.003249 0.010777 15.19090 6.61068 6.98159 0.004080 -0.028282 0.004905 15.02968 3.68854 3.94874 0.005298 -0.002616 0.003172 15.03235 5.23393 3.06795 -0.002257 -0.002532 0.003394 14.69697 5.20873 4.80956 0.001409 -0.003968 0.004014 17.67531 3.22306 5.75323 0.007990 -0.003839 -0.003053 17.63188 4.14263 2.29377 -0.006777 0.001215 -0.015219 20.12343 9.23733 8.11133 -0.004501 0.005751 -0.012482 20.41466 9.80503 5.75176 -0.002656 0.003922 -0.009957 18.36695 13.23059 9.06341 -0.008399 -0.005553 -0.015509 18.70148 10.92780 9.89080 -0.005762 -0.001139 -0.023750 16.78877 12.49059 6.23718 -0.000868 0.007554 -0.008324 18.78976 13.88425 6.39443 -0.000271 -0.005450 -0.020162 18.12249 11.35136 4.02712 0.023570 0.075823 0.034033 19.56380 12.19338 4.11298 -0.131648 -0.001893 0.053035 21.41564 11.64073 9.77463 0.076353 -0.074243 0.024356 21.28334 13.16363 9.09963 0.076894 0.097625 -0.047287 ----------------------------------------------------------------------------------- total drift: -0.009842 -0.041081 0.024595 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5199385795 eV energy without entropy= -383.5587864250 energy(sigma->0) = -383.53288786 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.494 0.013 2.178 2 0.672 1.504 0.017 2.194 3 0.672 1.505 0.017 2.195 4 0.672 1.491 0.013 2.176 5 0.673 1.507 0.017 2.196 6 0.672 1.504 0.017 2.192 7 0.666 0.959 0.334 1.959 8 0.672 0.960 0.317 1.950 9 0.674 0.965 0.273 1.913 10 0.678 0.982 0.237 1.897 11 0.679 0.981 0.235 1.895 12 0.667 0.960 0.335 1.962 13 0.672 0.958 0.318 1.948 14 0.674 0.966 0.273 1.913 15 0.678 0.980 0.237 1.895 16 0.679 0.979 0.239 1.897 17 1.244 2.947 0.011 4.202 18 1.233 2.980 0.004 4.217 19 1.243 2.949 0.010 4.202 20 1.246 2.943 0.011 4.199 21 1.245 2.947 0.011 4.202 22 1.235 2.974 0.005 4.214 23 1.242 2.951 0.010 4.203 24 1.245 2.945 0.010 4.200 25 0.976 2.189 0.006 3.171 26 0.963 2.237 0.014 3.214 27 0.962 2.238 0.014 3.213 28 0.974 2.199 0.006 3.178 29 0.963 2.232 0.014 3.210 30 0.963 2.239 0.014 3.216 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.163 38 0.162 0.002 0.000 0.164 39 0.161 0.002 0.000 0.164 40 0.154 0.006 0.000 0.161 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.149 0.006 0.000 0.155 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.152 69 0.160 0.004 0.000 0.164 70 0.160 0.004 0.000 0.164 71 0.161 0.004 0.000 0.166 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.10 55.78 3.04 91.91 total amount of memory used by VASP MPI-rank0 1508445. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7967. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 306.782 User time (sec): 302.603 System time (sec): 4.179 Elapsed time (sec): 306.843 Maximum memory used (kb): 2831400. Average memory used (kb): N/A Minor page faults: 251134 Major page faults: 0 Voluntary context switches: 3550