vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 03:22:04 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 0.362 0.556 0.413- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.357 0.444 0.559- 36 1.10 35 1.10 34 1.10 7 1.87 3 0.455 0.486 0.394- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.629 0.636 0.350- 52 1.10 53 1.11 13 1.86 12 1.88 5 0.597 0.542 0.502- 57 1.10 56 1.10 55 1.10 12 1.87 6 0.641 0.742 0.503- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.339 0.530 0.524- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.424 0.567 0.409- 20 1.66 19 1.69 1 1.86 3 1.87 9 0.233 0.533 0.558- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.191 0.446 0.700- 45 1.49 44 1.49 27 1.73 25 1.76 11 0.214 0.387 0.517- 46 1.49 47 1.49 26 1.72 25 1.76 12 0.586 0.574 0.387- 22 1.64 21 1.67 5 1.87 4 1.88 13 0.623 0.725 0.386- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.580 0.449 0.247- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.549 0.315 0.314- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.647 0.346 0.315- 68 1.49 67 1.49 29 1.72 28 1.75 17 0.352 0.586 0.600- 33 0.98 7 1.66 18 0.284 0.528 0.517- 9 1.64 7 1.65 19 0.436 0.602 0.508- 40 0.97 8 1.69 20 0.436 0.618 0.326- 41 0.98 8 1.66 21 0.536 0.611 0.382- 54 0.99 12 1.67 22 0.586 0.509 0.320- 12 1.64 14 1.64 23 0.568 0.740 0.375- 61 0.97 13 1.68 24 0.651 0.774 0.316- 62 0.97 13 1.66 25 0.214 0.454 0.592- 9 1.75 10 1.76 11 1.76 26 0.208 0.408 0.407- 48 1.02 49 1.02 11 1.72 27 0.141 0.485 0.720- 50 1.02 51 1.02 10 1.73 28 0.593 0.371 0.290- 14 1.73 16 1.75 15 1.76 29 0.688 0.392 0.264- 69 1.02 70 1.02 16 1.72 30 0.525 0.271 0.226- 72 1.02 71 1.02 15 1.72 31 0.352 0.520 0.361- 1 1.10 32 0.346 0.605 0.396- 1 1.10 33 0.382 0.605 0.590- 17 0.98 34 0.349 0.406 0.509- 2 1.10 35 0.342 0.431 0.622- 2 1.10 36 0.394 0.443 0.569- 2 1.10 37 0.491 0.496 0.391- 3 1.10 38 0.445 0.462 0.331- 3 1.10 39 0.448 0.451 0.449- 3 1.10 40 0.467 0.616 0.514- 19 0.97 41 0.468 0.619 0.314- 20 0.98 42 0.232 0.577 0.638- 9 1.49 43 0.204 0.561 0.487- 9 1.49 44 0.184 0.373 0.714- 10 1.49 45 0.223 0.475 0.766- 10 1.49 46 0.257 0.350 0.523- 11 1.49 47 0.177 0.342 0.544- 11 1.49 48 0.235 0.423 0.371- 26 1.02 49 0.180 0.431 0.385- 26 1.02 50 0.140 0.535 0.735- 27 1.02 51 0.113 0.471 0.687- 27 1.02 52 0.662 0.618 0.368- 4 1.10 53 0.628 0.637 0.276- 4 1.11 54 0.539 0.660 0.377- 21 0.99 55 0.629 0.515 0.505- 5 1.10 56 0.571 0.507 0.522- 5 1.10 57 0.598 0.583 0.552- 5 1.10 58 0.636 0.795 0.522- 6 1.10 59 0.677 0.730 0.513- 6 1.10 60 0.622 0.711 0.551- 6 1.10 61 0.558 0.785 0.372- 23 0.97 62 0.669 0.810 0.341- 24 0.97 63 0.533 0.447 0.218- 14 1.49 64 0.609 0.465 0.170- 14 1.49 65 0.569 0.264 0.375- 15 1.49 66 0.512 0.352 0.357- 15 1.49 67 0.657 0.352 0.413- 16 1.49 68 0.651 0.274 0.287- 16 1.49 69 0.702 0.433 0.295- 29 1.02 70 0.691 0.395 0.197- 29 1.02 71 0.503 0.295 0.186- 30 1.02 72 0.543 0.236 0.193- 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) 0.361870010 0.556198450 0.413276270 0.357471440 0.444453530 0.558626920 0.454567150 0.486480020 0.394284380 0.629021020 0.636387420 0.349700890 0.596734250 0.541993550 0.502071720 0.641387750 0.741853400 0.503455390 0.338562390 0.529710620 0.523858910 0.423548270 0.566852680 0.408938930 0.233195030 0.532696190 0.558193850 0.191182010 0.446105510 0.699829120 0.214134990 0.386701690 0.517194210 0.585931400 0.574012030 0.387179410 0.623304390 0.724847020 0.386237550 0.580151010 0.448952370 0.247223410 0.549072550 0.314553690 0.313525400 0.647244800 0.345615130 0.315342980 0.351786940 0.586448720 0.599915640 0.283716790 0.528286060 0.516715660 0.436493830 0.601846680 0.507906740 0.436472320 0.618499860 0.326018800 0.535985770 0.610719020 0.381679110 0.586401160 0.509441910 0.319951500 0.568435930 0.739712590 0.374814380 0.651029490 0.774212340 0.316328310 0.213639060 0.454409390 0.592333380 0.208042730 0.407859260 0.406753690 0.140732350 0.485162240 0.720021300 0.592702140 0.370950660 0.290185610 0.688255290 0.391816120 0.264210190 0.525190830 0.271484900 0.226482160 0.351957040 0.520452150 0.360878190 0.346382600 0.604631630 0.396151210 0.381688250 0.604762690 0.590377040 0.348803380 0.405841520 0.509267350 0.341745670 0.430607520 0.622303760 0.393792370 0.443218710 0.568643850 0.490609390 0.496059610 0.391330970 0.445030660 0.462102220 0.331332040 0.448306410 0.451045100 0.448870960 0.467361910 0.615904720 0.513906840 0.468446150 0.619489930 0.314272010 0.231533500 0.576751460 0.638455970 0.204307170 0.560634430 0.486592020 0.184462750 0.373068580 0.714077890 0.222711910 0.475291180 0.765835920 0.257370050 0.350113790 0.523061430 0.176506450 0.342194560 0.543886710 0.235053490 0.422586920 0.370803110 0.180060330 0.431357790 0.384691400 0.139937910 0.534794160 0.734946470 0.112684840 0.471346200 0.686533290 0.662434960 0.618061530 0.368346850 0.628121310 0.637145640 0.276049170 0.538873830 0.659809760 0.377237300 0.628822920 0.515372170 0.505012690 0.570574020 0.506532850 0.522315680 0.597610590 0.582555350 0.551611540 0.636135680 0.794632460 0.521642240 0.676970950 0.730422490 0.512830930 0.622384990 0.711299480 0.551172960 0.557844720 0.785484210 0.371836820 0.668917270 0.809926750 0.341368280 0.532526010 0.446969690 0.218343570 0.609384220 0.465082440 0.169679320 0.569011980 0.263811630 0.374768530 0.512269690 0.352479380 0.356837100 0.656538960 0.351713400 0.412918370 0.651111440 0.274169950 0.287253090 0.701625930 0.432551870 0.294515570 0.691233210 0.394751120 0.196824520 0.502931770 0.294633090 0.185796100 0.542582580 0.236013110 0.192716720 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) 0.36187001 0.55619845 0.41327627 0.35747144 0.44445353 0.55862692 0.45456715 0.48648002 0.39428438 0.62902102 0.63638742 0.34970089 0.59673425 0.54199355 0.50207172 0.64138775 0.74185340 0.50345539 0.33856239 0.52971062 0.52385891 0.42354827 0.56685268 0.40893893 0.23319503 0.53269619 0.55819385 0.19118201 0.44610551 0.69982912 0.21413499 0.38670169 0.51719421 0.58593140 0.57401203 0.38717941 0.62330439 0.72484702 0.38623755 0.58015101 0.44895237 0.24722341 0.54907255 0.31455369 0.31352540 0.64724480 0.34561513 0.31534298 0.35178694 0.58644872 0.59991564 0.28371679 0.52828606 0.51671566 0.43649383 0.60184668 0.50790674 0.43647232 0.61849986 0.32601880 0.53598577 0.61071902 0.38167911 0.58640116 0.50944191 0.31995150 0.56843593 0.73971259 0.37481438 0.65102949 0.77421234 0.31632831 0.21363906 0.45440939 0.59233338 0.20804273 0.40785926 0.40675369 0.14073235 0.48516224 0.72002130 0.59270214 0.37095066 0.29018561 0.68825529 0.39181612 0.26421019 0.52519083 0.27148490 0.22648216 0.35195704 0.52045215 0.36087819 0.34638260 0.60463163 0.39615121 0.38168825 0.60476269 0.59037704 0.34880338 0.40584152 0.50926735 0.34174567 0.43060752 0.62230376 0.39379237 0.44321871 0.56864385 0.49060939 0.49605961 0.39133097 0.44503066 0.46210222 0.33133204 0.44830641 0.45104510 0.44887096 0.46736191 0.61590472 0.51390684 0.46844615 0.61948993 0.31427201 0.23153350 0.57675146 0.63845597 0.20430717 0.56063443 0.48659202 0.18446275 0.37306858 0.71407789 0.22271191 0.47529118 0.76583592 0.25737005 0.35011379 0.52306143 0.17650645 0.34219456 0.54388671 0.23505349 0.42258692 0.37080311 0.18006033 0.43135779 0.38469140 0.13993791 0.53479416 0.73494647 0.11268484 0.47134620 0.68653329 0.66243496 0.61806153 0.36834685 0.62812131 0.63714564 0.27604917 0.53887383 0.65980976 0.37723730 0.62882292 0.51537217 0.50501269 0.57057402 0.50653285 0.52231568 0.59761059 0.58255535 0.55161154 0.63613568 0.79463246 0.52164224 0.67697095 0.73042249 0.51283093 0.62238499 0.71129948 0.55117296 0.55784472 0.78548421 0.37183682 0.66891727 0.80992675 0.34136828 0.53252601 0.44696969 0.21834357 0.60938422 0.46508244 0.16967932 0.56901198 0.26381163 0.37476853 0.51226969 0.35247938 0.35683710 0.65653896 0.35171340 0.41291837 0.65111144 0.27416995 0.28725309 0.70162593 0.43255187 0.29451557 0.69123321 0.39475112 0.19682452 0.50293177 0.29463309 0.18579610 0.54258258 0.23601311 0.19271672 position of ions in cartesian coordinates (Angst): 10.85610030 11.12396900 6.19914405 10.72414320 8.88907060 8.37940380 13.63701450 9.72960040 5.91426570 18.87063060 12.72774840 5.24551335 17.90202750 10.83987100 7.53107580 19.24163250 14.83706800 7.55183085 10.15687170 10.59421240 7.85788365 12.70644810 11.33705360 6.13408395 6.99585090 10.65392380 8.37290775 5.73546030 8.92211020 10.49743680 6.42404970 7.73403380 7.75791315 17.57794200 11.48024060 5.80769115 18.69913170 14.49694040 5.79356325 17.40453030 8.97904740 3.70835115 16.47217650 6.29107380 4.70288100 19.41734400 6.91230260 4.73014470 10.55360820 11.72897440 8.99873460 8.51150370 10.56572120 7.75073490 13.09481490 12.03693360 7.61860110 13.09416960 12.36999720 4.89028200 16.07957310 12.21438040 5.72518665 17.59203480 10.18883820 4.79927250 17.05307790 14.79425180 5.62221570 19.53088470 15.48424680 4.74492465 6.40917180 9.08818780 8.88500070 6.24128190 8.15718520 6.10130535 4.22197050 9.70324480 10.80031950 17.78106420 7.41901320 4.35278415 20.64765870 7.83632240 3.96315285 15.75572490 5.42969800 3.39723240 10.55871120 10.40904300 5.41317285 10.39147800 12.09263260 5.94226815 11.45064750 12.09525380 8.85565560 10.46410140 8.11683040 7.63901025 10.25237010 8.61215040 9.33455640 11.81377110 8.86437420 8.52965775 14.71828170 9.92119220 5.86996455 13.35091980 9.24204440 4.96998060 13.44919230 9.02090200 6.73306440 14.02085730 12.31809440 7.70860260 14.05338450 12.38979860 4.71408015 6.94600500 11.53502920 9.57683955 6.12921510 11.21268860 7.29888030 5.53388250 7.46137160 10.71116835 6.68135730 9.50582360 11.48753880 7.72110150 7.00227580 7.84592145 5.29519350 6.84389120 8.15830065 7.05160470 8.45173840 5.56204665 5.40180990 8.62715580 5.77037100 4.19813730 10.69588320 11.02419705 3.38054520 9.42692400 10.29799935 19.87304880 12.36123060 5.52520275 18.84363930 12.74291280 4.14073755 16.16621490 13.19619520 5.65855950 18.86468760 10.30744340 7.57519035 17.11722060 10.13065700 7.83473520 17.92831770 11.65110700 8.27417310 19.08407040 15.89264920 7.82463360 20.30912850 14.60844980 7.69246395 18.67154970 14.22598960 8.26759440 16.73534160 15.70968420 5.57755230 20.06751810 16.19853500 5.12052420 15.97578030 8.93939380 3.27515355 18.28152660 9.30164880 2.54518980 17.07035940 5.27623260 5.62152795 15.36809070 7.04958760 5.35255650 19.69616880 7.03426800 6.19377555 19.53334320 5.48339900 4.30879635 21.04877790 8.65103740 4.41773355 20.73699630 7.89502240 2.95236780 15.08795310 5.89266180 2.78694150 16.27747740 4.72026220 2.89075080 -------------------------------------------------------------------------------------------------------- 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 1508459. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7981. 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 2390 Maximum index for augmentation-charges 4245 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 322 total energy-change (2. order) : 0.1510334E+04 (-0.4352781E+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 = 15772.76165846 -Hartree energ DENC = -21290.68339011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93300644 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02047432 eigenvalues EBANDS = -1041.54752322 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1510.33417807 eV energy without entropy = 1510.31370375 energy(sigma->0) = 1510.32735330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1255936E+04 (-0.1178392E+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 = 15772.76165846 -Hartree energ DENC = -21290.68339011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93300644 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02690869 eigenvalues EBANDS = -2297.49038327 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 254.39775239 eV energy without entropy = 254.37084370 energy(sigma->0) = 254.38878283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.6089093E+03 (-0.6047776E+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 = 15772.76165846 -Hartree energ DENC = -21290.68339011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93300644 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02641728 eigenvalues EBANDS = -2906.39922222 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.51157796 eV energy without entropy = -354.53799524 energy(sigma->0) = -354.52038372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7864776E+02 (-0.7832406E+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 = 15772.76165846 -Hartree energ DENC = -21290.68339011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93300644 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03410800 eigenvalues EBANDS = -2985.05467625 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.15934127 eV energy without entropy = -433.19344928 energy(sigma->0) = -433.17071061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1864377E+01 (-0.1861062E+01) number of electron 183.9999995 magnetization augmentation part 8.2849634 magnetization Broyden mixing: rms(total) = 0.42588E+01 rms(broyden)= 0.42563E+01 rms(prec ) = 0.44183E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.76165846 -Hartree energ DENC = -21290.68339011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93300644 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03440761 eigenvalues EBANDS = -2986.91935303 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.02371844 eV energy without entropy = -435.05812605 energy(sigma->0) = -435.03518764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4582844E+02 (-0.1485632E+02) number of electron 183.9999993 magnetization augmentation part 6.4049259 magnetization Broyden mixing: rms(total) = 0.20793E+01 rms(broyden)= 0.20785E+01 rms(prec ) = 0.21170E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1531 1.1531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.76165846 -Hartree energ DENC = -21716.18650569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.22114329 PAW double counting = 10126.61953996 -9981.12126576 entropy T*S EENTRO = 0.04278956 eigenvalues EBANDS = -2535.77434672 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.19528130 eV energy without entropy = -389.23807086 energy(sigma->0) = -389.20954448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3448551E+01 (-0.1263968E+01) number of electron 183.9999994 magnetization augmentation part 6.1076157 magnetization Broyden mixing: rms(total) = 0.10389E+01 rms(broyden)= 0.10387E+01 rms(prec ) = 0.10643E+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 = 15772.76165846 -Hartree energ DENC = -21856.86297935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.44342565 PAW double counting = 15048.47744712 -14903.71710534 entropy T*S EENTRO = 0.05218979 eigenvalues EBANDS = -2399.14307234 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.74673040 eV energy without entropy = -385.79892020 energy(sigma->0) = -385.76412700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1399203E+01 (-0.3236159E+00) number of electron 183.9999994 magnetization augmentation part 6.2049481 magnetization Broyden mixing: rms(total) = 0.43092E+00 rms(broyden)= 0.43086E+00 rms(prec ) = 0.44963E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4652 2.2549 1.0704 1.0704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.76165846 -Hartree energ DENC = -21926.73438669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.36257894 PAW double counting = 17243.60348844 -17099.05860487 entropy T*S EENTRO = 0.02043679 eigenvalues EBANDS = -2331.54440390 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.34752723 eV energy without entropy = -384.36796402 energy(sigma->0) = -384.35433950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5754968E+00 (-0.6878439E-01) number of electron 183.9999994 magnetization augmentation part 6.1775181 magnetization Broyden mixing: rms(total) = 0.96685E-01 rms(broyden)= 0.96602E-01 rms(prec ) = 0.11652E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3747 2.2939 1.0112 1.0112 1.1825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.76165846 -Hartree energ DENC = -22007.62958526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.50723776 PAW double counting = 18908.78729047 -18764.54602306 entropy T*S EENTRO = 0.02831451 eigenvalues EBANDS = -2253.92262896 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.77203047 eV energy without entropy = -383.80034498 energy(sigma->0) = -383.78146864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.5356930E-01 (-0.1798851E-01) number of electron 183.9999994 magnetization augmentation part 6.1643168 magnetization Broyden mixing: rms(total) = 0.89104E-01 rms(broyden)= 0.88936E-01 rms(prec ) = 0.10474E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2110 2.2849 1.2431 0.9586 0.9586 0.6100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.76165846 -Hartree energ DENC = -22029.86471234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.13777734 PAW double counting = 19010.03953570 -18865.76462095 entropy T*S EENTRO = 0.02850549 eigenvalues EBANDS = -2232.29831048 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71846118 eV energy without entropy = -383.74696667 energy(sigma->0) = -383.72796301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) : 0.1550684E-01 (-0.1288872E-01) number of electron 183.9999993 magnetization augmentation part 6.1624759 magnetization Broyden mixing: rms(total) = 0.62001E-01 rms(broyden)= 0.61823E-01 rms(prec ) = 0.77868E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2425 2.1208 1.7863 1.1223 1.1223 0.8855 0.4178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.76165846 -Hartree energ DENC = -22036.61857451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.25331660 PAW double counting = 19007.97211210 -18863.66828084 entropy T*S EENTRO = 0.02803938 eigenvalues EBANDS = -2225.67293113 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70295434 eV energy without entropy = -383.73099372 energy(sigma->0) = -383.71230080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2643666E-01 (-0.1987580E-02) number of electron 183.9999994 magnetization augmentation part 6.1654738 magnetization Broyden mixing: rms(total) = 0.37349E-01 rms(broyden)= 0.37335E-01 rms(prec ) = 0.51949E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3540 2.5639 2.5639 1.0781 1.0781 0.9090 0.8068 0.4784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.76165846 -Hartree energ DENC = -22055.10093222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.54812647 PAW double counting = 18982.55756265 -18838.17963558 entropy T*S EENTRO = 0.02741825 eigenvalues EBANDS = -2207.53242130 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67651768 eV energy without entropy = -383.70393593 energy(sigma->0) = -383.68565710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.1690712E-01 (-0.2479969E-02) number of electron 183.9999994 magnetization augmentation part 6.1615616 magnetization Broyden mixing: rms(total) = 0.20466E-01 rms(broyden)= 0.20406E-01 rms(prec ) = 0.30742E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3926 2.6917 2.6917 1.1964 1.1964 1.0417 1.0417 0.8014 0.4798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.76165846 -Hartree energ DENC = -22077.86446021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.95558452 PAW double counting = 18973.46705503 -18829.04178424 entropy T*S EENTRO = 0.02660680 eigenvalues EBANDS = -2185.20597652 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65961056 eV energy without entropy = -383.68621736 energy(sigma->0) = -383.66847949 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.8964952E-02 (-0.2220619E-02) number of electron 183.9999994 magnetization augmentation part 6.1553054 magnetization Broyden mixing: rms(total) = 0.16512E-01 rms(broyden)= 0.16494E-01 rms(prec ) = 0.22432E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3955 3.2737 2.5092 1.2667 1.2667 1.0005 1.0005 0.9323 0.8278 0.4819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.76165846 -Hartree energ DENC = -22092.52741160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14515773 PAW double counting = 18954.02013035 -18809.59340524 entropy T*S EENTRO = 0.02809021 eigenvalues EBANDS = -2170.74450101 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66857551 eV energy without entropy = -383.69666572 energy(sigma->0) = -383.67793892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.6523666E-02 (-0.5283067E-03) number of electron 183.9999994 magnetization augmentation part 6.1569041 magnetization Broyden mixing: rms(total) = 0.12673E-01 rms(broyden)= 0.12657E-01 rms(prec ) = 0.17012E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4353 3.4581 2.4138 1.7965 1.1026 1.1026 1.1630 1.1630 0.9438 0.7251 0.4845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.76165846 -Hartree energ DENC = -22099.23571631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18682735 PAW double counting = 18936.74161786 -18792.29904608 entropy T*S EENTRO = 0.02704398 eigenvalues EBANDS = -2164.09919003 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67509918 eV energy without entropy = -383.70214316 energy(sigma->0) = -383.68411384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.1173128E-01 (-0.2969599E-03) number of electron 183.9999994 magnetization augmentation part 6.1573043 magnetization Broyden mixing: rms(total) = 0.71637E-02 rms(broyden)= 0.71594E-02 rms(prec ) = 0.10404E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5653 4.8459 2.4573 2.4573 1.0211 1.0211 1.1014 1.1014 0.9638 0.9638 0.8019 0.4835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.76165846 -Hartree energ DENC = -22105.90807665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23533883 PAW double counting = 18935.82221623 -18791.37840396 entropy T*S EENTRO = 0.02634267 eigenvalues EBANDS = -2157.48761164 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68683046 eV energy without entropy = -383.71317313 energy(sigma->0) = -383.69561135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.8741525E-02 (-0.1889466E-03) number of electron 183.9999994 magnetization augmentation part 6.1575002 magnetization Broyden mixing: rms(total) = 0.52369E-02 rms(broyden)= 0.52312E-02 rms(prec ) = 0.68335E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6275 5.6295 2.6923 2.3968 1.1636 1.1636 1.1764 1.0583 1.0583 0.9696 0.9696 0.7684 0.4836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.76165846 -Hartree energ DENC = -22111.63676927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25519589 PAW double counting = 18924.97240374 -18780.52247165 entropy T*S EENTRO = 0.02602793 eigenvalues EBANDS = -2151.79332268 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69557199 eV energy without entropy = -383.72159992 energy(sigma->0) = -383.70424796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.6896631E-02 (-0.1239750E-03) number of electron 183.9999994 magnetization augmentation part 6.1569778 magnetization Broyden mixing: rms(total) = 0.41739E-02 rms(broyden)= 0.41687E-02 rms(prec ) = 0.52083E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6109 5.9315 2.8064 2.3890 1.2553 1.2553 1.2504 1.0063 1.0063 0.9713 0.9713 0.4837 0.8656 0.7498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.76165846 -Hartree energ DENC = -22113.64645279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25823438 PAW double counting = 18926.76330832 -18782.31363816 entropy T*S EENTRO = 0.02602982 eigenvalues EBANDS = -2149.79331425 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70246862 eV energy without entropy = -383.72849844 energy(sigma->0) = -383.71114523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.6316491E-02 (-0.3760955E-04) number of electron 183.9999994 magnetization augmentation part 6.1565570 magnetization Broyden mixing: rms(total) = 0.22797E-02 rms(broyden)= 0.22790E-02 rms(prec ) = 0.31308E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7065 6.7373 3.1255 2.2232 2.2232 1.0721 1.0721 1.2425 1.2425 1.0073 1.0073 0.4836 0.7583 0.8482 0.8482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.76165846 -Hartree energ DENC = -22114.35836980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24999378 PAW double counting = 18932.72884323 -18788.27896644 entropy T*S EENTRO = 0.02582004 eigenvalues EBANDS = -2149.07946997 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70878511 eV energy without entropy = -383.73460515 energy(sigma->0) = -383.71739179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.4880860E-02 (-0.4079707E-04) number of electron 183.9999994 magnetization augmentation part 6.1567393 magnetization Broyden mixing: rms(total) = 0.18943E-02 rms(broyden)= 0.18929E-02 rms(prec ) = 0.23280E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7655 7.3720 3.6563 2.3610 2.3610 1.0219 1.0219 1.2848 1.2848 0.4836 1.0123 1.0123 1.0834 0.8836 0.8836 0.7599 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.76165846 -Hartree energ DENC = -22114.97806679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24070418 PAW double counting = 18936.21331046 -18791.76179947 entropy T*S EENTRO = 0.02568234 eigenvalues EBANDS = -2148.45686074 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71366597 eV energy without entropy = -383.73934831 energy(sigma->0) = -383.72222675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.2397898E-02 (-0.1577730E-04) number of electron 183.9999994 magnetization augmentation part 6.1567257 magnetization Broyden mixing: rms(total) = 0.91936E-03 rms(broyden)= 0.91868E-03 rms(prec ) = 0.12392E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7670 7.6078 3.9217 2.4430 2.4430 1.3180 1.3180 1.0217 1.0217 1.2381 0.4836 1.0242 1.0242 0.9084 0.9084 0.7578 0.8324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.76165846 -Hartree energ DENC = -22115.20830954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23722544 PAW double counting = 18936.94634274 -18792.49494469 entropy T*S EENTRO = 0.02565455 eigenvalues EBANDS = -2148.22539642 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71606387 eV energy without entropy = -383.74171842 energy(sigma->0) = -383.72461539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9214702E-03 (-0.4761852E-05) number of electron 183.9999994 magnetization augmentation part 6.1566241 magnetization Broyden mixing: rms(total) = 0.77113E-03 rms(broyden)= 0.77064E-03 rms(prec ) = 0.99323E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7815 7.8153 4.2224 2.5108 2.5108 1.4702 1.4702 1.0088 1.0088 0.4836 1.1277 1.0446 1.0446 0.9906 0.9906 0.7648 0.9109 0.9109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.76165846 -Hartree energ DENC = -22115.22856747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23552490 PAW double counting = 18936.15288321 -18791.70136962 entropy T*S EENTRO = 0.02561899 eigenvalues EBANDS = -2148.20443941 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71698534 eV energy without entropy = -383.74260433 energy(sigma->0) = -383.72552500 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.7459741E-03 (-0.2665434E-05) number of electron 183.9999994 magnetization augmentation part 6.1566165 magnetization Broyden mixing: rms(total) = 0.40252E-03 rms(broyden)= 0.40242E-03 rms(prec ) = 0.57413E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8466 8.2901 4.9017 2.7465 2.5825 2.0002 1.0098 1.0098 0.4836 1.1548 1.1548 1.2050 1.2050 1.0195 1.0195 0.9152 0.9152 0.7623 0.8635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.76165846 -Hartree energ DENC = -22115.20924681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23407853 PAW double counting = 18935.27759490 -18790.82610700 entropy T*S EENTRO = 0.02559544 eigenvalues EBANDS = -2148.22301043 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71773131 eV energy without entropy = -383.74332676 energy(sigma->0) = -383.72626313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 260 total energy-change (2. order) :-0.3891427E-03 (-0.2323696E-05) number of electron 183.9999994 magnetization augmentation part 6.1566403 magnetization Broyden mixing: rms(total) = 0.27654E-03 rms(broyden)= 0.27619E-03 rms(prec ) = 0.37297E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8468 8.3739 5.2657 2.8330 2.5196 2.0522 1.3913 1.3913 1.0035 1.0035 0.4836 1.0647 1.0647 1.0569 1.0569 1.0910 0.9012 0.9012 0.7638 0.8713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.76165846 -Hartree energ DENC = -22115.21987442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23399888 PAW double counting = 18934.73759108 -18790.28609891 entropy T*S EENTRO = 0.02557307 eigenvalues EBANDS = -2148.21267421 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71812046 eV energy without entropy = -383.74369352 energy(sigma->0) = -383.72664481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.1384439E-03 (-0.6065360E-06) number of electron 183.9999994 magnetization augmentation part 6.1566269 magnetization Broyden mixing: rms(total) = 0.19319E-03 rms(broyden)= 0.19295E-03 rms(prec ) = 0.26066E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8616 8.5486 5.4073 2.9877 2.5367 2.1064 1.5310 1.5310 1.4830 1.0042 1.0042 1.1121 1.1121 0.4836 1.0171 1.0171 0.9133 0.9133 0.7625 0.8807 0.8807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.76165846 -Hartree energ DENC = -22115.20870421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23410145 PAW double counting = 18934.89983678 -18790.44846707 entropy T*S EENTRO = 0.02555679 eigenvalues EBANDS = -2148.22394669 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71825890 eV energy without entropy = -383.74381569 energy(sigma->0) = -383.72677783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.9145295E-04 (-0.3122620E-06) number of electron 183.9999994 magnetization augmentation part 6.1566214 magnetization Broyden mixing: rms(total) = 0.13043E-03 rms(broyden)= 0.13035E-03 rms(prec ) = 0.17349E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8781 8.6617 5.8279 3.3167 2.3852 2.3852 1.9250 1.0083 1.0083 1.1644 1.1644 0.4836 1.2598 1.2598 1.0674 1.0674 1.1092 0.9274 0.9274 0.7611 0.8653 0.8653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.76165846 -Hartree energ DENC = -22115.20637417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23413302 PAW double counting = 18934.90072661 -18790.44934006 entropy T*S EENTRO = 0.02555168 eigenvalues EBANDS = -2148.22641149 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71835035 eV energy without entropy = -383.74390203 energy(sigma->0) = -383.72686758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4188086E-04 (-0.2045572E-06) number of electron 183.9999994 magnetization augmentation part 6.1566194 magnetization Broyden mixing: rms(total) = 0.86282E-04 rms(broyden)= 0.86209E-04 rms(prec ) = 0.11555E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9218 8.8079 6.3075 3.8761 2.5461 2.5461 1.6143 1.6143 1.4098 1.4098 1.0079 1.0079 1.1425 1.1425 0.4836 1.0410 1.0410 0.9826 0.7623 0.8903 0.8903 0.8776 0.8776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.76165846 -Hartree energ DENC = -22115.20011136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23415610 PAW double counting = 18934.88149441 -18790.43007399 entropy T*S EENTRO = 0.02554791 eigenvalues EBANDS = -2148.23276935 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71839223 eV energy without entropy = -383.74394015 energy(sigma->0) = -383.72690820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.2871730E-04 (-0.1533376E-06) number of electron 183.9999994 magnetization augmentation part 6.1566201 magnetization Broyden mixing: rms(total) = 0.51893E-04 rms(broyden)= 0.51835E-04 rms(prec ) = 0.67446E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9457 8.9354 6.6745 4.2747 2.6732 2.4591 1.7603 1.7603 1.3342 1.3342 1.0076 1.0076 1.3595 1.1365 1.1365 0.4836 1.0473 1.0473 0.9008 0.9008 1.0080 0.7622 0.8736 0.8736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.76165846 -Hartree energ DENC = -22115.19319094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23419204 PAW double counting = 18934.89125354 -18790.43979113 entropy T*S EENTRO = 0.02554237 eigenvalues EBANDS = -2148.23979089 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71842095 eV energy without entropy = -383.74396332 energy(sigma->0) = -383.72693507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.9050960E-05 (-0.6792203E-07) number of electron 183.9999994 magnetization augmentation part 6.1566201 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15772.76165846 -Hartree energ DENC = -22115.18793543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23409707 PAW double counting = 18934.91494954 -18790.46346862 entropy T*S EENTRO = 0.02553998 eigenvalues EBANDS = -2148.24497659 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71843000 eV energy without entropy = -383.74396998 energy(sigma->0) = -383.72694333 -------------------------------------------------------------------------------------------------------- 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 -57.2160 2 -57.2343 3 -57.3847 4 -58.0304 5 -57.9397 6 -58.3383 7 -92.8566 8 -92.9467 9 -93.0396 10 -92.8022 11 -92.7702 12 -93.6592 13 -93.9235 14 -93.4996 15 -93.1749 16 -93.2615 17 -79.1782 18 -79.6225 19 -79.8957 20 -79.5183 21 -80.1137 22 -80.2207 23 -80.8862 24 -80.5969 25 -71.9159 26 -72.1352 27 -72.2888 28 -72.3245 29 -72.7700 30 -72.6026 31 -41.3208 32 -41.2358 33 -43.2674 34 -41.0446 35 -41.0084 36 -41.0810 37 -41.2174 38 -41.2035 39 -41.2050 40 -44.2128 41 -43.7384 42 -39.8287 43 -39.7391 44 -39.8465 45 -39.8314 46 -39.7508 47 -39.7906 48 -42.8637 49 -42.8805 50 -42.9865 51 -43.0008 52 -42.1265 53 -42.0527 54 -43.9745 55 -41.7346 56 -41.6915 57 -41.7748 58 -42.1515 59 -42.1228 60 -42.1024 61 -45.1857 62 -45.0159 63 -40.2421 64 -40.2061 65 -40.2272 66 -40.1907 67 -40.1878 68 -40.1930 69 -43.4985 70 -43.4614 71 -43.3043 72 -43.3248 E-fermi : -5.1432 XC(G=0): -1.0286 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.4052 2.00000 2 -24.8705 2.00000 3 -24.6262 2.00000 4 -24.3982 2.00000 5 -24.1135 2.00000 6 -23.9200 2.00000 7 -23.7904 2.00000 8 -23.3842 2.00000 9 -20.9458 2.00000 10 -20.7310 2.00000 11 -20.4632 2.00000 12 -20.2902 2.00000 13 -19.9655 2.00000 14 -19.4829 2.00000 15 -17.6367 2.00000 16 -17.1635 2.00000 17 -16.7949 2.00000 18 -16.7652 2.00000 19 -16.3166 2.00000 20 -15.9853 2.00000 21 -14.2160 2.00000 22 -13.8101 2.00000 23 -13.4292 2.00000 24 -13.1439 2.00000 25 -12.9634 2.00000 26 -12.7380 2.00000 27 -12.7234 2.00000 28 -12.6726 2.00000 29 -12.1396 2.00000 30 -12.1117 2.00000 31 -11.9035 2.00000 32 -11.7327 2.00000 33 -11.7177 2.00000 34 -11.4608 2.00000 35 -11.3682 2.00000 36 -11.2757 2.00000 37 -11.0075 2.00000 38 -10.5955 2.00000 39 -10.4247 2.00000 40 -10.3540 2.00000 41 -10.2028 2.00000 42 -10.0811 2.00000 43 -9.9728 2.00000 44 -9.8210 2.00000 45 -9.8069 2.00000 46 -9.7265 2.00000 47 -9.6202 2.00000 48 -9.5653 2.00000 49 -9.5389 2.00000 50 -9.5062 2.00000 51 -9.3569 2.00000 52 -9.2228 2.00000 53 -9.1755 2.00000 54 -9.0929 2.00000 55 -8.9756 2.00000 56 -8.9319 2.00000 57 -8.8912 2.00000 58 -8.8815 2.00000 59 -8.7569 2.00000 60 -8.5910 2.00000 61 -8.4736 2.00000 62 -8.4525 2.00000 63 -8.4220 2.00000 64 -8.3459 2.00000 65 -8.2748 2.00000 66 -8.1899 2.00000 67 -7.9778 2.00000 68 -7.9345 2.00000 69 -7.8077 2.00000 70 -7.7660 2.00000 71 -7.6044 2.00000 72 -7.5911 2.00000 73 -7.5035 2.00000 74 -7.3858 2.00000 75 -7.3184 2.00000 76 -7.2684 2.00000 77 -7.2281 2.00000 78 -7.1184 2.00000 79 -7.0974 2.00000 80 -6.9165 2.00000 81 -6.6956 2.00000 82 -6.5331 2.00000 83 -6.5020 2.00000 84 -6.4750 2.00000 85 -6.4005 2.00000 86 -6.2726 2.00000 87 -6.0401 2.00000 88 -5.8971 2.00000 89 -5.7143 2.00041 90 -5.7117 2.00044 91 -5.3586 2.06280 92 -5.2881 1.93636 93 -1.1055 -0.00000 94 -0.6803 -0.00000 95 -0.4516 -0.00000 96 -0.4285 -0.00000 97 -0.2994 -0.00000 98 -0.2232 -0.00000 99 -0.0987 -0.00000 100 0.0571 -0.00000 101 0.0794 -0.00000 102 0.0992 -0.00000 103 0.1391 -0.00000 104 0.2765 0.00000 105 0.3012 0.00000 106 0.3565 0.00000 107 0.3895 0.00000 108 0.4612 0.00000 109 0.5117 0.00000 110 0.5163 0.00000 111 0.5463 0.00000 112 0.6161 0.00000 113 0.6280 0.00000 114 0.6784 0.00000 115 0.7070 0.00000 116 0.7296 0.00000 117 0.7643 0.00000 118 0.8063 0.00000 119 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-0.027 -0.017 -3.075 1.328 -0.042 0.140 0.082 -0.004 0.015 0.009 0.058 -0.042 1.592 -0.002 0.001 0.139 0.005 -0.003 -0.173 0.140 -0.002 1.598 -0.007 0.005 0.129 0.003 -0.110 0.082 0.001 -0.007 1.597 -0.003 0.003 0.125 0.008 -0.004 0.139 0.005 -0.003 0.012 0.001 -0.000 -0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.000 -0.017 0.009 -0.003 0.003 0.125 -0.000 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 4794.10048 5329.40031 5649.24847 1914.98815 944.77524 -2167.91119 Hartree 6553.53126 7397.83615 8163.81031 1647.65067 772.66562 -1987.81175 E(xc) -723.04611 -723.79414 -724.99291 0.69629 0.41536 -0.19423 Local -13281.60585-14704.26589-15849.64331 -3536.63516 -1690.23390 4160.46615 n-local -65.08812 -62.95514 -66.55595 0.57035 0.47618 0.59675 augment 8.16015 9.79845 13.55672 -1.37371 -1.08402 -0.16657 Kinetic 2690.01194 2729.79615 2790.24340 -25.56241 -26.87345 -4.84645 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.1734968 -11.4213721 -11.5705324 0.3341608 0.1410329 0.1327166 in kB -1.9891026 -2.0332293 -2.0597827 0.0594872 0.0251066 0.0236262 external PRESSURE = -2.0273715 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 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0.568E-12 0.142E-12 0.105E+03 0.593E+02 -.599E+01 0.266E-02 -.247E-03 -.152E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.85610 11.12397 6.19914 0.054720 0.011257 -0.036451 10.72414 8.88907 8.37940 -0.002380 -0.018295 -0.005309 13.63701 9.72960 5.91427 0.004121 -0.029931 0.003086 18.87063 12.72775 5.24551 0.007717 -0.014944 -0.006246 17.90203 10.83987 7.53108 -0.003700 0.000112 -0.003865 19.24163 14.83707 7.55183 0.000965 -0.000803 -0.003181 10.15687 10.59421 7.85788 0.016538 0.012326 0.026815 12.70645 11.33705 6.13408 -0.073484 0.015582 0.019518 6.99585 10.65392 8.37291 0.058858 -0.166600 -0.003615 5.73546 8.92211 10.49744 -0.033335 0.047463 -0.061309 6.42405 7.73403 7.75791 -0.023669 0.069455 -0.003691 17.57794 11.48024 5.80769 0.004173 -0.018281 -0.023224 18.69913 14.49694 5.79356 0.010698 0.030169 -0.000399 17.40453 8.97905 3.70835 -0.025571 0.072143 -0.059936 16.47218 6.29107 4.70288 0.021756 0.021740 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18.84364 12.74291 4.14074 0.003956 0.002375 0.001836 16.16621 13.19620 5.65856 0.006087 -0.001425 0.001165 18.86469 10.30744 7.57519 -0.003921 0.000997 0.006656 17.11722 10.13066 7.83474 -0.012251 0.004223 -0.000510 17.92832 11.65111 8.27417 -0.006583 0.005771 0.001331 19.08407 15.89265 7.82463 0.000202 -0.003020 0.000165 20.30913 14.60845 7.69246 0.002652 -0.001354 0.005109 18.67155 14.22599 8.26759 -0.002318 -0.001562 0.000055 16.73534 15.70968 5.57755 -0.000235 -0.003337 0.000662 20.06752 16.19854 5.12052 0.003512 0.006240 -0.000934 15.97578 8.93939 3.27515 0.001313 -0.012232 0.001745 18.28153 9.30165 2.54519 -0.008004 -0.009862 0.015789 17.07036 5.27623 5.62153 -0.004337 0.002203 -0.014707 15.36809 7.04959 5.35256 0.001225 -0.004080 -0.009893 19.69617 7.03427 6.19378 -0.007205 0.002744 -0.016286 19.53334 5.48340 4.30880 -0.003419 0.012246 -0.001761 21.04878 8.65104 4.41773 0.007218 -0.000660 0.002293 20.73700 7.89502 2.95237 0.000958 0.001493 0.005280 15.08795 5.89266 2.78694 -0.040769 0.012455 -0.033252 16.27748 4.72026 2.89075 0.024685 -0.046148 -0.036149 ----------------------------------------------------------------------------------- total drift: 0.041288 0.025339 -0.025946 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.7184300012 eV energy without entropy= -383.7439699783 energy(sigma->0) = -383.72694333 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.193 3 0.672 1.506 0.017 2.196 4 0.671 1.494 0.013 2.178 5 0.672 1.505 0.017 2.194 6 0.671 1.505 0.017 2.193 7 0.667 0.959 0.334 1.960 8 0.673 0.960 0.315 1.949 9 0.673 0.963 0.273 1.909 10 0.679 0.981 0.236 1.895 11 0.679 0.980 0.237 1.896 12 0.664 0.956 0.333 1.953 13 0.672 0.959 0.317 1.948 14 0.672 0.966 0.279 1.916 15 0.678 0.982 0.236 1.897 16 0.679 0.980 0.239 1.897 17 1.245 2.946 0.011 4.201 18 1.233 2.979 0.004 4.217 19 1.244 2.944 0.010 4.198 20 1.247 2.940 0.011 4.198 21 1.244 2.946 0.010 4.200 22 1.230 2.990 0.004 4.223 23 1.240 2.956 0.010 4.206 24 1.245 2.945 0.010 4.200 25 0.975 2.188 0.006 3.169 26 0.961 2.241 0.014 3.216 27 0.964 2.232 0.014 3.209 28 0.974 2.197 0.006 3.177 29 0.960 2.243 0.014 3.216 30 0.964 2.238 0.014 3.215 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 0.006 0.000 0.156 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 0.162 0.002 0.000 0.164 40 0.154 0.006 0.000 0.160 41 0.152 0.006 0.000 0.159 42 0.152 0.001 0.000 0.152 43 0.153 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.152 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.152 0.001 0.000 0.153 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.146 0.006 0.000 0.152 55 0.161 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.153 64 0.152 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.08 55.79 3.04 91.90 total amount of memory used by VASP MPI-rank0 1508459. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7981. 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): 295.985 User time (sec): 290.698 System time (sec): 5.286 Elapsed time (sec): 296.203 Maximum memory used (kb): 2893804. Average memory used (kb): N/A Minor page faults: 235219 Major page faults: 0 Voluntary context switches: 4583