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 2024.09.28 23:39:18 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 1.87 7 1.88 2 0.358 0.444 0.559- 36 1.10 35 1.10 34 1.10 7 1.87 3 0.455 0.487 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 1.10 13 1.86 12 1.88 5 0.597 0.542 0.502- 56 1.10 57 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 1.87 3 1.87 9 0.233 0.532 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 1.75 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 1.63 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 0.313- 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 0.437 0.619 0.326- 41 0.98 8 1.66 21 0.536 0.610 0.382- 54 0.98 12 1.67 22 0.587 0.509 0.320- 12 1.63 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 0.213 0.454 0.592- 9 1.75 10 1.75 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 0.227- 72 1.02 71 1.02 15 1.72 31 0.352 0.521 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 0.463 0.331- 3 1.10 39 0.449 0.451 0.449- 3 1.10 40 0.467 0.617 0.514- 19 0.97 41 0.469 0.621 0.314- 20 0.98 42 0.231 0.577 0.639- 9 1.49 43 0.204 0.560 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 0.176 0.342 0.544- 11 1.49 48 0.235 0.422 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 0.686- 27 1.02 52 0.662 0.618 0.369- 4 1.10 53 0.628 0.637 0.276- 4 1.10 54 0.538 0.659 0.377- 21 0.98 55 0.629 0.515 0.505- 5 1.10 56 0.571 0.506 0.522- 5 1.10 57 0.598 0.582 0.552- 5 1.10 58 0.636 0.795 0.522- 6 1.10 59 0.677 0.731 0.513- 6 1.10 60 0.622 0.711 0.551- 6 1.10 61 0.558 0.786 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 0.353 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) 0.361862980 0.556253110 0.413263760 0.357531610 0.444397390 0.558655630 0.454782170 0.486810650 0.394191440 0.628940680 0.636426270 0.349710940 0.596888710 0.541966300 0.502004950 0.641443100 0.741959640 0.503415740 0.338622360 0.529610840 0.523949540 0.423600930 0.567036790 0.408827580 0.233209720 0.532369800 0.558228040 0.191060580 0.445932010 0.699874410 0.214076190 0.386527890 0.517340600 0.585926790 0.573842090 0.387132250 0.623309710 0.724922240 0.386216180 0.580214050 0.448980630 0.247118390 0.549088630 0.314592440 0.313445130 0.647252330 0.345612990 0.315354740 0.351731350 0.586346800 0.599972470 0.283583900 0.527750690 0.517016120 0.436460000 0.602090950 0.507774590 0.436520060 0.618507950 0.325711400 0.535577490 0.609698800 0.381701010 0.586616800 0.509462060 0.320049230 0.568431520 0.739733490 0.374668280 0.651145640 0.774206280 0.316396680 0.213496620 0.454239120 0.592405590 0.207997100 0.407949500 0.407019790 0.140611120 0.485022460 0.719918640 0.592724170 0.370982320 0.290105960 0.688376780 0.391731010 0.264231290 0.525093200 0.271462290 0.226752680 0.351870000 0.520506260 0.360961220 0.346254490 0.604593090 0.396263550 0.381602510 0.604770490 0.590347650 0.348812570 0.405805650 0.509316200 0.341820030 0.430589780 0.622368710 0.393861800 0.443177780 0.568624100 0.490803280 0.496464340 0.391037380 0.445176300 0.462568540 0.331192590 0.448631720 0.451273170 0.448688360 0.467211460 0.616630340 0.513931200 0.468510880 0.621139090 0.314437780 0.231463340 0.576551030 0.638505210 0.204324950 0.560484720 0.486594530 0.184332360 0.372878770 0.714124280 0.222589670 0.475159480 0.765869020 0.257367890 0.350053590 0.523174510 0.176484770 0.341867730 0.543923680 0.235002640 0.422401810 0.370825800 0.179959670 0.431141650 0.384695530 0.139839950 0.534606270 0.735023120 0.112565230 0.471254370 0.686429230 0.662338690 0.618087750 0.368505290 0.628200770 0.637217920 0.276073820 0.537876060 0.658644880 0.376806280 0.629013730 0.515393210 0.504700850 0.570802350 0.506409190 0.522351480 0.597818850 0.582476090 0.551632170 0.636186550 0.794742910 0.521606320 0.677037300 0.730568500 0.512804520 0.622467730 0.711411260 0.551188960 0.558011650 0.785605590 0.371817280 0.668979220 0.809981460 0.341495400 0.532572120 0.447138250 0.218385820 0.609428160 0.465115660 0.169607730 0.569063470 0.263952040 0.374805490 0.512350470 0.352633680 0.356865080 0.656561280 0.351672400 0.412855370 0.651053190 0.274183850 0.287277780 0.701545600 0.432599650 0.294535590 0.691305250 0.394775020 0.196883170 0.503040940 0.294848310 0.185746690 0.542607120 0.236135860 0.192819800 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) 0.36186298 0.55625311 0.41326376 0.35753161 0.44439739 0.55865563 0.45478217 0.48681065 0.39419144 0.62894068 0.63642627 0.34971094 0.59688871 0.54196630 0.50200495 0.64144310 0.74195964 0.50341574 0.33862236 0.52961084 0.52394954 0.42360093 0.56703679 0.40882758 0.23320972 0.53236980 0.55822804 0.19106058 0.44593201 0.69987441 0.21407619 0.38652789 0.51734060 0.58592679 0.57384209 0.38713225 0.62330971 0.72492224 0.38621618 0.58021405 0.44898063 0.24711839 0.54908863 0.31459244 0.31344513 0.64725233 0.34561299 0.31535474 0.35173135 0.58634680 0.59997247 0.28358390 0.52775069 0.51701612 0.43646000 0.60209095 0.50777459 0.43652006 0.61850795 0.32571140 0.53557749 0.60969880 0.38170101 0.58661680 0.50946206 0.32004923 0.56843152 0.73973349 0.37466828 0.65114564 0.77420628 0.31639668 0.21349662 0.45423912 0.59240559 0.20799710 0.40794950 0.40701979 0.14061112 0.48502246 0.71991864 0.59272417 0.37098232 0.29010596 0.68837678 0.39173101 0.26423129 0.52509320 0.27146229 0.22675268 0.35187000 0.52050626 0.36096122 0.34625449 0.60459309 0.39626355 0.38160251 0.60477049 0.59034765 0.34881257 0.40580565 0.50931620 0.34182003 0.43058978 0.62236871 0.39386180 0.44317778 0.56862410 0.49080328 0.49646434 0.39103738 0.44517630 0.46256854 0.33119259 0.44863172 0.45127317 0.44868836 0.46721146 0.61663034 0.51393120 0.46851088 0.62113909 0.31443778 0.23146334 0.57655103 0.63850521 0.20432495 0.56048472 0.48659453 0.18433236 0.37287877 0.71412428 0.22258967 0.47515948 0.76586902 0.25736789 0.35005359 0.52317451 0.17648477 0.34186773 0.54392368 0.23500264 0.42240181 0.37082580 0.17995967 0.43114165 0.38469553 0.13983995 0.53460627 0.73502312 0.11256523 0.47125437 0.68642923 0.66233869 0.61808775 0.36850529 0.62820077 0.63721792 0.27607382 0.53787606 0.65864488 0.37680628 0.62901373 0.51539321 0.50470085 0.57080235 0.50640919 0.52235148 0.59781885 0.58247609 0.55163217 0.63618655 0.79474291 0.52160632 0.67703730 0.73056850 0.51280452 0.62246773 0.71141126 0.55118896 0.55801165 0.78560559 0.37181728 0.66897922 0.80998146 0.34149540 0.53257212 0.44713825 0.21838582 0.60942816 0.46511566 0.16960773 0.56906347 0.26395204 0.37480549 0.51235047 0.35263368 0.35686508 0.65656128 0.35167240 0.41285537 0.65105319 0.27418385 0.28727778 0.70154560 0.43259965 0.29453559 0.69130525 0.39477502 0.19688317 0.50304094 0.29484831 0.18574669 0.54260712 0.23613586 0.19281980 position of ions in cartesian coordinates (Angst): 10.85588940 11.12506220 6.19895640 10.72594830 8.88794780 8.37983445 13.64346510 9.73621300 5.91287160 18.86822040 12.72852540 5.24566410 17.90666130 10.83932600 7.53007425 19.24329300 14.83919280 7.55123610 10.15867080 10.59221680 7.85924310 12.70802790 11.34073580 6.13241370 6.99629160 10.64739600 8.37342060 5.73181740 8.91864020 10.49811615 6.42228570 7.73055780 7.76010900 17.57780370 11.47684180 5.80698375 18.69929130 14.49844480 5.79324270 17.40642150 8.97961260 3.70677585 16.47265890 6.29184880 4.70167695 19.41756990 6.91225980 4.73032110 10.55194050 11.72693600 8.99958705 8.50751700 10.55501380 7.75524180 13.09380000 12.04181900 7.61661885 13.09560180 12.37015900 4.88567100 16.06732470 12.19397600 5.72551515 17.59850400 10.18924120 4.80073845 17.05294560 14.79466980 5.62002420 19.53436920 15.48412560 4.74595020 6.40489860 9.08478240 8.88608385 6.23991300 8.15899000 6.10529685 4.21833360 9.70044920 10.79877960 17.78172510 7.41964640 4.35158940 20.65130340 7.83462020 3.96346935 15.75279600 5.42924580 3.40129020 10.55610000 10.41012520 5.41441830 10.38763470 12.09186180 5.94395325 11.44807530 12.09540980 8.85521475 10.46437710 8.11611300 7.63974300 10.25460090 8.61179560 9.33553065 11.81585400 8.86355560 8.52936150 14.72409840 9.92928680 5.86556070 13.35528900 9.25137080 4.96788885 13.45895160 9.02546340 6.73032540 14.01634380 12.33260680 7.70896800 14.05532640 12.42278180 4.71656670 6.94390020 11.53102060 9.57757815 6.12974850 11.20969440 7.29891795 5.52997080 7.45757540 10.71186420 6.67769010 9.50318960 11.48803530 7.72103670 7.00107180 7.84761765 5.29454310 6.83735460 8.15885520 7.05007920 8.44803620 5.56238700 5.39879010 8.62283300 5.77043295 4.19519850 10.69212540 11.02534680 3.37695690 9.42508740 10.29643845 19.87016070 12.36175500 5.52757935 18.84602310 12.74435840 4.14110730 16.13628180 13.17289760 5.65209420 18.87041190 10.30786420 7.57051275 17.12407050 10.12818380 7.83527220 17.93456550 11.64952180 8.27448255 19.08559650 15.89485820 7.82409480 20.31111900 14.61137000 7.69206780 18.67403190 14.22822520 8.26783440 16.74034950 15.71211180 5.57725920 20.06937660 16.19962920 5.12243100 15.97716360 8.94276500 3.27578730 18.28284480 9.30231320 2.54411595 17.07190410 5.27904080 5.62208235 15.37051410 7.05267360 5.35297620 19.69683840 7.03344800 6.19283055 19.53159570 5.48367700 4.30916670 21.04636800 8.65199300 4.41803385 20.73915750 7.89550040 2.95324755 15.09122820 5.89696620 2.78620035 16.27821360 4.72271720 2.89229700 -------------------------------------------------------------------------------------------------------- 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 1508463. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7985. 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 2391 Maximum index for augmentation-charges 4247 (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) : 0.1510349E+04 (-0.4352698E+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 = 15768.66587693 -Hartree energ DENC = -21286.61976482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.91836209 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02327296 eigenvalues EBANDS = -1041.48871759 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1510.34898175 eV energy without entropy = 1510.32570879 energy(sigma->0) = 1510.34122410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1255996E+04 (-0.1178367E+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 = 15768.66587693 -Hartree energ DENC = -21286.61976482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.91836209 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02789833 eigenvalues EBANDS = -2297.48895374 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 254.35337097 eV energy without entropy = 254.32547264 energy(sigma->0) = 254.34407153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.6117180E+03 (-0.6075995E+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 = 15768.66587693 -Hartree energ DENC = -21286.61976482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.91836209 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02652489 eigenvalues EBANDS = -2909.20556454 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.36461326 eV energy without entropy = -357.39113815 energy(sigma->0) = -357.37345489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7592024E+02 (-0.7559327E+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 = 15768.66587693 -Hartree energ DENC = -21286.61976482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.91836209 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03399015 eigenvalues EBANDS = -2985.13326500 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.28484845 eV energy without entropy = -433.31883861 energy(sigma->0) = -433.29617851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1750445E+01 (-0.1747643E+01) number of electron 183.9999954 magnetization augmentation part 8.2904507 magnetization Broyden mixing: rms(total) = 0.42615E+01 rms(broyden)= 0.42589E+01 rms(prec ) = 0.44211E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15768.66587693 -Hartree energ DENC = -21286.61976482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.91836209 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03420470 eigenvalues EBANDS = -2986.88392470 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.03529362 eV energy without entropy = -435.06949831 energy(sigma->0) = -435.04669518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4585285E+02 (-0.1493930E+02) number of electron 183.9999959 magnetization augmentation part 6.4042192 magnetization Broyden mixing: rms(total) = 0.20803E+01 rms(broyden)= 0.20795E+01 rms(prec ) = 0.21179E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1514 1.1514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15768.66587693 -Hartree energ DENC = -21712.36652659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.22022800 PAW double counting = 10127.03477299 -9981.54286694 entropy T*S EENTRO = 0.04431798 eigenvalues EBANDS = -2535.47995235 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.18244439 eV energy without entropy = -389.22676237 energy(sigma->0) = -389.19721705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3431875E+01 (-0.1269774E+01) number of electron 183.9999959 magnetization augmentation part 6.1085537 magnetization Broyden mixing: rms(total) = 0.10407E+01 rms(broyden)= 0.10405E+01 rms(prec ) = 0.10662E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2872 1.2872 1.2872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15768.66587693 -Hartree energ DENC = -21852.66358210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.41790872 PAW double counting = 15041.47605174 -14896.71583145 entropy T*S EENTRO = 0.05259484 eigenvalues EBANDS = -2399.22529347 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.75056918 eV energy without entropy = -385.80316403 energy(sigma->0) = -385.76810080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1406887E+01 (-0.3357245E+00) number of electron 183.9999959 magnetization augmentation part 6.2052187 magnetization Broyden mixing: rms(total) = 0.43363E+00 rms(broyden)= 0.43357E+00 rms(prec ) = 0.45232E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4597 2.2459 1.0665 1.0665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15768.66587693 -Hartree energ DENC = -21922.44819058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.34041197 PAW double counting = 17235.97840980 -17091.43441062 entropy T*S EENTRO = 0.01921304 eigenvalues EBANDS = -2331.70669848 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.34368234 eV energy without entropy = -384.36289537 energy(sigma->0) = -384.35008668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5749671E+00 (-0.6936921E-01) number of electron 183.9999959 magnetization augmentation part 6.1785400 magnetization Broyden mixing: rms(total) = 0.99032E-01 rms(broyden)= 0.98947E-01 rms(prec ) = 0.11896E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3723 2.2890 1.0086 1.0086 1.1829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15768.66587693 -Hartree energ DENC = -22002.76608898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.46368674 PAW double counting = 18902.42268215 -18758.18002098 entropy T*S EENTRO = 0.02698579 eigenvalues EBANDS = -2254.64354248 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.76871523 eV energy without entropy = -383.79570103 energy(sigma->0) = -383.77771050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.5668012E-01 (-0.1970730E-01) number of electron 183.9999959 magnetization augmentation part 6.1655329 magnetization Broyden mixing: rms(total) = 0.89047E-01 rms(broyden)= 0.88857E-01 rms(prec ) = 0.10475E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2109 2.2872 1.2384 0.9536 0.9536 0.6215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15768.66587693 -Hartree energ DENC = -22025.33656861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.11366990 PAW double counting = 19009.39631528 -18865.12174055 entropy T*S EENTRO = 0.02703318 eigenvalues EBANDS = -2232.69832684 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71203512 eV energy without entropy = -383.73906830 energy(sigma->0) = -383.72104618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.1664324E-01 (-0.1313777E-01) number of electron 183.9999959 magnetization augmentation part 6.1631248 magnetization Broyden mixing: rms(total) = 0.61577E-01 rms(broyden)= 0.61391E-01 rms(prec ) = 0.77461E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2448 2.1317 1.7779 1.1195 1.1195 0.8883 0.4322 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15768.66587693 -Hartree energ DENC = -22032.40631994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.24533983 PAW double counting = 19012.22267739 -18867.92004504 entropy T*S EENTRO = 0.02682732 eigenvalues EBANDS = -2225.77145396 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69539187 eV energy without entropy = -383.72221920 energy(sigma->0) = -383.70433431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2670458E-01 (-0.2001318E-02) number of electron 183.9999959 magnetization augmentation part 6.1655755 magnetization Broyden mixing: rms(total) = 0.36763E-01 rms(broyden)= 0.36750E-01 rms(prec ) = 0.51403E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3560 2.5639 2.5639 1.0774 1.0774 0.8592 0.8592 0.4909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15768.66587693 -Hartree energ DENC = -22051.13344789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.54814038 PAW double counting = 18984.90726760 -18840.53028695 entropy T*S EENTRO = 0.02623570 eigenvalues EBANDS = -2207.39417866 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66868729 eV energy without entropy = -383.69492299 energy(sigma->0) = -383.67743253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.1617904E-01 (-0.2905518E-02) number of electron 183.9999959 magnetization augmentation part 6.1618145 magnetization Broyden mixing: rms(total) = 0.22980E-01 rms(broyden)= 0.22882E-01 rms(prec ) = 0.32725E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3529 2.6640 2.6640 1.0955 1.0955 1.0267 1.0267 0.7329 0.5177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15768.66587693 -Hartree energ DENC = -22073.58296727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.94580470 PAW double counting = 18972.09329177 -18827.66845063 entropy T*S EENTRO = 0.02500193 eigenvalues EBANDS = -2185.37277128 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65250825 eV energy without entropy = -383.67751018 energy(sigma->0) = -383.66084223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7490076E-02 (-0.2180580E-02) number of electron 183.9999959 magnetization augmentation part 6.1566511 magnetization Broyden mixing: rms(total) = 0.18085E-01 rms(broyden)= 0.18039E-01 rms(prec ) = 0.24544E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3737 3.2529 2.5074 1.2090 1.2090 0.9975 0.9975 0.9200 0.7472 0.5232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15768.66587693 -Hartree energ DENC = -22085.82422231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09940939 PAW double counting = 18950.41703036 -18805.98976661 entropy T*S EENTRO = 0.02637097 eigenvalues EBANDS = -2173.29640265 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65999833 eV energy without entropy = -383.68636930 energy(sigma->0) = -383.66878865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.5960984E-02 (-0.4687883E-03) number of electron 183.9999959 magnetization augmentation part 6.1575651 magnetization Broyden mixing: rms(total) = 0.11874E-01 rms(broyden)= 0.11864E-01 rms(prec ) = 0.16812E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4378 3.5533 2.4175 1.9628 1.0053 1.0053 1.1435 1.1435 0.9418 0.6762 0.5289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15768.66587693 -Hartree energ DENC = -22093.58834726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16878535 PAW double counting = 18935.91310358 -18791.47190599 entropy T*S EENTRO = 0.02565750 eigenvalues EBANDS = -2165.62083501 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66595931 eV energy without entropy = -383.69161681 energy(sigma->0) = -383.67451181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1285271E-01 (-0.3001190E-03) number of electron 183.9999959 magnetization augmentation part 6.1573183 magnetization Broyden mixing: rms(total) = 0.61469E-02 rms(broyden)= 0.61427E-02 rms(prec ) = 0.95443E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5636 4.8360 2.4826 2.4826 1.0221 1.0221 1.0881 1.0881 1.0641 0.8782 0.7089 0.5266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15768.66587693 -Hartree energ DENC = -22101.76929248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23228936 PAW double counting = 18931.60255463 -18787.16099988 entropy T*S EENTRO = 0.02541660 eigenvalues EBANDS = -2157.51636277 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67881202 eV energy without entropy = -383.70422862 energy(sigma->0) = -383.68728422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.9575032E-02 (-0.2139900E-03) number of electron 183.9999959 magnetization augmentation part 6.1577395 magnetization Broyden mixing: rms(total) = 0.46061E-02 rms(broyden)= 0.46037E-02 rms(prec ) = 0.62125E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6492 5.8058 2.7059 2.4254 1.3222 1.0659 1.0659 1.0958 1.0958 0.9925 0.9925 0.6950 0.5272 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15768.66587693 -Hartree energ DENC = -22107.41689571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25038792 PAW double counting = 18922.49463948 -18778.04712996 entropy T*S EENTRO = 0.02529543 eigenvalues EBANDS = -2151.90226675 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68838705 eV energy without entropy = -383.71368248 energy(sigma->0) = -383.69681886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.8624920E-02 (-0.1065427E-03) number of electron 183.9999959 magnetization augmentation part 6.1576397 magnetization Broyden mixing: rms(total) = 0.33848E-02 rms(broyden)= 0.33819E-02 rms(prec ) = 0.43056E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6504 6.0978 2.9114 2.4102 1.3480 1.3480 1.0456 1.0456 1.1595 1.0015 1.0015 0.8609 0.6973 0.5272 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15768.66587693 -Hartree energ DENC = -22109.50881553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24505156 PAW double counting = 18925.11028946 -18780.66066273 entropy T*S EENTRO = 0.02536251 eigenvalues EBANDS = -2149.81581977 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69701197 eV energy without entropy = -383.72237449 energy(sigma->0) = -383.70546614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.5112808E-02 (-0.2695996E-04) number of electron 183.9999959 magnetization augmentation part 6.1571980 magnetization Broyden mixing: rms(total) = 0.20674E-02 rms(broyden)= 0.20659E-02 rms(prec ) = 0.27998E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7188 6.8084 3.1343 2.2997 2.0847 1.1036 1.1036 1.2545 1.2545 1.0054 1.0054 0.5273 0.6932 0.8944 0.8944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15768.66587693 -Hartree energ DENC = -22110.06905074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23849926 PAW double counting = 18930.25917462 -18785.80988114 entropy T*S EENTRO = 0.02528860 eigenvalues EBANDS = -2149.25373790 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70212478 eV energy without entropy = -383.72741338 energy(sigma->0) = -383.71055431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.4322926E-02 (-0.2615247E-04) number of electron 183.9999959 magnetization augmentation part 6.1573588 magnetization Broyden mixing: rms(total) = 0.12279E-02 rms(broyden)= 0.12271E-02 rms(prec ) = 0.17066E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8028 7.5156 3.8582 2.4378 2.4378 1.0610 1.0610 1.2375 1.1708 1.1708 1.0423 1.0423 0.8928 0.8928 0.5272 0.6937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15768.66587693 -Hartree energ DENC = -22110.54518346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22981698 PAW double counting = 18933.19916905 -18788.74818379 entropy T*S EENTRO = 0.02526487 eigenvalues EBANDS = -2148.77491388 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70644771 eV energy without entropy = -383.73171258 energy(sigma->0) = -383.71486933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.2717585E-02 (-0.1640321E-04) number of electron 183.9999959 magnetization augmentation part 6.1572878 magnetization Broyden mixing: rms(total) = 0.84968E-03 rms(broyden)= 0.84950E-03 rms(prec ) = 0.10839E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8163 7.7579 4.1136 2.5027 2.5027 1.0904 1.0904 1.3224 1.2691 1.2691 0.5272 1.0135 1.0135 0.6937 0.9906 0.9906 0.9140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15768.66587693 -Hartree energ DENC = -22110.72718494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22454576 PAW double counting = 18935.29758339 -18790.84646031 entropy T*S EENTRO = 0.02525136 eigenvalues EBANDS = -2148.59048308 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70916529 eV energy without entropy = -383.73441665 energy(sigma->0) = -383.71758241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.9347347E-03 (-0.5216140E-05) number of electron 183.9999959 magnetization augmentation part 6.1571678 magnetization Broyden mixing: rms(total) = 0.64794E-03 rms(broyden)= 0.64743E-03 rms(prec ) = 0.79448E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8305 7.9474 4.5329 2.5768 2.5768 1.4625 1.4625 1.0580 1.0580 1.2516 1.0853 1.0853 0.5272 1.0092 1.0092 0.6937 0.8909 0.8909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15768.66587693 -Hartree energ DENC = -22110.76549692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22351984 PAW double counting = 18933.68290924 -18789.23190105 entropy T*S EENTRO = 0.02525196 eigenvalues EBANDS = -2148.55196562 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71010003 eV energy without entropy = -383.73535198 energy(sigma->0) = -383.71851735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.5217394E-03 (-0.1570307E-05) number of electron 183.9999959 magnetization augmentation part 6.1571592 magnetization Broyden mixing: rms(total) = 0.36482E-03 rms(broyden)= 0.36457E-03 rms(prec ) = 0.47434E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8863 8.2957 5.0406 2.8729 2.5177 2.1823 1.0929 1.0929 0.5272 1.2361 1.2361 1.1473 1.1473 1.0131 1.0131 0.6938 1.0196 0.9121 0.9121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15768.66587693 -Hartree energ DENC = -22110.76564658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22271544 PAW double counting = 18933.07819920 -18788.62732121 entropy T*S EENTRO = 0.02525569 eigenvalues EBANDS = -2148.55140684 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71062177 eV energy without entropy = -383.73587746 energy(sigma->0) = -383.71904033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.3108969E-03 (-0.1766592E-05) number of electron 183.9999959 magnetization augmentation part 6.1571945 magnetization Broyden mixing: rms(total) = 0.37171E-03 rms(broyden)= 0.37137E-03 rms(prec ) = 0.41964E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8638 8.4058 5.3434 2.9805 2.5026 2.2203 1.0401 1.0401 1.3143 1.3143 1.0425 1.0425 1.2182 0.5272 1.0285 1.0285 0.6938 0.9221 0.8733 0.8733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15768.66587693 -Hartree energ DENC = -22110.79524113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22308519 PAW double counting = 18932.55357780 -18788.10276372 entropy T*S EENTRO = 0.02524171 eigenvalues EBANDS = -2148.52241503 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71093266 eV energy without entropy = -383.73617437 energy(sigma->0) = -383.71934656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.8231030E-04 (-0.3160036E-06) number of electron 183.9999959 magnetization augmentation part 6.1571949 magnetization Broyden mixing: rms(total) = 0.23912E-03 rms(broyden)= 0.23906E-03 rms(prec ) = 0.27950E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8816 8.4771 5.5499 3.1213 2.3573 2.3573 1.5567 1.5567 1.1089 1.1089 1.1274 1.1274 0.5272 0.6938 1.0096 1.0096 1.0358 1.0358 1.0846 0.8934 0.8934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15768.66587693 -Hartree energ DENC = -22110.78928907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22295025 PAW double counting = 18932.57066907 -18788.11987046 entropy T*S EENTRO = 0.02523832 eigenvalues EBANDS = -2148.52829561 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71101497 eV energy without entropy = -383.73625329 energy(sigma->0) = -383.71942774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.8335920E-04 (-0.5907109E-06) number of electron 183.9999959 magnetization augmentation part 6.1571633 magnetization Broyden mixing: rms(total) = 0.27554E-03 rms(broyden)= 0.27528E-03 rms(prec ) = 0.29629E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8614 8.5657 5.7153 3.2191 2.4753 2.3109 1.8560 1.0704 1.0704 1.1127 1.1127 0.5272 1.1154 1.1154 1.1898 1.1898 1.0148 1.0148 0.6938 0.9038 0.9038 0.9129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15768.66587693 -Hartree energ DENC = -22110.78911779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22306895 PAW double counting = 18932.73245183 -18788.28164756 entropy T*S EENTRO = 0.02523892 eigenvalues EBANDS = -2148.52867520 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71109833 eV energy without entropy = -383.73633725 energy(sigma->0) = -383.71951130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.2379596E-04 (-0.1347626E-06) number of electron 183.9999959 magnetization augmentation part 6.1571679 magnetization Broyden mixing: rms(total) = 0.18503E-03 rms(broyden)= 0.18502E-03 rms(prec ) = 0.20223E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9076 8.7135 6.0585 3.7263 2.5563 2.5563 2.1021 1.1983 1.1983 1.1430 1.1430 1.1848 1.1848 1.2793 0.5272 1.0250 1.0250 0.6937 1.0584 0.9426 0.9426 0.8541 0.8541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15768.66587693 -Hartree energ DENC = -22110.78827907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22291996 PAW double counting = 18932.66306299 -18788.21221398 entropy T*S EENTRO = 0.02523777 eigenvalues EBANDS = -2148.52943233 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71112213 eV energy without entropy = -383.73635990 energy(sigma->0) = -383.71953472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 211 total energy-change (2. order) :-0.3716862E-04 (-0.3296329E-06) number of electron 183.9999959 magnetization augmentation part 6.1572046 magnetization Broyden mixing: rms(total) = 0.17974E-03 rms(broyden)= 0.17949E-03 rms(prec ) = 0.18902E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8691 8.8149 6.2250 3.8875 2.5696 2.5696 2.0886 1.0691 1.0691 1.0952 1.0952 0.5272 1.1483 1.1483 1.2114 1.2114 1.0076 1.0076 0.9419 0.9419 0.6938 0.9178 0.9178 0.8315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15768.66587693 -Hartree energ DENC = -22110.78764521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22287764 PAW double counting = 18932.72450183 -18788.27358214 entropy T*S EENTRO = 0.02523548 eigenvalues EBANDS = -2148.53012943 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71115930 eV energy without entropy = -383.73639478 energy(sigma->0) = -383.71957112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.4258070E-05 (-0.6096806E-07) number of electron 183.9999959 magnetization augmentation part 6.1572046 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15768.66587693 -Hartree energ DENC = -22110.78702266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22291943 PAW double counting = 18932.76068669 -18788.30979723 entropy T*S EENTRO = 0.02523620 eigenvalues EBANDS = -2148.53076852 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71116355 eV energy without entropy = -383.73639975 energy(sigma->0) = -383.71957562 -------------------------------------------------------------------------------------------------------- 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 -57.2335 2 -57.2421 3 -57.3735 4 -58.0314 5 -57.9421 6 -58.3352 7 -92.8784 8 -92.9600 9 -93.0115 10 -92.7900 11 -92.7615 12 -93.6674 13 -93.9146 14 -93.5161 15 -93.1790 16 -93.2685 17 -79.1996 18 -79.6187 19 -79.9068 20 -79.5246 21 -80.1434 22 -80.2320 23 -80.8605 24 -80.5942 25 -71.8978 26 -72.1266 27 -72.2751 28 -72.3352 29 -72.7729 30 -72.6209 31 -41.3316 32 -41.2497 33 -43.2855 34 -41.0528 35 -41.0150 36 -41.0864 37 -41.2049 38 -41.1958 39 -41.1972 40 -44.2294 41 -43.7494 42 -39.7926 43 -39.7013 44 -39.8352 45 -39.8208 46 -39.7422 47 -39.7815 48 -42.8544 49 -42.8748 50 -42.9773 51 -42.9922 52 -42.1264 53 -42.0530 54 -44.0596 55 -41.7359 56 -41.6919 57 -41.7755 58 -42.1478 59 -42.1179 60 -42.0977 61 -45.1624 62 -45.0095 63 -40.2593 64 -40.2267 65 -40.2307 66 -40.1876 67 -40.2007 68 -40.2007 69 -43.5024 70 -43.4695 71 -43.3107 72 -43.3290 E-fermi : -5.1292 XC(G=0): -1.0311 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.3829 2.00000 2 -24.8635 2.00000 3 -24.6531 2.00000 4 -24.4056 2.00000 5 -24.1348 2.00000 6 -23.9249 2.00000 7 -23.7903 2.00000 8 -23.3988 2.00000 9 -20.9528 2.00000 10 -20.7472 2.00000 11 -20.4521 2.00000 12 -20.2783 2.00000 13 -19.9769 2.00000 14 -19.4705 2.00000 15 -17.6330 2.00000 16 -17.1639 2.00000 17 -16.7976 2.00000 18 -16.7642 2.00000 19 -16.3187 2.00000 20 -15.9913 2.00000 21 -14.2197 2.00000 22 -13.7979 2.00000 23 -13.4225 2.00000 24 -13.1492 2.00000 25 -12.9407 2.00000 26 -12.7565 2.00000 27 -12.7202 2.00000 28 -12.6891 2.00000 29 -12.1609 2.00000 30 -12.1097 2.00000 31 -11.9058 2.00000 32 -11.7550 2.00000 33 -11.7326 2.00000 34 -11.4618 2.00000 35 -11.3641 2.00000 36 -11.2723 2.00000 37 -11.0125 2.00000 38 -10.5958 2.00000 39 -10.4214 2.00000 40 -10.3470 2.00000 41 -10.2033 2.00000 42 -10.0772 2.00000 43 -9.9848 2.00000 44 -9.8226 2.00000 45 -9.8052 2.00000 46 -9.7291 2.00000 47 -9.6184 2.00000 48 -9.5610 2.00000 49 -9.5330 2.00000 50 -9.5032 2.00000 51 -9.3514 2.00000 52 -9.2201 2.00000 53 -9.1731 2.00000 54 -9.0923 2.00000 55 -8.9743 2.00000 56 -8.9371 2.00000 57 -8.8931 2.00000 58 -8.8836 2.00000 59 -8.7592 2.00000 60 -8.5989 2.00000 61 -8.4716 2.00000 62 -8.4531 2.00000 63 -8.4172 2.00000 64 -8.3434 2.00000 65 -8.2633 2.00000 66 -8.1905 2.00000 67 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0.63197 0.54316 0.58152 augment 8.19523 9.78541 13.55888 -1.43326 -1.07367 -0.17701 Kinetic 2690.12100 2729.81056 2790.00030 -26.46905 -26.53990 -4.94369 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.6820524 -11.1652193 -11.4519707 0.2595893 0.3211857 0.1475229 in kB -2.0796355 -1.9876290 -2.0386764 0.0462120 0.0571774 0.0262620 external PRESSURE = -2.0353137 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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0.138817 19.41757 6.91226 4.73032 0.054563 -0.015598 0.011333 10.55194 11.72694 8.99959 0.022897 0.013624 0.004395 8.50752 10.55501 7.75524 0.138208 0.041067 -0.029253 13.09380 12.04182 7.61662 -0.011349 -0.013742 -0.004595 13.09560 12.37016 4.88567 -0.016419 0.024194 0.000294 16.06732 12.19398 5.72552 0.074279 -0.046663 0.003606 17.59850 10.18924 4.80074 -0.007236 -0.089262 -0.063824 17.05295 14.79467 5.62002 0.008588 -0.002258 0.003629 19.53437 15.48413 4.74595 0.001751 0.007563 -0.000298 6.40490 9.08478 8.88608 0.025752 0.028621 0.000841 6.23991 8.15899 6.10530 0.021862 -0.020542 -0.026413 4.21833 9.70045 10.79878 0.017669 -0.012416 0.024828 17.78173 7.41965 4.35159 -0.025348 -0.054429 -0.003498 20.65130 7.83462 3.96347 -0.035194 -0.007284 0.011938 15.75280 5.42925 3.40129 0.007645 -0.007680 -0.067618 10.55610 10.41013 5.41442 -0.003052 -0.006732 -0.000730 10.38763 12.09186 5.94395 0.001837 0.002896 -0.001773 11.44808 12.09541 8.85521 -0.002013 -0.003704 0.003076 10.46438 8.11611 7.63974 -0.003573 0.008706 0.003083 10.25460 8.61180 9.33553 -0.007620 0.002127 -0.004873 11.81585 8.86356 8.52936 0.004802 -0.003052 0.001726 14.72410 9.92929 5.86556 0.002608 -0.003575 0.006317 13.35529 9.25137 4.96789 -0.011185 -0.018852 -0.001834 13.45895 9.02546 6.73033 -0.021293 -0.019222 0.014854 14.01634 12.33261 7.70897 0.017671 -0.022824 0.000713 14.05533 12.42278 4.71657 -0.017346 -0.078586 0.009040 6.94390 11.53102 9.57758 0.009387 0.016402 -0.001506 6.12975 11.20969 7.29892 0.002838 0.016239 -0.010546 5.52997 7.45758 10.71186 0.008273 -0.012603 0.005922 6.67769 9.50319 11.48804 0.008755 0.002189 0.016606 7.72104 7.00107 7.84762 0.009544 -0.015871 -0.009894 5.29454 6.83735 8.15886 0.003092 0.000008 0.002454 7.05008 8.44804 5.56239 -0.021975 0.001396 0.017983 5.39879 8.62283 5.77043 0.016339 -0.000274 0.009293 4.19520 10.69213 11.02535 0.004523 -0.003667 -0.006923 3.37696 9.42509 10.29644 0.017467 0.003629 0.004786 19.87016 12.36176 5.52758 0.000421 -0.000059 -0.002606 18.84602 12.74436 4.14111 -0.004826 0.000451 -0.007450 16.13628 13.17290 5.65209 0.066219 0.115229 0.010110 18.87041 10.30786 7.57051 -0.011088 0.007198 0.006544 17.12407 10.12818 7.83527 -0.011191 0.007325 0.000554 17.93457 11.64952 8.27448 -0.008844 0.002971 -0.005556 19.08560 15.89486 7.82409 -0.000803 -0.005166 -0.001660 20.31112 14.61137 7.69207 -0.002744 -0.001673 -0.000363 18.67403 14.22823 8.26783 -0.002605 -0.000420 -0.000967 16.74035 15.71211 5.57726 -0.005643 -0.004227 0.000562 20.06938 16.19963 5.12243 -0.005877 -0.007259 -0.007062 15.97716 8.94277 3.27579 0.001046 -0.010185 0.000752 18.28284 9.30231 2.54412 -0.002430 -0.006424 0.008186 17.07190 5.27904 5.62208 -0.006157 -0.000298 -0.019193 15.37051 7.05267 5.35298 0.004271 -0.008229 -0.014341 19.69684 7.03345 6.19283 -0.008043 0.007246 0.000079 19.53160 5.48368 4.30917 0.000447 0.005093 -0.004700 21.04637 8.65199 4.41803 0.016239 0.012439 0.007888 20.73916 7.89550 2.95325 0.001920 0.000408 -0.021970 15.09123 5.89697 2.78620 -0.023147 -0.003023 -0.008635 16.27821 4.72272 2.89230 0.003130 -0.023807 -0.014805 ----------------------------------------------------------------------------------- total drift: 0.041018 0.014469 -0.009577 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.7111635547 eV energy without entropy= -383.7363997542 energy(sigma->0) = -383.71957562 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.177 2 0.672 1.504 0.017 2.193 3 0.672 1.506 0.017 2.196 4 0.671 1.493 0.013 2.178 5 0.672 1.505 0.017 2.194 6 0.671 1.504 0.017 2.193 7 0.666 0.957 0.332 1.955 8 0.673 0.959 0.315 1.947 9 0.673 0.965 0.275 1.913 10 0.678 0.981 0.236 1.895 11 0.679 0.980 0.237 1.896 12 0.664 0.956 0.333 1.954 13 0.672 0.958 0.317 1.947 14 0.672 0.965 0.278 1.915 15 0.679 0.983 0.237 1.898 16 0.679 0.979 0.239 1.897 17 1.245 2.946 0.011 4.201 18 1.233 2.980 0.004 4.217 19 1.244 2.945 0.010 4.198 20 1.246 2.941 0.011 4.198 21 1.244 2.946 0.010 4.200 22 1.230 2.990 0.004 4.224 23 1.241 2.954 0.010 4.205 24 1.245 2.944 0.010 4.200 25 0.975 2.189 0.006 3.170 26 0.961 2.242 0.014 3.216 27 0.964 2.232 0.014 3.210 28 0.974 2.197 0.006 3.177 29 0.960 2.243 0.014 3.216 30 0.964 2.236 0.014 3.214 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 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 0.158 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.147 0.006 0.000 0.153 55 0.161 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.153 64 0.152 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.08 55.78 3.04 91.90 total amount of memory used by VASP MPI-rank0 1508463. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7985. 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): 313.422 User time (sec): 308.560 System time (sec): 4.862 Elapsed time (sec): 313.506 Maximum memory used (kb): 2871892. Average memory used (kb): N/A Minor page faults: 231577 Major page faults: 0 Voluntary context switches: 3970