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 01:18:11 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 0.358 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 1.11 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 0.532 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 1.76 11 0.214 0.387 0.517- 47 1.49 46 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 0.619 0.326- 41 0.98 8 1.66 21 0.536 0.610 0.382- 54 0.99 12 1.67 22 0.587 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- 70 1.02 69 1.02 16 1.72 30 0.525 0.272 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 0.462 0.331- 3 1.10 39 0.449 0.451 0.449- 3 1.10 40 0.467 0.616 0.514- 19 0.97 41 0.468 0.620 0.314- 20 0.98 42 0.231 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 0.422 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 0.368- 4 1.10 53 0.628 0.637 0.276- 4 1.11 54 0.538 0.659 0.377- 21 0.99 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) 0.361940770 0.556247460 0.413239970 0.357521190 0.444409550 0.558650510 0.454704950 0.486671400 0.394230710 0.628941550 0.636430050 0.349711610 0.596838080 0.541965230 0.502043360 0.641421350 0.741925950 0.503428990 0.338593440 0.529650920 0.523871880 0.423590940 0.567047370 0.408801890 0.233189790 0.532429230 0.558244730 0.191074380 0.446000650 0.699864550 0.214088630 0.386607610 0.517290580 0.585934750 0.573900810 0.387139660 0.623286690 0.724896800 0.386224330 0.580193810 0.448968790 0.247122290 0.549073930 0.314586990 0.313535240 0.647254490 0.345584510 0.315358950 0.351745410 0.586392230 0.599969390 0.283682950 0.527967730 0.516905280 0.436455310 0.602055500 0.507769110 0.436421950 0.618679690 0.325796720 0.535775660 0.610044250 0.381688050 0.586569210 0.509420760 0.319991760 0.568416340 0.739706340 0.374711000 0.651103710 0.774190980 0.316383170 0.213542080 0.454293130 0.592397720 0.208022790 0.407889780 0.406911110 0.140647850 0.485074050 0.719973150 0.592742890 0.370947430 0.290076170 0.688342010 0.391775470 0.264197170 0.525157960 0.271511050 0.226713170 0.351910070 0.520507900 0.360948540 0.346318380 0.604579510 0.396245370 0.381610620 0.604761330 0.590347660 0.348820750 0.405811480 0.509315660 0.341803440 0.430591030 0.622342940 0.393845630 0.443178370 0.568620740 0.490746870 0.496391220 0.391115800 0.445133280 0.462403800 0.331186960 0.448529290 0.451142180 0.448808210 0.467259200 0.616404270 0.513919880 0.468443070 0.620493250 0.314497840 0.231488390 0.576609250 0.638486620 0.204318990 0.560533880 0.486584490 0.184372750 0.372918930 0.714124400 0.222627080 0.475198800 0.765874420 0.257370860 0.350061060 0.523136450 0.176503250 0.341971920 0.543905020 0.235006290 0.422456300 0.370833540 0.179991650 0.431212370 0.384700740 0.139865270 0.534663150 0.735000740 0.112603970 0.471281280 0.686454360 0.662330070 0.618060910 0.368478630 0.628160780 0.637189170 0.276060370 0.538231670 0.659073770 0.376976230 0.628957490 0.515400330 0.504776520 0.570726290 0.506437190 0.522354240 0.597757880 0.582499600 0.551629740 0.636170430 0.794705860 0.521610700 0.677013550 0.730523640 0.512799530 0.622441930 0.711376140 0.551188170 0.557962280 0.785561160 0.371823720 0.668957030 0.809952280 0.341457080 0.532547470 0.447086920 0.218363570 0.609416500 0.465100000 0.169628730 0.569050650 0.263881420 0.374791720 0.512296200 0.352604760 0.356876270 0.656547790 0.351694600 0.412883860 0.651068950 0.274159870 0.287251230 0.701570820 0.432592770 0.294552910 0.691276270 0.394746810 0.196869110 0.503002660 0.294771610 0.185738890 0.542591680 0.236074440 0.192747830 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) 0.36194077 0.55624746 0.41323997 0.35752119 0.44440955 0.55865051 0.45470495 0.48667140 0.39423071 0.62894155 0.63643005 0.34971161 0.59683808 0.54196523 0.50204336 0.64142135 0.74192595 0.50342899 0.33859344 0.52965092 0.52387188 0.42359094 0.56704737 0.40880189 0.23318979 0.53242923 0.55824473 0.19107438 0.44600065 0.69986455 0.21408863 0.38660761 0.51729058 0.58593475 0.57390081 0.38713966 0.62328669 0.72489680 0.38622433 0.58019381 0.44896879 0.24712229 0.54907393 0.31458699 0.31353524 0.64725449 0.34558451 0.31535895 0.35174541 0.58639223 0.59996939 0.28368295 0.52796773 0.51690528 0.43645531 0.60205550 0.50776911 0.43642195 0.61867969 0.32579672 0.53577566 0.61004425 0.38168805 0.58656921 0.50942076 0.31999176 0.56841634 0.73970634 0.37471100 0.65110371 0.77419098 0.31638317 0.21354208 0.45429313 0.59239772 0.20802279 0.40788978 0.40691111 0.14064785 0.48507405 0.71997315 0.59274289 0.37094743 0.29007617 0.68834201 0.39177547 0.26419717 0.52515796 0.27151105 0.22671317 0.35191007 0.52050790 0.36094854 0.34631838 0.60457951 0.39624537 0.38161062 0.60476133 0.59034766 0.34882075 0.40581148 0.50931566 0.34180344 0.43059103 0.62234294 0.39384563 0.44317837 0.56862074 0.49074687 0.49639122 0.39111580 0.44513328 0.46240380 0.33118696 0.44852929 0.45114218 0.44880821 0.46725920 0.61640427 0.51391988 0.46844307 0.62049325 0.31449784 0.23148839 0.57660925 0.63848662 0.20431899 0.56053388 0.48658449 0.18437275 0.37291893 0.71412440 0.22262708 0.47519880 0.76587442 0.25737086 0.35006106 0.52313645 0.17650325 0.34197192 0.54390502 0.23500629 0.42245630 0.37083354 0.17999165 0.43121237 0.38470074 0.13986527 0.53466315 0.73500074 0.11260397 0.47128128 0.68645436 0.66233007 0.61806091 0.36847863 0.62816078 0.63718917 0.27606037 0.53823167 0.65907377 0.37697623 0.62895749 0.51540033 0.50477652 0.57072629 0.50643719 0.52235424 0.59775788 0.58249960 0.55162974 0.63617043 0.79470586 0.52161070 0.67701355 0.73052364 0.51279953 0.62244193 0.71137614 0.55118817 0.55796228 0.78556116 0.37182372 0.66895703 0.80995228 0.34145708 0.53254747 0.44708692 0.21836357 0.60941650 0.46510000 0.16962873 0.56905065 0.26388142 0.37479172 0.51229620 0.35260476 0.35687627 0.65654779 0.35169460 0.41288386 0.65106895 0.27415987 0.28725123 0.70157082 0.43259277 0.29455291 0.69127627 0.39474681 0.19686911 0.50300266 0.29477161 0.18573889 0.54259168 0.23607444 0.19274783 position of ions in cartesian coordinates (Angst): 10.85822310 11.12494920 6.19859955 10.72563570 8.88819100 8.37975765 13.64114850 9.73342800 5.91346065 18.86824650 12.72860100 5.24567415 17.90514240 10.83930460 7.53065040 19.24264050 14.83851900 7.55143485 10.15780320 10.59301840 7.85807820 12.70772820 11.34094740 6.13202835 6.99569370 10.64858460 8.37367095 5.73223140 8.92001300 10.49796825 6.42265890 7.73215220 7.75935870 17.57804250 11.47801620 5.80709490 18.69860070 14.49793600 5.79336495 17.40581430 8.97937580 3.70683435 16.47221790 6.29173980 4.70302860 19.41763470 6.91169020 4.73038425 10.55236230 11.72784460 8.99954085 8.51048850 10.55935460 7.75357920 13.09365930 12.04111000 7.61653665 13.09265850 12.37359380 4.88695080 16.07326980 12.20088500 5.72532075 17.59707630 10.18841520 4.79987640 17.05249020 14.79412680 5.62066500 19.53311130 15.48381960 4.74574755 6.40626240 9.08586260 8.88596580 6.24068370 8.15779560 6.10366665 4.21943550 9.70148100 10.79959725 17.78228670 7.41894860 4.35114255 20.65026030 7.83550940 3.96295755 15.75473880 5.43022100 3.40069755 10.55730210 10.41015800 5.41422810 10.38955140 12.09159020 5.94368055 11.44831860 12.09522660 8.85521490 10.46462250 8.11622960 7.63973490 10.25410320 8.61182060 9.33514410 11.81536890 8.86356740 8.52931110 14.72240610 9.92782440 5.86673700 13.35399840 9.24807600 4.96780440 13.45587870 9.02284360 6.73212315 14.01777600 12.32808540 7.70879820 14.05329210 12.40986500 4.71746760 6.94465170 11.53218500 9.57729930 6.12956970 11.21067760 7.29876735 5.53118250 7.45837860 10.71186600 6.67881240 9.50397600 11.48811630 7.72112580 7.00122120 7.84704675 5.29509750 6.83943840 8.15857530 7.05018870 8.44912600 5.56250310 5.39974950 8.62424740 5.77051110 4.19595810 10.69326300 11.02501110 3.37811910 9.42562560 10.29681540 19.86990210 12.36121820 5.52717945 18.84482340 12.74378340 4.14090555 16.14695010 13.18147540 5.65464345 18.86872470 10.30800660 7.57164780 17.12178870 10.12874380 7.83531360 17.93273640 11.64999200 8.27444610 19.08511290 15.89411720 7.82416050 20.31040650 14.61047280 7.69199295 18.67325790 14.22752280 8.26782255 16.73886840 15.71122320 5.57735580 20.06871090 16.19904560 5.12185620 15.97642410 8.94173840 3.27545355 18.28249500 9.30200000 2.54443095 17.07151950 5.27762840 5.62187580 15.36888600 7.05209520 5.35314405 19.69643370 7.03389200 6.19325790 19.53206850 5.48319740 4.30876845 21.04712460 8.65185540 4.41829365 20.73828810 7.89493620 2.95303665 15.09007980 5.89543220 2.78608335 16.27775040 4.72148880 2.89121745 -------------------------------------------------------------------------------------------------------- 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 1508462. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7984. 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 4252 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 322 total energy-change (2. order) : 0.1510271E+04 (-0.4352692E+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 = 15769.17699115 -Hartree energ DENC = -21287.22667981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.91922110 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02219488 eigenvalues EBANDS = -1041.47109397 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1510.27058553 eV energy without entropy = 1510.24839065 energy(sigma->0) = 1510.26318724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1255955E+04 (-0.1178379E+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 = 15769.17699115 -Hartree energ DENC = -21287.22667981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.91922110 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02774380 eigenvalues EBANDS = -2297.43136459 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 254.31586383 eV energy without entropy = 254.28812003 energy(sigma->0) = 254.30661590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.6116909E+03 (-0.6075644E+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 = 15769.17699115 -Hartree energ DENC = -21287.22667981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.91922110 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02649600 eigenvalues EBANDS = -2909.12102512 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.37504450 eV energy without entropy = -357.40154050 energy(sigma->0) = -357.38387650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7589720E+02 (-0.7557043E+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 = 15769.17699115 -Hartree energ DENC = -21287.22667981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.91922110 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03403369 eigenvalues EBANDS = -2985.02576128 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.27224296 eV energy without entropy = -433.30627665 energy(sigma->0) = -433.28358752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1749858E+01 (-0.1747058E+01) number of electron 183.9999955 magnetization augmentation part 8.2891634 magnetization Broyden mixing: rms(total) = 0.42609E+01 rms(broyden)= 0.42584E+01 rms(prec ) = 0.44205E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.17699115 -Hartree energ DENC = -21287.22667981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.91922110 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03426590 eigenvalues EBANDS = -2986.77585170 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.02210117 eV energy without entropy = -435.05636708 energy(sigma->0) = -435.03352314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4583781E+02 (-0.1493345E+02) number of electron 183.9999958 magnetization augmentation part 6.4032121 magnetization Broyden mixing: rms(total) = 0.20796E+01 rms(broyden)= 0.20788E+01 rms(prec ) = 0.21172E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1515 1.1515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.17699115 -Hartree energ DENC = -21712.91426939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.21619989 PAW double counting = 10126.86506815 -9981.37132864 entropy T*S EENTRO = 0.04372591 eigenvalues EBANDS = -2535.44238184 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.18428917 eV energy without entropy = -389.22801509 energy(sigma->0) = -389.19886448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3438084E+01 (-0.1258601E+01) number of electron 183.9999959 magnetization augmentation part 6.1077068 magnetization Broyden mixing: rms(total) = 0.10394E+01 rms(broyden)= 0.10391E+01 rms(prec ) = 0.10646E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2891 1.2891 1.2891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.17699115 -Hartree energ DENC = -21853.11645432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.41277488 PAW double counting = 15040.89047889 -14896.12820054 entropy T*S EENTRO = 0.05113831 eigenvalues EBANDS = -2399.27463954 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.74620557 eV energy without entropy = -385.79734388 energy(sigma->0) = -385.76325168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1407825E+01 (-0.2955885E+00) number of electron 183.9999958 magnetization augmentation part 6.2052618 magnetization Broyden mixing: rms(total) = 0.42786E+00 rms(broyden)= 0.42781E+00 rms(prec ) = 0.44644E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4737 2.2751 1.0730 1.0730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.17699115 -Hartree energ DENC = -21923.34865162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.34833264 PAW double counting = 17242.82885946 -17098.28286981 entropy T*S EENTRO = 0.01798729 eigenvalues EBANDS = -2331.32073522 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.33838050 eV energy without entropy = -384.35636779 energy(sigma->0) = -384.34437626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5712548E+00 (-0.6692049E-01) number of electron 183.9999958 magnetization augmentation part 6.1759414 magnetization Broyden mixing: rms(total) = 0.97065E-01 rms(broyden)= 0.96976E-01 rms(prec ) = 0.11681E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3823 2.2831 1.0172 1.0172 1.2118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.17699115 -Hartree energ DENC = -22005.41566188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.55899732 PAW double counting = 18931.53318721 -18787.29579775 entropy T*S EENTRO = 0.02775304 eigenvalues EBANDS = -2252.59430040 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.76712572 eV energy without entropy = -383.79487876 energy(sigma->0) = -383.77637673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.5349870E-01 (-0.1722675E-01) number of electron 183.9999958 magnetization augmentation part 6.1646631 magnetization Broyden mixing: rms(total) = 0.83708E-01 rms(broyden)= 0.83555E-01 rms(prec ) = 0.99343E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2304 2.2820 1.2738 0.9750 0.9750 0.6460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.17699115 -Hartree energ DENC = -22026.60062695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.11328772 PAW double counting = 18998.29022516 -18854.00941847 entropy T*S EENTRO = 0.02957201 eigenvalues EBANDS = -2231.95536323 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71362702 eV energy without entropy = -383.74319903 energy(sigma->0) = -383.72348435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.1592060E-01 (-0.1123623E-01) number of electron 183.9999958 magnetization augmentation part 6.1622331 magnetization Broyden mixing: rms(total) = 0.59959E-01 rms(broyden)= 0.59798E-01 rms(prec ) = 0.75813E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2639 2.0765 1.9143 1.1259 1.1259 0.8888 0.4521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.17699115 -Hartree energ DENC = -22034.43826265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.26112023 PAW double counting = 19004.37765066 -18860.06683459 entropy T*S EENTRO = 0.02911643 eigenvalues EBANDS = -2224.27919324 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69770642 eV energy without entropy = -383.72682285 energy(sigma->0) = -383.70741189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2741608E-01 (-0.1977529E-02) number of electron 183.9999958 magnetization augmentation part 6.1646815 magnetization Broyden mixing: rms(total) = 0.31080E-01 rms(broyden)= 0.31075E-01 rms(prec ) = 0.46311E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3687 2.5725 2.5725 1.0713 1.0713 0.9030 0.9030 0.4875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.17699115 -Hartree energ DENC = -22053.59520905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.57462209 PAW double counting = 18985.21593031 -18840.83201539 entropy T*S EENTRO = 0.02817863 eigenvalues EBANDS = -2205.48049368 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67029033 eV energy without entropy = -383.69846897 energy(sigma->0) = -383.67968321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.1301488E-01 (-0.2916219E-02) number of electron 183.9999958 magnetization augmentation part 6.1609730 magnetization Broyden mixing: rms(total) = 0.27299E-01 rms(broyden)= 0.27200E-01 rms(prec ) = 0.36080E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3388 2.6356 2.6356 1.0871 1.0871 1.0132 1.0132 0.6874 0.5512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.17699115 -Hartree energ DENC = -22075.45059946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.95859948 PAW double counting = 18975.49780422 -18831.07020613 entropy T*S EENTRO = 0.02746108 eigenvalues EBANDS = -2184.03903138 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65727545 eV energy without entropy = -383.68473653 energy(sigma->0) = -383.66642914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7713403E-02 (-0.2847243E-02) number of electron 183.9999958 magnetization augmentation part 6.1565255 magnetization Broyden mixing: rms(total) = 0.22231E-01 rms(broyden)= 0.22137E-01 rms(prec ) = 0.28444E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3599 3.2289 2.5198 1.2140 1.2140 0.9835 0.9835 0.9051 0.5951 0.5951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.17699115 -Hartree energ DENC = -22085.53864208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.07058382 PAW double counting = 18952.45854916 -18808.02892792 entropy T*S EENTRO = 0.02922375 eigenvalues EBANDS = -2174.07447234 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66498885 eV energy without entropy = -383.69421261 energy(sigma->0) = -383.67473010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.5368202E-02 (-0.4488369E-03) number of electron 183.9999958 magnetization augmentation part 6.1564877 magnetization Broyden mixing: rms(total) = 0.16754E-01 rms(broyden)= 0.16750E-01 rms(prec ) = 0.21059E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4262 3.6591 2.4769 1.9136 1.1113 1.1113 0.8960 0.8960 0.9236 0.7206 0.5535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.17699115 -Hartree energ DENC = -22094.54530524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16412777 PAW double counting = 18937.07563010 -18792.63264192 entropy T*S EENTRO = 0.02865004 eigenvalues EBANDS = -2165.17951455 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67035705 eV energy without entropy = -383.69900709 energy(sigma->0) = -383.67990707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1113060E-01 (-0.3551139E-03) number of electron 183.9999958 magnetization augmentation part 6.1560739 magnetization Broyden mixing: rms(total) = 0.97148E-02 rms(broyden)= 0.97075E-02 rms(prec ) = 0.12607E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5311 4.6701 2.4542 2.4542 1.0590 1.0590 1.0518 1.0518 0.8547 0.8166 0.8166 0.5538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.17699115 -Hartree energ DENC = -22102.54216249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22572357 PAW double counting = 18928.76199955 -18784.31803026 entropy T*S EENTRO = 0.02756707 eigenvalues EBANDS = -2157.25528184 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68148765 eV energy without entropy = -383.70905472 energy(sigma->0) = -383.69067668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1092883E-01 (-0.4244638E-03) number of electron 183.9999958 magnetization augmentation part 6.1570679 magnetization Broyden mixing: rms(total) = 0.86247E-02 rms(broyden)= 0.85744E-02 rms(prec ) = 0.10115E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5841 5.4926 2.6694 2.4736 1.1456 1.1456 1.0401 1.0401 1.0121 0.8947 0.8947 0.6278 0.5733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.17699115 -Hartree energ DENC = -22107.92754958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23923896 PAW double counting = 18924.24118128 -18779.79113640 entropy T*S EENTRO = 0.02608615 eigenvalues EBANDS = -2151.89893364 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69241648 eV energy without entropy = -383.71850264 energy(sigma->0) = -383.70111187 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.6464351E-02 (-0.9291114E-04) number of electron 183.9999958 magnetization augmentation part 6.1571464 magnetization Broyden mixing: rms(total) = 0.51465E-02 rms(broyden)= 0.51435E-02 rms(prec ) = 0.62195E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5856 5.6729 2.8322 2.4511 1.2490 1.2490 1.1190 1.1190 0.9704 0.9704 1.0337 0.5637 0.6913 0.6913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.17699115 -Hartree energ DENC = -22109.82061359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23788410 PAW double counting = 18924.90109635 -18780.44903639 entropy T*S EENTRO = 0.02596529 eigenvalues EBANDS = -2150.01287334 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69888084 eV energy without entropy = -383.72484612 energy(sigma->0) = -383.70753593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.5003824E-02 (-0.4600025E-04) number of electron 183.9999958 magnetization augmentation part 6.1564398 magnetization Broyden mixing: rms(total) = 0.26746E-02 rms(broyden)= 0.26654E-02 rms(prec ) = 0.37170E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6806 6.6215 3.2063 2.3095 1.9485 1.0889 1.0889 1.2016 1.2016 0.9530 0.9530 0.8677 0.8677 0.5656 0.6548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.17699115 -Hartree energ DENC = -22110.54031968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23542322 PAW double counting = 18929.68202075 -18785.23043843 entropy T*S EENTRO = 0.02589844 eigenvalues EBANDS = -2149.29516570 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70388466 eV energy without entropy = -383.72978310 energy(sigma->0) = -383.71251747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.5815376E-02 (-0.3186993E-04) number of electron 183.9999958 magnetization augmentation part 6.1565689 magnetization Broyden mixing: rms(total) = 0.18252E-02 rms(broyden)= 0.18245E-02 rms(prec ) = 0.24459E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6881 6.9280 3.3576 2.3294 2.3294 1.1120 1.1120 1.1471 1.1471 0.9569 0.9569 0.9610 0.8838 0.8838 0.5659 0.6504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.17699115 -Hartree energ DENC = -22111.18112686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22079826 PAW double counting = 18932.74958267 -18788.29578406 entropy T*S EENTRO = 0.02569666 eigenvalues EBANDS = -2148.64756345 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70970004 eV energy without entropy = -383.73539669 energy(sigma->0) = -383.71826559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.2130198E-02 (-0.1838241E-04) number of electron 183.9999958 magnetization augmentation part 6.1565358 magnetization Broyden mixing: rms(total) = 0.18939E-02 rms(broyden)= 0.18929E-02 rms(prec ) = 0.22926E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6710 7.1007 3.5068 2.3676 2.3676 1.0898 1.0898 1.2236 1.2236 1.0757 1.0757 0.8698 0.8698 0.5651 0.8935 0.6668 0.7501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.17699115 -Hartree energ DENC = -22111.42313536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22014707 PAW double counting = 18934.03071288 -18789.57665215 entropy T*S EENTRO = 0.02563638 eigenvalues EBANDS = -2148.40723580 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71183023 eV energy without entropy = -383.73746661 energy(sigma->0) = -383.72037569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 276 total energy-change (2. order) :-0.1358188E-02 (-0.5044708E-05) number of electron 183.9999958 magnetization augmentation part 6.1563783 magnetization Broyden mixing: rms(total) = 0.96911E-03 rms(broyden)= 0.96820E-03 rms(prec ) = 0.13215E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7824 7.8589 4.2356 2.5632 2.5632 1.5004 1.5004 1.0923 1.0923 1.1299 1.1299 0.8997 0.8997 0.9880 0.5655 0.6561 0.8126 0.8126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.17699115 -Hartree energ DENC = -22111.49514892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21885478 PAW double counting = 18933.85498351 -18789.40143620 entropy T*S EENTRO = 0.02555523 eigenvalues EBANDS = -2148.33469358 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71318842 eV energy without entropy = -383.73874365 energy(sigma->0) = -383.72170683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1258050E-02 (-0.7998860E-05) number of electron 183.9999958 magnetization augmentation part 6.1563647 magnetization Broyden mixing: rms(total) = 0.70643E-03 rms(broyden)= 0.70379E-03 rms(prec ) = 0.87518E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7888 8.1476 4.7425 2.6460 2.5526 1.4761 1.4761 1.0933 1.0933 1.3139 0.8798 0.8798 1.0391 1.0391 0.5655 0.6551 0.8788 0.8788 0.8415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.17699115 -Hartree energ DENC = -22111.57843262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21675918 PAW double counting = 18933.83213432 -18789.37837103 entropy T*S EENTRO = 0.02546045 eigenvalues EBANDS = -2148.25069352 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71444647 eV energy without entropy = -383.73990692 energy(sigma->0) = -383.72293329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3124493E-03 (-0.3332150E-05) number of electron 183.9999958 magnetization augmentation part 6.1563613 magnetization Broyden mixing: rms(total) = 0.72890E-03 rms(broyden)= 0.72832E-03 rms(prec ) = 0.83685E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7226 8.1614 4.7807 2.7130 2.5186 1.4965 1.3803 1.3803 1.0801 1.0801 0.9051 0.9051 1.0416 1.0416 0.8366 0.8366 0.8485 0.6518 0.5658 0.5049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.17699115 -Hartree energ DENC = -22111.56167416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21660536 PAW double counting = 18933.30687505 -18788.85325282 entropy T*S EENTRO = 0.02542993 eigenvalues EBANDS = -2148.26743902 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71475892 eV energy without entropy = -383.74018885 energy(sigma->0) = -383.72323556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) :-0.8792658E-04 (-0.5372413E-06) number of electron 183.9999958 magnetization augmentation part 6.1563686 magnetization Broyden mixing: rms(total) = 0.46263E-03 rms(broyden)= 0.46234E-03 rms(prec ) = 0.56434E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7262 8.1851 4.8225 2.6600 2.6170 1.5297 1.5297 0.9703 0.9703 1.0560 1.0560 1.2632 1.1187 1.1187 0.9180 0.9180 0.5654 0.8695 0.8695 0.6567 0.8292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.17699115 -Hartree energ DENC = -22111.55303820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21655173 PAW double counting = 18933.04848013 -18788.59481374 entropy T*S EENTRO = 0.02543745 eigenvalues EBANDS = -2148.27616095 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71484685 eV energy without entropy = -383.74028429 energy(sigma->0) = -383.72332600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.1392224E-03 (-0.5145090E-06) number of electron 183.9999958 magnetization augmentation part 6.1563992 magnetization Broyden mixing: rms(total) = 0.25821E-03 rms(broyden)= 0.25707E-03 rms(prec ) = 0.34816E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7938 8.4675 5.5071 2.9181 2.4465 2.3449 1.5757 1.5757 1.0898 1.0898 0.9633 0.9633 1.1132 1.1132 0.8901 0.8901 0.5654 0.6566 0.9024 0.9024 0.8472 0.8472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.17699115 -Hartree energ DENC = -22111.52923671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21596369 PAW double counting = 18932.68723870 -18788.23348848 entropy T*S EENTRO = 0.02544028 eigenvalues EBANDS = -2148.29960030 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71498607 eV energy without entropy = -383.74042635 energy(sigma->0) = -383.72346616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.1277914E-03 (-0.6230459E-06) number of electron 183.9999958 magnetization augmentation part 6.1563956 magnetization Broyden mixing: rms(total) = 0.31972E-03 rms(broyden)= 0.31956E-03 rms(prec ) = 0.35598E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8216 8.7068 5.8931 3.4197 2.4975 2.4064 1.4700 1.4700 1.0952 1.0952 1.0102 1.0102 1.1265 1.1265 1.1859 0.9248 0.9248 0.5654 0.9138 0.9138 0.6566 0.8320 0.8320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.17699115 -Hartree energ DENC = -22111.51184587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21599076 PAW double counting = 18932.63509600 -18788.18139998 entropy T*S EENTRO = 0.02542495 eigenvalues EBANDS = -2148.31707647 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71511386 eV energy without entropy = -383.74053882 energy(sigma->0) = -383.72358885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3770659E-04 (-0.3618428E-06) number of electron 183.9999958 magnetization augmentation part 6.1563960 magnetization Broyden mixing: rms(total) = 0.18829E-03 rms(broyden)= 0.18768E-03 rms(prec ) = 0.21156E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8132 8.7712 5.9806 3.5511 2.4811 2.4811 1.5437 1.5437 1.1424 1.1424 1.3305 1.2236 1.2236 0.9377 0.9377 0.9192 0.9192 0.5654 0.9441 0.9441 0.6571 0.8226 0.8226 0.8183 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.17699115 -Hartree energ DENC = -22111.50340093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21617844 PAW double counting = 18932.57236185 -18788.11864748 entropy T*S EENTRO = 0.02540801 eigenvalues EBANDS = -2148.32574820 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71515157 eV energy without entropy = -383.74055958 energy(sigma->0) = -383.72362090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.2478769E-04 (-0.2500937E-06) number of electron 183.9999958 magnetization augmentation part 6.1563980 magnetization Broyden mixing: rms(total) = 0.18280E-03 rms(broyden)= 0.18265E-03 rms(prec ) = 0.19658E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8024 8.8233 6.2194 3.7203 2.4913 2.4913 1.6618 1.6618 1.3020 1.3020 1.0810 1.0810 0.9989 0.9989 1.0296 1.0296 0.9546 0.9546 0.5654 0.6567 0.8423 0.8423 0.8823 0.8337 0.8337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.17699115 -Hartree energ DENC = -22111.49867502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21627103 PAW double counting = 18932.74257695 -18788.28884133 entropy T*S EENTRO = 0.02540439 eigenvalues EBANDS = -2148.33060912 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71517636 eV energy without entropy = -383.74058074 energy(sigma->0) = -383.72364448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8973768E-05 (-0.8782881E-07) number of electron 183.9999958 magnetization augmentation part 6.1563980 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.17699115 -Hartree energ DENC = -22111.49526079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21631566 PAW double counting = 18932.78816181 -18788.33445319 entropy T*S EENTRO = 0.02540493 eigenvalues EBANDS = -2148.33405049 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71518533 eV energy without entropy = -383.74059026 energy(sigma->0) = -383.72365364 -------------------------------------------------------------------------------------------------------- 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 -57.2214 2 -57.2341 3 -57.3812 4 -58.0280 5 -57.9390 6 -58.3352 7 -92.8656 8 -92.9526 9 -93.0302 10 -92.8010 11 -92.7704 12 -93.6614 13 -93.9166 14 -93.5063 15 -93.1763 16 -93.2623 17 -79.1846 18 -79.6209 19 -79.9013 20 -79.5277 21 -80.1355 22 -80.2237 23 -80.8716 24 -80.5940 25 -71.9143 26 -72.1370 27 -72.2872 28 -72.3257 29 -72.7655 30 -72.6125 31 -41.3250 32 -41.2428 33 -43.2778 34 -41.0462 35 -41.0087 36 -41.0800 37 -41.2027 38 -41.1940 39 -41.1947 40 -44.2192 41 -43.7450 42 -39.8094 43 -39.7182 44 -39.8412 45 -39.8262 46 -39.7446 47 -39.7901 48 -42.8714 49 -42.8791 50 -42.9905 51 -43.0003 52 -42.1248 53 -42.0506 54 -44.0262 55 -41.7333 56 -41.6891 57 -41.7729 58 -42.1487 59 -42.1184 60 -42.0984 61 -45.1711 62 -45.0098 63 -40.2508 64 -40.2164 65 -40.2286 66 -40.1893 67 -40.1942 68 -40.1959 69 -43.4940 70 -43.4668 71 -43.2966 72 -43.3160 E-fermi : -5.1431 XC(G=0): -1.0283 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.3922 2.00000 2 -24.8656 2.00000 3 -24.6443 2.00000 4 -24.4024 2.00000 5 -24.1246 2.00000 6 -23.9217 2.00000 7 -23.7938 2.00000 8 -23.3893 2.00000 9 -20.9437 2.00000 10 -20.7344 2.00000 11 -20.4655 2.00000 12 -20.2913 2.00000 13 -19.9650 2.00000 14 -19.4870 2.00000 15 -17.6332 2.00000 16 -17.1620 2.00000 17 -16.7924 2.00000 18 -16.7625 2.00000 19 -16.3115 2.00000 20 -15.9861 2.00000 21 -14.2157 2.00000 22 -13.8002 2.00000 23 -13.4271 2.00000 24 -13.1431 2.00000 25 -12.9499 2.00000 26 -12.7471 2.00000 27 -12.7278 2.00000 28 -12.6815 2.00000 29 -12.1545 2.00000 30 -12.1130 2.00000 31 -11.9033 2.00000 32 -11.7340 2.00000 33 -11.7178 2.00000 34 -11.4618 2.00000 35 -11.3706 2.00000 36 -11.2812 2.00000 37 -11.0062 2.00000 38 -10.5946 2.00000 39 -10.4218 2.00000 40 -10.3531 2.00000 41 -10.2017 2.00000 42 -10.0776 2.00000 43 -9.9778 2.00000 44 -9.8205 2.00000 45 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-0.00000 98 -0.2213 -0.00000 99 -0.0969 -0.00000 100 0.0566 -0.00000 101 0.0781 -0.00000 102 0.1000 -0.00000 103 0.1371 -0.00000 104 0.2752 0.00000 105 0.3012 0.00000 106 0.3543 0.00000 107 0.3882 0.00000 108 0.4614 0.00000 109 0.5095 0.00000 110 0.5184 0.00000 111 0.5467 0.00000 112 0.6162 0.00000 113 0.6296 0.00000 114 0.6817 0.00000 115 0.7063 0.00000 116 0.7269 0.00000 117 0.7647 0.00000 118 0.8057 0.00000 119 0.8435 0.00000 120 0.8766 0.00000 121 0.8953 0.00000 122 0.9240 0.00000 123 0.9530 0.00000 124 0.9645 0.00000 125 0.9884 0.00000 126 1.0096 0.00000 127 1.0366 0.00000 128 1.0647 0.00000 129 1.0984 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.158 13.507 0.001 -0.003 -0.001 -0.002 0.009 0.005 13.507 17.959 0.001 -0.004 -0.002 -0.003 0.012 0.006 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-------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4796.40262 5325.32018 5647.44175 1915.50530 943.90472 -2166.98967 Hartree 6556.01616 7394.42909 8161.03028 1646.53958 771.82245 -1987.35600 E(xc) -723.02678 -723.78281 -724.97027 0.69933 0.41135 -0.19087 Local -13286.75248-14696.65163-15844.79387 -3535.60210 -1688.60556 4159.22259 n-local -65.09277 -62.96921 -66.58872 0.60876 0.51027 0.60162 augment 8.17657 9.79008 13.55682 -1.40426 -1.07806 -0.17627 Kinetic 2690.07207 2729.72665 2789.98947 -26.02649 -26.69436 -4.96729 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.4418715 -11.3748970 -11.5717942 0.3201260 0.2708072 0.1441041 in kB -2.0368786 -2.0249558 -2.0600074 0.0569887 0.0482090 0.0256534 external PRESSURE = -2.0406139 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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7.85808 -0.019799 0.001780 0.018164 12.70773 11.34095 6.13203 -0.047782 -0.011378 0.025692 6.99569 10.64858 8.37367 0.011352 -0.100140 0.005237 5.73223 8.92001 10.49797 -0.016763 0.036940 -0.049098 6.42266 7.73215 7.75936 -0.010267 0.051472 -0.004737 17.57804 11.47802 5.80709 0.000319 0.026170 0.010421 18.69860 14.49794 5.79336 0.001782 0.013377 0.004859 17.40581 8.97938 3.70683 -0.011785 0.079420 -0.023191 16.47222 6.29174 4.70303 0.046757 0.059388 0.110890 19.41763 6.91169 4.73038 0.059578 -0.003590 0.010730 10.55236 11.72784 8.99954 -0.003528 -0.011302 -0.009899 8.51049 10.55935 7.75358 -0.060542 0.033305 0.001537 13.09366 12.04111 7.61654 0.016381 -0.012954 -0.005282 13.09266 12.37359 4.88695 0.022805 -0.011653 0.006429 16.07327 12.20089 5.72532 0.014089 0.011213 -0.001568 17.59708 10.18842 4.79988 -0.007823 -0.018338 -0.006421 17.05249 14.79413 5.62066 0.002423 0.006537 0.002583 19.53311 15.48382 4.74575 -0.000833 0.007033 0.001166 6.40626 9.08586 8.88597 0.022797 0.031365 -0.003420 6.24068 8.15780 6.10367 -0.026135 -0.012946 -0.008459 4.21944 9.70148 10.79960 -0.003221 -0.018131 0.012646 17.78229 7.41895 4.35114 -0.050757 -0.053600 0.006413 20.65026 7.83551 3.96296 -0.036571 -0.011056 0.038066 15.75474 5.43022 3.40070 -0.011040 -0.018753 -0.099152 10.55730 10.41016 5.41423 0.000361 -0.005599 -0.000190 10.38955 12.09159 5.94368 0.000957 0.004324 -0.002967 11.44832 12.09523 8.85521 0.020429 0.004676 0.000977 10.46462 8.11623 7.63973 -0.005881 0.005732 0.000170 10.25410 8.61182 9.33514 -0.009334 0.001719 -0.000493 11.81537 8.86357 8.52931 0.009102 -0.000296 0.003838 14.72241 9.92782 5.86674 -0.014955 -0.019758 0.008431 13.35400 9.24808 4.96780 -0.007443 -0.010853 0.014707 13.45588 9.02284 6.73212 -0.016175 0.005340 -0.007816 14.01778 12.32809 7.70880 0.002049 -0.022882 0.002827 14.05329 12.40987 4.71747 -0.007838 -0.042509 -0.011714 6.94465 11.53218 9.57730 0.007789 0.018749 0.002648 6.12957 11.21068 7.29877 0.004611 0.014320 -0.010307 5.53118 7.45838 10.71187 0.007009 -0.004008 0.002819 6.67881 9.50398 11.48812 0.004997 0.001061 0.010627 7.72113 7.00122 7.84705 0.003415 -0.009764 -0.008465 5.29510 6.83944 8.15858 -0.002461 -0.001023 0.003162 7.05019 8.44913 5.56250 0.009543 0.010914 -0.002267 5.39975 8.62425 5.77051 0.028955 -0.009060 0.012167 4.19596 10.69326 11.02501 0.005079 0.002842 -0.004522 3.37812 9.42563 10.29682 0.025289 0.007220 0.011790 19.86990 12.36122 5.52718 0.007804 0.004341 -0.004323 18.84482 12.74378 4.14091 -0.002114 0.001815 -0.000448 16.14695 13.18148 5.65464 0.047609 0.051083 0.007339 18.86872 10.30801 7.57165 -0.007469 0.001553 0.009168 17.12179 10.12874 7.83531 -0.008956 0.007118 -0.000178 17.93274 11.64999 8.27445 -0.008939 0.003631 -0.002944 19.08511 15.89412 7.82416 -0.001258 -0.002098 0.000243 20.31041 14.61047 7.69199 -0.001632 -0.002044 0.000552 18.67326 14.22752 8.26782 -0.003112 -0.001152 0.000718 16.73887 15.71122 5.57736 -0.006160 -0.007050 0.000592 20.06871 16.19905 5.12186 -0.005711 -0.006328 -0.006261 15.97642 8.94174 3.27545 0.004025 -0.011752 0.001913 18.28250 9.30200 2.54443 -0.003247 -0.006710 0.005182 17.07152 5.27763 5.62188 -0.006865 0.002721 -0.014158 15.36889 7.05210 5.35314 0.009062 -0.009034 -0.013226 19.69643 7.03389 6.19326 -0.006650 0.003824 -0.005272 19.53207 5.48320 4.30877 0.001602 0.005452 -0.002008 21.04712 8.65186 4.41829 0.011518 0.003288 -0.001643 20.73829 7.89494 2.95304 0.005776 0.006305 -0.034789 15.09008 5.89543 2.78608 -0.005600 -0.009732 0.012205 16.27775 4.72149 2.89122 -0.002695 -0.004461 0.005511 ----------------------------------------------------------------------------------- total drift: 0.045935 0.026898 -0.014993 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.7151853294 eV energy without entropy= -383.7405902573 energy(sigma->0) = -383.72365364 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.505 0.017 2.194 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 0.666 0.958 0.333 1.957 8 0.673 0.960 0.315 1.948 9 0.673 0.964 0.274 1.910 10 0.678 0.981 0.236 1.895 11 0.679 0.980 0.237 1.896 12 0.664 0.956 0.334 1.954 13 0.672 0.959 0.317 1.948 14 0.672 0.966 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 2.979 0.004 4.217 19 1.244 2.944 0.010 4.198 20 1.247 2.940 0.011 4.197 21 1.244 2.947 0.010 4.200 22 1.230 2.990 0.004 4.224 23 1.241 2.955 0.010 4.205 24 1.245 2.944 0.010 4.200 25 0.975 2.189 0.006 3.170 26 0.961 2.241 0.014 3.216 27 0.964 2.232 0.014 3.210 28 0.974 2.197 0.006 3.177 29 0.960 2.243 0.014 3.216 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 0.150 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 0.158 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.146 0.006 0.000 0.153 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 0.160 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 1508462. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7984. 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): 292.967 User time (sec): 288.364 System time (sec): 4.603 Elapsed time (sec): 293.156 Maximum memory used (kb): 2880904. Average memory used (kb): N/A Minor page faults: 244426 Major page faults: 0 Voluntary context switches: 5117