vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 00:14:31 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 1.50 18 1.64 25 1.74 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 1.64 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- 67 1.49 68 1.49 29 1.72 28 1.76 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 1.74 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 1.76 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 0.468 0.621 0.315- 20 0.98 42 0.231 0.577 0.639- 9 1.50 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 0.176 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 0.368- 4 1.10 53 0.628 0.637 0.276- 4 1.10 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) 0.361922470 0.556258790 0.413222330 0.357545280 0.444389720 0.558665640 0.454776310 0.486677940 0.394201960 0.628935230 0.636405640 0.349700580 0.596864750 0.541961960 0.502012900 0.641434110 0.741941010 0.503411260 0.338544670 0.529618350 0.523908960 0.423653540 0.567033560 0.408800690 0.233133930 0.532261040 0.558297340 0.191046270 0.446000260 0.699783010 0.214072820 0.386630230 0.517305550 0.585969710 0.573885890 0.387188810 0.623297890 0.724940990 0.386235670 0.580184690 0.449074750 0.247089130 0.549100750 0.314633050 0.313632230 0.647290150 0.345577560 0.315394470 0.351750740 0.586373380 0.599971920 0.283694220 0.527870950 0.516947810 0.436443500 0.602097380 0.507826340 0.436456160 0.618654420 0.325673560 0.535661030 0.609811440 0.381691760 0.586598440 0.509374740 0.319959150 0.568420310 0.739709980 0.374682420 0.651131380 0.774199640 0.316394420 0.213527170 0.454290730 0.592418650 0.208014580 0.407907970 0.406964780 0.140624650 0.485036440 0.719971610 0.592706340 0.370915730 0.290091710 0.688348570 0.391741640 0.264229060 0.525115890 0.271462070 0.226660090 0.351880660 0.520508170 0.360965140 0.346272680 0.604589810 0.396260040 0.381601920 0.604762510 0.590347500 0.348813070 0.405815590 0.509314620 0.341809790 0.430592590 0.622359250 0.393860350 0.443177030 0.568621600 0.490745850 0.496456310 0.391069600 0.445160100 0.462518140 0.331203640 0.448589080 0.451219520 0.448740750 0.467228400 0.616535660 0.513910360 0.468469520 0.620844930 0.314504270 0.231481150 0.576591030 0.638500340 0.204328890 0.560521590 0.486575520 0.184351280 0.372876980 0.714132220 0.222608870 0.475177130 0.765895190 0.257375230 0.350041580 0.523151310 0.176489390 0.341895030 0.543924400 0.234993890 0.422423320 0.370846160 0.179981770 0.431164560 0.384708990 0.139852630 0.534629620 0.735012830 0.112586820 0.471262920 0.686437670 0.662314620 0.618078430 0.368493040 0.628184510 0.637207010 0.276078650 0.538020750 0.658869240 0.376875400 0.628986570 0.515406260 0.504722550 0.570771150 0.506419860 0.522357530 0.597795570 0.582483090 0.551629620 0.636179910 0.794727050 0.521605370 0.677027080 0.730551420 0.512802880 0.622457430 0.711397320 0.551190390 0.557994910 0.785585300 0.371820350 0.668967740 0.809962690 0.341477370 0.532572830 0.447110400 0.218385410 0.609422220 0.465102150 0.169629880 0.569055930 0.263932310 0.374770290 0.512338980 0.352618410 0.356848790 0.656551650 0.351684160 0.412866590 0.651058190 0.274180070 0.287260450 0.701562170 0.432602030 0.294554310 0.691293950 0.394761620 0.196845860 0.503023710 0.294811120 0.185740380 0.542595590 0.236105090 0.192781260 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) 0.36192247 0.55625879 0.41322233 0.35754528 0.44438972 0.55866564 0.45477631 0.48667794 0.39420196 0.62893523 0.63640564 0.34970058 0.59686475 0.54196196 0.50201290 0.64143411 0.74194101 0.50341126 0.33854467 0.52961835 0.52390896 0.42365354 0.56703356 0.40880069 0.23313393 0.53226104 0.55829734 0.19104627 0.44600026 0.69978301 0.21407282 0.38663023 0.51730555 0.58596971 0.57388589 0.38718881 0.62329789 0.72494099 0.38623567 0.58018469 0.44907475 0.24708913 0.54910075 0.31463305 0.31363223 0.64729015 0.34557756 0.31539447 0.35175074 0.58637338 0.59997192 0.28369422 0.52787095 0.51694781 0.43644350 0.60209738 0.50782634 0.43645616 0.61865442 0.32567356 0.53566103 0.60981144 0.38169176 0.58659844 0.50937474 0.31995915 0.56842031 0.73970998 0.37468242 0.65113138 0.77419964 0.31639442 0.21352717 0.45429073 0.59241865 0.20801458 0.40790797 0.40696478 0.14062465 0.48503644 0.71997161 0.59270634 0.37091573 0.29009171 0.68834857 0.39174164 0.26422906 0.52511589 0.27146207 0.22666009 0.35188066 0.52050817 0.36096514 0.34627268 0.60458981 0.39626004 0.38160192 0.60476251 0.59034750 0.34881307 0.40581559 0.50931462 0.34180979 0.43059259 0.62235925 0.39386035 0.44317703 0.56862160 0.49074585 0.49645631 0.39106960 0.44516010 0.46251814 0.33120364 0.44858908 0.45121952 0.44874075 0.46722840 0.61653566 0.51391036 0.46846952 0.62084493 0.31450427 0.23148115 0.57659103 0.63850034 0.20432889 0.56052159 0.48657552 0.18435128 0.37287698 0.71413222 0.22260887 0.47517713 0.76589519 0.25737523 0.35004158 0.52315131 0.17648939 0.34189503 0.54392440 0.23499389 0.42242332 0.37084616 0.17998177 0.43116456 0.38470899 0.13985263 0.53462962 0.73501283 0.11258682 0.47126292 0.68643767 0.66231462 0.61807843 0.36849304 0.62818451 0.63720701 0.27607865 0.53802075 0.65886924 0.37687540 0.62898657 0.51540626 0.50472255 0.57077115 0.50641986 0.52235753 0.59779557 0.58248309 0.55162962 0.63617991 0.79472705 0.52160537 0.67702708 0.73055142 0.51280288 0.62245743 0.71139732 0.55119039 0.55799491 0.78558530 0.37182035 0.66896774 0.80996269 0.34147737 0.53257283 0.44711040 0.21838541 0.60942222 0.46510215 0.16962988 0.56905593 0.26393231 0.37477029 0.51233898 0.35261841 0.35684879 0.65655165 0.35168416 0.41286659 0.65105819 0.27418007 0.28726045 0.70156217 0.43260203 0.29455431 0.69129395 0.39476162 0.19684586 0.50302371 0.29481112 0.18574038 0.54259559 0.23610509 0.19278126 position of ions in cartesian coordinates (Angst): 10.85767410 11.12517580 6.19833495 10.72635840 8.88779440 8.37998460 13.64328930 9.73355880 5.91302940 18.86805690 12.72811280 5.24550870 17.90594250 10.83923920 7.53019350 19.24302330 14.83882020 7.55116890 10.15634010 10.59236700 7.85863440 12.70960620 11.34067120 6.13201035 6.99401790 10.64522080 8.37446010 5.73138810 8.92000520 10.49674515 6.42218460 7.73260460 7.75958325 17.57909130 11.47771780 5.80783215 18.69893670 14.49881980 5.79353505 17.40554070 8.98149500 3.70633695 16.47302250 6.29266100 4.70448345 19.41870450 6.91155120 4.73091705 10.55252220 11.72746760 8.99957880 8.51082660 10.55741900 7.75421715 13.09330500 12.04194760 7.61739510 13.09368480 12.37308840 4.88510340 16.06983090 12.19622880 5.72537640 17.59795320 10.18749480 4.79938725 17.05260930 14.79419960 5.62023630 19.53394140 15.48399280 4.74591630 6.40581510 9.08581460 8.88627975 6.24043740 8.15815940 6.10447170 4.21873950 9.70072880 10.79957415 17.78119020 7.41831460 4.35137565 20.65045710 7.83483280 3.96343590 15.75347670 5.42924140 3.39990135 10.55641980 10.41016340 5.41447710 10.38818040 12.09179620 5.94390060 11.44805760 12.09525020 8.85521250 10.46439210 8.11631180 7.63971930 10.25429370 8.61185180 9.33538875 11.81581050 8.86354060 8.52932400 14.72237550 9.92912620 5.86604400 13.35480300 9.25036280 4.96805460 13.45767240 9.02439040 6.73111125 14.01685200 12.33071320 7.70865540 14.05408560 12.41689860 4.71756405 6.94443450 11.53182060 9.57750510 6.12986670 11.21043180 7.29863280 5.53053840 7.45753960 10.71198330 6.67826610 9.50354260 11.48842785 7.72125690 7.00083160 7.84726965 5.29468170 6.83790060 8.15886600 7.04981670 8.44846640 5.56269240 5.39945310 8.62329120 5.77063485 4.19557890 10.69259240 11.02519245 3.37760460 9.42525840 10.29656505 19.86943860 12.36156860 5.52739560 18.84553530 12.74414020 4.14117975 16.14062250 13.17738480 5.65313100 18.86959710 10.30812520 7.57083825 17.12313450 10.12839720 7.83536295 17.93386710 11.64966180 8.27444430 19.08539730 15.89454100 7.82408055 20.31081240 14.61102840 7.69204320 18.67372290 14.22794640 8.26785585 16.73984730 15.71170600 5.57730525 20.06903220 16.19925380 5.12216055 15.97718490 8.94220800 3.27578115 18.28266660 9.30204300 2.54444820 17.07167790 5.27864620 5.62155435 15.37016940 7.05236820 5.35273185 19.69654950 7.03368320 6.19299885 19.53174570 5.48360140 4.30890675 21.04686510 8.65204060 4.41831465 20.73881850 7.89523240 2.95268790 15.09071130 5.89622240 2.78610570 16.27786770 4.72210180 2.89171890 -------------------------------------------------------------------------------------------------------- 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 1508461. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7983. 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 4250 (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) : 0.1510257E+04 (-0.4352701E+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 = 15767.88259126 -Hartree energ DENC = -21285.93509447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.91662546 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02276080 eigenvalues EBANDS = -1041.48025417 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1510.25658107 eV energy without entropy = 1510.23382027 energy(sigma->0) = 1510.24899414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1255931E+04 (-0.1178359E+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 = 15767.88259126 -Hartree energ DENC = -21285.93509447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.91662546 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02793742 eigenvalues EBANDS = -2297.41597040 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 254.32604146 eV energy without entropy = 254.29810404 energy(sigma->0) = 254.31672898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.6116904E+03 (-0.6075706E+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 = 15767.88259126 -Hartree energ DENC = -21285.93509447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.91662546 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02665409 eigenvalues EBANDS = -2909.10505400 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.36432548 eV energy without entropy = -357.39097957 energy(sigma->0) = -357.37321018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7591994E+02 (-0.7559253E+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 = 15767.88259126 -Hartree energ DENC = -21285.93509447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.91662546 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03375290 eigenvalues EBANDS = -2985.03209217 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.28426483 eV energy without entropy = -433.31801773 energy(sigma->0) = -433.29551580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1750450E+01 (-0.1747652E+01) number of electron 183.9999947 magnetization augmentation part 8.2897331 magnetization Broyden mixing: rms(total) = 0.42609E+01 rms(broyden)= 0.42584E+01 rms(prec ) = 0.44206E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.88259126 -Hartree energ DENC = -21285.93509447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.91662546 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03398290 eigenvalues EBANDS = -2986.78277196 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.03471463 eV energy without entropy = -435.06869752 energy(sigma->0) = -435.04604226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4585007E+02 (-0.1494071E+02) number of electron 183.9999952 magnetization augmentation part 6.4030823 magnetization Broyden mixing: rms(total) = 0.20798E+01 rms(broyden)= 0.20791E+01 rms(prec ) = 0.21174E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1513 1.1513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.88259126 -Hartree energ DENC = -21711.65174067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.21755623 PAW double counting = 10125.33378358 -9979.83941022 entropy T*S EENTRO = 0.04309037 eigenvalues EBANDS = -2535.41222295 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.18464680 eV energy without entropy = -389.22773717 energy(sigma->0) = -389.19901026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3443659E+01 (-0.1251717E+01) number of electron 183.9999952 magnetization augmentation part 6.1078225 magnetization Broyden mixing: rms(total) = 0.10376E+01 rms(broyden)= 0.10374E+01 rms(prec ) = 0.10623E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2907 1.2907 1.2907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.88259126 -Hartree energ DENC = -21851.63045893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.41073767 PAW double counting = 15037.72639114 -14892.96196154 entropy T*S EENTRO = 0.04718124 eigenvalues EBANDS = -2399.45717417 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.74098774 eV energy without entropy = -385.78816898 energy(sigma->0) = -385.75671482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1422914E+01 (-0.1988714E+00) number of electron 183.9999952 magnetization augmentation part 6.2055292 magnetization Broyden mixing: rms(total) = 0.42248E+00 rms(broyden)= 0.42242E+00 rms(prec ) = 0.44128E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4849 2.2967 1.0789 1.0789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.88259126 -Hartree energ DENC = -21922.78079598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.36512712 PAW double counting = 17245.84576644 -17101.29929758 entropy T*S EENTRO = 0.04119471 eigenvalues EBANDS = -2330.61436502 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.31807345 eV energy without entropy = -384.35926817 energy(sigma->0) = -384.33180503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5389999E+00 (-0.1058000E+00) number of electron 183.9999952 magnetization augmentation part 6.1750606 magnetization Broyden mixing: rms(total) = 0.11888E+00 rms(broyden)= 0.11861E+00 rms(prec ) = 0.13777E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3121 2.3234 1.0572 1.0572 0.8107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.88259126 -Hartree energ DENC = -22006.75139994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.63986505 PAW double counting = 18940.71997956 -18796.48582741 entropy T*S EENTRO = 0.03659274 eigenvalues EBANDS = -2250.06258036 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.77907352 eV energy without entropy = -383.81566626 energy(sigma->0) = -383.79127110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.6752982E-01 (-0.1564718E-01) number of electron 183.9999952 magnetization augmentation part 6.1656779 magnetization Broyden mixing: rms(total) = 0.83666E-01 rms(broyden)= 0.83520E-01 rms(prec ) = 0.10030E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2230 2.2888 1.2389 0.9353 0.9353 0.7167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.88259126 -Hartree energ DENC = -22022.03360160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.04887460 PAW double counting = 19003.01600016 -18858.75314769 entropy T*S EENTRO = 0.04602355 eigenvalues EBANDS = -2235.15998957 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71154370 eV energy without entropy = -383.75756725 energy(sigma->0) = -383.72688488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.1557105E-01 (-0.1730166E-01) number of electron 183.9999952 magnetization augmentation part 6.1641886 magnetization Broyden mixing: rms(total) = 0.64432E-01 rms(broyden)= 0.64327E-01 rms(prec ) = 0.80124E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2094 2.1525 1.7658 1.0674 1.0674 0.6017 0.6017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.88259126 -Hartree energ DENC = -22033.02068307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.23873665 PAW double counting = 18993.50219784 -18849.19114588 entropy T*S EENTRO = 0.04172718 eigenvalues EBANDS = -2224.39110223 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69597265 eV energy without entropy = -383.73769984 energy(sigma->0) = -383.70988171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.2676239E-01 (-0.1383023E-02) number of electron 183.9999952 magnetization augmentation part 6.1628538 magnetization Broyden mixing: rms(total) = 0.44228E-01 rms(broyden)= 0.44218E-01 rms(prec ) = 0.58978E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3208 2.4062 2.4062 1.0902 1.0902 0.7672 0.7428 0.7428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.88259126 -Hartree energ DENC = -22048.05359083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.49520584 PAW double counting = 18979.21870164 -18834.85481571 entropy T*S EENTRO = 0.04613099 eigenvalues EBANDS = -2209.64513903 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66921026 eV energy without entropy = -383.71534125 energy(sigma->0) = -383.68458725 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2667109E-02 (-0.2145312E-01) number of electron 183.9999952 magnetization augmentation part 6.1587982 magnetization Broyden mixing: rms(total) = 0.10907E+00 rms(broyden)= 0.10872E+00 rms(prec ) = 0.12358E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1907 2.4342 2.4342 1.1074 1.1074 0.8885 0.6014 0.6014 0.3511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.88259126 -Hartree energ DENC = -22070.69776624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.88498094 PAW double counting = 18973.91254480 -18829.49921648 entropy T*S EENTRO = 0.05280875 eigenvalues EBANDS = -2187.44419176 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66654315 eV energy without entropy = -383.71935190 energy(sigma->0) = -383.68414607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.1620984E-01 (-0.6605137E-02) number of electron 183.9999952 magnetization augmentation part 6.1593884 magnetization Broyden mixing: rms(total) = 0.34331E-01 rms(broyden)= 0.34035E-01 rms(prec ) = 0.42686E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2102 2.8743 2.5818 1.1066 1.1066 1.1160 0.6059 0.6059 0.4471 0.4471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.88259126 -Hartree energ DENC = -22073.31467494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.92023814 PAW double counting = 18969.22523147 -18824.80622592 entropy T*S EENTRO = 0.04860231 eigenvalues EBANDS = -2184.84780123 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65033331 eV energy without entropy = -383.69893563 energy(sigma->0) = -383.66653409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.3058237E-02 (-0.2426495E-02) number of electron 183.9999952 magnetization augmentation part 6.1593326 magnetization Broyden mixing: rms(total) = 0.30331E-01 rms(broyden)= 0.30017E-01 rms(prec ) = 0.36799E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2204 3.1652 2.5333 1.2901 1.1236 1.1236 0.9676 0.6090 0.6090 0.3916 0.3916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.88259126 -Hartree energ DENC = -22085.05038737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.07688099 PAW double counting = 18950.76044243 -18806.31737083 entropy T*S EENTRO = 0.05305151 eigenvalues EBANDS = -2173.30030514 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65339155 eV energy without entropy = -383.70644306 energy(sigma->0) = -383.67107539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.7848320E-02 (-0.1655859E-02) number of electron 183.9999952 magnetization augmentation part 6.1574613 magnetization Broyden mixing: rms(total) = 0.26774E-01 rms(broyden)= 0.26697E-01 rms(prec ) = 0.32307E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1999 3.4177 2.5160 1.3499 1.1171 1.1171 0.9575 0.7915 0.5555 0.5555 0.4104 0.4104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.88259126 -Hartree energ DENC = -22092.91606218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15363798 PAW double counting = 18937.60683139 -18793.16232635 entropy T*S EENTRO = 0.05552379 eigenvalues EBANDS = -2165.52314134 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66123987 eV energy without entropy = -383.71676366 energy(sigma->0) = -383.67974780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.6913939E-02 (-0.7771662E-03) number of electron 183.9999952 magnetization augmentation part 6.1567428 magnetization Broyden mixing: rms(total) = 0.24352E-01 rms(broyden)= 0.24312E-01 rms(prec ) = 0.28876E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2479 3.7558 2.5176 1.8157 1.0868 1.0868 0.9903 0.8960 0.8960 0.5858 0.5858 0.3791 0.3791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.88259126 -Hartree energ DENC = -22098.82278801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19304009 PAW double counting = 18928.47786233 -18784.02983771 entropy T*S EENTRO = 0.05965258 eigenvalues EBANDS = -2159.67037995 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66815381 eV energy without entropy = -383.72780639 energy(sigma->0) = -383.68803800 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.7770472E-02 (-0.5563682E-03) number of electron 183.9999952 magnetization augmentation part 6.1573647 magnetization Broyden mixing: rms(total) = 0.19867E-01 rms(broyden)= 0.19825E-01 rms(prec ) = 0.22888E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1858 3.7641 2.4891 1.7214 1.1178 1.1178 0.9210 0.9210 0.6208 0.6208 0.7347 0.6114 0.3880 0.3880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.88259126 -Hartree energ DENC = -22104.67344874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22125948 PAW double counting = 18921.40709207 -18776.95719475 entropy T*S EENTRO = 0.06221845 eigenvalues EBANDS = -2153.86014764 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67592428 eV energy without entropy = -383.73814273 energy(sigma->0) = -383.69666377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.9306100E-03 (-0.2676445E-03) number of electron 183.9999952 magnetization augmentation part 6.1573558 magnetization Broyden mixing: rms(total) = 0.16606E-01 rms(broyden)= 0.16597E-01 rms(prec ) = 0.19677E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1496 3.7730 2.4868 1.7254 1.0029 1.0029 1.0981 1.0981 0.8387 0.8387 0.5803 0.5803 0.3922 0.3922 0.2841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.88259126 -Hartree energ DENC = -22105.17966117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22507516 PAW double counting = 18923.07674356 -18778.62678188 entropy T*S EENTRO = 0.06336125 eigenvalues EBANDS = -2153.35988867 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67685489 eV energy without entropy = -383.74021615 energy(sigma->0) = -383.69797531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1706406E-02 (-0.3070744E-04) number of electron 183.9999952 magnetization augmentation part 6.1573929 magnetization Broyden mixing: rms(total) = 0.13744E-01 rms(broyden)= 0.13739E-01 rms(prec ) = 0.16814E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1559 3.8491 2.4769 1.8396 1.1706 1.1706 1.0972 1.0972 0.8659 0.7051 0.7051 0.5594 0.5594 0.3814 0.3814 0.4796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.88259126 -Hartree energ DENC = -22106.09089391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22858754 PAW double counting = 18924.83510287 -18780.38541883 entropy T*S EENTRO = 0.06435638 eigenvalues EBANDS = -2152.45459221 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67856130 eV energy without entropy = -383.74291768 energy(sigma->0) = -383.70001343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.2585422E-02 (-0.7435451E-04) number of electron 183.9999952 magnetization augmentation part 6.1572896 magnetization Broyden mixing: rms(total) = 0.13529E-01 rms(broyden)= 0.13523E-01 rms(prec ) = 0.16344E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2533 3.7334 2.5032 2.2295 2.2295 1.2963 1.2963 0.9252 0.9252 1.0119 0.9006 0.5929 0.5929 0.5246 0.5246 0.3831 0.3831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.88259126 -Hartree energ DENC = -22107.67098394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23456789 PAW double counting = 18926.31413398 -18781.86497575 entropy T*S EENTRO = 0.06543097 eigenvalues EBANDS = -2150.88361673 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68114672 eV energy without entropy = -383.74657769 energy(sigma->0) = -383.70295704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.8312871E-02 (-0.2563188E-03) number of electron 183.9999952 magnetization augmentation part 6.1556959 magnetization Broyden mixing: rms(total) = 0.29698E-01 rms(broyden)= 0.29627E-01 rms(prec ) = 0.32321E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2166 4.6473 2.4362 2.0467 2.0467 1.0803 1.0803 1.0987 1.0987 0.9724 0.5478 0.5478 0.5797 0.5797 0.5776 0.5776 0.3827 0.3827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.88259126 -Hartree energ DENC = -22110.66112222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23433233 PAW double counting = 18930.96116424 -18786.51165569 entropy T*S EENTRO = 0.06408570 eigenvalues EBANDS = -2147.90056082 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68945959 eV energy without entropy = -383.75354529 energy(sigma->0) = -383.71082149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.4157693E-03 (-0.3296629E-03) number of electron 183.9999952 magnetization augmentation part 6.1558190 magnetization Broyden mixing: rms(total) = 0.17647E-01 rms(broyden)= 0.17618E-01 rms(prec ) = 0.19163E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2049 4.9528 2.5067 2.0167 2.0167 1.0853 1.0853 1.0951 1.0951 0.7035 0.7035 0.9134 0.5790 0.5790 0.6267 0.3817 0.3817 0.4834 0.4834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.88259126 -Hartree energ DENC = -22112.22665038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24509352 PAW double counting = 18930.31501857 -18785.86391466 entropy T*S EENTRO = 0.06389899 eigenvalues EBANDS = -2146.34761827 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68987536 eV energy without entropy = -383.75377435 energy(sigma->0) = -383.71117502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.3280079E-03 (-0.3992183E-03) number of electron 183.9999952 magnetization augmentation part 6.1566726 magnetization Broyden mixing: rms(total) = 0.93595E-02 rms(broyden)= 0.93096E-02 rms(prec ) = 0.10912E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2818 5.9398 2.5834 2.5834 1.4730 1.4730 1.5386 1.0689 1.0689 0.6812 0.6812 0.7658 0.7658 0.7277 0.5836 0.5836 0.5361 0.5361 0.3823 0.3823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.88259126 -Hartree energ DENC = -22112.27971759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24226367 PAW double counting = 18926.84550223 -18782.39224187 entropy T*S EENTRO = 0.06478531 eigenvalues EBANDS = -2146.29509198 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69020337 eV energy without entropy = -383.75498867 energy(sigma->0) = -383.71179847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.3896501E-02 (-0.6287256E-04) number of electron 183.9999952 magnetization augmentation part 6.1565119 magnetization Broyden mixing: rms(total) = 0.56607E-02 rms(broyden)= 0.56495E-02 rms(prec ) = 0.63457E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3179 6.3294 2.9224 2.4113 1.7072 1.7072 1.1969 1.0815 1.0815 1.0538 1.0538 0.6577 0.6577 0.7780 0.7780 0.5824 0.5824 0.5059 0.5059 0.3823 0.3823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.88259126 -Hartree energ DENC = -22113.58839423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24153122 PAW double counting = 18928.32541121 -18783.87242142 entropy T*S EENTRO = 0.06462084 eigenvalues EBANDS = -2144.98914435 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69409987 eV energy without entropy = -383.75872071 energy(sigma->0) = -383.71564015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.2613110E-02 (-0.1386913E-03) number of electron 183.9999952 magnetization augmentation part 6.1564994 magnetization Broyden mixing: rms(total) = 0.57969E-02 rms(broyden)= 0.57676E-02 rms(prec ) = 0.66159E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3306 6.7405 3.0751 2.4137 1.7602 1.7602 1.2274 1.2274 1.1555 1.0228 1.0228 0.6737 0.6737 0.7838 0.7838 0.6682 0.5836 0.5836 0.5113 0.5113 0.3823 0.3823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.88259126 -Hartree energ DENC = -22113.83012004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23589965 PAW double counting = 18927.64043413 -18783.18700961 entropy T*S EENTRO = 0.06542725 eigenvalues EBANDS = -2144.74564121 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69671298 eV energy without entropy = -383.76214023 energy(sigma->0) = -383.71852206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1689316E-02 (-0.2234515E-04) number of electron 183.9999952 magnetization augmentation part 6.1566078 magnetization Broyden mixing: rms(total) = 0.43160E-02 rms(broyden)= 0.43153E-02 rms(prec ) = 0.48167E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3527 6.9901 3.3290 2.2281 1.7403 1.7403 1.9058 1.2526 0.6855 0.6855 1.0726 1.0726 1.0209 0.8521 0.8521 0.6946 0.6946 0.5831 0.5831 0.3823 0.3823 0.5064 0.5064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.88259126 -Hartree energ DENC = -22114.20886771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23164877 PAW double counting = 18928.00005585 -18783.54619569 entropy T*S EENTRO = 0.06515597 eigenvalues EBANDS = -2144.36449634 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69840230 eV energy without entropy = -383.76355827 energy(sigma->0) = -383.72012095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.2066962E-02 (-0.3287343E-04) number of electron 183.9999952 magnetization augmentation part 6.1565967 magnetization Broyden mixing: rms(total) = 0.18774E-02 rms(broyden)= 0.18602E-02 rms(prec ) = 0.20919E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4004 7.6509 3.6839 2.3393 2.3393 1.6162 1.6162 0.6843 0.6843 1.0944 1.0944 1.1737 1.1091 0.8589 0.8589 0.8773 0.7898 0.7898 0.5836 0.5836 0.5080 0.5080 0.3823 0.3823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.88259126 -Hartree energ DENC = -22114.44590368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22585781 PAW double counting = 18928.59446569 -18784.14039271 entropy T*S EENTRO = 0.06485252 eigenvalues EBANDS = -2144.12364574 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70046926 eV energy without entropy = -383.76532177 energy(sigma->0) = -383.72208676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.9995615E-03 (-0.1099203E-04) number of electron 183.9999952 magnetization augmentation part 6.1562536 magnetization Broyden mixing: rms(total) = 0.20257E-02 rms(broyden)= 0.20215E-02 rms(prec ) = 0.22712E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4039 7.7944 3.8990 2.4054 2.4054 1.6241 1.6241 1.4226 0.6842 0.6842 1.2357 1.0341 1.0341 0.8852 0.8852 0.9761 0.7250 0.7250 0.7034 0.5833 0.5833 0.3823 0.3823 0.5075 0.5075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.88259126 -Hartree energ DENC = -22114.67331534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22589311 PAW double counting = 18929.43570131 -18784.98185469 entropy T*S EENTRO = 0.06484002 eigenvalues EBANDS = -2143.89703009 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70146882 eV energy without entropy = -383.76630884 energy(sigma->0) = -383.72308216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 252 total energy-change (2. order) :-0.3967102E-03 (-0.2155347E-05) number of electron 183.9999952 magnetization augmentation part 6.1561948 magnetization Broyden mixing: rms(total) = 0.18210E-02 rms(broyden)= 0.18176E-02 rms(prec ) = 0.20554E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4018 7.9559 3.9161 2.3767 2.3767 1.6048 1.6048 1.3295 1.3295 1.1735 1.1460 1.1460 0.6840 0.6840 0.8314 0.8314 0.8387 0.8387 0.7150 0.7150 0.5833 0.5833 0.3823 0.3823 0.5081 0.5081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.88259126 -Hartree energ DENC = -22114.70011961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22514156 PAW double counting = 18929.46242235 -18785.00862771 entropy T*S EENTRO = 0.06489531 eigenvalues EBANDS = -2143.86987429 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70186553 eV energy without entropy = -383.76676084 energy(sigma->0) = -383.72349730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2401283E-03 (-0.2239275E-05) number of electron 183.9999952 magnetization augmentation part 6.1562132 magnetization Broyden mixing: rms(total) = 0.12429E-02 rms(broyden)= 0.12411E-02 rms(prec ) = 0.13904E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4472 8.0494 4.5933 2.5465 2.5465 1.5615 1.5615 1.5638 1.5638 0.6841 0.6841 1.2493 1.1013 1.1013 0.9067 0.9067 0.9125 0.9125 0.7437 0.7437 0.7466 0.5834 0.5834 0.3823 0.3823 0.5078 0.5078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.88259126 -Hartree energ DENC = -22114.69533348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22463873 PAW double counting = 18929.00225594 -18784.54844086 entropy T*S EENTRO = 0.06494788 eigenvalues EBANDS = -2143.87447072 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70210566 eV energy without entropy = -383.76705354 energy(sigma->0) = -383.72375495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3634210E-03 (-0.3080136E-05) number of electron 183.9999952 magnetization augmentation part 6.1562723 magnetization Broyden mixing: rms(total) = 0.75485E-03 rms(broyden)= 0.75246E-03 rms(prec ) = 0.82575E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4303 8.1033 4.6479 2.5467 2.5467 1.6904 1.6904 1.5475 1.5475 1.2768 0.6840 0.6840 1.1041 1.1041 0.8754 0.8754 0.8733 0.8733 0.7931 0.7931 0.7064 0.7064 0.5833 0.5833 0.3823 0.3823 0.5080 0.5080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.88259126 -Hartree energ DENC = -22114.69418967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22357378 PAW double counting = 18928.64865338 -18784.19485618 entropy T*S EENTRO = 0.06490037 eigenvalues EBANDS = -2143.87484762 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70246908 eV energy without entropy = -383.76736945 energy(sigma->0) = -383.72410254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.5696983E-04 (-0.7830187E-06) number of electron 183.9999952 magnetization augmentation part 6.1562503 magnetization Broyden mixing: rms(total) = 0.10334E-02 rms(broyden)= 0.10325E-02 rms(prec ) = 0.11612E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4292 8.1741 4.6617 2.5482 2.5482 1.8279 1.8279 1.4937 1.4937 0.6841 0.6841 1.1521 1.1521 0.9464 0.9464 0.9196 0.9196 0.9802 0.9802 0.8863 0.7733 0.7354 0.7354 0.5834 0.5834 0.3823 0.3823 0.5078 0.5078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.88259126 -Hartree energ DENC = -22114.72969358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22384791 PAW double counting = 18928.82951994 -18784.37575037 entropy T*S EENTRO = 0.06486332 eigenvalues EBANDS = -2143.83961013 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70252605 eV energy without entropy = -383.76738937 energy(sigma->0) = -383.72414716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.8020023E-04 (-0.4363547E-06) number of electron 183.9999952 magnetization augmentation part 6.1562439 magnetization Broyden mixing: rms(total) = 0.84960E-03 rms(broyden)= 0.84948E-03 rms(prec ) = 0.95722E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4816 8.3384 5.2092 2.9473 2.5110 2.0292 2.0292 1.6264 1.6264 1.1647 1.1647 0.6841 0.6841 0.9755 0.9755 1.0952 1.0952 0.9314 0.9314 0.9748 0.7674 0.7674 0.7459 0.7459 0.5834 0.5834 0.3823 0.3823 0.5079 0.5079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.88259126 -Hartree energ DENC = -22114.73897290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22394778 PAW double counting = 18928.75671468 -18784.30295341 entropy T*S EENTRO = 0.06489538 eigenvalues EBANDS = -2143.83053464 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70260625 eV energy without entropy = -383.76750163 energy(sigma->0) = -383.72423804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.9478041E-04 (-0.1707084E-05) number of electron 183.9999952 magnetization augmentation part 6.1562686 magnetization Broyden mixing: rms(total) = 0.26339E-03 rms(broyden)= 0.25670E-03 rms(prec ) = 0.28389E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4949 8.5423 5.5225 3.1026 2.4704 2.1875 2.1875 1.5904 1.5904 1.3201 1.3201 0.6841 0.6841 0.9468 0.9468 1.1220 1.1220 0.9028 0.9028 0.8597 0.8597 0.7784 0.7784 0.7390 0.7390 0.5834 0.5834 0.3823 0.3823 0.5079 0.5079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.88259126 -Hartree energ DENC = -22114.72079022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22382495 PAW double counting = 18928.60215928 -18784.14836097 entropy T*S EENTRO = 0.06495325 eigenvalues EBANDS = -2143.84878418 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70270103 eV energy without entropy = -383.76765428 energy(sigma->0) = -383.72435211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2697227E-04 (-0.3915767E-06) number of electron 183.9999952 magnetization augmentation part 6.1562811 magnetization Broyden mixing: rms(total) = 0.26880E-03 rms(broyden)= 0.26807E-03 rms(prec ) = 0.28956E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4608 8.5509 5.5666 3.1257 2.4539 2.1288 2.1288 1.5913 1.5913 1.3816 1.3816 0.6841 0.6841 0.9580 0.9580 1.1174 1.1174 0.8994 0.8994 0.8469 0.8469 0.7628 0.7628 0.5834 0.5834 0.7015 0.7015 0.3823 0.3823 0.5079 0.5079 0.4980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.88259126 -Hartree energ DENC = -22114.73010026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22380974 PAW double counting = 18928.62463147 -18784.17080143 entropy T*S EENTRO = 0.06494099 eigenvalues EBANDS = -2143.83950536 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70272800 eV energy without entropy = -383.76766899 energy(sigma->0) = -383.72437500 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) :-0.5203286E-05 (-0.6807568E-07) number of electron 183.9999952 magnetization augmentation part 6.1562811 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.88259126 -Hartree energ DENC = -22114.73269016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22382003 PAW double counting = 18928.65014653 -18784.19632829 entropy T*S EENTRO = 0.06493263 eigenvalues EBANDS = -2143.83691081 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70273321 eV energy without entropy = -383.76766583 energy(sigma->0) = -383.72437742 -------------------------------------------------------------------------------------------------------- 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 -57.1477 2 -57.1763 3 -57.3012 4 -57.9510 5 -57.8558 6 -58.2777 7 -92.8041 8 -92.8865 9 -93.1943 10 -93.0480 11 -93.0213 12 -93.5763 13 -93.8521 14 -93.3571 15 -93.0462 16 -93.0476 17 -79.0326 18 -79.6988 19 -79.8240 20 -79.4584 21 -80.0548 22 -80.1014 23 -80.8054 24 -80.5375 25 -72.2352 26 -72.4269 27 -72.5914 28 -72.1163 29 -72.4712 30 -72.5453 31 -41.2636 32 -41.1775 33 -43.1613 34 -41.0071 35 -40.9768 36 -41.0337 37 -41.1363 38 -41.1310 39 -41.1320 40 -44.1454 41 -43.6788 42 -39.9476 43 -39.8627 44 -40.0548 45 -40.0375 46 -39.9648 47 -40.0353 48 -43.1199 49 -43.1366 50 -43.2524 51 -43.2665 52 -42.0504 53 -41.9751 54 -43.9486 55 -41.6481 56 -41.6065 57 -41.6928 58 -42.0912 59 -42.0625 60 -42.0395 61 -45.1061 62 -44.9568 63 -40.1273 64 -40.0764 65 -40.1138 66 -40.0666 67 -40.0080 68 -39.9683 69 -43.2375 70 -43.2079 71 -43.2345 72 -43.2512 E-fermi : -5.4341 XC(G=0): -1.0338 alpha+bet 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-------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4797.65818 5322.41179 5647.80017 1916.83749 943.32672 -2166.95415 Hartree 6554.23122 7398.01972 8162.48691 1643.99311 771.87890 -1987.36015 E(xc) -723.03095 -723.79830 -724.97959 0.69167 0.40842 -0.18687 Local -13286.10598-14697.67196-15846.33196 -3533.61839 -1687.99346 4159.12326 n-local -65.12343 -62.97188 -66.55794 0.89305 0.51696 0.51700 augment 8.17163 9.78904 13.55863 -1.46911 -1.09155 -0.15991 Kinetic 2690.02963 2730.13380 2789.70943 -27.05473 -26.81244 -4.76857 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.4069471 -11.3250391 -11.5516092 0.2730815 0.2335513 0.2106203 in kB -2.0306613 -2.0160801 -2.0564140 0.0486139 0.0415767 0.0374946 external PRESSURE = -2.0343852 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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-.508E+01 -.946E+02 -.685E+00 -.375E+00 0.717E+01 -.100E-03 -.138E-04 0.439E-03 0.586E+02 -.442E+01 0.620E+02 -.634E+02 0.769E+01 -.663E+02 0.478E+01 -.327E+01 0.430E+01 0.146E-03 -.103E-03 0.121E-03 -.319E+02 0.783E+02 0.510E+02 0.356E+02 -.835E+02 -.545E+02 -.367E+01 0.509E+01 0.355E+01 -.185E-03 0.206E-03 0.101E-03 ----------------------------------------------------------------------------------------------- -.102E+03 -.613E+02 0.611E+01 0.448E-12 -.711E-13 0.149E-12 0.102E+03 0.614E+02 -.612E+01 0.242E-02 -.768E-02 -.107E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.85767 11.12518 6.19833 -0.005691 -0.024910 0.029683 10.72636 8.88779 8.37998 -0.069598 0.024013 -0.039130 13.64329 9.73356 5.91303 -0.049928 0.022907 0.005551 18.86806 12.72811 5.24551 0.003362 0.032722 0.014766 17.90594 10.83924 7.53019 0.002598 0.002789 0.021639 19.24302 14.83882 7.55117 -0.001054 0.009106 0.012465 10.15634 10.59237 7.85863 0.283970 0.065076 0.060629 12.70961 11.34067 6.13201 -0.079345 0.008495 0.020756 6.99402 10.64522 8.37446 0.229964 0.176458 -0.104616 5.73139 8.92001 10.49675 0.042954 -0.040822 0.089634 6.42218 7.73260 7.75958 0.036256 -0.075511 0.008255 17.57909 11.47772 5.80783 -0.053283 -0.029264 -0.060395 18.69894 14.49882 5.79354 -0.012241 -0.037412 -0.010791 17.40554 8.98150 3.70634 0.045197 -0.103838 0.003871 16.47302 6.29266 4.70448 0.093666 0.119927 0.080571 19.41870 6.91155 4.73092 0.087262 0.039794 -0.093867 10.55252 11.72747 8.99958 -0.053752 -0.041399 -0.028707 8.51083 10.55742 7.75422 -0.360602 -0.014285 0.046285 13.09331 12.04195 7.61740 0.016850 -0.018170 -0.031995 13.09368 12.37309 4.88510 -0.001130 -0.011862 0.022272 16.06983 12.19623 5.72538 0.057076 0.049345 0.001530 17.59795 10.18749 4.79939 -0.006324 0.100411 0.074347 17.05261 14.79420 5.62024 0.003635 0.017058 0.004420 19.53394 15.48399 4.74592 -0.001672 0.008272 -0.005095 6.40582 9.08581 8.88628 -0.028492 -0.065739 -0.004586 6.24044 8.15816 6.10447 -0.042550 0.016589 -0.008238 4.21874 9.70073 10.79957 -0.016786 0.005513 -0.028402 17.78119 7.41831 4.35138 -0.098545 -0.013643 -0.032706 20.65046 7.83483 3.96344 -0.021310 -0.002713 0.042329 15.75348 5.42924 3.39990 0.003828 0.011029 -0.016339 10.55642 10.41016 5.41448 0.010703 -0.004116 -0.019236 10.38818 12.09180 5.94390 0.015040 0.002167 -0.008191 11.44806 12.09525 8.85521 0.003821 -0.003754 -0.005025 10.46439 8.11631 7.63972 0.012156 -0.016605 0.011079 10.25429 8.61185 9.33539 0.001815 -0.011988 0.004728 11.81581 8.86354 8.52932 0.011833 -0.003365 0.003265 14.72238 9.92913 5.86604 0.041550 -0.016002 0.003977 13.35480 9.25036 4.96805 -0.010524 -0.031994 -0.015373 13.45767 9.02439 6.73111 -0.018590 -0.024526 0.019180 14.01685 12.33071 7.70866 0.010137 -0.023905 0.005070 14.05409 12.41690 4.71756 0.001208 -0.057281 -0.006451 6.94443 11.53182 9.57751 -0.010004 -0.016312 -0.004102 6.12987 11.21043 7.29863 -0.009913 -0.016951 0.009717 5.53054 7.45754 10.71198 0.001032 0.022693 -0.008924 6.67827 9.50354 11.48843 -0.006922 -0.003730 -0.024293 7.72126 7.00083 7.84727 -0.021526 0.018095 0.004905 5.29468 6.83790 8.15887 0.005216 0.026463 -0.007330 7.04982 8.44847 5.56269 0.024658 0.006615 -0.016178 5.39945 8.62329 5.77063 0.007854 0.000463 -0.001344 4.19558 10.69259 11.02519 0.000384 0.011107 0.002871 3.37760 9.42526 10.29657 0.004592 0.003300 0.008592 19.86944 12.36157 5.52740 0.018663 -0.004996 -0.000873 18.84554 12.74414 4.14118 -0.005596 -0.002844 -0.011961 16.14062 13.17738 5.65313 0.055569 0.018225 0.014408 18.86960 10.30813 7.57084 -0.006442 0.000099 0.007094 17.12313 10.12840 7.83536 -0.010530 0.006592 -0.003085 17.93387 11.64966 8.27444 -0.009431 0.002511 -0.003498 19.08540 15.89454 7.82408 0.000004 -0.005765 0.000143 20.31081 14.61103 7.69204 -0.001828 -0.002917 -0.001097 18.67372 14.22795 8.26786 -0.002117 -0.000923 -0.002757 16.73985 15.71171 5.57731 -0.005936 -0.010336 0.001037 20.06903 16.19925 5.12216 -0.000386 0.001847 -0.003020 15.97718 8.94221 3.27578 -0.023586 -0.001671 -0.009156 18.28267 9.30204 2.54445 -0.003669 0.004429 -0.006975 17.07168 5.27865 5.62155 -0.013223 -0.024384 0.000578 15.37017 7.05237 5.35273 -0.029827 -0.017476 -0.001409 19.69655 7.03368 6.19300 0.000209 0.003390 0.020173 19.53175 5.48360 4.30891 -0.009449 -0.010026 0.007099 21.04687 8.65204 4.41831 -0.016485 -0.010895 -0.012210 20.73882 7.89523 2.95269 -0.003240 -0.002917 0.018327 15.09071 5.89622 2.78611 -0.029305 0.004543 -0.018816 16.27787 4.72210 2.89172 0.017771 -0.036795 -0.025074 ----------------------------------------------------------------------------------- total drift: 0.032799 0.029095 -0.023195 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.7027332057 eV energy without entropy= -383.7676658344 energy(sigma->0) = -383.72437742 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.670 1.494 0.013 2.177 2 0.672 1.505 0.017 2.194 3 0.672 1.507 0.017 2.197 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 0.334 1.958 8 0.673 0.958 0.314 1.945 9 0.673 0.964 0.274 1.911 10 0.679 0.982 0.235 1.896 11 0.680 0.981 0.236 1.897 12 0.664 0.955 0.332 1.952 13 0.672 0.959 0.317 1.948 14 0.671 0.966 0.279 1.916 15 0.679 0.983 0.236 1.898 16 0.678 0.979 0.239 1.896 17 1.244 2.949 0.011 4.203 18 1.233 2.979 0.004 4.216 19 1.244 2.944 0.010 4.198 20 1.247 2.940 0.011 4.197 21 1.244 2.945 0.010 4.199 22 1.230 2.990 0.004 4.224 23 1.241 2.954 0.010 4.205 24 1.245 2.945 0.010 4.200 25 0.977 2.188 0.006 3.171 26 0.962 2.240 0.014 3.215 27 0.965 2.230 0.014 3.209 28 0.974 2.197 0.006 3.177 29 0.958 2.245 0.014 3.217 30 0.964 2.235 0.014 3.213 31 0.160 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 0.164 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 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.151 0.001 0.000 0.152 47 0.151 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 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.153 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 3.03 91.90 total amount of memory used by VASP MPI-rank0 1508461. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7983. 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): 329.249 User time (sec): 323.004 System time (sec): 6.245 Elapsed time (sec): 329.496 Maximum memory used (kb): 2946392. Average memory used (kb): N/A Minor page faults: 271234 Major page faults: 0 Voluntary context switches: 4890