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 04:12:00 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.362 0.556 0.413- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.357 0.444 0.559- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.454 0.486 0.394- 39 1.10 37 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- 17 1.65 18 1.66 2 1.87 1 1.88 8 0.423 0.567 0.409- 20 1.66 19 1.69 1 1.86 3 1.87 9 0.233 0.533 0.558- 43 1.49 42 1.50 18 1.63 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 1.63 21 1.67 5 1.87 4 1.88 13 0.623 0.725 0.386- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.580 0.449 0.247- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.549 0.315 0.314- 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 1.65 18 0.284 0.528 0.517- 9 1.63 7 1.66 19 0.437 0.602 0.508- 40 0.97 8 1.69 20 0.437 0.618 0.326- 41 0.98 8 1.66 21 0.536 0.611 0.382- 54 0.99 12 1.67 22 0.586 0.510 0.320- 12 1.63 14 1.64 23 0.568 0.740 0.375- 61 0.97 13 1.68 24 0.651 0.774 0.316- 62 0.97 13 1.66 25 0.214 0.455 0.592- 9 1.75 10 1.76 11 1.76 26 0.208 0.408 0.407- 49 1.02 48 1.02 11 1.72 27 0.141 0.485 0.720- 51 1.02 50 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 1.01 70 1.02 16 1.72 30 0.525 0.272 0.227- 71 1.02 72 1.02 15 1.72 31 0.352 0.520 0.361- 1 1.10 32 0.346 0.605 0.396- 1 1.10 33 0.382 0.605 0.590- 17 0.98 34 0.349 0.406 0.509- 2 1.10 35 0.342 0.431 0.622- 2 1.10 36 0.394 0.443 0.569- 2 1.10 37 0.491 0.496 0.391- 3 1.10 38 0.445 0.462 0.331- 3 1.10 39 0.448 0.451 0.449- 3 1.10 40 0.467 0.616 0.514- 19 0.97 41 0.469 0.619 0.314- 20 0.98 42 0.232 0.577 0.638- 9 1.50 43 0.204 0.561 0.487- 9 1.49 44 0.185 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 0.423 0.371- 26 1.02 49 0.180 0.431 0.385- 26 1.02 50 0.140 0.535 0.735- 27 1.02 51 0.113 0.471 0.687- 27 1.02 52 0.663 0.618 0.368- 4 1.10 53 0.628 0.637 0.276- 4 1.11 54 0.539 0.660 0.377- 21 0.99 55 0.629 0.515 0.505- 5 1.10 56 0.570 0.507 0.522- 5 1.10 57 0.598 0.583 0.552- 5 1.10 58 0.636 0.795 0.522- 6 1.10 59 0.677 0.730 0.513- 6 1.10 60 0.622 0.711 0.551- 6 1.10 61 0.558 0.785 0.372- 23 0.97 62 0.669 0.810 0.341- 24 0.97 63 0.533 0.447 0.218- 14 1.49 64 0.609 0.465 0.170- 14 1.49 65 0.569 0.264 0.375- 15 1.49 66 0.512 0.352 0.357- 15 1.49 67 0.657 0.352 0.413- 16 1.49 68 0.651 0.274 0.287- 16 1.49 69 0.702 0.433 0.295- 29 1.01 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) 0.361895480 0.556208730 0.413197690 0.357402960 0.444490050 0.558599460 0.454487600 0.486283240 0.394367590 0.629086490 0.636358830 0.349690760 0.596658980 0.542027960 0.502082740 0.641379990 0.741811460 0.503467440 0.338637730 0.529799320 0.523906360 0.423479000 0.566767000 0.409048460 0.233296500 0.532680760 0.558103950 0.191234930 0.446220840 0.699746020 0.214144280 0.386818570 0.517146900 0.585943030 0.574010920 0.387118430 0.623344390 0.724865270 0.386228490 0.580093640 0.448989030 0.247183920 0.549083700 0.314527740 0.313547450 0.647254310 0.345610440 0.315424690 0.351813180 0.586461540 0.599870840 0.283503050 0.528454350 0.516722040 0.436526700 0.601612000 0.508027940 0.436559500 0.618230320 0.326034480 0.536100160 0.611108890 0.381692600 0.586265780 0.509621070 0.320095740 0.568461590 0.739718380 0.374876380 0.651008160 0.774251230 0.316302120 0.213712400 0.454564660 0.592259370 0.208048260 0.407892310 0.406677000 0.140789500 0.485227940 0.720004390 0.592669310 0.370925590 0.290276470 0.688228600 0.391881620 0.264186110 0.525222430 0.271502990 0.226511200 0.351947030 0.520445180 0.360885020 0.346396990 0.604592760 0.396095190 0.381739530 0.604732020 0.590389310 0.348780260 0.405886490 0.509259280 0.341697760 0.430608630 0.622275550 0.393743520 0.443261300 0.568672970 0.490561770 0.495810000 0.391475130 0.444936450 0.461924370 0.331376620 0.448144570 0.450913860 0.449017020 0.467426510 0.615573060 0.513901670 0.468537200 0.618988800 0.314072160 0.231554230 0.576907230 0.638490300 0.204261000 0.560763610 0.486525950 0.184526750 0.373124360 0.714041030 0.222796400 0.475372170 0.765818390 0.257395330 0.350130150 0.523024360 0.176492180 0.342324640 0.543883840 0.235093410 0.422673270 0.370775720 0.180108390 0.431446070 0.384677750 0.140002160 0.534862080 0.734906110 0.112757720 0.471389190 0.686606590 0.662527420 0.618086940 0.368220850 0.628130810 0.637125660 0.276052770 0.539153970 0.660152700 0.377342100 0.628731370 0.515350590 0.505174980 0.570458150 0.506600260 0.522275150 0.597511570 0.582605520 0.551617140 0.636118170 0.794580690 0.521670610 0.676958580 0.730357320 0.512899680 0.622348570 0.711245630 0.551147620 0.557791650 0.785426830 0.371849040 0.668898820 0.809934590 0.341300180 0.532501010 0.446883520 0.218332440 0.609346660 0.465064280 0.169787720 0.568987250 0.263775950 0.374726550 0.512247940 0.352389980 0.356795610 0.656537330 0.351720770 0.412897380 0.651119980 0.274218450 0.287272050 0.701658870 0.432522160 0.294500900 0.691206620 0.394764820 0.196782040 0.502855710 0.294557470 0.185740370 0.542601070 0.235919890 0.192599460 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) 0.36189548 0.55620873 0.41319769 0.35740296 0.44449005 0.55859946 0.45448760 0.48628324 0.39436759 0.62908649 0.63635883 0.34969076 0.59665898 0.54202796 0.50208274 0.64137999 0.74181146 0.50346744 0.33863773 0.52979932 0.52390636 0.42347900 0.56676700 0.40904846 0.23329650 0.53268076 0.55810395 0.19123493 0.44622084 0.69974602 0.21414428 0.38681857 0.51714690 0.58594303 0.57401092 0.38711843 0.62334439 0.72486527 0.38622849 0.58009364 0.44898903 0.24718392 0.54908370 0.31452774 0.31354745 0.64725431 0.34561044 0.31542469 0.35181318 0.58646154 0.59987084 0.28350305 0.52845435 0.51672204 0.43652670 0.60161200 0.50802794 0.43655950 0.61823032 0.32603448 0.53610016 0.61110889 0.38169260 0.58626578 0.50962107 0.32009574 0.56846159 0.73971838 0.37487638 0.65100816 0.77425123 0.31630212 0.21371240 0.45456466 0.59225937 0.20804826 0.40789231 0.40667700 0.14078950 0.48522794 0.72000439 0.59266931 0.37092559 0.29027647 0.68822860 0.39188162 0.26418611 0.52522243 0.27150299 0.22651120 0.35194703 0.52044518 0.36088502 0.34639699 0.60459276 0.39609519 0.38173953 0.60473202 0.59038931 0.34878026 0.40588649 0.50925928 0.34169776 0.43060863 0.62227555 0.39374352 0.44326130 0.56867297 0.49056177 0.49581000 0.39147513 0.44493645 0.46192437 0.33137662 0.44814457 0.45091386 0.44901702 0.46742651 0.61557306 0.51390167 0.46853720 0.61898880 0.31407216 0.23155423 0.57690723 0.63849030 0.20426100 0.56076361 0.48652595 0.18452675 0.37312436 0.71404103 0.22279640 0.47537217 0.76581839 0.25739533 0.35013015 0.52302436 0.17649218 0.34232464 0.54388384 0.23509341 0.42267327 0.37077572 0.18010839 0.43144607 0.38467775 0.14000216 0.53486208 0.73490611 0.11275772 0.47138919 0.68660659 0.66252742 0.61808694 0.36822085 0.62813081 0.63712566 0.27605277 0.53915397 0.66015270 0.37734210 0.62873137 0.51535059 0.50517498 0.57045815 0.50660026 0.52227515 0.59751157 0.58260552 0.55161714 0.63611817 0.79458069 0.52167061 0.67695858 0.73035732 0.51289968 0.62234857 0.71124563 0.55114762 0.55779165 0.78542683 0.37184904 0.66889882 0.80993459 0.34130018 0.53250101 0.44688352 0.21833244 0.60934666 0.46506428 0.16978772 0.56898725 0.26377595 0.37472655 0.51224794 0.35238998 0.35679561 0.65653733 0.35172077 0.41289738 0.65111998 0.27421845 0.28727205 0.70165887 0.43252216 0.29450090 0.69120662 0.39476482 0.19678204 0.50285571 0.29455747 0.18574037 0.54260107 0.23591989 0.19259946 position of ions in cartesian coordinates (Angst): 10.85686440 11.12417460 6.19796535 10.72208880 8.88980100 8.37899190 13.63462800 9.72566480 5.91551385 18.87259470 12.72717660 5.24536140 17.89976940 10.84055920 7.53124110 19.24139970 14.83622920 7.55201160 10.15913190 10.59598640 7.85859540 12.70437000 11.33534000 6.13572690 6.99889500 10.65361520 8.37155925 5.73704790 8.92441680 10.49619030 6.42432840 7.73637140 7.75720350 17.57829090 11.48021840 5.80677645 18.70033170 14.49730540 5.79342735 17.40280920 8.97978060 3.70775880 16.47251100 6.29055480 4.70321175 19.41762930 6.91220880 4.73137035 10.55439540 11.72923080 8.99806260 8.50509150 10.56908700 7.75083060 13.09580100 12.03224000 7.62041910 13.09678500 12.36460640 4.89051720 16.08300480 12.22217780 5.72538900 17.58797340 10.19242140 4.80143610 17.05384770 14.79436760 5.62314570 19.53024480 15.48502460 4.74453180 6.41137200 9.09129320 8.88389055 6.24144780 8.15784620 6.10015500 4.22368500 9.70455880 10.80006585 17.78007930 7.41851180 4.35414705 20.64685800 7.83763240 3.96279165 15.75667290 5.43005980 3.39766800 10.55841090 10.40890360 5.41327530 10.39190970 12.09185520 5.94142785 11.45218590 12.09464040 8.85583965 10.46340780 8.11772980 7.63888920 10.25093280 8.61217260 9.33413325 11.81230560 8.86522600 8.53009455 14.71685310 9.91620000 5.87212695 13.34809350 9.23848740 4.97064930 13.44433710 9.01827720 6.73525530 14.02279530 12.31146120 7.70852505 14.05611600 12.37977600 4.71108240 6.94662690 11.53814460 9.57735450 6.12783000 11.21527220 7.29788925 5.53580250 7.46248720 10.71061545 6.68389200 9.50744340 11.48727585 7.72185990 7.00260300 7.84536540 5.29476540 6.84649280 8.15825760 7.05280230 8.45346540 5.56163580 5.40325170 8.62892140 5.77016625 4.20006480 10.69724160 11.02359165 3.38273160 9.42778380 10.29909885 19.87582260 12.36173880 5.52331275 18.84392430 12.74251320 4.14079155 16.17461910 13.20305400 5.66013150 18.86194110 10.30701180 7.57762470 17.11374450 10.13200520 7.83412725 17.92534710 11.65211040 8.27425710 19.08354510 15.89161380 7.82505915 20.30875740 14.60714640 7.69349520 18.67045710 14.22491260 8.26721430 16.73374950 15.70853660 5.57773560 20.06696460 16.19869180 5.11950270 15.97503030 8.93767040 3.27498660 18.28039980 9.30128560 2.54681580 17.06961750 5.27551900 5.62089825 15.36743820 7.04779960 5.35193415 19.69611990 7.03441540 6.19346070 19.53359940 5.48436900 4.30908075 21.04976610 8.65044320 4.41751350 20.73619860 7.89529640 2.95173060 15.08567130 5.89114940 2.78610555 16.27803210 4.71839780 2.88899190 -------------------------------------------------------------------------------------------------------- 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 1508455. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. 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 2387 Maximum index for augmentation-charges 4245 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 322 total energy-change (2. order) : 0.1510453E+04 (-0.4352775E+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 = 15775.51676905 -Hartree energ DENC = -21293.33829810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93985831 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01994037 eigenvalues EBANDS = -1041.53506250 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1510.45315932 eV energy without entropy = 1510.43321894 energy(sigma->0) = 1510.44651253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1256057E+04 (-0.1178478E+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 = 15775.51676905 -Hartree energ DENC = -21293.33829810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93985831 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02560808 eigenvalues EBANDS = -2297.59807250 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 254.39581702 eV energy without entropy = 254.37020894 energy(sigma->0) = 254.38728100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.6089091E+03 (-0.6047694E+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 = 15775.51676905 -Hartree energ DENC = -21293.33829810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93985831 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02645682 eigenvalues EBANDS = -2906.50802573 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.51328746 eV energy without entropy = -354.53974429 energy(sigma->0) = -354.52210640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7863601E+02 (-0.7831172E+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 = 15775.51676905 -Hartree energ DENC = -21293.33829810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93985831 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03349129 eigenvalues EBANDS = -2985.15106806 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.14929532 eV energy without entropy = -433.18278661 energy(sigma->0) = -433.16045909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1864057E+01 (-0.1860745E+01) number of electron 184.0000032 magnetization augmentation part 8.2855828 magnetization Broyden mixing: rms(total) = 0.42593E+01 rms(broyden)= 0.42568E+01 rms(prec ) = 0.44188E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15775.51676905 -Hartree energ DENC = -21293.33829810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93985831 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03375392 eigenvalues EBANDS = -2987.01538808 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.01335272 eV energy without entropy = -435.04710664 energy(sigma->0) = -435.02460402 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4582024E+02 (-0.1485704E+02) number of electron 184.0000026 magnetization augmentation part 6.4057022 magnetization Broyden mixing: rms(total) = 0.20797E+01 rms(broyden)= 0.20789E+01 rms(prec ) = 0.21173E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1531 1.1531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15775.51676905 -Hartree energ DENC = -21718.79557061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.22656457 PAW double counting = 10128.57423591 -9983.07696159 entropy T*S EENTRO = 0.04270444 eigenvalues EBANDS = -2535.92256003 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.19311267 eV energy without entropy = -389.23581711 energy(sigma->0) = -389.20734748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3452649E+01 (-0.1255420E+01) number of electron 184.0000026 magnetization augmentation part 6.1083508 magnetization Broyden mixing: rms(total) = 0.10364E+01 rms(broyden)= 0.10362E+01 rms(prec ) = 0.10611E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2912 1.2912 1.2912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15775.51676905 -Hartree energ DENC = -21859.25085431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.44648183 PAW double counting = 15053.99186162 -14909.23366604 entropy T*S EENTRO = 0.04737638 eigenvalues EBANDS = -2399.50013793 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.74046380 eV energy without entropy = -385.78784018 energy(sigma->0) = -385.75625593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1416565E+01 (-0.2081686E+00) number of electron 184.0000026 magnetization augmentation part 6.2062437 magnetization Broyden mixing: rms(total) = 0.42017E+00 rms(broyden)= 0.42012E+00 rms(prec ) = 0.43875E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4888 2.3047 1.0808 1.0808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15775.51676905 -Hartree energ DENC = -21930.11636086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.38737065 PAW double counting = 17260.38575479 -17115.84421544 entropy T*S EENTRO = 0.03459521 eigenvalues EBANDS = -2330.92951822 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.32389923 eV energy without entropy = -384.35849444 energy(sigma->0) = -384.33543097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5509577E+00 (-0.8449679E-01) number of electron 184.0000026 magnetization augmentation part 6.1758170 magnetization Broyden mixing: rms(total) = 0.13457E+00 rms(broyden)= 0.13423E+00 rms(prec ) = 0.15414E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3005 2.3123 1.0629 1.0629 0.7640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15775.51676905 -Hartree energ DENC = -22014.37288040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.68940365 PAW double counting = 18965.73043080 -18821.50379035 entropy T*S EENTRO = 0.04465180 eigenvalues EBANDS = -2250.11923163 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.77294150 eV energy without entropy = -383.81759330 energy(sigma->0) = -383.78782543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 380 total energy-change (2. order) : 0.4406411E-01 (-0.5529660E-01) number of electron 184.0000026 magnetization augmentation part 6.1665210 magnetization Broyden mixing: rms(total) = 0.82621E-01 rms(broyden)= 0.82325E-01 rms(prec ) = 0.98981E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2359 2.2778 1.3458 1.0138 1.0138 0.5283 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15775.51676905 -Hartree energ DENC = -22027.85254884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.02548415 PAW double counting = 19003.46249159 -18859.20584114 entropy T*S EENTRO = 0.03609648 eigenvalues EBANDS = -2236.95303427 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72887739 eV energy without entropy = -383.76497387 energy(sigma->0) = -383.74090955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.2946660E-01 (-0.2791384E-02) number of electron 184.0000026 magnetization augmentation part 6.1653646 magnetization Broyden mixing: rms(total) = 0.66207E-01 rms(broyden)= 0.66149E-01 rms(prec ) = 0.81393E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2802 2.0382 2.0382 1.0731 1.0731 0.7293 0.7293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15775.51676905 -Hartree energ DENC = -22041.79641892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.28133354 PAW double counting = 19006.50549594 -18862.19352549 entropy T*S EENTRO = 0.04200593 eigenvalues EBANDS = -2223.29677643 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69941079 eV energy without entropy = -383.74141672 energy(sigma->0) = -383.71341277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.2526182E-01 (-0.1215595E-01) number of electron 184.0000026 magnetization augmentation part 6.1613262 magnetization Broyden mixing: rms(total) = 0.77136E-01 rms(broyden)= 0.76904E-01 rms(prec ) = 0.90939E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2032 2.1276 2.1276 1.1243 1.1243 0.9574 0.6262 0.3349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15775.51676905 -Hartree energ DENC = -22062.04975090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.64067465 PAW double counting = 18990.28987955 -18845.92143212 entropy T*S EENTRO = 0.04386740 eigenvalues EBANDS = -2203.43586219 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67414897 eV energy without entropy = -383.71801637 energy(sigma->0) = -383.68877144 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.4893093E-02 (-0.1706472E-01) number of electron 184.0000026 magnetization augmentation part 6.1617397 magnetization Broyden mixing: rms(total) = 0.76941E-01 rms(broyden)= 0.76701E-01 rms(prec ) = 0.86849E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2013 2.4557 2.4557 1.1315 1.1315 0.9577 0.6074 0.6074 0.2631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15775.51676905 -Hartree energ DENC = -22069.80827219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.77537324 PAW double counting = 18988.32266139 -18843.93739115 entropy T*S EENTRO = 0.04337442 eigenvalues EBANDS = -2195.82347622 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66925588 eV energy without entropy = -383.71263030 energy(sigma->0) = -383.68371402 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.8922564E-02 (-0.8699216E-02) number of electron 184.0000026 magnetization augmentation part 6.1618726 magnetization Broyden mixing: rms(total) = 0.40326E-01 rms(broyden)= 0.39910E-01 rms(prec ) = 0.48276E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1763 2.5481 2.5481 1.0810 1.0810 0.9713 0.9713 0.5431 0.5431 0.2995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15775.51676905 -Hartree energ DENC = -22080.88841844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.93198288 PAW double counting = 18975.42895625 -18831.01121560 entropy T*S EENTRO = 0.04530566 eigenvalues EBANDS = -2184.92541870 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66033331 eV energy without entropy = -383.70563897 energy(sigma->0) = -383.67543520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2323021E-02 (-0.1849368E-02) number of electron 184.0000026 magnetization augmentation part 6.1597616 magnetization Broyden mixing: rms(total) = 0.18551E-01 rms(broyden)= 0.18450E-01 rms(prec ) = 0.26696E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2717 3.3807 2.5370 1.1766 1.1766 1.0355 1.0355 1.0290 0.5222 0.5222 0.3015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15775.51676905 -Hartree energ DENC = -22087.84731290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.02887160 PAW double counting = 18969.59618152 -18825.17303742 entropy T*S EENTRO = 0.04318447 eigenvalues EBANDS = -2178.06901825 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66265634 eV energy without entropy = -383.70584081 energy(sigma->0) = -383.67705116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8241796E-02 (-0.8707619E-03) number of electron 184.0000026 magnetization augmentation part 6.1590419 magnetization Broyden mixing: rms(total) = 0.13039E-01 rms(broyden)= 0.13004E-01 rms(prec ) = 0.17763E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2749 3.6134 2.4793 1.5096 1.1746 1.1746 0.9040 0.9040 0.9324 0.5163 0.5163 0.2995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15775.51676905 -Hartree energ DENC = -22102.25825813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18772678 PAW double counting = 18946.04601656 -18801.60212475 entropy T*S EENTRO = 0.04380826 eigenvalues EBANDS = -2163.84654151 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67089813 eV energy without entropy = -383.71470639 energy(sigma->0) = -383.68550089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.8630188E-02 (-0.4060067E-03) number of electron 184.0000026 magnetization augmentation part 6.1576535 magnetization Broyden mixing: rms(total) = 0.96120E-02 rms(broyden)= 0.96047E-02 rms(prec ) = 0.12982E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2947 3.9437 2.4518 1.7791 1.0491 1.0491 1.1522 1.1522 0.9800 0.5256 0.5256 0.6278 0.2998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15775.51676905 -Hartree energ DENC = -22107.44318985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23054916 PAW double counting = 18944.77326583 -18800.33162129 entropy T*S EENTRO = 0.04441530 eigenvalues EBANDS = -2158.71142210 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67952832 eV energy without entropy = -383.72394362 energy(sigma->0) = -383.69433342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1094960E-01 (-0.3624392E-03) number of electron 184.0000026 magnetization augmentation part 6.1578568 magnetization Broyden mixing: rms(total) = 0.14239E-01 rms(broyden)= 0.14193E-01 rms(prec ) = 0.16370E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4269 5.1608 2.5036 2.5036 1.1904 1.1904 1.0945 1.0945 0.9739 0.7493 0.7493 0.5199 0.5199 0.2999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15775.51676905 -Hartree energ DENC = -22112.52078456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24742451 PAW double counting = 18939.18193014 -18794.73778871 entropy T*S EENTRO = 0.04465273 eigenvalues EBANDS = -2153.66438668 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69047792 eV energy without entropy = -383.73513065 energy(sigma->0) = -383.70536216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.8871893E-02 (-0.2389456E-03) number of electron 184.0000026 magnetization augmentation part 6.1580281 magnetization Broyden mixing: rms(total) = 0.60135E-02 rms(broyden)= 0.59853E-02 rms(prec ) = 0.71133E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4866 6.0061 2.7812 2.4360 1.3288 1.1607 1.1607 1.0559 1.0559 0.8423 0.8423 0.8034 0.5198 0.5198 0.2999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15775.51676905 -Hartree energ DENC = -22117.03802331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26149532 PAW double counting = 18937.29000940 -18792.84460308 entropy T*S EENTRO = 0.04519175 eigenvalues EBANDS = -2149.17189453 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69934981 eV energy without entropy = -383.74454156 energy(sigma->0) = -383.71441373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.5770488E-02 (-0.9478328E-04) number of electron 184.0000026 magnetization augmentation part 6.1579065 magnetization Broyden mixing: rms(total) = 0.33696E-02 rms(broyden)= 0.33468E-02 rms(prec ) = 0.40446E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4876 6.2471 2.9519 2.4447 1.4353 1.2010 1.2010 1.0892 1.0892 0.8378 0.8378 0.8193 0.8193 0.5199 0.5199 0.2999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15775.51676905 -Hartree energ DENC = -22118.46360743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25723377 PAW double counting = 18937.31171348 -18792.86595582 entropy T*S EENTRO = 0.04545800 eigenvalues EBANDS = -2147.74843694 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70512030 eV energy without entropy = -383.75057830 energy(sigma->0) = -383.72027296 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.3742297E-02 (-0.1786535E-04) number of electron 184.0000026 magnetization augmentation part 6.1576722 magnetization Broyden mixing: rms(total) = 0.22613E-02 rms(broyden)= 0.22573E-02 rms(prec ) = 0.28082E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5348 6.9253 3.2173 2.4061 1.6568 1.3569 1.1874 1.0707 1.0707 0.9085 0.9085 0.8741 0.8741 0.7609 0.5199 0.5199 0.2999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15775.51676905 -Hartree energ DENC = -22118.96297838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25301848 PAW double counting = 18941.03980802 -18796.59403769 entropy T*S EENTRO = 0.04559166 eigenvalues EBANDS = -2147.24873933 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70886260 eV energy without entropy = -383.75445426 energy(sigma->0) = -383.72405982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3159814E-02 (-0.1254408E-04) number of electron 184.0000026 magnetization augmentation part 6.1576240 magnetization Broyden mixing: rms(total) = 0.14455E-02 rms(broyden)= 0.14449E-02 rms(prec ) = 0.18457E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6553 7.8177 3.8521 2.4867 2.4867 1.2621 1.2621 0.9879 0.9879 0.9728 0.9728 1.0371 1.0371 0.8185 0.8185 0.5199 0.5199 0.2999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15775.51676905 -Hartree energ DENC = -22119.46309187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24889803 PAW double counting = 18942.98423223 -18798.53786406 entropy T*S EENTRO = 0.04577617 eigenvalues EBANDS = -2146.74844754 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71202241 eV energy without entropy = -383.75779858 energy(sigma->0) = -383.72728113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2917113E-02 (-0.2355270E-04) number of electron 184.0000026 magnetization augmentation part 6.1576155 magnetization Broyden mixing: rms(total) = 0.87020E-03 rms(broyden)= 0.86675E-03 rms(prec ) = 0.10669E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6657 8.0437 4.2333 2.5120 2.5120 1.3409 1.3409 1.0412 1.0412 1.1490 0.9296 0.9296 0.9966 0.9966 0.7883 0.7883 0.5199 0.5199 0.2999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15775.51676905 -Hartree energ DENC = -22119.72990067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24277818 PAW double counting = 18944.48326125 -18800.03631159 entropy T*S EENTRO = 0.04606894 eigenvalues EBANDS = -2146.47931027 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71493952 eV energy without entropy = -383.76100846 energy(sigma->0) = -383.73029584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6228609E-03 (-0.4946304E-05) number of electron 184.0000026 magnetization augmentation part 6.1574901 magnetization Broyden mixing: rms(total) = 0.73654E-03 rms(broyden)= 0.73480E-03 rms(prec ) = 0.86973E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6035 8.0610 4.2650 2.5196 2.5196 1.4051 1.4051 1.0424 1.0424 0.9301 0.9301 1.0359 0.9815 0.9815 0.7939 0.7939 0.5199 0.5199 0.2999 0.4203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15775.51676905 -Hartree energ DENC = -22119.80022644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24207015 PAW double counting = 18944.35595310 -18799.90920532 entropy T*S EENTRO = 0.04628443 eigenvalues EBANDS = -2146.40891295 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71556238 eV energy without entropy = -383.76184682 energy(sigma->0) = -383.73099053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) :-0.1245700E-03 (-0.3076856E-06) number of electron 184.0000026 magnetization augmentation part 6.1575022 magnetization Broyden mixing: rms(total) = 0.60080E-03 rms(broyden)= 0.60069E-03 rms(prec ) = 0.73657E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6777 8.3066 4.6584 2.6201 2.6201 1.6279 1.6279 1.1153 1.1153 1.2039 1.0383 1.0383 0.9210 0.9210 0.9042 0.9042 0.7958 0.7958 0.5199 0.5199 0.2999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15775.51676905 -Hartree energ DENC = -22119.81436906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24166608 PAW double counting = 18944.01465648 -18799.56782517 entropy T*S EENTRO = 0.04633215 eigenvalues EBANDS = -2146.39462208 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71568695 eV energy without entropy = -383.76201910 energy(sigma->0) = -383.73113100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4633442E-03 (-0.2013283E-05) number of electron 184.0000026 magnetization augmentation part 6.1575394 magnetization Broyden mixing: rms(total) = 0.50461E-03 rms(broyden)= 0.50275E-03 rms(prec ) = 0.60886E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6747 8.5027 5.0260 2.8900 2.4986 2.2948 1.0678 1.0678 1.1677 1.1677 1.1914 1.1914 1.0245 0.8845 0.8845 0.2999 0.5199 0.5199 0.7443 0.7443 0.7408 0.7408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15775.51676905 -Hartree energ DENC = -22119.86879607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24080832 PAW double counting = 18943.01649214 -18798.56956018 entropy T*S EENTRO = 0.04664025 eigenvalues EBANDS = -2146.34020940 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71615030 eV energy without entropy = -383.76279055 energy(sigma->0) = -383.73169705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.9963206E-04 (-0.1040066E-05) number of electron 184.0000026 magnetization augmentation part 6.1575492 magnetization Broyden mixing: rms(total) = 0.46674E-03 rms(broyden)= 0.46593E-03 rms(prec ) = 0.56431E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5997 8.5022 5.0281 2.8889 2.4963 2.3006 1.1910 1.1910 1.1682 1.1682 1.0670 1.0670 1.0227 0.8838 0.8838 0.2999 0.5199 0.5199 0.7380 0.7380 0.7421 0.7421 0.0344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15775.51676905 -Hartree energ DENC = -22119.89507056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24069248 PAW double counting = 18942.84031130 -18798.39342336 entropy T*S EENTRO = 0.04679891 eigenvalues EBANDS = -2146.31403335 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71624993 eV energy without entropy = -383.76304884 energy(sigma->0) = -383.73184957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.1893703E-05 (-0.2528149E-06) number of electron 184.0000026 magnetization augmentation part 6.1575492 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15775.51676905 -Hartree energ DENC = -22119.89629583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24070598 PAW double counting = 18942.84837246 -18798.40148965 entropy T*S EENTRO = 0.04680677 eigenvalues EBANDS = -2146.31282620 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71625182 eV energy without entropy = -383.76305859 energy(sigma->0) = -383.73185408 -------------------------------------------------------------------------------------------------------- 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 -57.2351 2 -57.2713 3 -57.3496 4 -57.9622 5 -57.8664 6 -58.2913 7 -92.9153 8 -92.9326 9 -93.1375 10 -92.9733 11 -92.9451 12 -93.5731 13 -93.8722 14 -93.3999 15 -93.0147 16 -93.1190 17 -79.2094 18 -79.7139 19 -79.8870 20 -79.4924 21 -80.0362 22 -80.1335 23 -80.8402 24 -80.5531 25 -72.1303 26 -72.3326 27 -72.4967 28 -72.1565 29 -72.6024 30 -72.3896 31 -41.3500 32 -41.2673 33 -43.2946 34 -41.0908 35 -41.0535 36 -41.1089 37 -41.1703 38 -41.1613 39 -41.1680 40 -44.1968 41 -43.6976 42 -39.9030 43 -39.8138 44 -39.9908 45 -39.9772 46 -39.9059 47 -39.9614 48 -43.0274 49 -43.0617 50 -43.1667 51 -43.1914 52 -42.0586 53 -41.9865 54 -43.9033 55 -41.6581 56 -41.6183 57 -41.7026 58 -42.1058 59 -42.0765 60 -42.0537 61 -45.1457 62 -44.9810 63 -40.1536 64 -40.1204 65 -40.0907 66 -40.0541 67 -40.0638 68 -40.0563 69 -43.3601 70 -43.3135 71 -43.1017 72 -43.1147 E-fermi : -5.3432 XC(G=0): -1.0408 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.3619 2.00000 2 -24.8280 2.00000 3 -24.5538 2.00000 4 -24.3836 2.00000 5 -24.0327 2.00000 6 -23.9821 2.00000 7 -23.7711 2.00000 8 -23.4474 2.00000 9 -20.7834 2.00000 10 -20.6579 2.00000 11 -20.5305 2.00000 12 -20.4795 2.00000 13 -19.7972 2.00000 14 -19.6814 2.00000 15 -17.5777 2.00000 16 -17.0994 2.00000 17 -16.8046 2.00000 18 -16.6968 2.00000 19 -16.3162 2.00000 20 -16.0046 2.00000 21 -14.1393 2.00000 22 -13.7506 2.00000 23 -13.5177 2.00000 24 -12.9974 2.00000 25 -12.9152 2.00000 26 -12.9014 2.00000 27 -12.7173 2.00000 28 -12.5748 2.00000 29 -12.2401 2.00000 30 -12.0389 2.00000 31 -11.7593 2.00000 32 -11.7120 2.00000 33 -11.6050 2.00000 34 -11.5291 2.00000 35 -11.4842 2.00000 36 -11.4493 2.00000 37 -10.8980 2.00000 38 -10.5291 2.00000 39 -10.4766 2.00000 40 -10.3500 2.00000 41 -10.1419 2.00000 42 -10.0281 2.00000 43 -9.8522 2.00000 44 -9.7923 2.00000 45 -9.7383 2.00000 46 -9.7306 2.00000 47 -9.6539 2.00000 48 -9.5974 2.00000 49 -9.4749 2.00000 50 -9.4573 2.00000 51 -9.3586 2.00000 52 -9.2412 2.00000 53 -9.1565 2.00000 54 -9.1148 2.00000 55 -9.0215 2.00000 56 -8.9477 2.00000 57 -8.8283 2.00000 58 -8.7769 2.00000 59 -8.7547 2.00000 60 -8.5633 2.00000 61 -8.5430 2.00000 62 -8.4950 2.00000 63 -8.3798 2.00000 64 -8.2772 2.00000 65 -8.2324 2.00000 66 -8.1979 2.00000 67 -8.0698 2.00000 68 -7.8841 2.00000 69 -7.8275 2.00000 70 -7.7096 2.00000 71 -7.5633 2.00000 72 -7.5157 2.00000 73 -7.4767 2.00000 74 -7.4161 2.00000 75 -7.3590 2.00000 76 -7.2624 2.00000 77 -7.1848 2.00000 78 -7.1617 2.00000 79 -7.0125 2.00000 80 -6.9571 2.00000 81 -6.7813 2.00000 82 -6.6023 2.00000 83 -6.4724 2.00000 84 -6.4105 2.00000 85 -6.2725 2.00000 86 -6.2359 2.00000 87 -6.2002 2.00000 88 -5.7545 2.01328 89 -5.7398 2.01689 90 -5.5482 2.05500 91 -5.5265 2.02818 92 -5.4743 1.88665 93 -1.0535 -0.00000 94 -0.5920 -0.00000 95 -0.4465 -0.00000 96 -0.3677 -0.00000 97 -0.3339 -0.00000 98 -0.2117 -0.00000 99 -0.1160 -0.00000 100 0.1027 0.00000 101 0.1404 0.00000 102 0.1604 0.00000 103 0.2068 0.00000 104 0.2884 0.00000 105 0.3398 0.00000 106 0.3750 0.00000 107 0.4203 0.00000 108 0.4587 0.00000 109 0.4896 0.00000 110 0.5192 0.00000 111 0.5570 0.00000 112 0.5959 0.00000 113 0.6211 0.00000 114 0.6403 0.00000 115 0.7147 0.00000 116 0.7242 0.00000 117 0.7429 0.00000 118 0.7766 0.00000 119 0.8124 0.00000 120 0.8746 0.00000 121 0.8825 0.00000 122 0.9291 0.00000 123 0.9359 0.00000 124 0.9592 0.00000 125 0.9945 0.00000 126 1.0256 0.00000 127 1.0463 0.00000 128 1.0640 0.00000 129 1.0875 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 10.159 13.508 0.001 -0.003 -0.001 -0.002 0.009 0.005 13.508 17.961 0.001 -0.004 -0.002 -0.003 0.012 0.006 0.001 0.001 -4.298 -0.002 0.001 8.411 0.004 -0.002 -0.003 -0.004 -0.002 -4.293 -0.002 0.004 8.402 0.004 -0.001 -0.002 0.001 -0.002 -4.292 -0.002 0.004 8.399 -0.002 -0.003 8.411 0.004 -0.002 -18.592 -0.008 0.004 0.009 0.012 0.004 8.402 0.004 -0.008 -18.575 -0.007 0.005 0.006 -0.002 0.004 8.399 0.004 -0.007 -18.570 total augmentation occupancy for first ion, spin component: 1 7.272 -3.083 0.059 -0.173 -0.108 0.008 -0.027 -0.017 -3.083 1.332 -0.042 0.139 0.082 -0.004 0.015 0.009 0.059 -0.042 1.593 -0.002 0.001 0.139 0.005 -0.003 -0.173 0.139 -0.002 1.598 -0.007 0.005 0.129 0.003 -0.108 0.082 0.001 -0.007 1.601 -0.003 0.003 0.126 0.008 -0.004 0.139 0.005 -0.003 0.012 0.001 -0.000 -0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.001 -0.017 0.009 -0.003 0.003 0.126 -0.000 0.001 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4794.32250 5328.96722 5652.21465 1917.28683 945.63960 -2169.65237 Hartree 6550.29144 7403.38409 8166.37149 1647.57577 773.44761 -1987.91003 E(xc) -723.04803 -723.80312 -725.00275 0.69405 0.41238 -0.19050 Local -13278.50837-14709.69561-15854.98783 -3538.77218 -1691.63309 4162.18526 n-local -65.09553 -62.98625 -66.43741 0.64190 0.57368 0.49263 augment 8.16841 9.81540 13.55084 -1.38104 -1.09962 -0.15557 Kinetic 2689.94454 2730.26803 2789.83953 -25.55148 -27.14968 -4.75456 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.1622905 -11.2874683 -11.6887280 0.4938480 0.1908830 0.0148540 in kB -1.9871076 -2.0093918 -2.0808239 0.0879147 0.0339809 0.0026443 external PRESSURE = -2.0257744 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.112E+03 -.291E+02 0.113E+03 -.111E+03 0.285E+02 -.110E+03 -.148E+01 0.645E+00 -.299E+01 -.177E-02 -.113E-02 -.281E-02 -.314E+01 0.156E+03 -.741E+02 0.203E+01 -.153E+03 0.732E+02 0.112E+01 -.290E+01 0.893E+00 -.269E-02 -.383E-02 0.878E-03 0.161E+02 0.130E+03 0.262E+02 -.176E+02 -.128E+03 -.257E+02 0.148E+01 -.257E+01 -.473E+00 0.196E-02 -.232E-02 -.184E-02 -.180E+03 -.208E+02 0.534E+02 0.177E+03 0.210E+02 -.512E+02 0.293E+01 -.193E+00 -.219E+01 -.278E-03 0.365E-05 -.445E-03 -.106E+03 0.479E+02 -.174E+03 0.106E+03 -.471E+02 0.171E+03 0.665E+00 -.882E+00 0.280E+01 0.250E-03 -.629E-03 0.957E-03 -.121E+03 -.956E+02 -.137E+03 0.120E+03 0.949E+02 0.134E+03 0.915E+00 0.670E+00 0.267E+01 0.936E-04 0.113E-03 0.566E-03 0.330E+02 0.288E+02 -.179E+00 -.292E+02 -.300E+02 0.271E-03 -.393E+01 0.109E+01 0.142E+00 -.570E-02 -.292E-02 -.998E-03 0.660E+02 0.176E+02 0.471E+02 -.664E+02 -.205E+02 -.485E+02 0.401E+00 0.284E+01 0.129E+01 0.190E-02 -.101E-02 -.234E-02 0.173E+03 -.139E+03 -.229E+02 -.175E+03 0.141E+03 0.237E+02 0.196E+01 -.209E+01 -.755E+00 -.521E-02 -.499E-02 0.930E-03 0.597E+02 0.711E+02 -.137E+03 -.592E+02 -.721E+02 0.139E+03 -.421E+00 0.954E+00 -.231E+01 -.175E-03 -.376E-03 -.206E-02 0.873E+02 0.178E+03 0.132E+01 -.872E+02 -.180E+03 -.238E+01 -.621E-01 0.215E+01 0.107E+01 -.253E-02 0.153E-02 -.389E-03 -.122E+03 -.117E+02 -.474E+02 0.123E+03 0.132E+02 0.502E+02 -.182E+01 -.136E+01 -.274E+01 0.321E-03 -.938E-03 -.527E-03 -.125E+03 -.761E+02 -.328E+02 0.127E+03 0.745E+02 0.350E+02 -.216E+01 0.158E+01 -.226E+01 0.459E-03 0.344E-03 -.635E-03 -.154E+02 0.356E+02 0.188E+03 0.142E+02 -.370E+02 -.192E+03 0.127E+01 0.143E+01 0.356E+01 -.275E-02 -.823E-03 -.806E-03 0.286E+02 0.138E+03 -.672E+02 -.304E+02 -.139E+03 0.688E+02 0.179E+01 0.114E+01 -.164E+01 -.291E-02 -.280E-02 -.300E-02 -.144E+03 0.155E+03 -.509E+02 0.146E+03 -.156E+03 0.518E+02 -.170E+01 0.102E+01 -.974E+00 -.497E-02 -.180E-02 0.131E-02 0.876E+02 -.199E+03 -.275E+03 -.114E+03 0.207E+03 0.302E+03 0.266E+02 -.752E+01 -.266E+02 -.381E-02 -.131E-02 0.154E-02 0.167E+03 -.657E+02 0.677E+02 -.167E+03 0.641E+02 -.822E+02 0.623E+00 0.157E+01 0.145E+02 -.117E-01 -.522E-02 0.299E-03 -.538E+01 -.162E+03 -.225E+03 -.239E+02 0.162E+03 0.245E+03 0.293E+02 -.950E+00 -.202E+02 0.401E-02 -.194E-03 -.963E-03 0.133E+03 -.215E+03 0.258E+03 -.164E+03 0.234E+03 -.274E+03 0.304E+02 -.184E+02 0.159E+02 0.216E-02 -.145E-03 -.343E-02 0.873E+02 -.764E+02 0.113E+02 -.116E+03 0.546E+02 -.102E+02 0.284E+02 0.218E+02 -.108E+01 0.256E-02 -.199E-03 -.127E-02 -.123E+03 0.548E+02 0.953E+02 0.127E+03 -.569E+02 -.940E+02 -.374E+01 0.205E+01 -.136E+01 -.189E-02 -.212E-03 -.100E-02 0.104E+03 -.241E+03 0.301E+02 -.118E+03 0.211E+03 -.321E+02 0.139E+02 0.299E+02 0.200E+01 0.454E-03 0.642E-03 -.763E-03 -.218E+03 -.208E+03 0.188E+03 0.212E+03 0.196E+03 -.224E+03 0.632E+01 0.114E+02 0.358E+02 -.264E-04 0.628E-03 -.123E-02 0.128E+03 0.525E+02 -.528E+02 -.128E+03 -.535E+02 0.532E+02 -.707E+00 0.931E+00 -.374E+00 -.408E-02 -.236E-02 -.393E-03 0.141E+03 0.104E+03 0.162E+03 -.142E+03 -.119E+03 -.160E+03 0.133E+01 0.150E+02 -.133E+01 -.206E-02 -.121E-02 0.156E-02 0.191E+03 -.201E+02 -.108E+03 -.187E+03 0.111E+02 0.119E+03 -.415E+01 0.897E+01 -.112E+02 0.208E-02 -.112E-02 -.142E-02 -.693E+02 0.130E+03 0.332E+02 0.695E+02 -.131E+03 -.337E+02 -.208E+00 0.882E+00 0.520E+00 -.661E-02 -.261E-02 -.941E-03 -.251E+03 0.585E+02 0.565E+02 0.254E+03 -.698E+02 -.514E+02 -.309E+01 0.113E+02 -.513E+01 -.276E-02 0.127E-03 -.442E-03 0.669E+02 0.180E+03 0.823E+02 -.724E+02 -.184E+03 -.693E+02 0.550E+01 0.437E+01 -.130E+02 -.248E-02 -.155E-02 -.567E-03 0.402E+02 0.367E+02 0.704E+02 -.417E+02 -.400E+02 -.742E+02 0.146E+01 0.338E+01 0.377E+01 -.806E-03 -.854E-03 -.103E-02 0.530E+02 -.708E+02 0.391E+02 -.553E+02 0.755E+02 -.404E+02 0.224E+01 -.463E+01 0.127E+01 -.891E-03 0.416E-03 -.722E-03 -.593E+02 -.629E+02 -.347E+02 0.666E+02 0.660E+02 0.337E+02 -.737E+01 -.313E+01 0.101E+01 0.118E-02 0.560E-03 0.204E-03 0.140E+02 0.759E+02 0.288E+02 -.153E+02 -.798E+02 -.324E+02 0.126E+01 0.381E+01 0.358E+01 -.106E-02 -.116E-02 -.503E-03 0.191E+02 0.455E+02 -.698E+02 -.214E+02 -.469E+02 0.745E+02 0.228E+01 0.138E+01 -.467E+01 -.132E-02 -.866E-03 0.981E-03 -.507E+02 0.378E+02 -.325E+02 0.560E+02 -.379E+02 0.333E+02 -.530E+01 0.156E+00 -.780E+00 0.540E-03 -.755E-03 0.299E-03 -.387E+02 0.212E+02 0.222E+00 0.440E+02 -.203E+02 -.452E+00 -.531E+01 -.917E+00 0.237E+00 0.486E-03 -.484E-03 -.340E-03 0.253E+02 0.503E+02 0.623E+02 -.267E+02 -.528E+02 -.669E+02 0.135E+01 0.240E+01 0.460E+01 0.328E-03 -.679E-03 -.710E-03 0.591E+01 0.670E+02 -.418E+02 -.682E+01 -.705E+02 0.458E+02 0.904E+00 0.350E+01 -.400E+01 0.517E-03 -.692E-03 -.264E-03 -.800E+02 -.490E+02 -.469E+02 0.878E+02 0.514E+02 0.478E+02 -.782E+01 -.244E+01 -.915E+00 0.115E-02 0.142E-03 0.616E-04 -.601E+02 -.301E+02 0.564E+02 0.681E+02 0.304E+02 -.580E+02 -.798E+01 -.265E+00 0.164E+01 0.481E-03 -.560E-04 -.621E-03 0.262E+02 -.494E+02 -.381E+02 -.262E+02 0.513E+02 0.406E+02 0.543E-01 -.185E+01 -.245E+01 -.110E-02 -.977E-03 0.153E-03 0.539E+02 -.400E+02 0.319E+02 -.557E+02 0.412E+02 -.341E+02 0.179E+01 -.117E+01 0.223E+01 -.653E-03 -.105E-02 0.214E-03 0.224E+02 0.527E+02 -.278E+02 -.228E+02 -.558E+02 0.282E+02 0.423E+00 0.304E+01 -.492E+00 0.105E-03 0.573E-03 -.413E-03 -.717E+01 -.629E+01 -.515E+02 0.916E+01 0.749E+01 0.536E+02 -.199E+01 -.120E+01 -.209E+01 -.685E-03 -.433E-03 -.378E-03 -.124E+02 0.555E+02 -.192E+01 0.151E+02 -.570E+02 0.211E+01 -.267E+01 0.153E+01 -.191E+00 -.144E-02 0.288E-03 -.136E-03 0.478E+02 0.503E+02 -.468E+01 -.501E+02 -.522E+02 0.548E+01 0.231E+01 0.187E+01 -.807E+00 0.379E-03 0.764E-03 -.183E-03 -.310E+02 -.297E+01 0.685E+02 0.367E+02 0.496E+01 -.723E+02 -.574E+01 -.200E+01 0.385E+01 -.164E-02 -.613E-03 0.870E-03 0.880E+02 -.226E+02 0.490E+02 -.940E+02 0.259E+02 -.514E+02 0.597E+01 -.326E+01 0.239E+01 0.773E-03 -.667E-03 0.747E-03 0.333E+02 -.793E+02 -.320E+02 -.335E+02 0.863E+02 0.337E+02 0.169E+00 -.699E+01 -.169E+01 0.293E-03 -.585E-03 -.237E-03 0.929E+02 0.175E+02 0.230E+02 -.989E+02 -.195E+02 -.265E+02 0.598E+01 0.201E+01 0.346E+01 0.686E-03 -.788E-04 -.182E-03 -.974E+02 0.148E+02 -.724E+01 0.102E+03 -.166E+02 0.851E+01 -.480E+01 0.177E+01 -.128E+01 -.981E-04 0.806E-04 0.350E-04 -.358E+02 -.919E+01 0.829E+02 0.357E+02 0.924E+01 -.882E+02 0.898E-01 -.415E-01 0.529E+01 -.168E-03 0.479E-04 -.264E-03 0.144E+02 -.925E+02 0.932E+01 -.139E+02 0.100E+03 -.984E+01 -.513E+00 -.776E+01 0.524E+00 0.280E-03 0.265E-03 -.236E-03 -.773E+02 0.369E+02 -.386E+02 0.819E+02 -.396E+02 0.389E+02 -.467E+01 0.264E+01 -.272E+00 -.932E-04 -.877E-04 0.326E-03 0.174E+02 0.488E+02 -.562E+02 -.212E+02 -.523E+02 0.577E+02 0.383E+01 0.349E+01 -.152E+01 0.164E-03 -.245E-03 0.195E-03 -.234E+02 -.310E+02 -.767E+02 0.235E+02 0.350E+02 0.803E+02 -.118E+00 -.390E+01 -.367E+01 0.119E-03 -.158E-03 0.218E-03 -.142E+02 -.763E+02 -.408E+02 0.134E+02 0.814E+02 0.422E+02 0.762E+00 -.511E+01 -.140E+01 -.448E-05 0.150E-03 0.128E-03 -.856E+02 -.584E+01 -.329E+02 0.908E+02 0.473E+01 0.336E+02 -.522E+01 0.112E+01 -.753E+00 0.119E-03 -.161E-04 0.155E-03 0.206E+01 0.631E+01 -.703E+02 -.484E+01 -.928E+01 0.738E+02 0.278E+01 0.296E+01 -.355E+01 0.948E-05 -.926E-04 0.229E-03 0.430E+02 -.122E+03 0.824E+01 -.460E+02 0.130E+03 -.869E+01 0.295E+01 -.778E+01 0.449E+00 -.162E-04 0.393E-03 -.123E-03 -.814E+02 -.959E+02 -.179E+02 0.861E+02 0.102E+03 0.209E+02 -.470E+01 -.620E+01 -.298E+01 -.139E-03 -.158E-03 -.294E-03 0.336E+02 0.775E+01 0.468E+02 -.365E+02 -.780E+01 -.477E+02 0.296E+01 0.472E-01 0.907E+00 -.265E-03 -.544E-03 -.457E-03 -.319E+02 -.574E+01 0.640E+02 0.337E+02 0.642E+01 -.664E+02 -.182E+01 -.667E+00 0.242E+01 -.832E-03 0.895E-04 -.519E-03 -.137E+02 0.543E+02 -.348E+02 0.148E+02 -.564E+02 0.367E+02 -.117E+01 0.211E+01 -.191E+01 -.842E-03 -.195E-03 -.430E-03 0.307E+02 0.202E+02 -.223E+02 -.330E+02 -.186E+02 0.237E+02 0.233E+01 -.157E+01 -.138E+01 0.806E-04 -.834E-03 -.650E-03 -.375E+02 0.237E+02 -.495E+02 0.381E+02 -.234E+02 0.525E+02 -.568E+00 -.223E+00 -.301E+01 -.643E-03 -.259E-03 0.810E-03 -.325E+02 0.596E+02 0.879E+01 0.328E+02 -.625E+02 -.963E+01 -.275E+00 0.294E+01 0.848E+00 -.935E-03 -.709E-03 -.382E-04 -.753E+02 -.487E+02 -.252E+02 0.783E+02 0.545E+02 0.285E+02 -.295E+01 -.575E+01 -.328E+01 0.244E-03 0.932E-03 0.553E-03 -.472E+02 0.562E+01 0.874E+02 0.479E+02 -.526E+01 -.946E+02 -.690E+00 -.355E+00 0.718E+01 -.284E-03 0.286E-04 -.138E-02 0.590E+02 -.398E+01 0.617E+02 -.637E+02 0.716E+01 -.659E+02 0.481E+01 -.320E+01 0.425E+01 0.645E-03 -.661E-03 0.504E-03 -.316E+02 0.784E+02 0.509E+02 0.352E+02 -.834E+02 -.544E+02 -.361E+01 0.508E+01 0.352E+01 -.105E-02 0.841E-03 0.485E-03 ----------------------------------------------------------------------------------------------- -.103E+03 -.595E+02 0.519E+01 0.128E-12 0.313E-12 0.298E-12 0.103E+03 0.596E+02 -.520E+01 -.545E-01 -.447E-01 -.232E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.85686 11.12417 6.19797 -0.026717 -0.010692 0.022466 10.72209 8.88980 8.37899 0.004545 0.000569 0.008968 13.63463 9.72566 5.91551 -0.017669 -0.005516 0.013063 18.87259 12.72718 5.24536 0.004692 0.013007 0.002128 17.89977 10.84056 7.53124 -0.002147 0.002516 0.006874 19.24140 14.83623 7.55201 0.004340 -0.000046 0.004217 10.15913 10.59599 7.85860 -0.086269 -0.014023 -0.036990 12.70437 11.33534 6.13573 0.055682 -0.023640 -0.028036 6.99890 10.65362 8.37156 -0.098885 0.086970 0.027784 5.73705 8.92442 10.49619 0.020637 -0.007845 0.009497 6.42433 7.73637 7.75720 0.008832 -0.009092 0.009048 17.57829 11.48022 5.80678 -0.000646 0.056530 0.036280 18.70033 14.49731 5.79343 -0.001699 -0.011165 -0.005611 17.40281 8.97978 3.70776 0.015216 -0.010626 0.057248 16.47251 6.29055 4.70321 0.001494 0.004102 -0.020249 19.41763 6.91221 4.73137 0.011581 0.029984 -0.024135 10.55440 11.72923 8.99806 0.006130 0.016880 0.015008 8.50509 10.56909 7.75083 0.195374 -0.006369 -0.035383 13.09580 12.03224 7.62042 -0.004666 -0.012050 -0.006510 13.09679 12.36461 4.89052 -0.001838 -0.015276 0.001323 16.08300 12.22218 5.72539 0.000880 -0.019924 0.004571 17.58797 10.19242 4.80144 -0.015781 -0.071214 -0.070323 17.05385 14.79437 5.62315 0.012135 -0.008736 0.001306 19.53024 15.48502 4.74453 -0.013296 -0.018518 -0.012998 6.41137 9.09129 8.88389 -0.018612 -0.039311 0.006941 6.24145 8.15785 6.10016 0.049451 0.003147 -0.005050 4.22368 9.70456 10.80007 0.025215 0.022177 0.005672 17.78008 7.41851 4.35415 -0.006226 0.030001 -0.002978 20.64686 7.83763 3.96279 -0.013465 -0.027897 -0.026217 15.75667 5.43006 3.39767 -0.010725 -0.028285 -0.056552 10.55841 10.40890 5.41328 -0.001873 -0.003740 -0.000661 10.39191 12.09186 5.94143 -0.006551 0.008012 -0.005738 11.45219 12.09464 8.85584 -0.002353 -0.005870 0.001655 10.46341 8.11773 7.63889 -0.007580 -0.003205 -0.008159 10.25093 8.61217 9.33413 -0.010130 -0.001476 0.003824 11.81231 8.86523 8.53009 -0.013110 0.002068 -0.000202 14.71685 9.91620 5.87213 -0.015760 -0.021132 0.006739 13.34809 9.23849 4.97065 -0.003743 -0.005210 0.014884 13.44434 9.01828 6.73526 -0.005069 -0.014920 -0.000581 14.02280 12.31146 7.70853 0.003778 -0.014908 0.004176 14.05612 12.37978 4.71108 0.014817 -0.014822 0.003111 6.94663 11.53814 9.57735 -0.004041 -0.013539 -0.017551 6.12783 11.21527 7.29789 0.002508 -0.007041 0.018697 5.53580 7.46249 10.71062 0.004612 0.009458 -0.005249 6.68389 9.50744 11.48728 0.001037 0.000431 -0.010865 7.72186 7.00260 7.84537 -0.010294 0.007832 0.001127 5.29477 6.84649 8.15826 0.000548 0.008868 -0.002120 7.05280 8.45347 5.56164 -0.022871 -0.008216 0.013119 5.40325 8.62892 5.77017 -0.024658 0.017629 -0.012627 4.20006 10.69724 11.02359 0.002872 -0.006566 -0.003135 3.38273 9.42778 10.29910 -0.018868 -0.006168 -0.009629 19.87582 12.36174 5.52331 0.005502 0.003070 -0.003175 18.84392 12.74251 4.14079 0.005484 0.002107 -0.004635 16.17462 13.20305 5.66013 -0.001238 0.026155 -0.002093 18.86194 10.30701 7.57762 -0.010143 0.003853 0.004232 17.11374 10.13201 7.83413 -0.007119 0.007300 -0.003659 17.92535 11.65211 8.27426 -0.005479 0.002857 -0.000414 19.08355 15.89161 7.82506 0.002252 0.000525 0.002655 20.30876 14.60715 7.69350 0.000521 0.000254 0.005647 18.67046 14.22491 8.26721 0.000977 0.000517 -0.006980 16.73375 15.70854 5.57774 0.000506 0.013256 -0.000054 20.06696 16.19869 5.11950 0.021441 0.032046 0.010264 15.97503 8.93767 3.27499 -0.013976 0.002642 -0.003170 18.28040 9.30129 2.54682 0.003214 0.010970 -0.001688 17.06962 5.27552 5.62090 0.005753 -0.005714 0.005664 15.36744 7.04780 5.35193 -0.007848 0.002043 0.003982 19.69612 7.03442 6.19346 0.005612 0.002289 0.012572 19.53360 5.48437 4.30908 -0.002126 -0.003832 0.000504 21.04977 8.65044 4.41751 0.011253 0.022133 0.009572 20.73620 7.89530 2.95173 -0.004482 0.003930 0.024700 15.08567 5.89115 2.78611 0.031361 -0.019255 0.029096 16.27803 4.71840 2.88899 -0.022300 0.039712 0.024801 ----------------------------------------------------------------------------------- total drift: 0.037219 0.025786 -0.030650 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.7162518241 eV energy without entropy= -383.7630585945 energy(sigma->0) = -383.73185408 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.496 0.013 2.180 2 0.672 1.504 0.017 2.194 3 0.672 1.505 0.017 2.194 4 0.671 1.493 0.013 2.178 5 0.672 1.505 0.017 2.194 6 0.671 1.505 0.017 2.193 7 0.667 0.956 0.331 1.954 8 0.673 0.961 0.316 1.950 9 0.673 0.967 0.277 1.918 10 0.679 0.981 0.235 1.895 11 0.680 0.980 0.236 1.895 12 0.664 0.957 0.335 1.957 13 0.672 0.959 0.317 1.948 14 0.671 0.964 0.277 1.912 15 0.678 0.983 0.237 1.898 16 0.679 0.979 0.239 1.897 17 1.245 2.947 0.011 4.202 18 1.233 2.980 0.004 4.217 19 1.244 2.945 0.010 4.198 20 1.247 2.940 0.011 4.198 21 1.244 2.947 0.010 4.200 22 1.230 2.990 0.004 4.224 23 1.240 2.957 0.010 4.206 24 1.245 2.945 0.010 4.201 25 0.976 2.187 0.006 3.169 26 0.962 2.239 0.014 3.215 27 0.965 2.231 0.014 3.209 28 0.974 2.197 0.006 3.177 29 0.959 2.245 0.014 3.217 30 0.962 2.237 0.014 3.213 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.164 36 0.162 0.002 0.000 0.164 37 0.162 0.002 0.000 0.164 38 0.161 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 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.151 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.160 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.146 0.006 0.000 0.152 55 0.161 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.153 64 0.152 0.001 0.000 0.153 65 0.152 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 0.160 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.08 55.79 3.04 91.91 total amount of memory used by VASP MPI-rank0 1508455. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. 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): 297.853 User time (sec): 292.867 System time (sec): 4.986 Elapsed time (sec): 298.171 Maximum memory used (kb): 2856620. Average memory used (kb): N/A Minor page faults: 219026 Major page faults: 0 Voluntary context switches: 4708