vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.28 23:42:51 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 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 NPAR = 3 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 0.202 0.529 0.306- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.254 0.399 0.257- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.561 0.579 0.508- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.608 0.774 0.507- 58 1.10 60 1.10 59 1.10 13 1.87 7 0.256 0.492 0.264- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.618 0.573 0.459- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.655 0.723 0.462- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.584 0.319 0.385- 65 1.49 66 1.49 30 1.73 28 1.75 16 0.579 0.365 0.580- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.269 0.525 0.166- 33 0.98 7 1.65 18 0.296 0.512 0.335- 9 1.65 7 1.65 19 0.180 0.563 0.130- 40 0.97 8 1.68 20 0.120 0.599 0.252- 41 0.97 8 1.67 21 0.616 0.581 0.349- 54 0.98 12 1.65 22 0.638 0.498 0.483- 14 1.64 12 1.65 23 0.651 0.713 0.352- 61 0.97 13 1.68 24 0.703 0.765 0.478- 62 0.97 13 1.67 25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76 26 0.333 0.462 0.550- 49 1.02 48 1.02 11 1.73 27 0.459 0.557 0.347- 50 1.02 51 1.02 10 1.73 28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76 29 0.614 0.383 0.667- 69 1.02 70 1.02 16 1.72 30 0.619 0.256 0.348- 72 1.02 71 1.02 15 1.73 31 0.191 0.501 0.364- 1 1.10 32 0.210 0.580 0.330- 1 1.10 33 0.244 0.545 0.135- 17 0.98 34 0.249 0.376 0.323- 2 1.10 35 0.286 0.380 0.230- 2 1.10 36 0.228 0.382 0.212- 2 1.10 37 0.098 0.464 0.157- 3 1.10 38 0.109 0.440 0.269- 3 1.10 39 0.147 0.418 0.183- 3 1.10 40 0.162 0.587 0.087- 19 0.97 41 0.092 0.586 0.278- 20 0.97 42 0.364 0.561 0.250- 9 1.49 43 0.347 0.600 0.401- 9 1.49 44 0.461 0.425 0.393- 10 1.50 45 0.439 0.460 0.244- 10 1.49 46 0.331 0.375 0.424- 11 1.49 47 0.402 0.390 0.504- 11 1.49 48 0.302 0.479 0.539- 26 1.02 49 0.349 0.492 0.594- 26 1.02 50 0.482 0.572 0.301- 27 1.02 51 0.465 0.579 0.407- 27 1.02 52 0.654 0.638 0.580- 4 1.10 53 0.692 0.618 0.495- 4 1.10 54 0.628 0.623 0.328- 21 0.98 55 0.561 0.569 0.580- 5 1.10 56 0.539 0.542 0.476- 5 1.10 57 0.547 0.629 0.497- 5 1.10 58 0.607 0.824 0.477- 6 1.10 59 0.610 0.779 0.580- 6 1.10 60 0.576 0.750 0.492- 6 1.10 61 0.659 0.750 0.314- 23 0.97 62 0.703 0.800 0.522- 24 0.97 63 0.660 0.415 0.359- 14 1.50 64 0.688 0.400 0.510- 14 1.49 65 0.542 0.287 0.418- 15 1.49 66 0.575 0.362 0.306- 15 1.49 67 0.541 0.414 0.586- 16 1.49 68 0.561 0.295 0.592- 16 1.49 69 0.620 0.432 0.682- 29 1.02 70 0.641 0.354 0.680- 29 1.02 71 0.643 0.267 0.304- 30 1.02 72 0.628 0.218 0.389- 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) 0.202485860 0.529207730 0.305672010 0.254477430 0.399042530 0.256814830 0.124271430 0.457980890 0.206923750 0.657678840 0.636629680 0.507000840 0.561074520 0.578926820 0.508202610 0.607748330 0.773763420 0.506893930 0.256406110 0.492196770 0.263848550 0.155811030 0.537668420 0.224627400 0.347911180 0.541449450 0.339850790 0.437104480 0.476913580 0.340704390 0.362285360 0.424270250 0.464298370 0.618180970 0.572837050 0.459113850 0.655345390 0.723288680 0.462145150 0.648516900 0.420201430 0.455514490 0.583586920 0.318777990 0.385129550 0.578512630 0.364675640 0.580021780 0.269041210 0.525355840 0.166058690 0.296449910 0.512416900 0.334778650 0.180321000 0.563454590 0.130366590 0.120480080 0.598814530 0.251617750 0.615948260 0.581057610 0.349452110 0.637926520 0.498047490 0.483430070 0.651087500 0.712509850 0.351668860 0.702884110 0.764675020 0.477824220 0.382674780 0.478513820 0.381520820 0.333138490 0.462086830 0.549719300 0.459070430 0.556628790 0.346881580 0.603157130 0.367995400 0.473645060 0.613693520 0.383434130 0.667084670 0.618648720 0.256092770 0.347821740 0.190900880 0.500572900 0.364114160 0.210354510 0.580018610 0.329822440 0.243509050 0.545422790 0.135290530 0.249325990 0.376035280 0.322639640 0.286197760 0.379979850 0.230059590 0.227709240 0.381920400 0.212150110 0.097753950 0.464159640 0.156865510 0.108737650 0.440218260 0.269114920 0.146683990 0.418161660 0.183304200 0.161829620 0.586594860 0.087202230 0.092091010 0.586463560 0.277662950 0.364284420 0.561364160 0.250067710 0.346770600 0.600207640 0.400916600 0.461079460 0.424528830 0.393245990 0.439189810 0.459620100 0.243937010 0.330788420 0.375137360 0.424064760 0.401732820 0.390038870 0.503618570 0.301519080 0.478582210 0.538807030 0.349126940 0.492487610 0.593720590 0.481914780 0.571597680 0.300918010 0.464924320 0.578830430 0.406787400 0.653562320 0.638180910 0.580107480 0.691743650 0.617880320 0.494575390 0.628223310 0.623450000 0.327616730 0.561228310 0.568987730 0.580309610 0.539003460 0.541999610 0.476391030 0.546649220 0.628879230 0.497324970 0.606986600 0.824170090 0.477491940 0.609798780 0.779260280 0.579848240 0.575674580 0.749577130 0.491695050 0.659066490 0.749933440 0.313723250 0.703290300 0.799685990 0.522444360 0.660048130 0.415113720 0.358743650 0.687703360 0.399780020 0.510317460 0.541847110 0.286792190 0.417950990 0.575449760 0.361637380 0.305502230 0.541291570 0.414060330 0.586301570 0.561301130 0.295222640 0.591802150 0.620286290 0.432039970 0.681984810 0.640733940 0.354339310 0.680171440 0.643259640 0.267152130 0.303529300 0.628186560 0.218303920 0.389034130 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) 0.20248586 0.52920773 0.30567201 0.25447743 0.39904253 0.25681483 0.12427143 0.45798089 0.20692375 0.65767884 0.63662968 0.50700084 0.56107452 0.57892682 0.50820261 0.60774833 0.77376342 0.50689393 0.25640611 0.49219677 0.26384855 0.15581103 0.53766842 0.22462740 0.34791118 0.54144945 0.33985079 0.43710448 0.47691358 0.34070439 0.36228536 0.42427025 0.46429837 0.61818097 0.57283705 0.45911385 0.65534539 0.72328868 0.46214515 0.64851690 0.42020143 0.45551449 0.58358692 0.31877799 0.38512955 0.57851263 0.36467564 0.58002178 0.26904121 0.52535584 0.16605869 0.29644991 0.51241690 0.33477865 0.18032100 0.56345459 0.13036659 0.12048008 0.59881453 0.25161775 0.61594826 0.58105761 0.34945211 0.63792652 0.49804749 0.48343007 0.65108750 0.71250985 0.35166886 0.70288411 0.76467502 0.47782422 0.38267478 0.47851382 0.38152082 0.33313849 0.46208683 0.54971930 0.45907043 0.55662879 0.34688158 0.60315713 0.36799540 0.47364506 0.61369352 0.38343413 0.66708467 0.61864872 0.25609277 0.34782174 0.19090088 0.50057290 0.36411416 0.21035451 0.58001861 0.32982244 0.24350905 0.54542279 0.13529053 0.24932599 0.37603528 0.32263964 0.28619776 0.37997985 0.23005959 0.22770924 0.38192040 0.21215011 0.09775395 0.46415964 0.15686551 0.10873765 0.44021826 0.26911492 0.14668399 0.41816166 0.18330420 0.16182962 0.58659486 0.08720223 0.09209101 0.58646356 0.27766295 0.36428442 0.56136416 0.25006771 0.34677060 0.60020764 0.40091660 0.46107946 0.42452883 0.39324599 0.43918981 0.45962010 0.24393701 0.33078842 0.37513736 0.42406476 0.40173282 0.39003887 0.50361857 0.30151908 0.47858221 0.53880703 0.34912694 0.49248761 0.59372059 0.48191478 0.57159768 0.30091801 0.46492432 0.57883043 0.40678740 0.65356232 0.63818091 0.58010748 0.69174365 0.61788032 0.49457539 0.62822331 0.62345000 0.32761673 0.56122831 0.56898773 0.58030961 0.53900346 0.54199961 0.47639103 0.54664922 0.62887923 0.49732497 0.60698660 0.82417009 0.47749194 0.60979878 0.77926028 0.57984824 0.57567458 0.74957713 0.49169505 0.65906649 0.74993344 0.31372325 0.70329030 0.79968599 0.52244436 0.66004813 0.41511372 0.35874365 0.68770336 0.39978002 0.51031746 0.54184711 0.28679219 0.41795099 0.57544976 0.36163738 0.30550223 0.54129157 0.41406033 0.58630157 0.56130113 0.29522264 0.59180215 0.62028629 0.43203997 0.68198481 0.64073394 0.35433931 0.68017144 0.64325964 0.26715213 0.30352930 0.62818656 0.21830392 0.38903413 position of ions in cartesian coordinates (Angst): 6.07457580 10.58415460 4.58508015 7.63432290 7.98085060 3.85222245 3.72814290 9.15961780 3.10385625 19.73036520 12.73259360 7.60501260 16.83223560 11.57853640 7.62303915 18.23244990 15.47526840 7.60340895 7.69218330 9.84393540 3.95772825 4.67433090 10.75336840 3.36941100 10.43733540 10.82898900 5.09776185 13.11313440 9.53827160 5.11056585 10.86856080 8.48540500 6.96447555 18.54542910 11.45674100 6.88670775 19.66036170 14.46577360 6.93217725 19.45550700 8.40402860 6.83271735 17.50760760 6.37555980 5.77694325 17.35537890 7.29351280 8.70032670 8.07123630 10.50711680 2.49088035 8.89349730 10.24833800 5.02167975 5.40963000 11.26909180 1.95549885 3.61440240 11.97629060 3.77426625 18.47844780 11.62115220 5.24178165 19.13779560 9.96094980 7.25145105 19.53262500 14.25019700 5.27503290 21.08652330 15.29350040 7.16736330 11.48024340 9.57027640 5.72281230 9.99415470 9.24173660 8.24578950 13.77211290 11.13257580 5.20322370 18.09471390 7.35990800 7.10467590 18.41080560 7.66868260 10.00627005 18.55946160 5.12185540 5.21732610 5.72702640 10.01145800 5.46171240 6.31063530 11.60037220 4.94733660 7.30527150 10.90845580 2.02935795 7.47977970 7.52070560 4.83959460 8.58593280 7.59959700 3.45089385 6.83127720 7.63840800 3.18225165 2.93261850 9.28319280 2.35298265 3.26212950 8.80436520 4.03672380 4.40051970 8.36323320 2.74956300 4.85488860 11.73189720 1.30803345 2.76273030 11.72927120 4.16494425 10.92853260 11.22728320 3.75101565 10.40311800 12.00415280 6.01374900 13.83238380 8.49057660 5.89868985 13.17569430 9.19240200 3.65905515 9.92365260 7.50274720 6.36097140 12.05198460 7.80077740 7.55427855 9.04557240 9.57164420 8.08210545 10.47380820 9.84975220 8.90580885 14.45744340 11.43195360 4.51377015 13.94772960 11.57660860 6.10181100 19.60686960 12.76361820 8.70161220 20.75230950 12.35760640 7.41863085 18.84669930 12.46900000 4.91425095 16.83684930 11.37975460 8.70464415 16.17010380 10.83999220 7.14586545 16.39947660 12.57758460 7.45987455 18.20959800 16.48340180 7.16237910 18.29396340 15.58520560 8.69772360 17.27023740 14.99154260 7.37542575 19.77199470 14.99866880 4.70584875 21.09870900 15.99371980 7.83666540 19.80144390 8.30227440 5.38115475 20.63110080 7.99560040 7.65476190 16.25541330 5.73584380 6.26926485 17.26349280 7.23274760 4.58253345 16.23874710 8.28120660 8.79452355 16.83903390 5.90445280 8.87703225 18.60858870 8.64079940 10.22977215 19.22201820 7.08678620 10.20257160 19.29778920 5.34304260 4.55293950 18.84559680 4.36607840 5.83551195 -------------------------------------------------------------------------------------------------------- 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 563000. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7968. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. 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 2377 Maximum index for augmentation-charges 1419 (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 : 330 total energy-change (2. order) : 0.1447293E+04 (-0.4419431E+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 = 13801.67080251 -Hartree energ DENC = -19320.22231107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72977894 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02427344 eigenvalues EBANDS = -1103.75986562 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.29263038 eV energy without entropy = 1447.26835695 energy(sigma->0) = 1447.28453924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223107E+04 (-0.1145934E+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 = 13801.67080251 -Hartree energ DENC = -19320.22231107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72977894 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03570053 eigenvalues EBANDS = -2326.87860896 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.18531414 eV energy without entropy = 224.14961361 energy(sigma->0) = 224.17341397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5872795E+03 (-0.5838427E+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 = 13801.67080251 -Hartree energ DENC = -19320.22231107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72977894 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03466168 eigenvalues EBANDS = -2914.15711168 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.09422743 eV energy without entropy = -363.12888911 energy(sigma->0) = -363.10578133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7043395E+02 (-0.7015768E+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 = 13801.67080251 -Hartree energ DENC = -19320.22231107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72977894 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03913530 eigenvalues EBANDS = -2984.59553956 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.52818170 eV energy without entropy = -433.56731699 energy(sigma->0) = -433.54122680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1572243E+01 (-0.1569744E+01) number of electron 184.0000060 magnetization augmentation part 8.2867696 magnetization Broyden mixing: rms(total) = 0.42613E+01 rms(broyden)= 0.42589E+01 rms(prec ) = 0.44215E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67080251 -Hartree energ DENC = -19320.22231107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72977894 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03939392 eigenvalues EBANDS = -2986.16804114 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.10042465 eV energy without entropy = -435.13981857 energy(sigma->0) = -435.11355596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4599667E+02 (-0.1480867E+02) number of electron 184.0000045 magnetization augmentation part 6.3927495 magnetization Broyden mixing: rms(total) = 0.20801E+01 rms(broyden)= 0.20793E+01 rms(prec ) = 0.21185E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1508 1.1508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67080251 -Hartree energ DENC = -19749.11451084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.04772144 PAW double counting = 10121.99764784 -9976.50727433 entropy T*S EENTRO = 0.04771825 eigenvalues EBANDS = -2531.48756587 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.10375541 eV energy without entropy = -389.15147366 energy(sigma->0) = -389.11966149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3476603E+01 (-0.1343959E+01) number of electron 184.0000042 magnetization augmentation part 6.1000525 magnetization Broyden mixing: rms(total) = 0.10400E+01 rms(broyden)= 0.10397E+01 rms(prec ) = 0.10651E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2887 1.2887 1.2887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67080251 -Hartree energ DENC = -19891.96771588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.27110446 PAW double counting = 15016.69363262 -14871.92436199 entropy T*S EENTRO = 0.02904724 eigenvalues EBANDS = -2392.64136684 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.62715228 eV energy without entropy = -385.65619953 energy(sigma->0) = -385.63683470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1478354E+01 (-0.2062347E+00) number of electron 184.0000043 magnetization augmentation part 6.1969258 magnetization Broyden mixing: rms(total) = 0.43115E+00 rms(broyden)= 0.43108E+00 rms(prec ) = 0.45068E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4759 2.2763 1.0757 1.0757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67080251 -Hartree energ DENC = -19965.15019720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.26400330 PAW double counting = 17234.40210823 -17089.84291697 entropy T*S EENTRO = 0.04195876 eigenvalues EBANDS = -2321.77626210 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.14879786 eV energy without entropy = -384.19075663 energy(sigma->0) = -384.16278412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5467446E+00 (-0.1555346E+00) number of electron 184.0000043 magnetization augmentation part 6.1675358 magnetization Broyden mixing: rms(total) = 0.13584E+00 rms(broyden)= 0.13567E+00 rms(prec ) = 0.15495E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3104 2.2887 1.0920 0.9305 0.9305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67080251 -Hartree energ DENC = -20048.17325661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.47887619 PAW double counting = 18920.02515277 -18775.77576819 entropy T*S EENTRO = 0.02706775 eigenvalues EBANDS = -2242.09663328 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60205326 eV energy without entropy = -383.62912102 energy(sigma->0) = -383.61107585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.5541839E-01 (-0.4527150E-01) number of electron 184.0000042 magnetization augmentation part 6.1599877 magnetization Broyden mixing: rms(total) = 0.98643E-01 rms(broyden)= 0.98479E-01 rms(prec ) = 0.11518E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2005 2.3080 1.1201 0.9996 0.7874 0.7874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67080251 -Hartree energ DENC = -20064.37330243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.89010763 PAW double counting = 18974.56399413 -18830.28203751 entropy T*S EENTRO = 0.02656296 eigenvalues EBANDS = -2226.28446776 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54663487 eV energy without entropy = -383.57319783 energy(sigma->0) = -383.55548919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3904483E-01 (-0.9248940E-02) number of electron 184.0000043 magnetization augmentation part 6.1559247 magnetization Broyden mixing: rms(total) = 0.75505E-01 rms(broyden)= 0.75430E-01 rms(prec ) = 0.92197E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2133 2.2430 1.3622 1.1247 1.1247 0.9030 0.5224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67080251 -Hartree energ DENC = -20074.09723813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.11029609 PAW double counting = 19000.17569800 -18855.86745122 entropy T*S EENTRO = 0.04169662 eigenvalues EBANDS = -2216.78309951 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50759004 eV energy without entropy = -383.54928667 energy(sigma->0) = -383.52148892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1351204E-01 (-0.9156502E-02) number of electron 184.0000042 magnetization augmentation part 6.1584949 magnetization Broyden mixing: rms(total) = 0.99674E-01 rms(broyden)= 0.99426E-01 rms(prec ) = 0.11286E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1513 2.0101 2.0101 1.0665 1.0665 0.7554 0.7554 0.3949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67080251 -Hartree energ DENC = -20090.76495855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.37502911 PAW double counting = 18984.04319465 -18839.67234481 entropy T*S EENTRO = 0.04511554 eigenvalues EBANDS = -2200.43262204 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49407800 eV energy without entropy = -383.53919354 energy(sigma->0) = -383.50911651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1916733E-01 (-0.1823122E-01) number of electron 184.0000043 magnetization augmentation part 6.1543209 magnetization Broyden mixing: rms(total) = 0.66667E-01 rms(broyden)= 0.66341E-01 rms(prec ) = 0.79431E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1207 2.1485 2.1485 1.0639 1.0639 0.8606 0.8606 0.4097 0.4097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67080251 -Hartree energ DENC = -20099.50742488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.53242841 PAW double counting = 18973.48239724 -18829.09035788 entropy T*S EENTRO = 0.04659190 eigenvalues EBANDS = -2191.85105357 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47491067 eV energy without entropy = -383.52150257 energy(sigma->0) = -383.49044131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1079835E-01 (-0.5628465E-02) number of electron 184.0000042 magnetization augmentation part 6.1517121 magnetization Broyden mixing: rms(total) = 0.30787E-01 rms(broyden)= 0.30533E-01 rms(prec ) = 0.41886E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2248 2.6450 2.6450 1.1169 1.1169 0.9569 0.8855 0.8855 0.3860 0.3860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67080251 -Hartree energ DENC = -20109.93526171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70904907 PAW double counting = 18967.29487549 -18822.88116215 entropy T*S EENTRO = 0.04458457 eigenvalues EBANDS = -2181.60870570 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46411232 eV energy without entropy = -383.50869689 energy(sigma->0) = -383.47897384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2592961E-02 (-0.1168371E-02) number of electron 184.0000042 magnetization augmentation part 6.1505246 magnetization Broyden mixing: rms(total) = 0.21023E-01 rms(broyden)= 0.21012E-01 rms(prec ) = 0.28199E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2382 3.0066 2.5698 0.9285 0.9285 1.1592 1.1592 1.0949 0.7624 0.3863 0.3863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67080251 -Hartree energ DENC = -20128.50515044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.97828777 PAW double counting = 18943.33035515 -18798.87888796 entropy T*S EENTRO = 0.04671451 eigenvalues EBANDS = -2163.34534650 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46151936 eV energy without entropy = -383.50823387 energy(sigma->0) = -383.47709086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6214743E-02 (-0.6881077E-03) number of electron 184.0000042 magnetization augmentation part 6.1487177 magnetization Broyden mixing: rms(total) = 0.21990E-01 rms(broyden)= 0.21974E-01 rms(prec ) = 0.26952E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2363 3.2800 2.5670 1.2071 1.2071 0.9666 0.9666 1.0248 0.8046 0.8046 0.3858 0.3858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67080251 -Hartree energ DENC = -20136.80472243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06680174 PAW double counting = 18930.69052686 -18786.23460619 entropy T*S EENTRO = 0.04971981 eigenvalues EBANDS = -2155.14796200 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46773410 eV energy without entropy = -383.51745391 energy(sigma->0) = -383.48430737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.8088421E-02 (-0.3920530E-03) number of electron 184.0000042 magnetization augmentation part 6.1480461 magnetization Broyden mixing: rms(total) = 0.17592E-01 rms(broyden)= 0.17536E-01 rms(prec ) = 0.21212E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2836 3.5913 2.5561 1.5952 1.1653 1.1653 1.0262 1.0262 0.8399 0.8325 0.8325 0.3865 0.3865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67080251 -Hartree energ DENC = -20143.41979792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10435112 PAW double counting = 18913.92555063 -18769.46301160 entropy T*S EENTRO = 0.05063555 eigenvalues EBANDS = -2148.58605840 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47582252 eV energy without entropy = -383.52645807 energy(sigma->0) = -383.49270104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9040921E-02 (-0.4833103E-03) number of electron 184.0000042 magnetization augmentation part 6.1481198 magnetization Broyden mixing: rms(total) = 0.21551E-01 rms(broyden)= 0.21500E-01 rms(prec ) = 0.23680E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1948 3.6111 2.5212 1.3056 1.3056 1.0175 1.0175 1.0820 0.7654 0.7654 0.7892 0.3867 0.3867 0.5782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67080251 -Hartree energ DENC = -20148.97037331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14145468 PAW double counting = 18909.76514638 -18765.30151394 entropy T*S EENTRO = 0.04941191 eigenvalues EBANDS = -2143.08149727 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48486344 eV energy without entropy = -383.53427536 energy(sigma->0) = -383.50133408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.6080302E-03 (-0.9600214E-04) number of electron 184.0000042 magnetization augmentation part 6.1485846 magnetization Broyden mixing: rms(total) = 0.12642E-01 rms(broyden)= 0.12631E-01 rms(prec ) = 0.14719E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2043 3.6688 2.4663 1.6476 1.0769 1.0769 1.3481 1.0802 1.0802 0.8709 0.8709 0.3868 0.3868 0.4501 0.4501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67080251 -Hartree energ DENC = -20148.91212059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14161352 PAW double counting = 18910.43128849 -18765.96709740 entropy T*S EENTRO = 0.05003534 eigenvalues EBANDS = -2143.14048288 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48425541 eV energy without entropy = -383.53429075 energy(sigma->0) = -383.50093386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.5544353E-02 (-0.4509536E-04) number of electron 184.0000042 magnetization augmentation part 6.1481308 magnetization Broyden mixing: rms(total) = 0.10977E-01 rms(broyden)= 0.10977E-01 rms(prec ) = 0.12726E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3343 4.9771 2.5057 2.3704 1.1900 1.1900 1.2756 1.0500 1.0500 0.8938 0.8680 0.8680 0.3868 0.3868 0.5014 0.5014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67080251 -Hartree energ DENC = -20151.32218664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15697208 PAW double counting = 18915.77697856 -18771.31497365 entropy T*S EENTRO = 0.04975534 eigenvalues EBANDS = -2140.74885356 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48979977 eV energy without entropy = -383.53955511 energy(sigma->0) = -383.50638488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8220717E-02 (-0.8639016E-04) number of electron 184.0000042 magnetization augmentation part 6.1480184 magnetization Broyden mixing: rms(total) = 0.96282E-02 rms(broyden)= 0.96241E-02 rms(prec ) = 0.10687E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4074 5.7552 2.6440 2.0023 2.0023 1.1857 1.1857 1.2084 1.0382 1.0382 0.9824 0.8705 0.8705 0.3868 0.3868 0.4806 0.4806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67080251 -Hartree energ DENC = -20155.53612258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17093759 PAW double counting = 18915.21776616 -18770.75360351 entropy T*S EENTRO = 0.04950952 eigenvalues EBANDS = -2136.55901577 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49802048 eV energy without entropy = -383.54753000 energy(sigma->0) = -383.51452366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.6548191E-02 (-0.8928626E-04) number of electron 184.0000042 magnetization augmentation part 6.1480251 magnetization Broyden mixing: rms(total) = 0.41197E-02 rms(broyden)= 0.40805E-02 rms(prec ) = 0.45939E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4072 6.2056 2.8163 2.3612 1.2901 1.2901 1.2634 1.2634 1.1034 1.1034 1.1014 0.8200 0.8200 0.7479 0.3868 0.3868 0.4810 0.4810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67080251 -Hartree energ DENC = -20157.14305969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16817215 PAW double counting = 18916.02102007 -18771.55473442 entropy T*S EENTRO = 0.05008593 eigenvalues EBANDS = -2134.95856082 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50456868 eV energy without entropy = -383.55465460 energy(sigma->0) = -383.52126398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2242739E-02 (-0.1745871E-04) number of electron 184.0000042 magnetization augmentation part 6.1478868 magnetization Broyden mixing: rms(total) = 0.44802E-02 rms(broyden)= 0.44781E-02 rms(prec ) = 0.49622E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4260 6.4547 2.9283 2.4086 1.3291 1.3291 1.4497 1.4497 1.0714 1.0714 0.9773 0.8668 0.8668 0.8672 0.8672 0.3868 0.3868 0.4781 0.4781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67080251 -Hartree energ DENC = -20157.55938264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16590575 PAW double counting = 18916.95503233 -18772.48915718 entropy T*S EENTRO = 0.04990464 eigenvalues EBANDS = -2134.54162243 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50681141 eV energy without entropy = -383.55671606 energy(sigma->0) = -383.52344629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2174872E-02 (-0.1011648E-04) number of electron 184.0000042 magnetization augmentation part 6.1479289 magnetization Broyden mixing: rms(total) = 0.19302E-02 rms(broyden)= 0.19227E-02 rms(prec ) = 0.22727E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4820 6.8806 3.2742 2.3574 1.8312 1.8312 1.3469 1.2137 1.2137 1.1169 1.1169 0.8648 0.8648 0.9254 0.7950 0.7950 0.3868 0.3868 0.4784 0.4784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67080251 -Hartree energ DENC = -20157.84369405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16290594 PAW double counting = 18917.93515987 -18773.46882527 entropy T*S EENTRO = 0.05005462 eigenvalues EBANDS = -2134.25709552 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50898629 eV energy without entropy = -383.55904091 energy(sigma->0) = -383.52567116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.2349215E-02 (-0.1469125E-04) number of electron 184.0000042 magnetization augmentation part 6.1480661 magnetization Broyden mixing: rms(total) = 0.23524E-02 rms(broyden)= 0.23458E-02 rms(prec ) = 0.25975E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5100 7.3607 3.8212 2.3375 2.0419 1.4764 1.4764 1.4179 1.0857 1.0857 1.0934 1.0934 0.8878 0.8878 0.8544 0.7743 0.7743 0.3868 0.3868 0.4784 0.4784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67080251 -Hartree energ DENC = -20158.11461203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15707877 PAW double counting = 18918.09875147 -18773.63184644 entropy T*S EENTRO = 0.04996684 eigenvalues EBANDS = -2133.98318222 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51133550 eV energy without entropy = -383.56130234 energy(sigma->0) = -383.52799111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.8058037E-03 (-0.4061890E-05) number of electron 184.0000042 magnetization augmentation part 6.1479999 magnetization Broyden mixing: rms(total) = 0.19374E-02 rms(broyden)= 0.19357E-02 rms(prec ) = 0.21282E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5263 7.6721 3.6843 2.2566 2.2566 1.5382 1.5382 1.6239 1.0796 1.0796 1.2330 0.9894 0.9894 1.0407 0.8579 0.8579 0.8473 0.7764 0.3868 0.3868 0.4786 0.4786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67080251 -Hartree energ DENC = -20158.25310063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15627766 PAW double counting = 18918.56640024 -18774.09979166 entropy T*S EENTRO = 0.05007326 eigenvalues EBANDS = -2133.84450829 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51214130 eV energy without entropy = -383.56221457 energy(sigma->0) = -383.52883239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.5269032E-03 (-0.2625349E-05) number of electron 184.0000042 magnetization augmentation part 6.1478963 magnetization Broyden mixing: rms(total) = 0.11803E-02 rms(broyden)= 0.11777E-02 rms(prec ) = 0.13051E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5381 7.7412 4.2103 2.4266 2.4266 1.5811 1.5811 1.3447 1.3447 1.1230 1.1230 0.9711 0.9711 0.8685 0.8685 1.0346 0.9458 0.7730 0.7730 0.3868 0.3868 0.4785 0.4785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67080251 -Hartree energ DENC = -20158.35428411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15617254 PAW double counting = 18917.57962499 -18773.11313095 entropy T*S EENTRO = 0.05005589 eigenvalues EBANDS = -2133.74361466 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51266821 eV energy without entropy = -383.56272409 energy(sigma->0) = -383.52935350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.3729872E-03 (-0.1732913E-05) number of electron 184.0000042 magnetization augmentation part 6.1478661 magnetization Broyden mixing: rms(total) = 0.96943E-03 rms(broyden)= 0.96669E-03 rms(prec ) = 0.10495E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5483 7.9740 4.3239 2.4229 2.4229 1.8288 1.8288 1.3341 1.3341 1.0698 1.0698 1.0695 1.0695 0.9938 0.9938 0.9606 0.8935 0.8935 0.6986 0.6986 0.3868 0.3868 0.4785 0.4785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67080251 -Hartree energ DENC = -20158.36551710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15524740 PAW double counting = 18917.70908405 -18773.24266040 entropy T*S EENTRO = 0.05000020 eigenvalues EBANDS = -2133.73170345 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51304120 eV energy without entropy = -383.56304140 energy(sigma->0) = -383.52970793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.1307057E-03 (-0.8378085E-06) number of electron 184.0000042 magnetization augmentation part 6.1479116 magnetization Broyden mixing: rms(total) = 0.54431E-03 rms(broyden)= 0.54134E-03 rms(prec ) = 0.59553E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5696 8.1768 4.6385 2.5653 2.5653 2.0642 2.0642 1.2274 1.2274 1.0903 1.0903 1.0508 1.0508 1.0945 1.0945 0.8538 0.8538 0.8792 0.8417 0.7549 0.7549 0.3868 0.3868 0.4785 0.4785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67080251 -Hartree energ DENC = -20158.38852327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15503211 PAW double counting = 18917.87432845 -18773.40783159 entropy T*S EENTRO = 0.04997897 eigenvalues EBANDS = -2133.70866467 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51317190 eV energy without entropy = -383.56315087 energy(sigma->0) = -383.52983156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1699476E-03 (-0.4387527E-06) number of electron 184.0000042 magnetization augmentation part 6.1478963 magnetization Broyden mixing: rms(total) = 0.31092E-03 rms(broyden)= 0.31025E-03 rms(prec ) = 0.35782E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6082 8.4667 5.2906 2.7195 2.6511 2.0009 2.0009 1.2457 1.2457 1.1395 1.1395 1.2478 1.2478 1.0931 1.0931 0.8919 0.8919 0.9061 0.9061 0.9047 0.3868 0.3868 0.4785 0.4785 0.6957 0.6957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67080251 -Hartree energ DENC = -20158.41283960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15505893 PAW double counting = 18917.93670566 -18773.47035277 entropy T*S EENTRO = 0.04998093 eigenvalues EBANDS = -2133.68440311 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51334185 eV energy without entropy = -383.56332278 energy(sigma->0) = -383.53000216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.8985754E-04 (-0.4197534E-06) number of electron 184.0000042 magnetization augmentation part 6.1478831 magnetization Broyden mixing: rms(total) = 0.29625E-03 rms(broyden)= 0.29612E-03 rms(prec ) = 0.32756E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6139 8.5448 5.4944 2.6882 2.6882 2.1587 2.1587 1.2501 1.2501 1.3280 1.3280 1.0984 1.0984 1.1094 1.1094 1.0175 1.0175 0.8657 0.8657 0.3868 0.3868 0.4785 0.4785 0.8654 0.8654 0.7145 0.7145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67080251 -Hartree energ DENC = -20158.42126029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15490549 PAW double counting = 18918.00135466 -18773.53502663 entropy T*S EENTRO = 0.04998238 eigenvalues EBANDS = -2133.67589542 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51343171 eV energy without entropy = -383.56341408 energy(sigma->0) = -383.53009250 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.5184911E-04 (-0.1574495E-06) number of electron 184.0000042 magnetization augmentation part 6.1478771 magnetization Broyden mixing: rms(total) = 0.22190E-03 rms(broyden)= 0.22158E-03 rms(prec ) = 0.25004E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6530 8.6743 5.9639 3.1877 2.7543 2.0392 2.0392 2.1439 1.2495 1.2495 1.1306 1.1306 1.0635 1.0635 1.0941 1.0941 1.1561 0.3868 0.3868 0.4785 0.4785 0.8767 0.8767 1.0078 0.8522 0.8522 0.7005 0.7005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67080251 -Hartree energ DENC = -20158.42857315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15497113 PAW double counting = 18918.11796953 -18773.65160410 entropy T*S EENTRO = 0.04997140 eigenvalues EBANDS = -2133.66872646 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51348356 eV energy without entropy = -383.56345495 energy(sigma->0) = -383.53014069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3025898E-04 (-0.1628563E-06) number of electron 184.0000042 magnetization augmentation part 6.1478923 magnetization Broyden mixing: rms(total) = 0.21039E-03 rms(broyden)= 0.20980E-03 rms(prec ) = 0.22563E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6496 8.7006 6.0881 3.3781 2.5206 2.2584 2.2584 2.0877 1.3633 1.3633 1.1637 1.1637 1.0673 1.0673 1.1258 1.1258 0.9763 0.9763 0.8750 0.8750 0.9014 0.9014 0.3868 0.3868 0.4785 0.4785 0.7989 0.7104 0.7104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67080251 -Hartree energ DENC = -20158.43090599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15489784 PAW double counting = 18918.06845700 -18773.60206051 entropy T*S EENTRO = 0.04997212 eigenvalues EBANDS = -2133.66638239 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51351381 eV energy without entropy = -383.56348594 energy(sigma->0) = -383.53017119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1007623E-04 (-0.7705680E-07) number of electron 184.0000042 magnetization augmentation part 6.1478901 magnetization Broyden mixing: rms(total) = 0.14418E-03 rms(broyden)= 0.14403E-03 rms(prec ) = 0.15311E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6589 8.6735 6.4312 3.5745 2.3521 2.3521 2.5142 2.3439 1.3982 1.3982 1.0822 1.0822 1.1873 1.1873 1.0609 1.0609 1.0383 1.0383 0.8762 0.8762 0.9359 0.9004 0.9004 0.3868 0.3868 0.4785 0.4785 0.7081 0.7081 0.6981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67080251 -Hartree energ DENC = -20158.43343753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15493928 PAW double counting = 18918.01196541 -18773.54556653 entropy T*S EENTRO = 0.04998083 eigenvalues EBANDS = -2133.66391345 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51352389 eV energy without entropy = -383.56350472 energy(sigma->0) = -383.53018417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.8021434E-05 (-0.3586476E-07) number of electron 184.0000042 magnetization augmentation part 6.1478901 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.67080251 -Hartree energ DENC = -20158.43452606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15490179 PAW double counting = 18917.97025509 -18773.50383196 entropy T*S EENTRO = 0.04998426 eigenvalues EBANDS = -2133.66282314 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51353191 eV energy without entropy = -383.56351617 energy(sigma->0) = -383.53019333 -------------------------------------------------------------------------------------------------------- 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 -57.5928 2 -57.4320 3 -57.9745 4 -57.6504 5 -57.5636 6 -58.0234 7 -93.0768 8 -93.5293 9 -93.0557 10 -92.7882 11 -92.7823 12 -93.1745 13 -93.5766 14 -93.1380 15 -92.8331 16 -92.7980 17 -79.3755 18 -79.7152 19 -80.4415 20 -80.2498 21 -79.4967 22 -79.8062 23 -80.5021 24 -80.3055 25 -71.9795 26 -72.2356 27 -72.2505 28 -71.9481 29 -72.1592 30 -72.3381 31 -41.7123 32 -41.6180 33 -43.4207 34 -41.2293 35 -41.1828 36 -41.2902 37 -41.7708 38 -41.8047 39 -41.7404 40 -44.7646 41 -44.6935 42 -39.7720 43 -39.7438 44 -39.7017 45 -39.7693 46 -39.7313 47 -39.8147 48 -42.9268 49 -42.9461 50 -42.9243 51 -42.9637 52 -41.7650 53 -41.6817 54 -43.5322 55 -41.3748 56 -41.3076 57 -41.4463 58 -41.8209 59 -41.8468 60 -41.7921 61 -44.8249 62 -44.7528 63 -39.9173 64 -39.8456 65 -39.8632 66 -39.8332 67 -39.7427 68 -39.7996 69 -42.9132 70 -42.9170 71 -43.0413 72 -43.0608 E-fermi : -5.1905 XC(G=0): -1.0388 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0690 2.00000 2 -25.0163 2.00000 3 -24.5236 2.00000 4 -24.4574 2.00000 5 -24.1499 2.00000 6 -24.0658 2.00000 7 -23.6408 2.00000 8 -23.5340 2.00000 9 -20.5229 2.00000 10 -20.5093 2.00000 11 -20.3358 2.00000 12 -20.3239 2.00000 13 -19.5591 2.00000 14 -19.5356 2.00000 15 -17.2944 2.00000 16 -17.2363 2.00000 17 -16.7990 2.00000 18 -16.7088 2.00000 19 -16.3929 2.00000 20 -16.2852 2.00000 21 -13.7154 2.00000 22 -13.5999 2.00000 23 -13.3733 2.00000 24 -13.2351 2.00000 25 -12.8108 2.00000 26 -12.7698 2.00000 27 -12.5719 2.00000 28 -12.5195 2.00000 29 -12.2660 2.00000 30 -12.1407 2.00000 31 -11.7017 2.00000 32 -11.6272 2.00000 33 -11.4502 2.00000 34 -11.3580 2.00000 35 -11.3133 2.00000 36 -11.3094 2.00000 37 -10.5624 2.00000 38 -10.5214 2.00000 39 -10.2442 2.00000 40 -10.1825 2.00000 41 -10.0074 2.00000 42 -9.9313 2.00000 43 -9.8528 2.00000 44 -9.7911 2.00000 45 -9.6585 2.00000 46 -9.6298 2.00000 47 -9.5593 2.00000 48 -9.4861 2.00000 49 -9.4580 2.00000 50 -9.3929 2.00000 51 -9.2727 2.00000 52 -9.1700 2.00000 53 -9.1598 2.00000 54 -9.1003 2.00000 55 -9.0869 2.00000 56 -8.9520 2.00000 57 -8.8018 2.00000 58 -8.7274 2.00000 59 -8.6493 2.00000 60 -8.6346 2.00000 61 -8.4751 2.00000 62 -8.4501 2.00000 63 -8.2244 2.00000 64 -8.1959 2.00000 65 -8.1076 2.00000 66 -8.0798 2.00000 67 -7.9340 2.00000 68 -7.9280 2.00000 69 -7.8604 2.00000 70 -7.7984 2.00000 71 -7.5344 2.00000 72 -7.4727 2.00000 73 -7.4313 2.00000 74 -7.3573 2.00000 75 -7.1973 2.00000 76 -7.1050 2.00000 77 -7.0791 2.00000 78 -7.0476 2.00000 79 -6.8752 2.00000 80 -6.8628 2.00000 81 -6.7659 2.00000 82 -6.7389 2.00000 83 -6.7048 2.00000 84 -6.5715 2.00000 85 -6.0983 2.00000 86 -6.0429 2.00000 87 -5.9605 2.00000 88 -5.9004 2.00001 89 -5.4003 2.05895 90 -5.3973 2.05657 91 -5.3486 1.97502 92 -5.3276 1.90945 93 -0.8350 -0.00000 94 -0.7696 -0.00000 95 -0.3723 -0.00000 96 -0.3463 -0.00000 97 -0.2074 -0.00000 98 -0.1099 -0.00000 99 -0.0655 -0.00000 100 -0.0438 -0.00000 101 0.1388 0.00000 102 0.2369 0.00000 103 0.2842 0.00000 104 0.3340 0.00000 105 0.3720 0.00000 106 0.4075 0.00000 107 0.5098 0.00000 108 0.5218 0.00000 109 0.5409 0.00000 110 0.5971 0.00000 111 0.6346 0.00000 112 0.6610 0.00000 113 0.6720 0.00000 114 0.6974 0.00000 115 0.7503 0.00000 116 0.7587 0.00000 117 0.7994 0.00000 118 0.8164 0.00000 119 0.8293 0.00000 120 0.8440 0.00000 121 0.9052 0.00000 122 0.9159 0.00000 123 0.9241 0.00000 124 1.0298 0.00000 125 1.0492 0.00000 126 1.0802 0.00000 127 1.0984 0.00000 128 1.1127 0.00000 129 1.1406 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 10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.537 18.000 0.002 0.004 -0.001 -0.005 -0.014 0.005 0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005 0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002 -0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435 -0.004 -0.005 8.447 -0.003 0.005 -18.664 0.005 -0.009 -0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.656 0.003 0.003 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.643 total augmentation occupancy for first ion, spin component: 1 7.251 -3.072 0.101 0.204 -0.037 0.015 0.032 -0.006 -3.072 1.329 -0.076 -0.160 0.036 -0.008 -0.018 0.004 0.101 -0.076 1.591 -0.001 -0.004 0.137 -0.003 0.006 0.204 -0.160 -0.001 1.587 0.001 -0.003 0.131 -0.002 -0.037 0.036 -0.004 0.001 1.599 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 5065.59681 3577.87701 5158.18408 590.64660 -452.94217 1366.60130 Hartree 7063.24306 5705.78611 7389.41468 491.55978 -380.01870 1323.77358 E(xc) -723.82226 -724.03913 -723.86384 0.27765 -0.29846 -0.11048 Local -14120.70314-11272.62625-14514.59157 -1074.10085 811.30397 -2692.17942 n-local -65.33684 -63.04510 -64.62698 0.07739 -0.26263 -1.27100 augment 10.96701 10.21210 10.06967 -0.36890 1.46657 -0.05986 Kinetic 2746.03950 2742.00726 2721.43383 -7.82511 20.70006 3.21771 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.2531056 -11.0652466 -11.2173841 0.2665690 -0.0513614 -0.0281711 in kB -2.0032745 -1.9698319 -1.9969154 0.0474545 -0.0091433 -0.0050150 external PRESSURE = -1.9900073 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 ----------------------------------------------------------------------------------------------- 0.935E+02 -.309E+02 -.107E+03 -.923E+02 0.296E+02 0.103E+03 -.113E+01 0.135E+01 0.328E+01 -.580E-04 0.266E-04 0.174E-03 0.521E+02 0.182E+03 0.274E+02 -.518E+02 -.179E+03 -.271E+02 -.313E+00 -.304E+01 -.263E+00 0.778E-04 -.184E-03 -.416E-04 0.150E+03 0.112E+03 0.248E+02 -.148E+03 -.109E+03 -.245E+02 -.165E+01 -.260E+01 -.250E+00 -.155E-03 -.452E-04 -.176E-04 -.123E+03 -.278E+02 -.104E+03 0.120E+03 0.280E+02 0.102E+03 0.267E+01 -.161E+00 0.259E+01 0.208E-04 0.825E-04 0.726E-04 0.884E+02 -.526E+02 -.857E+02 -.855E+02 0.521E+02 0.845E+02 -.284E+01 0.555E+00 0.123E+01 -.275E-03 0.169E-03 0.340E-04 0.562E+02 -.147E+03 -.631E+02 -.540E+02 0.146E+03 0.618E+02 -.222E+01 0.166E+01 0.125E+01 -.105E-03 0.545E-04 0.120E-03 0.786E+02 0.546E+02 -.178E+01 -.807E+02 -.564E+02 0.182E+00 0.220E+01 0.184E+01 0.160E+01 -.441E-06 -.810E-04 -.175E-03 0.112E+03 0.230E+02 -.218E+02 -.113E+03 -.259E+02 0.235E+02 0.154E+00 0.287E+01 -.162E+01 -.155E-03 0.114E-03 0.547E-04 -.317E+02 -.159E+03 0.260E+02 0.333E+02 0.162E+03 -.272E+02 -.163E+01 -.251E+01 0.122E+01 0.609E-03 0.108E-04 0.314E-04 -.611E+02 0.939E+02 0.731E+02 0.627E+02 -.949E+02 -.740E+02 -.163E+01 0.101E+01 0.865E+00 0.849E-05 0.347E-03 0.240E-04 0.904E+01 0.161E+03 -.741E+02 -.922E+01 -.164E+03 0.755E+02 0.183E+00 0.220E+01 -.138E+01 0.330E-03 0.296E-04 -.373E-03 -.239E+02 -.477E+02 -.467E+02 0.221E+02 0.505E+02 0.470E+02 0.176E+01 -.281E+01 -.369E+00 -.212E-03 0.411E-03 -.206E-03 -.371E+02 -.866E+02 -.564E+02 0.350E+02 0.862E+02 0.590E+02 0.200E+01 0.374E+00 -.263E+01 0.107E-03 0.672E-04 0.650E-05 -.201E+03 0.101E+03 0.503E+02 0.203E+03 -.103E+03 -.517E+02 -.197E+01 0.216E+01 0.147E+01 0.278E-03 -.348E-03 -.281E-03 0.599E+02 0.958E+02 0.862E+02 -.617E+02 -.961E+02 -.878E+02 0.184E+01 0.357E+00 0.158E+01 -.868E-04 -.736E-04 -.130E-03 0.831E+02 0.107E+03 -.979E+02 -.844E+02 -.107E+03 0.998E+02 0.137E+01 0.194E+00 -.188E+01 -.105E-03 -.376E-04 0.627E-04 -.934E+02 -.653E+02 0.260E+03 0.129E+03 0.627E+02 -.270E+03 -.360E+02 0.260E+01 0.104E+02 0.262E-03 0.216E-05 -.251E-03 0.662E+02 -.555E+02 -.104E+03 -.732E+02 0.525E+02 0.121E+03 0.689E+01 0.296E+01 -.176E+02 0.431E-03 0.106E-04 0.235E-04 0.581E+02 -.111E+03 0.243E+03 -.243E+02 0.102E+03 -.241E+03 -.338E+02 0.878E+01 -.165E+01 -.839E-04 0.584E-04 -.296E-03 0.227E+03 -.228E+03 -.517E+02 -.211E+03 0.261E+03 0.432E+02 -.159E+02 -.332E+02 0.855E+01 -.147E-03 0.114E-03 0.145E-03 -.202E+02 0.264E+02 0.288E+03 0.505E+01 -.552E+02 -.307E+03 0.151E+02 0.288E+02 0.187E+02 -.103E-03 0.965E-04 -.351E-03 -.193E+03 0.454E+02 -.830E+02 0.198E+03 -.435E+02 0.977E+02 -.533E+01 -.186E+01 -.148E+02 0.540E-04 0.103E-03 -.284E-03 -.793E+02 -.116E+03 0.249E+03 0.686E+02 0.829E+02 -.254E+03 0.106E+02 0.328E+02 0.560E+01 0.157E-04 0.565E-04 -.326E-03 -.304E+03 -.170E+03 -.282E+02 0.330E+03 0.156E+03 0.478E+01 -.263E+02 0.139E+02 0.234E+02 0.831E-04 0.178E-04 0.273E-05 -.183E+02 0.485E+02 -.590E+01 0.181E+02 -.501E+02 0.625E+01 0.115E+00 0.162E+01 -.340E+00 0.536E-03 0.144E-03 -.164E-03 0.900E+02 0.407E+02 -.200E+03 -.889E+02 -.559E+02 0.203E+03 -.115E+01 0.152E+02 -.307E+01 0.156E-03 0.190E-03 -.160E-03 -.130E+02 -.120E+03 0.601E+02 -.806E+00 0.121E+03 -.647E+02 0.138E+02 -.170E+00 0.466E+01 -.328E-03 0.351E-04 -.160E-03 -.286E+02 0.124E+03 0.411E+00 0.276E+02 -.124E+03 -.270E-01 0.106E+01 0.634E+00 -.411E+00 0.276E-04 -.198E-03 -.418E-03 -.602E+02 0.766E+02 -.208E+03 0.469E+02 -.819E+02 0.214E+03 0.134E+02 0.530E+01 -.608E+01 0.232E-03 0.704E-04 0.881E-04 -.679E+02 0.180E+03 0.986E+02 0.541E+02 -.181E+03 -.104E+03 0.138E+02 0.117E+01 0.591E+01 -.348E-06 0.183E-04 -.598E-05 0.428E+02 0.278E+02 -.719E+02 -.444E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.422E+01 -.270E-04 -.669E-05 0.686E-04 0.788E+01 -.737E+02 -.428E+02 -.675E+01 0.786E+02 0.446E+02 -.114E+01 -.485E+01 -.178E+01 -.617E-05 0.395E-04 0.494E-04 0.443E+02 -.462E+02 0.773E+02 -.504E+02 0.496E+02 -.812E+02 0.615E+01 -.334E+01 0.395E+01 0.577E-04 -.992E-05 -.309E-04 0.253E+02 0.631E+02 -.495E+02 -.260E+02 -.654E+02 0.543E+02 0.717E+00 0.229E+01 -.482E+01 0.157E-04 -.370E-04 0.663E-05 -.375E+02 0.597E+02 0.337E+02 0.422E+02 -.616E+02 -.356E+02 -.465E+01 0.190E+01 0.196E+01 0.388E-04 -.384E-04 -.159E-04 0.482E+02 0.582E+02 0.411E+02 -.521E+02 -.599E+02 -.443E+02 0.386E+01 0.172E+01 0.327E+01 0.181E-04 -.413E-04 -.199E-04 0.707E+02 0.144E+02 0.468E+02 -.746E+02 -.138E+02 -.505E+02 0.388E+01 -.549E+00 0.367E+01 -.257E-04 -.184E-05 -.160E-04 0.555E+02 0.406E+02 -.475E+02 -.578E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.292E-04 -.420E-05 0.274E-04 0.188E+01 0.677E+02 0.277E+02 0.136E+01 -.716E+02 -.294E+02 -.325E+01 0.393E+01 0.175E+01 -.583E-05 -.259E-04 -.181E-04 0.632E+02 -.602E+02 0.932E+02 -.678E+02 0.642E+02 -.988E+02 0.458E+01 -.402E+01 0.566E+01 -.146E-04 0.984E-05 -.484E-04 0.112E+03 0.287E+00 -.449E+02 -.119E+03 -.216E+01 0.483E+02 0.736E+01 0.187E+01 -.336E+01 0.687E-04 0.319E-04 -.952E-05 -.141E+02 -.343E+02 0.481E+02 0.152E+02 0.351E+02 -.510E+02 -.102E+01 -.865E+00 0.287E+01 0.817E-04 -.107E-04 0.230E-04 0.637E+01 -.625E+02 -.270E+02 -.643E+01 0.649E+02 0.289E+02 0.609E-01 -.245E+01 -.190E+01 0.677E-04 -.517E-05 -.391E-05 -.169E+02 0.409E+02 -.861E+01 0.184E+02 -.431E+02 0.102E+02 -.149E+01 0.214E+01 -.160E+01 -.589E-04 0.673E-04 -.461E-04 -.894E+01 0.225E+02 0.551E+02 0.906E+01 -.232E+02 -.581E+02 -.115E+00 0.728E+00 0.299E+01 0.263E-05 0.520E-04 0.695E-04 0.246E+02 0.596E+02 -.146E+01 -.266E+02 -.616E+02 0.214E+00 0.195E+01 0.205E+01 0.125E+01 0.396E-04 -.140E-04 -.407E-04 -.187E+02 0.434E+02 -.308E+02 0.212E+02 -.449E+02 0.320E+02 -.247E+01 0.146E+01 -.124E+01 0.397E-04 0.199E-04 -.587E-04 0.849E+02 -.192E+02 -.259E+02 -.916E+02 0.215E+02 0.248E+02 0.674E+01 -.225E+01 0.112E+01 -.128E-03 0.680E-04 -.245E-04 -.197E+02 -.432E+02 -.780E+02 0.231E+02 0.475E+02 0.828E+02 -.338E+01 -.421E+01 -.474E+01 0.938E-04 0.116E-03 0.796E-04 -.452E+02 -.386E+02 0.669E+02 0.500E+02 0.408E+02 -.718E+02 -.479E+01 -.217E+01 0.494E+01 -.183E-03 -.743E-04 0.137E-03 -.572E+01 -.538E+02 -.598E+02 0.689E+01 0.570E+02 0.661E+02 -.116E+01 -.319E+01 -.633E+01 -.691E-04 -.108E-03 -.212E-03 -.194E+02 -.999E+01 -.855E+02 0.189E+02 0.101E+02 0.908E+02 0.547E+00 -.102E+00 -.523E+01 -.979E-05 0.247E-04 0.511E-04 -.926E+02 0.163E+02 -.781E+01 0.976E+02 -.182E+02 0.697E+01 -.490E+01 0.182E+01 0.843E+00 0.285E-04 0.959E-05 -.250E-05 -.348E+02 -.622E+02 0.741E+02 0.378E+02 0.691E+02 -.769E+02 -.296E+01 -.688E+01 0.288E+01 -.286E-04 -.332E-04 -.380E-04 0.163E+02 -.332E+01 -.800E+02 -.163E+02 0.232E+01 0.853E+02 0.281E-01 0.998E+00 -.529E+01 -.568E-04 0.416E-04 0.390E-04 0.465E+02 0.254E+02 0.764E+01 -.498E+02 -.290E+02 -.997E+01 0.326E+01 0.364E+01 0.233E+01 -.992E-04 0.217E-04 -.333E-04 0.424E+02 -.632E+02 -.926E+01 -.446E+02 0.680E+02 0.848E+01 0.214E+01 -.482E+01 0.780E+00 -.620E-04 0.169E-04 0.327E-05 0.115E+02 -.816E+02 0.139E+02 -.117E+02 0.865E+02 -.161E+02 0.168E+00 -.493E+01 0.214E+01 -.164E-04 -.838E-05 0.185E-04 0.474E+01 -.349E+02 -.734E+02 -.451E+01 0.355E+02 0.787E+02 -.229E+00 -.554E+00 -.532E+01 -.178E-04 0.257E-05 0.528E-04 0.626E+02 -.139E+02 -.371E+00 -.673E+02 0.116E+02 -.729E+00 0.473E+01 0.232E+01 0.110E+01 -.383E-04 -.685E-05 0.174E-04 -.348E+02 -.886E+02 0.866E+02 0.369E+02 0.949E+02 -.916E+02 -.204E+01 -.628E+01 0.504E+01 -.210E-05 -.114E-04 -.403E-04 -.368E+02 -.901E+02 -.711E+02 0.371E+02 0.962E+02 0.768E+02 -.353E+00 -.606E+01 -.569E+01 -.160E-05 -.911E-04 -.592E-04 -.453E+02 0.148E+02 0.510E+02 0.460E+02 -.150E+02 -.539E+02 -.724E+00 0.158E+00 0.298E+01 0.430E-04 -.115E-04 -.470E-04 -.702E+02 0.254E+02 -.191E+02 0.726E+02 -.263E+02 0.208E+02 -.243E+01 0.842E+00 -.171E+01 0.771E-04 -.328E-04 -.254E-04 0.384E+02 0.423E+02 -.572E+00 -.410E+02 -.437E+02 0.156E+01 0.263E+01 0.134E+01 -.984E+00 -.330E-04 -.118E-04 -.259E-04 0.819E+01 0.481E+00 0.514E+02 -.873E+01 0.130E+01 -.539E+02 0.537E+00 -.179E+01 0.249E+01 -.230E-04 0.319E-05 -.180E-04 0.395E+02 -.360E+01 -.263E+02 -.418E+02 0.560E+01 0.265E+02 0.231E+01 -.201E+01 -.198E+00 -.923E-04 0.483E-04 -.165E-05 0.196E+02 0.561E+02 -.246E+02 -.207E+02 -.589E+02 0.250E+02 0.110E+01 0.285E+01 -.393E+00 -.344E-04 -.573E-04 -.182E-04 -.272E+02 -.581E+02 -.545E+02 0.286E+02 0.650E+02 0.562E+02 -.133E+01 -.686E+01 -.166E+01 -.456E-05 -.445E-04 0.159E-04 -.748E+02 0.569E+02 -.444E+02 0.805E+02 -.611E+02 0.459E+02 -.567E+01 0.414E+01 -.147E+01 -.320E-04 0.430E-04 -.101E-04 -.695E+02 0.113E+02 0.646E+02 0.746E+02 -.978E+01 -.693E+02 -.514E+01 -.153E+01 0.478E+01 0.185E-04 0.189E-04 0.272E-05 -.344E+02 0.828E+02 -.332E+02 0.363E+02 -.882E+02 0.375E+02 -.195E+01 0.539E+01 -.431E+01 0.430E-05 0.485E-05 0.926E-05 ----------------------------------------------------------------------------------------------- 0.394E+02 -.584E+02 -.319E+02 0.291E-12 -.128E-12 -.661E-12 -.394E+02 0.584E+02 0.319E+02 0.101E-02 0.122E-02 -.299E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.07458 10.58415 4.58508 0.011278 -0.005148 -0.017733 7.63432 7.98085 3.85222 0.007412 -0.015828 0.003187 3.72814 9.15962 3.10386 0.000285 -0.013665 -0.001575 19.73037 12.73259 7.60501 -0.003498 0.020136 0.014404 16.83224 11.57854 7.62304 0.005084 0.002788 -0.015692 18.23245 15.47527 7.60341 -0.006315 -0.018987 0.000320 7.69218 9.84394 3.95773 0.029862 0.012930 0.000909 4.67433 10.75337 3.36941 -0.002374 0.003980 0.018706 10.43734 10.82899 5.09776 -0.000641 -0.043685 0.017163 13.11313 9.53827 5.11057 -0.007340 0.011481 -0.000538 10.86856 8.48540 6.96448 -0.005169 0.020218 -0.003493 18.54543 11.45674 6.88671 0.007861 -0.028335 0.004676 19.66036 14.46577 6.93218 -0.048663 -0.013622 -0.006343 19.45551 8.40403 6.83272 0.003671 -0.007812 0.000712 17.50761 6.37556 5.77694 0.023735 0.014544 -0.016655 17.35538 7.29351 8.70033 -0.009823 -0.004441 0.042976 8.07124 10.50712 2.49088 -0.000928 -0.012683 0.005434 8.89350 10.24834 5.02168 -0.018221 -0.006930 -0.017093 5.40963 11.26909 1.95550 0.002855 -0.004259 -0.004223 3.61440 11.97629 3.77427 0.006746 -0.000466 0.001369 18.47845 11.62115 5.24178 0.004430 0.009842 0.000737 19.13780 9.96095 7.25145 -0.003416 0.027549 0.000976 19.53263 14.25020 5.27503 0.015974 0.000284 -0.000391 21.08652 15.29350 7.16736 0.034608 0.013815 -0.008008 11.48024 9.57028 5.72281 -0.011596 0.002170 0.008727 9.99415 9.24174 8.24579 -0.004909 -0.008652 -0.007920 13.77211 11.13258 5.20322 -0.001733 0.005381 0.021287 18.09471 7.35991 7.10468 0.014619 0.004394 -0.026879 18.41081 7.66868 10.00627 -0.002713 -0.008133 -0.008671 18.55946 5.12186 5.21733 -0.006262 0.013492 -0.007191 5.72703 10.01146 5.46171 -0.007615 -0.003216 0.008676 6.31064 11.60037 4.94734 0.001262 0.010054 -0.000270 7.30527 10.90846 2.02936 -0.004583 0.004118 -0.006881 7.47978 7.52071 4.83959 -0.002894 -0.003907 0.005154 8.58593 7.59960 3.45089 -0.005715 0.003482 0.002585 6.83128 7.63841 3.18225 -0.008399 -0.001283 -0.005670 2.93262 9.28319 2.35298 -0.000807 0.002011 0.000219 3.26213 8.80437 4.03672 0.000360 0.006228 -0.004279 4.40052 8.36323 2.74956 -0.008487 0.004190 0.002373 4.85489 11.73190 1.30803 -0.005124 0.005260 -0.005861 2.76273 11.72927 4.16494 -0.002157 -0.005780 0.002938 10.92853 11.22728 3.75102 0.011290 0.012747 -0.024599 10.40312 12.00415 6.01375 -0.000936 0.019240 0.012701 13.83238 8.49058 5.89869 0.007296 -0.017151 0.006791 13.17569 9.19240 3.65906 0.000735 -0.004488 -0.007633 9.92365 7.50275 6.36097 0.001163 -0.002475 -0.004213 12.05198 7.80078 7.55428 0.006766 -0.004623 0.000078 9.04557 9.57164 8.08211 -0.001076 -0.005597 -0.005454 10.47381 9.84975 8.90581 0.002847 0.005114 0.003810 14.45744 11.43195 4.51377 0.016257 0.002273 -0.020011 13.94773 11.57661 6.10181 -0.000297 -0.003830 0.002196 19.60687 12.76362 8.70161 0.002397 0.001646 -0.009434 20.75231 12.35761 7.41863 0.009730 -0.000201 -0.004983 18.84670 12.46900 4.91425 -0.003749 -0.009564 0.002667 16.83685 11.37975 8.70464 -0.006094 -0.001257 0.020536 16.17010 10.83999 7.14587 -0.003576 -0.005252 0.003155 16.39948 12.57758 7.45987 -0.006137 0.002710 0.001701 18.20960 16.48340 7.16238 -0.000629 0.011209 -0.002335 18.29396 15.58521 8.69772 0.000978 0.003334 -0.004984 17.27024 14.99154 7.37543 0.008981 0.007764 0.003845 19.77199 14.99867 4.70585 0.003074 -0.001493 -0.000744 21.09871 15.99372 7.83667 -0.001492 0.014309 0.012625 19.80144 8.30227 5.38115 -0.001755 0.000622 0.007480 20.63110 7.99560 7.65476 -0.002118 -0.000485 0.000276 16.25541 5.73584 6.26926 -0.016174 -0.003645 0.006313 17.26349 7.23275 4.58253 -0.000373 -0.003474 0.007803 16.23875 8.28121 8.79452 0.000765 -0.010148 0.000493 16.83903 5.90445 8.87703 0.006445 0.004286 -0.003616 18.60859 8.64080 10.22977 -0.002467 -0.003034 -0.003994 19.22202 7.08679 10.20257 -0.009708 0.009071 -0.001108 19.29779 5.34304 4.55294 -0.011381 -0.000707 0.002908 18.84560 4.36608 5.83551 -0.001424 -0.008414 -0.000431 ----------------------------------------------------------------------------------- total drift: 0.000887 -0.009305 -0.003910 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5135319118 eV energy without entropy= -383.5635161707 energy(sigma->0) = -383.53019333 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.492 0.013 2.177 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.493 0.013 2.178 5 0.672 1.505 0.017 2.194 6 0.671 1.504 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.318 1.948 9 0.677 0.961 0.266 1.905 10 0.679 0.984 0.238 1.901 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.335 1.960 13 0.672 0.959 0.318 1.950 14 0.673 0.966 0.275 1.914 15 0.679 0.981 0.236 1.896 16 0.679 0.979 0.237 1.896 17 1.244 2.949 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.242 2.954 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.949 0.010 4.203 22 1.234 2.977 0.005 4.216 23 1.242 2.953 0.010 4.204 24 1.245 2.945 0.010 4.200 25 0.974 2.193 0.006 3.173 26 0.964 2.234 0.014 3.211 27 0.964 2.235 0.014 3.213 28 0.975 2.195 0.006 3.176 29 0.961 2.240 0.014 3.215 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 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 0.161 54 0.148 0.006 0.000 0.154 55 0.162 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 0.164 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 0.152 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 0.152 68 0.152 0.001 0.000 0.152 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.77 3.03 91.90 total amount of memory used by VASP MPI-rank0 563000. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7968. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 723.448 User time (sec): 648.437 System time (sec): 75.011 Elapsed time (sec): 726.120 Maximum memory used (kb): 1307720. Average memory used (kb): N/A Minor page faults: 392348 Major page faults: 0 Voluntary context switches: 13374