vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 07:36:41 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 0.227 0.525 0.346- 31 1.10 32 1.11 8 1.85 7 1.87 2 0.280 0.394 0.298- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.150 0.453 0.248- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.652 0.647 0.466- 53 1.10 52 1.15 12 1.71 13 1.90 5 0.572 0.591 0.534- 55 1.20 12 1.95 6 0.583 0.777 0.465- 59 1.10 60 1.10 58 1.11 13 1.92 7 0.280 0.487 0.304- 18 1.65 17 1.65 2 1.87 1 1.87 8 0.181 0.533 0.266- 20 1.66 19 1.68 1 1.85 3 1.87 9 0.370 0.536 0.378- 51 1.44 42 1.48 43 1.52 18 1.64 25 1.76 27 2.20 10 0.442 0.457 0.339- 45 1.49 44 1.71 25 1.73 11 0.385 0.417 0.508- 46 1.51 47 1.52 26 1.72 25 1.75 12 0.615 0.585 0.438- 22 1.66 4 1.71 21 1.78 5 1.95 13 0.634 0.731 0.419- 24 1.66 23 1.68 4 1.90 6 1.92 14 0.625 0.423 0.415- 64 1.49 63 1.52 22 1.65 28 1.75 15 0.559 0.323 0.345- 65 1.50 66 1.50 30 1.72 28 1.75 16 0.555 0.368 0.542- 67 1.49 68 1.50 29 1.69 28 1.79 17 0.294 0.519 0.206- 33 0.98 7 1.65 18 0.317 0.512 0.379- 9 1.64 7 1.65 19 0.206 0.560 0.172- 40 0.97 8 1.68 20 0.146 0.593 0.294- 41 0.97 8 1.66 21 0.584 0.590 0.337- 54 1.04 12 1.78 22 0.621 0.503 0.441- 14 1.65 12 1.66 23 0.627 0.717 0.310- 61 0.98 13 1.68 24 0.679 0.778 0.432- 62 0.98 13 1.66 25 0.399 0.466 0.416- 10 1.73 11 1.75 9 1.76 26 0.358 0.456 0.594- 48 1.02 49 1.03 11 1.72 27 0.426 0.567 0.293- 42 1.26 9 2.20 28 0.578 0.373 0.433- 14 1.75 15 1.75 16 1.79 29 0.591 0.387 0.625- 69 1.01 70 1.03 16 1.69 30 0.593 0.260 0.306- 71 1.01 72 1.02 15 1.72 31 0.216 0.496 0.405- 1 1.10 32 0.236 0.575 0.370- 1 1.11 33 0.269 0.541 0.176- 17 0.98 34 0.275 0.371 0.364- 2 1.10 35 0.312 0.375 0.272- 2 1.10 36 0.253 0.377 0.254- 2 1.10 37 0.123 0.460 0.198- 3 1.10 38 0.134 0.436 0.310- 3 1.10 39 0.172 0.413 0.225- 3 1.10 40 0.187 0.582 0.129- 19 0.97 41 0.117 0.581 0.320- 20 0.97 42 0.384 0.555 0.288- 27 1.26 9 1.48 43 0.373 0.595 0.442- 9 1.52 44 0.484 0.443 0.413- 10 1.71 45 0.457 0.421 0.258- 10 1.49 46 0.354 0.364 0.470- 11 1.51 47 0.427 0.385 0.544- 11 1.52 48 0.326 0.474 0.582- 26 1.02 49 0.374 0.488 0.636- 26 1.03 50 0.476 0.562 0.312- 51 0.395 0.592 0.347- 9 1.44 52 0.635 0.644 0.535- 4 1.15 53 0.688 0.636 0.460- 4 1.10 54 0.597 0.624 0.291- 21 1.04 55 0.568 0.601 0.613- 5 1.20 56 0.587 0.518 0.519- 57 0.537 0.613 0.484- 58 0.582 0.828 0.436- 6 1.11 59 0.585 0.784 0.538- 6 1.10 60 0.550 0.754 0.450- 6 1.10 61 0.633 0.755 0.270- 23 0.98 62 0.678 0.809 0.483- 24 0.98 63 0.635 0.419 0.316- 14 1.52 64 0.664 0.402 0.470- 14 1.49 65 0.517 0.291 0.377- 15 1.50 66 0.550 0.367 0.265- 15 1.50 67 0.519 0.419 0.558- 16 1.49 68 0.536 0.299 0.551- 16 1.50 69 0.595 0.436 0.642- 29 1.01 70 0.618 0.359 0.642- 29 1.03 71 0.618 0.272 0.262- 30 1.01 72 0.602 0.222 0.346- 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) 0.227335860 0.524716710 0.346191980 0.279986400 0.394224250 0.298468590 0.149771650 0.453280140 0.247877780 0.652321610 0.647065770 0.466270230 0.571774670 0.591446180 0.534286750 0.582957740 0.777038470 0.465334160 0.280455590 0.487415680 0.304224110 0.181134080 0.533079990 0.265639320 0.369540790 0.536105520 0.378215230 0.441898150 0.457399420 0.339158730 0.384762180 0.416813800 0.507833010 0.615418060 0.585371440 0.437963940 0.634088630 0.731100320 0.418952880 0.624756640 0.423082950 0.414912220 0.558713360 0.322873480 0.344823320 0.554589000 0.368060450 0.542136820 0.293948370 0.518830850 0.205909300 0.317425560 0.511780960 0.379010630 0.205789550 0.560437420 0.172281310 0.145700460 0.593376830 0.293691020 0.584419090 0.590230460 0.336644590 0.621420240 0.502958860 0.440874920 0.626700760 0.717354600 0.309751140 0.679480000 0.777761740 0.432276240 0.398967460 0.465609210 0.415556990 0.357674740 0.456332700 0.593763770 0.425500280 0.567088710 0.292503040 0.577917260 0.372871040 0.432810260 0.590537680 0.386994300 0.625221720 0.593052200 0.260293610 0.305560990 0.216398140 0.495958320 0.404950780 0.236125870 0.575284870 0.370333040 0.268907720 0.540833070 0.175662020 0.274724570 0.370985170 0.364006210 0.311658900 0.374966500 0.271853280 0.253255120 0.377384480 0.253704100 0.123221930 0.459712140 0.197938450 0.134178470 0.435972530 0.310290220 0.171982010 0.413128020 0.224569730 0.186836820 0.582414400 0.128505920 0.117359100 0.580550930 0.319951740 0.384452420 0.555072120 0.287779250 0.373214630 0.595103460 0.442103220 0.483961040 0.443424930 0.413295350 0.457045800 0.421005040 0.257582840 0.353734480 0.364294300 0.470092250 0.426916830 0.384853800 0.544406880 0.326346180 0.474295070 0.581529750 0.373950350 0.488305520 0.636102990 0.476128340 0.562463430 0.311735040 0.395310850 0.592111460 0.347031080 0.635067140 0.643919730 0.534646110 0.688068650 0.636253330 0.460411380 0.597062080 0.624429750 0.291033970 0.568421800 0.600716470 0.613142920 0.586859640 0.517757000 0.519141600 0.537361090 0.612869540 0.484246630 0.581896850 0.827886990 0.435671540 0.584616750 0.783739630 0.538271820 0.550350870 0.754089510 0.450133940 0.633184670 0.754629440 0.269699610 0.678465180 0.808515080 0.482932290 0.634705810 0.418500110 0.316008140 0.663771480 0.402280900 0.469862390 0.516615180 0.290927200 0.376970370 0.549962150 0.366515480 0.265420260 0.518749980 0.418579280 0.557514020 0.535997050 0.298769950 0.551099450 0.594976370 0.435639520 0.642153120 0.617881440 0.358519950 0.642234570 0.617563310 0.271575490 0.261576040 0.602352720 0.222073390 0.346068720 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) 0.22733586 0.52471671 0.34619198 0.27998640 0.39422425 0.29846859 0.14977165 0.45328014 0.24787778 0.65232161 0.64706577 0.46627023 0.57177467 0.59144618 0.53428675 0.58295774 0.77703847 0.46533416 0.28045559 0.48741568 0.30422411 0.18113408 0.53307999 0.26563932 0.36954079 0.53610552 0.37821523 0.44189815 0.45739942 0.33915873 0.38476218 0.41681380 0.50783301 0.61541806 0.58537144 0.43796394 0.63408863 0.73110032 0.41895288 0.62475664 0.42308295 0.41491222 0.55871336 0.32287348 0.34482332 0.55458900 0.36806045 0.54213682 0.29394837 0.51883085 0.20590930 0.31742556 0.51178096 0.37901063 0.20578955 0.56043742 0.17228131 0.14570046 0.59337683 0.29369102 0.58441909 0.59023046 0.33664459 0.62142024 0.50295886 0.44087492 0.62670076 0.71735460 0.30975114 0.67948000 0.77776174 0.43227624 0.39896746 0.46560921 0.41555699 0.35767474 0.45633270 0.59376377 0.42550028 0.56708871 0.29250304 0.57791726 0.37287104 0.43281026 0.59053768 0.38699430 0.62522172 0.59305220 0.26029361 0.30556099 0.21639814 0.49595832 0.40495078 0.23612587 0.57528487 0.37033304 0.26890772 0.54083307 0.17566202 0.27472457 0.37098517 0.36400621 0.31165890 0.37496650 0.27185328 0.25325512 0.37738448 0.25370410 0.12322193 0.45971214 0.19793845 0.13417847 0.43597253 0.31029022 0.17198201 0.41312802 0.22456973 0.18683682 0.58241440 0.12850592 0.11735910 0.58055093 0.31995174 0.38445242 0.55507212 0.28777925 0.37321463 0.59510346 0.44210322 0.48396104 0.44342493 0.41329535 0.45704580 0.42100504 0.25758284 0.35373448 0.36429430 0.47009225 0.42691683 0.38485380 0.54440688 0.32634618 0.47429507 0.58152975 0.37395035 0.48830552 0.63610299 0.47612834 0.56246343 0.31173504 0.39531085 0.59211146 0.34703108 0.63506714 0.64391973 0.53464611 0.68806865 0.63625333 0.46041138 0.59706208 0.62442975 0.29103397 0.56842180 0.60071647 0.61314292 0.58685964 0.51775700 0.51914160 0.53736109 0.61286954 0.48424663 0.58189685 0.82788699 0.43567154 0.58461675 0.78373963 0.53827182 0.55035087 0.75408951 0.45013394 0.63318467 0.75462944 0.26969961 0.67846518 0.80851508 0.48293229 0.63470581 0.41850011 0.31600814 0.66377148 0.40228090 0.46986239 0.51661518 0.29092720 0.37697037 0.54996215 0.36651548 0.26542026 0.51874998 0.41857928 0.55751402 0.53599705 0.29876995 0.55109945 0.59497637 0.43563952 0.64215312 0.61788144 0.35851995 0.64223457 0.61756331 0.27157549 0.26157604 0.60235272 0.22207339 0.34606872 position of ions in cartesian coordinates (Angst): 6.82007580 10.49433420 5.19287970 8.39959200 7.88448500 4.47702885 4.49314950 9.06560280 3.71816670 19.56964830 12.94131540 6.99405345 17.15324010 11.82892360 8.01430125 17.48873220 15.54076940 6.98001240 8.41366770 9.74831360 4.56336165 5.43402240 10.66159980 3.98458980 11.08622370 10.72211040 5.67322845 13.25694450 9.14798840 5.08738095 11.54286540 8.33627600 7.61749515 18.46254180 11.70742880 6.56945910 19.02265890 14.62200640 6.28429320 18.74269920 8.46165900 6.22368330 16.76140080 6.45746960 5.17234980 16.63767000 7.36120900 8.13205230 8.81845110 10.37661700 3.08863950 9.52276680 10.23561920 5.68515945 6.17368650 11.20874840 2.58421965 4.37101380 11.86753660 4.40536530 17.53257270 11.80460920 5.04966885 18.64260720 10.05917720 6.61312380 18.80102280 14.34709200 4.64626710 20.38440000 15.55523480 6.48414360 11.96902380 9.31218420 6.23335485 10.73024220 9.12665400 8.90645655 12.76500840 11.34177420 4.38754560 17.33751780 7.45742080 6.49215390 17.71613040 7.73988600 9.37832580 17.79156600 5.20587220 4.58341485 6.49194420 9.91916640 6.07426170 7.08377610 11.50569740 5.55499560 8.06723160 10.81666140 2.63493030 8.24173710 7.41970340 5.46009315 9.34976700 7.49933000 4.07779920 7.59765360 7.54768960 3.80556150 3.69665790 9.19424280 2.96907675 4.02535410 8.71945060 4.65435330 5.15946030 8.26256040 3.36854595 5.60510460 11.64828800 1.92758880 3.52077300 11.61101860 4.79927610 11.53357260 11.10144240 4.31668875 11.19643890 11.90206920 6.63154830 14.51883120 8.86849860 6.19943025 13.71137400 8.42010080 3.86374260 10.61203440 7.28588600 7.05138375 12.80750490 7.69707600 8.16610320 9.79038540 9.48590140 8.72294625 11.21851050 9.76611040 9.54154485 14.28385020 11.24926860 4.67602560 11.85932550 11.84222920 5.20546620 19.05201420 12.87839460 8.01969165 20.64205950 12.72506660 6.90617070 17.91186240 12.48859500 4.36550955 17.05265400 12.01432940 9.19714380 17.60578920 10.35514000 7.78712400 16.12083270 12.25739080 7.26369945 17.45690550 16.55773980 6.53507310 17.53850250 15.67479260 8.07407730 16.51052610 15.08179020 6.75200910 18.99554010 15.09258880 4.04549415 20.35395540 16.17030160 7.24398435 19.04117430 8.37000220 4.74012210 19.91314440 8.04561800 7.04793585 15.49845540 5.81854400 5.65455555 16.49886450 7.33030960 3.98130390 15.56249940 8.37158560 8.36271030 16.07991150 5.97539900 8.26649175 17.84929110 8.71279040 9.63229680 18.53644320 7.17039900 9.63351855 18.52689930 5.43150980 3.92364060 18.07058160 4.44146780 5.19103080 -------------------------------------------------------------------------------------------------------- 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 563018. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7986. 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 2388 Maximum index for augmentation-charges 1430 (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) : 0.1429443E+04 (-0.4409859E+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 = 15261.54814236 -Hartree energ DENC = -20809.89354397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.95036035 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00643165 eigenvalues EBANDS = -1091.00560888 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1429.44287040 eV energy without entropy = 1429.44930205 energy(sigma->0) = 1429.44501428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1195893E+04 (-0.1120730E+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 = 15261.54814236 -Hartree energ DENC = -20809.89354397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.95036035 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06572922 eigenvalues EBANDS = -2286.97126462 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 233.54937553 eV energy without entropy = 233.48364630 energy(sigma->0) = 233.52746579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5725332E+03 (-0.5673796E+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 = 15261.54814236 -Hartree energ DENC = -20809.89354397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.95036035 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2859.45035761 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -338.98385087 eV energy without entropy = -338.99544668 energy(sigma->0) = -338.98771614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7560949E+02 (-0.7503024E+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 = 15261.54814236 -Hartree energ DENC = -20809.89354397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.95036035 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2935.05985189 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.59334515 eV energy without entropy = -414.60494097 energy(sigma->0) = -414.59721043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1912649E+01 (-0.1905903E+01) number of electron 183.9999942 magnetization augmentation part 8.0333952 magnetization Broyden mixing: rms(total) = 0.41343E+01 rms(broyden)= 0.41318E+01 rms(prec ) = 0.42913E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15261.54814236 -Hartree energ DENC = -20809.89354397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.95036035 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2936.97250050 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50599376 eV energy without entropy = -416.51758957 energy(sigma->0) = -416.50985903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4291342E+02 (-0.1434852E+02) number of electron 183.9999959 magnetization augmentation part 6.1136789 magnetization Broyden mixing: rms(total) = 0.20226E+01 rms(broyden)= 0.20217E+01 rms(prec ) = 0.20594E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1258 1.1258 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15261.54814236 -Hartree energ DENC = -21223.50597327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 446.99463993 PAW double counting = 9945.48746889 -9799.64718544 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2499.72297075 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.59257688 eV energy without entropy = -373.60417270 energy(sigma->0) = -373.59644215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3102783E+01 (-0.1180122E+01) number of electron 183.9999960 magnetization augmentation part 5.8898404 magnetization Broyden mixing: rms(total) = 0.10071E+01 rms(broyden)= 0.10069E+01 rms(prec ) = 0.10324E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2630 1.2630 1.2630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15261.54814236 -Hartree energ DENC = -21348.30292267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 453.94340415 PAW double counting = 14431.96477299 -14286.59149914 entropy T*S EENTRO = 0.01159619 eigenvalues EBANDS = -2378.30499357 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.48979410 eV energy without entropy = -370.50139029 energy(sigma->0) = -370.49365950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1385518E+01 (-0.1724210E+00) number of electron 183.9999960 magnetization augmentation part 5.9391384 magnetization Broyden mixing: rms(total) = 0.42851E+00 rms(broyden)= 0.42848E+00 rms(prec ) = 0.44690E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4665 2.2806 1.0595 1.0595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15261.54814236 -Hartree energ DENC = -21423.99622129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.83588175 PAW double counting = 16611.52913681 -16466.34123241 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2304.93328449 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.10427587 eV energy without entropy = -369.11587168 energy(sigma->0) = -369.10814114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5317512E+00 (-0.6874956E-01) number of electron 183.9999960 magnetization augmentation part 5.9363579 magnetization Broyden mixing: rms(total) = 0.98746E-01 rms(broyden)= 0.98687E-01 rms(prec ) = 0.11888E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3622 2.2770 1.0789 1.0789 1.0140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15261.54814236 -Hartree energ DENC = -21503.83479918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.58585814 PAW double counting = 18252.11052283 -18107.12817101 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -2228.10737923 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.57252468 eV energy without entropy = -368.58412051 energy(sigma->0) = -368.57638996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5972266E-01 (-0.1108169E-01) number of electron 183.9999960 magnetization augmentation part 5.9186400 magnetization Broyden mixing: rms(total) = 0.69899E-01 rms(broyden)= 0.69881E-01 rms(prec ) = 0.87064E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3601 2.2370 1.4605 0.8975 1.1027 1.1027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15261.54814236 -Hartree energ DENC = -21526.25560917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.15046521 PAW double counting = 18283.16350530 -18138.16202359 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -2206.21058354 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.51280202 eV energy without entropy = -368.52439785 energy(sigma->0) = -368.51666730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.3386688E-01 (-0.2747583E-02) number of electron 183.9999960 magnetization augmentation part 5.9145193 magnetization Broyden mixing: rms(total) = 0.40790E-01 rms(broyden)= 0.40782E-01 rms(prec ) = 0.57629E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4242 2.2734 2.2734 0.9520 0.9520 1.0474 1.0474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15261.54814236 -Hartree energ DENC = -21545.37996239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.46836936 PAW double counting = 18273.38521159 -18128.31848506 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -2187.43551241 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.47893514 eV energy without entropy = -368.49053096 energy(sigma->0) = -368.48280042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2208321E-01 (-0.1445774E-02) number of electron 183.9999960 magnetization augmentation part 5.9142328 magnetization Broyden mixing: rms(total) = 0.21671E-01 rms(broyden)= 0.21667E-01 rms(prec ) = 0.36229E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4813 2.5974 2.5974 0.9951 1.1058 1.1058 0.9839 0.9839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15261.54814236 -Hartree energ DENC = -21566.60091211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.79769500 PAW double counting = 18245.68201462 -18100.56689871 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -2166.57019451 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.45685193 eV energy without entropy = -368.46844776 energy(sigma->0) = -368.46071721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2895430E-02 (-0.1547466E-02) number of electron 183.9999960 magnetization augmentation part 5.9109912 magnetization Broyden mixing: rms(total) = 0.14911E-01 rms(broyden)= 0.14906E-01 rms(prec ) = 0.24145E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5031 3.1124 2.5220 1.2807 1.2807 1.0174 1.0174 0.8971 0.8971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15261.54814236 -Hartree energ DENC = -21585.69741742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.05372021 PAW double counting = 18224.78946491 -18079.64810272 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -2147.75306525 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.45395650 eV energy without entropy = -368.46555232 energy(sigma->0) = -368.45782178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9737697E-02 (-0.7646293E-03) number of electron 183.9999960 magnetization augmentation part 5.9118913 magnetization Broyden mixing: rms(total) = 0.10311E-01 rms(broyden)= 0.10305E-01 rms(prec ) = 0.15942E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5999 3.8534 2.5200 1.7186 1.2425 1.2425 0.9829 0.9829 0.9280 0.9280 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15261.54814236 -Hartree energ DENC = -21598.57076162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.14623756 PAW double counting = 18197.71792731 -18052.55930627 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -2134.99923495 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.46369420 eV energy without entropy = -368.47529002 energy(sigma->0) = -368.46755947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1113948E-01 (-0.3745287E-03) number of electron 183.9999960 magnetization augmentation part 5.9106984 magnetization Broyden mixing: rms(total) = 0.62365E-02 rms(broyden)= 0.62337E-02 rms(prec ) = 0.93357E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7267 5.2055 2.5888 2.3474 1.1294 1.1294 0.9840 0.9957 0.9957 0.9454 0.9454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15261.54814236 -Hartree energ DENC = -21609.25767893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.22800671 PAW double counting = 18188.86764705 -18043.70542536 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -2124.40882692 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.47483368 eV energy without entropy = -368.48642950 energy(sigma->0) = -368.47869895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.8687681E-02 (-0.1777505E-03) number of electron 183.9999960 magnetization augmentation part 5.9101097 magnetization Broyden mixing: rms(total) = 0.41569E-02 rms(broyden)= 0.41551E-02 rms(prec ) = 0.58293E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7446 5.6418 2.6180 2.4603 1.1677 1.1677 1.2333 0.9407 1.0398 1.0398 0.9405 0.9405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15261.54814236 -Hartree energ DENC = -21615.16312878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.25767043 PAW double counting = 18189.27595996 -18044.11203415 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -2118.54343258 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.48352136 eV energy without entropy = -368.49511718 energy(sigma->0) = -368.48738663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9302222E-02 (-0.7537557E-04) number of electron 183.9999960 magnetization augmentation part 5.9106205 magnetization Broyden mixing: rms(total) = 0.30925E-02 rms(broyden)= 0.30911E-02 rms(prec ) = 0.41344E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8118 6.2569 3.2045 2.4311 1.7951 1.1326 1.1326 0.9943 0.9943 0.9437 0.9437 0.9565 0.9565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15261.54814236 -Hartree energ DENC = -21617.04232378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.25270238 PAW double counting = 18195.99168402 -18050.82685094 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -2116.66947902 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.49282358 eV energy without entropy = -368.50441940 energy(sigma->0) = -368.49668885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7618862E-02 (-0.4747492E-04) number of electron 183.9999960 magnetization augmentation part 5.9101954 magnetization Broyden mixing: rms(total) = 0.17281E-02 rms(broyden)= 0.17277E-02 rms(prec ) = 0.23322E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8415 6.8967 3.3395 2.2856 2.2856 1.2167 1.2167 1.0439 1.0439 0.8688 0.9396 0.9396 0.9314 0.9314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15261.54814236 -Hartree energ DENC = -21618.48581170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.24624258 PAW double counting = 18202.10178054 -18056.93722426 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -2115.22687336 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.50044244 eV energy without entropy = -368.51203826 energy(sigma->0) = -368.50430772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2613744E-02 (-0.1004532E-04) number of electron 183.9999960 magnetization augmentation part 5.9101793 magnetization Broyden mixing: rms(total) = 0.11650E-02 rms(broyden)= 0.11648E-02 rms(prec ) = 0.16292E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8682 7.2377 3.8235 2.3909 2.3909 1.2395 1.2395 1.0963 1.0963 0.9247 0.9247 0.9756 0.9756 0.9196 0.9196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15261.54814236 -Hartree energ DENC = -21618.86103673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.24199264 PAW double counting = 18202.03755988 -18056.87163967 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -2114.85137607 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.50305619 eV energy without entropy = -368.51465200 energy(sigma->0) = -368.50692146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.2463429E-02 (-0.1155187E-04) number of electron 183.9999960 magnetization augmentation part 5.9101210 magnetization Broyden mixing: rms(total) = 0.75924E-03 rms(broyden)= 0.75907E-03 rms(prec ) = 0.10281E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8844 7.6161 4.1002 2.4308 2.4308 1.5119 1.2062 1.2062 1.0241 1.0241 0.9520 0.9520 1.0031 1.0031 0.9030 0.9030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15261.54814236 -Hartree energ DENC = -21619.12791418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.23787233 PAW double counting = 18202.59719189 -18057.43127109 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -2114.58284234 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.50551962 eV energy without entropy = -368.51711543 energy(sigma->0) = -368.50938489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1019659E-02 (-0.3456220E-05) number of electron 183.9999960 magnetization augmentation part 5.9100516 magnetization Broyden mixing: rms(total) = 0.51532E-03 rms(broyden)= 0.51520E-03 rms(prec ) = 0.69594E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9741 8.0557 4.9002 2.6466 2.6466 2.0185 1.1503 1.1503 1.2093 1.2093 0.9818 0.9818 0.9584 0.9584 0.8871 0.9154 0.9154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15261.54814236 -Hartree energ DENC = -21619.30233287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.23813512 PAW double counting = 18202.21982655 -18057.05405101 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -2114.40956085 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.50653928 eV energy without entropy = -368.51813509 energy(sigma->0) = -368.51040455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.7833267E-03 (-0.3723294E-05) number of electron 183.9999960 magnetization augmentation part 5.9100914 magnetization Broyden mixing: rms(total) = 0.32622E-03 rms(broyden)= 0.32611E-03 rms(prec ) = 0.41673E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9628 8.2383 5.1918 2.8910 2.5116 1.9820 1.3036 1.3036 1.1999 1.1999 1.0178 1.0178 0.9233 0.9233 0.9575 0.9575 0.8741 0.8741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15261.54814236 -Hartree energ DENC = -21619.36721978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.23641756 PAW double counting = 18201.21199160 -18056.04619417 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -2114.34376159 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.50732260 eV energy without entropy = -368.51891842 energy(sigma->0) = -368.51118788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1746366E-03 (-0.4336474E-06) number of electron 183.9999960 magnetization augmentation part 5.9100836 magnetization Broyden mixing: rms(total) = 0.19500E-03 rms(broyden)= 0.19490E-03 rms(prec ) = 0.27162E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9817 8.3511 5.4728 3.0377 2.6163 1.9186 1.9186 1.1972 1.1972 1.0189 1.0189 1.1650 1.1650 0.9187 0.9187 0.9667 0.9667 0.9111 0.9111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15261.54814236 -Hartree energ DENC = -21619.39617826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.23669405 PAW double counting = 18201.18966889 -18056.02388571 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -2114.31523997 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.50749724 eV energy without entropy = -368.51909306 energy(sigma->0) = -368.51136251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1633792E-03 (-0.5283018E-06) number of electron 183.9999960 magnetization augmentation part 5.9100757 magnetization Broyden mixing: rms(total) = 0.18377E-03 rms(broyden)= 0.18368E-03 rms(prec ) = 0.21892E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9867 8.4929 5.7808 3.3016 2.4678 2.2752 1.9740 1.1582 1.1582 1.3036 1.3036 0.9910 0.9910 0.9494 0.9494 0.8895 0.9373 0.9373 0.9437 0.9437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15261.54814236 -Hartree energ DENC = -21619.41268655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.23652740 PAW double counting = 18200.96129231 -18055.79551017 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -2114.29872737 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.50766062 eV energy without entropy = -368.51925644 energy(sigma->0) = -368.51152589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5775720E-04 (-0.2024725E-06) number of electron 183.9999960 magnetization augmentation part 5.9100683 magnetization Broyden mixing: rms(total) = 0.12451E-03 rms(broyden)= 0.12448E-03 rms(prec ) = 0.14904E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0083 8.4442 6.1740 3.6436 2.4678 2.4278 2.0052 1.2757 1.2757 1.3306 1.3306 1.0079 1.0079 0.9196 0.9196 1.1012 1.1012 0.9399 0.9399 0.9268 0.9268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15261.54814236 -Hartree energ DENC = -21619.42964796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.23664064 PAW double counting = 18201.05369805 -18055.88794668 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -2114.28190619 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.50771838 eV energy without entropy = -368.51931419 energy(sigma->0) = -368.51158365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.4163672E-04 (-0.2038030E-06) number of electron 183.9999960 magnetization augmentation part 5.9100755 magnetization Broyden mixing: rms(total) = 0.88427E-04 rms(broyden)= 0.88363E-04 rms(prec ) = 0.10171E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0319 8.6016 6.5482 4.2350 2.6015 2.5452 1.8631 1.2395 1.2395 1.5184 1.3045 1.3045 0.9970 0.9970 0.9209 0.9209 1.0499 1.0499 1.0022 0.9132 0.9092 0.9092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15261.54814236 -Hartree energ DENC = -21619.43947109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.23659223 PAW double counting = 18201.04171038 -18055.87594730 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -2114.27208801 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.50776001 eV energy without entropy = -368.51935583 energy(sigma->0) = -368.51162529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1616632E-04 (-0.9043154E-07) number of electron 183.9999960 magnetization augmentation part 5.9100682 magnetization Broyden mixing: rms(total) = 0.74411E-04 rms(broyden)= 0.74392E-04 rms(prec ) = 0.82350E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0213 8.5927 6.8444 4.3030 2.7574 2.5698 1.8160 1.8160 1.2828 1.2828 1.2326 1.2326 1.0008 1.0008 1.2773 0.9191 0.9191 0.9814 0.9814 0.9898 0.9077 0.8808 0.8808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15261.54814236 -Hartree energ DENC = -21619.44869636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.23670001 PAW double counting = 18201.04709382 -18055.88131776 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -2114.26299965 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.50777618 eV energy without entropy = -368.51937200 energy(sigma->0) = -368.51164145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7914081E-05 (-0.4193127E-07) number of electron 183.9999960 magnetization augmentation part 5.9100682 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15261.54814236 -Hartree energ DENC = -21619.44957765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.23664991 PAW double counting = 18201.09191288 -18055.92612680 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -2114.26208620 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.50778409 eV energy without entropy = -368.51937991 energy(sigma->0) = -368.51164937 -------------------------------------------------------------------------------------------------------- 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 -57.4989 2 -57.4901 3 -57.9617 4 -57.9255 5 -57.5440 6 -58.0157 7 -93.0035 8 -93.4415 9 -93.3167 10 -94.1759 11 -93.0615 12 -93.4721 13 -93.8268 14 -93.3704 15 -92.9034 16 -92.8679 17 -79.3539 18 -79.6175 19 -80.4112 20 -80.2022 21 -78.9431 22 -80.2563 23 -80.3764 24 -80.2925 25 -72.4096 26 -72.5412 27 -72.6936 28 -72.1042 29 -72.4826 30 -72.3919 31 -41.6930 32 -41.5561 33 -43.3857 34 -41.2843 35 -41.2806 36 -41.3614 37 -41.7618 38 -41.7997 39 -41.7355 40 -44.6951 41 -44.6285 42 -42.2039 43 -40.2241 44 -39.1851 45 -41.1545 46 -39.7174 47 -39.9158 48 -43.1103 49 -43.1069 50 -39.1367 51 -43.3351 52 -41.9776 53 -42.0012 54 -42.5103 55 -40.5774 56 -40.3845 57 -39.6903 58 -41.6716 59 -41.6593 60 -41.5148 61 -44.6385 62 -44.6358 63 -39.8903 64 -39.9252 65 -39.9207 66 -39.7842 67 -39.6163 68 -39.9047 69 -43.1588 70 -43.0407 71 -43.1403 72 -43.1351 E-fermi : -3.5896 XC(G=0): -1.0348 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.9752 2.00000 2 -24.9554 2.00000 3 -24.4623 2.00000 4 -24.4296 2.00000 5 -24.4134 2.00000 6 -24.0612 2.00000 7 -23.5330 2.00000 8 -22.6894 2.00000 9 -20.7539 2.00000 10 -20.6774 2.00000 11 -20.5194 2.00000 12 -20.3490 2.00000 13 -19.6285 2.00000 14 -19.2623 2.00000 15 -17.6197 2.00000 16 -17.2345 2.00000 17 -16.7763 2.00000 18 -16.7257 2.00000 19 -16.3230 2.00000 20 -14.8408 2.00000 21 -13.6445 2.00000 22 -13.5653 2.00000 23 -13.4617 2.00000 24 -13.3656 2.00000 25 -13.0469 2.00000 26 -12.8617 2.00000 27 -12.5115 2.00000 28 -12.4106 2.00000 29 -12.3060 2.00000 30 -12.2102 2.00000 31 -11.6080 2.00000 32 -11.5417 2.00000 33 -11.5207 2.00000 34 -11.4882 2.00000 35 -11.3059 2.00000 36 -11.1827 2.00000 37 -10.7852 2.00000 38 -10.5260 2.00000 39 -10.2979 2.00000 40 -10.1957 2.00000 41 -10.1887 2.00000 42 -10.0106 2.00000 43 -9.9976 2.00000 44 -9.8779 2.00000 45 -9.7470 2.00000 46 -9.7459 2.00000 47 -9.5463 2.00000 48 -9.5127 2.00000 49 -9.4296 2.00000 50 -9.3879 2.00000 51 -9.3160 2.00000 52 -9.2440 2.00000 53 -9.0946 2.00000 54 -9.0311 2.00000 55 -8.9863 2.00000 56 -8.8386 2.00000 57 -8.6620 2.00000 58 -8.6179 2.00000 59 -8.4552 2.00000 60 -8.4171 2.00000 61 -8.3251 2.00000 62 -8.2490 2.00000 63 -8.1497 2.00000 64 -8.1166 2.00000 65 -8.0042 2.00000 66 -7.9005 2.00000 67 -7.8760 2.00000 68 -7.7840 2.00000 69 -7.7554 2.00000 70 -7.5283 2.00000 71 -7.3925 2.00000 72 -7.3440 2.00000 73 -7.2475 2.00000 74 -7.1556 2.00000 75 -6.9840 2.00000 76 -6.9322 2.00000 77 -6.8805 2.00000 78 -6.7948 2.00000 79 -6.6028 2.00000 80 -6.5758 2.00000 81 -6.4531 2.00000 82 -6.2056 2.00000 83 -6.0986 2.00000 84 -6.0313 2.00000 85 -5.9549 2.00000 86 -5.9022 2.00000 87 -5.7734 2.00000 88 -5.6531 2.00000 89 -5.5878 2.00000 90 -5.4618 2.00000 91 -4.4795 2.00000 92 -3.7579 2.00000 93 -1.7113 -0.00000 94 -0.8943 -0.00000 95 -0.8485 -0.00000 96 -0.7219 -0.00000 97 -0.5480 -0.00000 98 -0.4458 -0.00000 99 -0.2704 -0.00000 100 -0.2629 -0.00000 101 -0.0916 -0.00000 102 -0.0379 -0.00000 103 0.0593 -0.00000 104 0.1065 -0.00000 105 0.1814 -0.00000 106 0.2100 -0.00000 107 0.2586 -0.00000 108 0.3025 -0.00000 109 0.3855 -0.00000 110 0.4182 -0.00000 111 0.4494 -0.00000 112 0.5046 -0.00000 113 0.5395 -0.00000 114 0.5960 -0.00000 115 0.6448 -0.00000 116 0.6728 -0.00000 117 0.6885 -0.00000 118 0.7193 -0.00000 119 0.7455 -0.00000 120 0.7610 -0.00000 121 0.7962 -0.00000 122 0.8129 -0.00000 123 0.8617 -0.00000 124 0.8759 -0.00000 125 0.9104 -0.00000 126 0.9567 -0.00000 127 0.9953 -0.00000 128 1.0045 -0.00000 129 1.0582 -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 10.175 13.531 0.001 0.003 -0.001 -0.003 -0.010 0.003 13.531 17.991 0.001 0.004 -0.001 -0.004 -0.013 0.004 0.001 0.001 -4.311 0.001 -0.003 8.436 -0.003 0.005 0.003 0.004 0.001 -4.309 0.001 -0.003 8.432 -0.001 -0.001 -0.001 -0.003 0.001 -4.305 0.005 -0.001 8.423 -0.003 -0.004 8.436 -0.003 0.005 -18.641 0.005 -0.010 -0.010 -0.013 -0.003 8.432 -0.001 0.005 -18.633 0.003 0.003 0.004 0.005 -0.001 8.423 -0.010 0.003 -18.617 total augmentation occupancy for first ion, spin component: 1 7.357 -3.134 0.083 0.185 -0.020 0.012 0.029 -0.003 -3.134 1.362 -0.062 -0.148 0.025 -0.007 -0.016 0.002 0.083 -0.062 1.592 -0.003 -0.008 0.138 -0.003 0.005 0.185 -0.148 -0.003 1.594 0.009 -0.003 0.133 -0.001 -0.020 0.025 -0.008 0.009 1.628 0.005 -0.001 0.126 0.012 -0.007 0.138 -0.003 0.005 0.012 -0.001 0.001 0.029 -0.016 -0.003 0.133 -0.001 -0.001 0.011 -0.000 -0.003 0.002 0.005 -0.001 0.126 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 4226.51724 4730.89761 6304.12085 546.92995 -572.26017 1038.63777 Hartree 6214.95503 6891.82441 8512.67302 509.34212 -508.38585 1052.13015 E(xc) -718.48428 -719.67435 -719.12709 -0.20802 -0.52398 -0.46741 Local -12420.33567-13621.77357-16790.74310 -1056.20682 1058.85096 -2097.98441 n-local -53.26484 -51.71837 -50.39340 0.58096 5.17664 -0.02303 augment 9.48765 10.33177 8.62656 -0.35651 1.02626 -0.23899 Kinetic 2720.95794 2729.70553 2699.45510 13.48703 17.10187 4.75267 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -7.4041874 -17.6442322 -22.6253323 13.5687088 0.9857247 -3.1932307 in kB -1.3180913 -3.1410210 -4.0277549 2.4154975 0.1754784 -0.5684580 external PRESSURE = -2.8289557 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 ----------------------------------------------------------------------------------------------- 0.116E+03 -.314E+02 -.108E+03 -.115E+03 0.302E+02 0.105E+03 -.102E+01 0.110E+01 0.318E+01 0.295E-04 -.177E-04 0.649E-04 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-.290E+00 0.430E-05 0.214E-07 -.288E-04 -.263E+02 -.552E+02 -.585E+02 0.271E+02 0.623E+02 0.605E+02 -.880E+00 -.700E+01 -.188E+01 0.989E-05 0.166E-05 -.169E-04 -.771E+02 0.568E+02 -.479E+02 0.821E+02 -.603E+02 0.495E+02 -.544E+01 0.385E+01 -.178E+01 0.170E-04 -.792E-05 -.231E-04 -.716E+02 0.115E+02 0.657E+02 0.770E+02 -.990E+01 -.707E+02 -.521E+01 -.159E+01 0.483E+01 0.191E-04 0.337E-04 -.479E-05 -.358E+02 0.846E+02 -.317E+02 0.377E+02 -.902E+02 0.360E+02 -.191E+01 0.549E+01 -.427E+01 -.340E-05 0.175E-04 0.233E-04 ----------------------------------------------------------------------------------------------- 0.398E+02 -.348E+02 -.195E+02 0.163E-12 0.327E-12 0.711E-13 -.398E+02 0.348E+02 0.196E+02 0.439E-04 -.912E-03 -.969E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.82008 10.49433 5.19288 -0.140179 -0.015665 0.017709 8.39959 7.88449 4.47703 -0.012392 -0.014937 0.022053 4.49315 9.06560 3.71817 -0.025909 -0.010286 -0.035837 19.56965 12.94132 6.99405 1.173135 1.795492 1.015111 17.15324 11.82892 8.01430 -1.648641 -1.828314 -1.673671 17.48873 15.54077 6.98001 0.339476 -0.118821 -0.038634 8.41367 9.74831 4.56336 0.085745 0.126073 0.098853 5.43402 10.66160 3.98459 -0.069179 0.003569 -0.003088 11.08622 10.72211 5.67323 -2.846866 -3.161366 3.126532 13.25694 9.14799 5.08738 2.653662 2.945986 2.524235 11.54287 8.33628 7.61750 0.038550 -0.917272 -0.081050 18.46254 11.70743 6.56946 -5.766794 -1.807949 -1.701623 19.02266 14.62201 6.28429 -0.087783 -0.123342 -0.016016 18.74270 8.46166 6.22368 0.310339 -0.343497 -0.660198 16.76140 6.45747 5.17235 -0.267907 0.249158 -0.275645 16.63767 7.36121 8.13205 -0.652511 -0.024079 -0.796948 8.81845 10.37662 3.08864 -0.121992 -0.020566 -0.030728 9.52277 10.23562 5.68516 -0.623086 -0.147840 0.211941 6.17369 11.20875 2.58422 -0.125814 0.041341 -0.132751 4.37101 11.86754 4.40537 -0.283471 0.094472 0.065661 17.53257 11.80461 5.04967 2.267470 1.480238 0.211357 18.64261 10.05918 6.61312 1.180928 -0.435861 -0.244906 18.80102 14.34709 4.64627 0.333994 0.395364 -0.055910 20.38440 15.55523 6.48414 -0.077486 0.636723 0.236715 11.96902 9.31218 6.23335 -0.024687 0.251911 -0.945845 10.73024 9.12665 8.90646 -0.114759 0.422581 0.075901 12.76501 11.34177 4.38755 3.236501 -2.204782 2.781140 17.33752 7.45742 6.49215 0.250466 0.367224 0.615298 17.71613 7.73989 9.37833 1.159038 -0.432356 0.664106 17.79157 5.20587 4.58341 -0.111162 0.007799 0.136976 6.49194 9.91917 6.07426 -0.055415 0.002419 0.014059 7.08378 11.50570 5.55500 -0.025207 -0.071421 -0.048279 8.06723 10.81666 2.63493 0.061918 -0.017163 0.005269 8.24174 7.41970 5.46009 -0.020578 0.008257 0.051338 9.34977 7.49933 4.07780 0.006192 0.036003 -0.029219 7.59765 7.54769 3.80556 -0.033743 -0.077170 -0.057816 3.69666 9.19424 2.96908 -0.003373 -0.031535 -0.006900 4.02535 8.71945 4.65435 0.007189 0.011612 -0.020281 5.15946 8.26256 3.36855 -0.009578 0.004237 -0.011599 5.60510 11.64829 1.92759 0.098431 -0.058924 0.091806 3.52077 11.61102 4.79928 0.109172 0.036946 -0.054613 11.53357 11.10144 4.31669 -2.205311 -0.197695 -3.689261 11.19644 11.90207 6.63155 -0.160654 -0.370840 0.294412 14.51883 8.86850 6.19943 -1.363907 0.265789 -1.719490 13.71137 8.42010 3.86374 -0.790395 0.057043 -0.244703 10.61203 7.28589 7.05138 0.133615 0.138692 0.375801 12.80750 7.69708 8.16610 -0.344542 0.265190 -0.226735 9.79039 9.48590 8.72295 0.100496 -0.080315 0.044825 11.21851 9.76611 9.54154 -0.027952 -0.236079 -0.206639 14.28385 11.24927 4.67603 -1.376368 0.081870 -0.768444 11.85933 11.84223 5.20547 4.199738 2.857924 -1.528069 19.05201 12.87839 8.01969 1.678246 0.547946 -0.475812 20.64206 12.72507 6.90617 0.088002 0.510223 0.215270 17.91186 12.48859 4.36551 -0.851816 -1.364345 1.838447 17.05265 12.01433 9.19714 0.448147 -0.082056 -2.777942 17.60579 10.35514 7.78712 -2.519608 3.181680 1.293477 16.12083 12.25739 7.26370 2.439209 -1.810168 2.660102 17.45691 16.55774 6.53507 0.152489 -0.227248 0.030696 17.53850 15.67479 8.07408 0.040163 -0.060682 -0.050511 16.51053 15.08179 6.75201 0.296967 -0.178846 -0.029862 18.99554 15.09259 4.04549 -0.092903 -0.199750 0.177083 20.35396 16.17030 7.24398 0.091300 -0.140292 -0.342133 19.04117 8.37000 4.74012 -0.023064 -0.078445 0.348434 19.91314 8.04562 7.04794 -0.027082 -0.254260 -0.058395 15.49846 5.81854 5.65456 0.084716 0.013858 0.039029 16.49886 7.33031 3.98130 0.037530 -0.100423 0.114579 15.56250 8.37159 8.36271 -0.022522 -0.072525 -0.241610 16.07991 5.97540 8.26649 0.155219 0.080038 0.026143 17.84929 8.71279 9.63230 -0.029203 0.126010 0.120429 18.53644 7.17040 9.63352 -0.441179 0.338007 -0.180199 18.52690 5.43151 3.92364 0.126750 0.033244 -0.107946 18.07058 4.44147 5.19103 0.040231 -0.097808 0.024518 ----------------------------------------------------------------------------------- total drift: 0.017826 0.019291 0.005978 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -368.5077840945 eV energy without entropy= -368.5193799097 energy(sigma->0) = -368.51164937 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.672 1.502 0.013 2.188 2 0.672 1.507 0.017 2.196 3 0.672 1.504 0.017 2.193 4 0.681 1.514 0.014 2.209 5 0.659 1.276 0.008 1.943 6 0.669 1.482 0.017 2.168 7 0.670 0.969 0.337 1.977 8 0.674 0.967 0.323 1.964 9 0.676 1.013 0.338 2.028 10 0.688 0.818 0.154 1.660 11 0.677 0.974 0.233 1.884 12 0.671 0.929 0.323 1.923 13 0.667 0.930 0.306 1.903 14 0.671 0.952 0.268 1.890 15 0.678 0.978 0.236 1.892 16 0.680 0.983 0.238 1.901 17 1.244 2.948 0.010 4.203 18 1.243 2.970 0.006 4.219 19 1.242 2.951 0.010 4.203 20 1.245 2.945 0.010 4.201 21 1.254 2.859 0.008 4.121 22 1.241 2.977 0.005 4.223 23 1.244 2.942 0.010 4.197 24 1.247 2.938 0.011 4.196 25 0.982 2.187 0.007 3.175 26 0.965 2.227 0.014 3.205 27 1.126 1.770 0.010 2.906 28 0.974 2.179 0.006 3.160 29 0.963 2.244 0.014 3.221 30 0.965 2.236 0.014 3.215 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.148 0.006 0.000 0.154 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 0.165 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.153 0.006 0.000 0.159 41 0.154 0.006 0.000 0.160 42 0.146 0.004 0.000 0.150 43 0.147 0.001 0.000 0.147 44 0.131 0.000 0.000 0.131 45 0.144 0.001 0.000 0.145 46 0.150 0.001 0.000 0.150 47 0.147 0.001 0.000 0.148 48 0.159 0.004 0.000 0.164 49 0.158 0.004 0.000 0.162 50 0.111 0.000 0.000 0.112 51 0.135 0.003 0.000 0.139 52 0.147 0.002 0.000 0.149 53 0.158 0.002 0.000 0.160 54 0.136 0.004 0.000 0.140 55 0.140 0.002 0.000 0.142 56 0.109 0.001 0.000 0.110 57 0.124 0.001 0.000 0.125 58 0.160 0.002 0.000 0.162 59 0.161 0.002 0.000 0.163 60 0.159 0.002 0.000 0.162 61 0.152 0.006 0.000 0.158 62 0.152 0.006 0.000 0.158 63 0.149 0.001 0.000 0.150 64 0.153 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.150 0.001 0.000 0.151 67 0.151 0.001 0.000 0.151 68 0.151 0.001 0.000 0.151 69 0.161 0.004 0.000 0.165 70 0.158 0.004 0.000 0.161 71 0.162 0.004 0.000 0.166 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.03 54.77 2.98 90.79 total amount of memory used by VASP MPI-rank0 563018. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7986. 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): 662.040 User time (sec): 597.896 System time (sec): 64.144 Elapsed time (sec): 662.056 Maximum memory used (kb): 1292300. Average memory used (kb): N/A Minor page faults: 368125 Major page faults: 0 Voluntary context switches: 10832