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 13:34:50 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 0.218 0.526 0.332- 31 1.11 32 1.11 8 1.85 7 1.88 2 0.270 0.396 0.282- 36 1.08 34 1.09 35 1.10 7 1.85 3 0.140 0.455 0.233- 38 1.10 39 1.11 37 1.11 8 1.88 4 0.632 0.654 0.483- 52 1.15 13 1.77 12 1.94 5 0.537 0.584 0.473- 56 1.08 55 1.15 51 1.17 57 1.25 12 1.99 6 0.592 0.777 0.482- 58 1.07 60 1.07 59 1.09 13 1.68 7 0.272 0.488 0.291- 17 1.65 18 1.71 2 1.85 1 1.88 8 0.172 0.535 0.251- 20 1.67 19 1.69 1 1.85 3 1.88 9 0.365 0.543 0.371- 43 1.35 42 1.41 18 1.72 25 1.82 10 0.460 0.483 0.371- 45 1.29 44 1.71 27 1.83 25 1.85 11 0.377 0.421 0.496- 47 1.53 46 1.56 26 1.73 25 1.83 12 0.601 0.576 0.436- 22 1.63 21 1.80 4 1.94 5 1.99 13 0.633 0.734 0.432- 24 1.60 23 1.65 6 1.68 4 1.77 14 0.632 0.417 0.430- 64 1.46 63 1.52 28 1.71 22 1.72 15 0.569 0.323 0.362- 65 1.50 66 1.55 28 1.60 30 1.71 16 0.563 0.371 0.556- 67 1.44 68 1.51 29 1.69 28 1.80 17 0.285 0.523 0.195- 33 0.99 7 1.65 18 0.314 0.505 0.365- 7 1.71 9 1.72 19 0.196 0.560 0.155- 40 0.95 8 1.69 20 0.135 0.596 0.275- 41 0.96 8 1.67 21 0.605 0.582 0.317- 54 1.03 12 1.80 22 0.616 0.499 0.449- 12 1.63 14 1.72 23 0.636 0.711 0.327- 61 1.00 13 1.65 24 0.683 0.756 0.454- 62 1.09 13 1.60 25 0.402 0.478 0.414- 9 1.82 11 1.83 10 1.85 26 0.348 0.464 0.578- 49 1.00 48 1.02 11 1.73 27 0.478 0.568 0.397- 10 1.83 28 0.585 0.369 0.445- 15 1.60 14 1.71 16 1.80 29 0.597 0.388 0.641- 69 0.99 70 1.02 16 1.69 30 0.602 0.260 0.323- 71 1.02 72 1.03 15 1.71 31 0.206 0.497 0.391- 1 1.11 32 0.226 0.577 0.356- 1 1.11 33 0.260 0.543 0.162- 17 0.99 34 0.266 0.374 0.348- 2 1.09 35 0.302 0.378 0.256- 2 1.10 36 0.244 0.378 0.239- 2 1.08 37 0.113 0.460 0.182- 3 1.11 38 0.125 0.436 0.295- 3 1.10 39 0.163 0.416 0.209- 3 1.11 40 0.178 0.584 0.113- 19 0.95 41 0.108 0.585 0.304- 20 0.96 42 0.369 0.556 0.278- 9 1.41 43 0.362 0.596 0.427- 9 1.35 44 0.476 0.411 0.425- 10 1.71 45 0.458 0.483 0.286- 10 1.29 46 0.347 0.372 0.445- 11 1.56 47 0.420 0.387 0.526- 11 1.53 48 0.316 0.474 0.561- 26 1.02 49 0.369 0.489 0.619- 26 1.00 50 0.519 0.569 0.331- 51 0.514 0.541 0.450- 56 0.66 5 1.17 52 0.629 0.639 0.557- 4 1.15 53 0.663 0.604 0.450- 54 0.616 0.629 0.301- 21 1.03 55 0.529 0.561 0.541- 5 1.15 56 0.526 0.553 0.418- 51 0.66 5 1.08 57 0.530 0.645 0.469- 5 1.25 58 0.593 0.825 0.451- 6 1.07 59 0.594 0.781 0.554- 6 1.09 60 0.562 0.750 0.466- 6 1.07 61 0.643 0.753 0.294- 23 1.00 62 0.687 0.801 0.495- 24 1.09 63 0.645 0.420 0.332- 14 1.52 64 0.672 0.403 0.483- 14 1.46 65 0.527 0.292 0.393- 15 1.50 66 0.559 0.366 0.278- 15 1.55 67 0.525 0.416 0.556- 16 1.44 68 0.546 0.299 0.564- 16 1.51 69 0.604 0.435 0.656- 29 0.99 70 0.624 0.356 0.652- 29 1.02 71 0.628 0.270 0.279- 30 1.02 72 0.613 0.222 0.364- 30 1.03 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) 0.217850310 0.525841000 0.331958150 0.270287210 0.396102370 0.282405900 0.139830740 0.454962620 0.232971490 0.631709000 0.653837240 0.482877430 0.537167050 0.583860520 0.472781490 0.591884370 0.776608290 0.481862300 0.271669180 0.488218830 0.291205980 0.171629210 0.534872860 0.251089830 0.364943140 0.542992600 0.370664450 0.459643120 0.482592280 0.371421790 0.377455750 0.421149510 0.495939920 0.600734530 0.576302190 0.436393350 0.633081270 0.733784420 0.432498200 0.631841310 0.417027000 0.429811740 0.569427720 0.323441890 0.362463110 0.562506120 0.370659080 0.555752880 0.285028620 0.523369520 0.194988410 0.313730010 0.504687350 0.364914930 0.195923090 0.560013150 0.155256240 0.135447460 0.595930720 0.275428290 0.604595380 0.581501080 0.316966100 0.615787080 0.498554020 0.448711630 0.635510590 0.711382480 0.326815720 0.683033520 0.756068430 0.453807080 0.401831550 0.478197740 0.413536050 0.348235910 0.463624770 0.577529600 0.478133040 0.567887160 0.396666710 0.585151620 0.368850550 0.444772630 0.597399240 0.387817740 0.641223650 0.602467600 0.260268130 0.322572580 0.206105660 0.497216660 0.390692130 0.225596050 0.577224260 0.355805850 0.259608870 0.542686850 0.162235310 0.265636430 0.373787580 0.348336770 0.302235650 0.378247800 0.256308620 0.244186780 0.378337980 0.238525360 0.113249060 0.460089530 0.182341890 0.124618880 0.436417790 0.295276930 0.163148760 0.415994970 0.209359760 0.178295040 0.583642030 0.112864590 0.107766980 0.585065920 0.303735460 0.369025540 0.556071950 0.278374460 0.361742420 0.595623540 0.426660900 0.476090630 0.410845650 0.424671100 0.457698590 0.483414080 0.285680440 0.346536890 0.371586070 0.444579920 0.420467560 0.387477350 0.526448900 0.315935600 0.473983190 0.561464350 0.368559140 0.488692870 0.618771540 0.519048920 0.569345260 0.331044200 0.513640640 0.540518620 0.449911180 0.629222900 0.639194260 0.556508000 0.662907790 0.604352690 0.449645870 0.615965900 0.628820220 0.301080590 0.529475210 0.560696380 0.541441040 0.525660150 0.553475310 0.417726020 0.530335990 0.645334310 0.468514900 0.592794080 0.824841000 0.451292220 0.594178860 0.781076090 0.554383120 0.562024810 0.750023300 0.465767040 0.643272690 0.752976030 0.293578450 0.686718880 0.800550480 0.494598900 0.644531170 0.420039330 0.331541660 0.671508460 0.402582830 0.483384180 0.526780600 0.291821460 0.393140620 0.559366570 0.365868890 0.278129220 0.525313490 0.416342510 0.555778110 0.546027870 0.299491090 0.564358130 0.604299950 0.434648170 0.656372100 0.623877250 0.356468750 0.651851630 0.627682130 0.270022340 0.278531860 0.612604240 0.222002100 0.363807240 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) 0.21785031 0.52584100 0.33195815 0.27028721 0.39610237 0.28240590 0.13983074 0.45496262 0.23297149 0.63170900 0.65383724 0.48287743 0.53716705 0.58386052 0.47278149 0.59188437 0.77660829 0.48186230 0.27166918 0.48821883 0.29120598 0.17162921 0.53487286 0.25108983 0.36494314 0.54299260 0.37066445 0.45964312 0.48259228 0.37142179 0.37745575 0.42114951 0.49593992 0.60073453 0.57630219 0.43639335 0.63308127 0.73378442 0.43249820 0.63184131 0.41702700 0.42981174 0.56942772 0.32344189 0.36246311 0.56250612 0.37065908 0.55575288 0.28502862 0.52336952 0.19498841 0.31373001 0.50468735 0.36491493 0.19592309 0.56001315 0.15525624 0.13544746 0.59593072 0.27542829 0.60459538 0.58150108 0.31696610 0.61578708 0.49855402 0.44871163 0.63551059 0.71138248 0.32681572 0.68303352 0.75606843 0.45380708 0.40183155 0.47819774 0.41353605 0.34823591 0.46362477 0.57752960 0.47813304 0.56788716 0.39666671 0.58515162 0.36885055 0.44477263 0.59739924 0.38781774 0.64122365 0.60246760 0.26026813 0.32257258 0.20610566 0.49721666 0.39069213 0.22559605 0.57722426 0.35580585 0.25960887 0.54268685 0.16223531 0.26563643 0.37378758 0.34833677 0.30223565 0.37824780 0.25630862 0.24418678 0.37833798 0.23852536 0.11324906 0.46008953 0.18234189 0.12461888 0.43641779 0.29527693 0.16314876 0.41599497 0.20935976 0.17829504 0.58364203 0.11286459 0.10776698 0.58506592 0.30373546 0.36902554 0.55607195 0.27837446 0.36174242 0.59562354 0.42666090 0.47609063 0.41084565 0.42467110 0.45769859 0.48341408 0.28568044 0.34653689 0.37158607 0.44457992 0.42046756 0.38747735 0.52644890 0.31593560 0.47398319 0.56146435 0.36855914 0.48869287 0.61877154 0.51904892 0.56934526 0.33104420 0.51364064 0.54051862 0.44991118 0.62922290 0.63919426 0.55650800 0.66290779 0.60435269 0.44964587 0.61596590 0.62882022 0.30108059 0.52947521 0.56069638 0.54144104 0.52566015 0.55347531 0.41772602 0.53033599 0.64533431 0.46851490 0.59279408 0.82484100 0.45129222 0.59417886 0.78107609 0.55438312 0.56202481 0.75002330 0.46576704 0.64327269 0.75297603 0.29357845 0.68671888 0.80055048 0.49459890 0.64453117 0.42003933 0.33154166 0.67150846 0.40258283 0.48338418 0.52678060 0.29182146 0.39314062 0.55936657 0.36586889 0.27812922 0.52531349 0.41634251 0.55577811 0.54602787 0.29949109 0.56435813 0.60429995 0.43464817 0.65637210 0.62387725 0.35646875 0.65185163 0.62768213 0.27002234 0.27853186 0.61260424 0.22200210 0.36380724 position of ions in cartesian coordinates (Angst): 6.53550930 10.51682000 4.97937225 8.10861630 7.92204740 4.23608850 4.19492220 9.09925240 3.49457235 18.95127000 13.07674480 7.24316145 16.11501150 11.67721040 7.09172235 17.75653110 15.53216580 7.22793450 8.15007540 9.76437660 4.36808970 5.14887630 10.69745720 3.76634745 10.94829420 10.85985200 5.55996675 13.78929360 9.65184560 5.57132685 11.32367250 8.42299020 7.43909880 18.02203590 11.52604380 6.54590025 18.99243810 14.67568840 6.48747300 18.95523930 8.34054000 6.44717610 17.08283160 6.46883780 5.43694665 16.87518360 7.41318160 8.33629320 8.55085860 10.46739040 2.92482615 9.41190030 10.09374700 5.47372395 5.87769270 11.20026300 2.32884360 4.06342380 11.91861440 4.13142435 18.13786140 11.63002160 4.75449150 18.47361240 9.97108040 6.73067445 19.06531770 14.22764960 4.90223580 20.49100560 15.12136860 6.80710620 12.05494650 9.56395480 6.20304075 10.44707730 9.27249540 8.66294400 14.34399120 11.35774320 5.95000065 17.55454860 7.37701100 6.67158945 17.92197720 7.75635480 9.61835475 18.07402800 5.20536260 4.83858870 6.18316980 9.94433320 5.86038195 6.76788150 11.54448520 5.33708775 7.78826610 10.85373700 2.43352965 7.96909290 7.47575160 5.22505155 9.06706950 7.56495600 3.84462930 7.32560340 7.56675960 3.57788040 3.39747180 9.20179060 2.73512835 3.73856640 8.72835580 4.42915395 4.89446280 8.31989940 3.14039640 5.34885120 11.67284060 1.69296885 3.23300940 11.70131840 4.55603190 11.07076620 11.12143900 4.17561690 10.85227260 11.91247080 6.39991350 14.28271890 8.21691300 6.37006650 13.73095770 9.66828160 4.28520660 10.39610670 7.43172140 6.66869880 12.61402680 7.74954700 7.89673350 9.47806800 9.47966380 8.42196525 11.05677420 9.77385740 9.28157310 15.57146760 11.38690520 4.96566300 15.40921920 10.81037240 6.74866770 18.87668700 12.78388520 8.34762000 19.88723370 12.08705380 6.74468805 18.47897700 12.57640440 4.51620885 15.88425630 11.21392760 8.12161560 15.76980450 11.06950620 6.26589030 15.91007970 12.90668620 7.02772350 17.78382240 16.49682000 6.76938330 17.82536580 15.62152180 8.31574680 16.86074430 15.00046600 6.98650560 19.29818070 15.05952060 4.40367675 20.60156640 16.01100960 7.41898350 19.33593510 8.40078660 4.97312490 20.14525380 8.05165660 7.25076270 15.80341800 5.83642920 5.89710930 16.78099710 7.31737780 4.17193830 15.75940470 8.32685020 8.33667165 16.38083610 5.98982180 8.46537195 18.12899850 8.69296340 9.84558150 18.71631750 7.12937500 9.77777445 18.83046390 5.40044680 4.17797790 18.37812720 4.44004200 5.45710860 -------------------------------------------------------------------------------------------------------- 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 563015. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7983. 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 2390 Maximum index for augmentation-charges 1428 (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) : 0.1441431E+04 (-0.4421748E+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 = 15327.12865601 -Hartree energ DENC = -20856.96322470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.17980016 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.05079838 eigenvalues EBANDS = -1098.71330864 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1441.43107664 eV energy without entropy = 1441.48187502 energy(sigma->0) = 1441.44800943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1201216E+04 (-0.1126832E+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 = 15327.12865601 -Hartree energ DENC = -20856.96322470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.17980016 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04087450 eigenvalues EBANDS = -2300.02089981 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 240.21515835 eV energy without entropy = 240.17428385 energy(sigma->0) = 240.20153351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5820233E+03 (-0.5764843E+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 = 15327.12865601 -Hartree energ DENC = -20856.96322470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.17980016 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2882.01492620 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -341.80814673 eV energy without entropy = -341.81974254 energy(sigma->0) = -341.81201200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7312707E+02 (-0.7253967E+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 = 15327.12865601 -Hartree energ DENC = -20856.96322470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.17980016 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2955.14200053 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.93522106 eV energy without entropy = -414.94681687 energy(sigma->0) = -414.93908633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1800681E+01 (-0.1794100E+01) number of electron 183.9999930 magnetization augmentation part 8.0931926 magnetization Broyden mixing: rms(total) = 0.42324E+01 rms(broyden)= 0.42299E+01 rms(prec ) = 0.43944E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15327.12865601 -Hartree energ DENC = -20856.96322470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.17980016 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2956.94268107 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73590160 eV energy without entropy = -416.74749741 energy(sigma->0) = -416.73976687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4466971E+02 (-0.1463763E+02) number of electron 183.9999942 magnetization augmentation part 6.1060534 magnetization Broyden mixing: rms(total) = 0.20806E+01 rms(broyden)= 0.20797E+01 rms(prec ) = 0.21191E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1106 1.1106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15327.12865601 -Hartree energ DENC = -21283.44541548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.69404735 PAW double counting = 10041.79970736 -9896.16066427 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2505.33582781 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.06619543 eV energy without entropy = -372.07779124 energy(sigma->0) = -372.07006070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.3383404E+01 (-0.1211505E+01) number of electron 183.9999944 magnetization augmentation part 5.9192276 magnetization Broyden mixing: rms(total) = 0.10592E+01 rms(broyden)= 0.10590E+01 rms(prec ) = 0.10859E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2634 1.2634 1.2634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15327.12865601 -Hartree energ DENC = -21406.75982177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 455.54081456 PAW double counting = 14574.82808040 -14429.69818147 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2384.97564056 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.68279141 eV energy without entropy = -368.69438723 energy(sigma->0) = -368.68665669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1579898E+01 (-0.2085777E+00) number of electron 183.9999944 magnetization augmentation part 5.9653595 magnetization Broyden mixing: rms(total) = 0.43192E+00 rms(broyden)= 0.43188E+00 rms(prec ) = 0.45153E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4428 2.2252 1.0516 1.0516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15327.12865601 -Hartree energ DENC = -21488.34220180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 459.81443273 PAW double counting = 17025.60851370 -16880.73952032 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2305.82607489 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.10289316 eV energy without entropy = -367.11448897 energy(sigma->0) = -367.10675843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5622637E+00 (-0.6575885E-01) number of electron 183.9999945 magnetization augmentation part 5.9644464 magnetization Broyden mixing: rms(total) = 0.98790E-01 rms(broyden)= 0.98731E-01 rms(prec ) = 0.12172E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3910 2.2883 1.0589 1.0589 1.1579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15327.12865601 -Hartree energ DENC = -21566.67416199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.51840744 PAW double counting = 18627.05643799 -18482.39632348 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2230.42694686 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.54062947 eV energy without entropy = -366.55222528 energy(sigma->0) = -366.54449474 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.8132680E-01 (-0.1656026E-01) number of electron 183.9999945 magnetization augmentation part 5.9427040 magnetization Broyden mixing: rms(total) = 0.74555E-01 rms(broyden)= 0.74523E-01 rms(prec ) = 0.92124E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3322 2.2468 1.4140 1.0757 1.0757 0.8488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15327.12865601 -Hartree energ DENC = -21594.62838080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.28912302 PAW double counting = 18743.99878767 -18599.32740896 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2203.17338103 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.45930267 eV energy without entropy = -366.47089848 energy(sigma->0) = -366.46316794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3512516E-01 (-0.2788911E-02) number of electron 183.9999945 magnetization augmentation part 5.9435929 magnetization Broyden mixing: rms(total) = 0.42780E-01 rms(broyden)= 0.42771E-01 rms(prec ) = 0.61439E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4302 2.2822 2.2822 0.9241 0.9241 1.0843 1.0843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15327.12865601 -Hartree energ DENC = -21610.12395296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.49279017 PAW double counting = 18743.23304889 -18598.49402608 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2187.91399496 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.42417751 eV energy without entropy = -366.43577332 energy(sigma->0) = -366.42804278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3416551E-01 (-0.1982523E-02) number of electron 183.9999945 magnetization augmentation part 5.9427318 magnetization Broyden mixing: rms(total) = 0.23896E-01 rms(broyden)= 0.23890E-01 rms(prec ) = 0.38878E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4763 2.7318 2.5585 1.1250 1.1250 0.9595 0.9173 0.9173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15327.12865601 -Hartree energ DENC = -21634.31927927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.87802854 PAW double counting = 18737.22977479 -18592.43248415 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2164.12800934 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.39001200 eV energy without entropy = -366.40160781 energy(sigma->0) = -366.39387727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.8903559E-02 (-0.2007800E-02) number of electron 183.9999945 magnetization augmentation part 5.9386839 magnetization Broyden mixing: rms(total) = 0.17693E-01 rms(broyden)= 0.17687E-01 rms(prec ) = 0.26930E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4854 3.1003 2.5145 1.2344 1.2344 1.0250 1.0250 0.8748 0.8748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15327.12865601 -Hartree energ DENC = -21652.97503491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.13058014 PAW double counting = 18721.73612269 -18576.90956291 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2145.74517088 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.38110844 eV energy without entropy = -366.39270425 energy(sigma->0) = -366.38497371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8770656E-02 (-0.1245405E-02) number of electron 183.9999945 magnetization augmentation part 5.9381627 magnetization Broyden mixing: rms(total) = 0.13400E-01 rms(broyden)= 0.13389E-01 rms(prec ) = 0.19257E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5215 3.4669 2.4373 1.4377 1.0804 1.0804 1.1816 1.1816 0.9139 0.9139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15327.12865601 -Hartree energ DENC = -21664.16897852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.21493185 PAW double counting = 18697.52334147 -18552.68459785 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2134.65653347 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.38987910 eV energy without entropy = -366.40147491 energy(sigma->0) = -366.39374437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1195744E-01 (-0.3593816E-03) number of electron 183.9999945 magnetization augmentation part 5.9376280 magnetization Broyden mixing: rms(total) = 0.69035E-02 rms(broyden)= 0.68989E-02 rms(prec ) = 0.10989E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6934 4.8950 2.5218 2.3649 1.0726 1.0726 1.1363 1.1363 0.9632 0.8855 0.8855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15327.12865601 -Hartree energ DENC = -21673.91672265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.29009784 PAW double counting = 18691.19364292 -18546.35142672 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2124.99938535 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.40183654 eV energy without entropy = -366.41343235 energy(sigma->0) = -366.40570181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1070679E-01 (-0.3067412E-03) number of electron 183.9999945 magnetization augmentation part 5.9371828 magnetization Broyden mixing: rms(total) = 0.54230E-02 rms(broyden)= 0.54199E-02 rms(prec ) = 0.71321E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7168 5.6241 2.6278 2.3339 1.0650 1.0650 1.0885 1.0885 1.0967 0.9954 0.9500 0.9500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15327.12865601 -Hartree energ DENC = -21681.64488464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.32677658 PAW double counting = 18682.68584316 -18537.83980275 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2117.32243310 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.41254333 eV energy without entropy = -366.42413914 energy(sigma->0) = -366.41640860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7451099E-02 (-0.1354446E-03) number of electron 183.9999945 magnetization augmentation part 5.9379373 magnetization Broyden mixing: rms(total) = 0.49366E-02 rms(broyden)= 0.49337E-02 rms(prec ) = 0.59811E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6363 5.6422 2.6187 2.3954 1.2362 1.2362 1.0361 1.0361 0.9784 0.9784 0.9342 0.9342 0.6094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15327.12865601 -Hartree energ DENC = -21683.54932076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.32222769 PAW double counting = 18683.49485545 -18538.64705465 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2115.42265957 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.41999442 eV energy without entropy = -366.43159023 energy(sigma->0) = -366.42385969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5135732E-02 (-0.1963724E-04) number of electron 183.9999945 magnetization augmentation part 5.9374808 magnetization Broyden mixing: rms(total) = 0.32601E-02 rms(broyden)= 0.32596E-02 rms(prec ) = 0.42465E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7982 6.6982 3.0518 2.2413 2.2413 1.2738 1.2738 0.8947 0.8944 0.8944 0.9967 0.9967 0.9595 0.9595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15327.12865601 -Hartree energ DENC = -21684.16543890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.31950594 PAW double counting = 18690.66501414 -18545.81872403 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2114.80744473 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.42513016 eV energy without entropy = -366.43672597 energy(sigma->0) = -366.42899543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8466305E-02 (-0.6662549E-04) number of electron 183.9999945 magnetization augmentation part 5.9372916 magnetization Broyden mixing: rms(total) = 0.13718E-02 rms(broyden)= 0.13713E-02 rms(prec ) = 0.19513E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8384 7.1388 3.6987 2.3663 2.3663 0.9534 0.9534 1.1790 1.1790 1.1720 0.9260 0.9085 0.9085 0.9937 0.9937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15327.12865601 -Hartree energ DENC = -21685.64126642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.30941907 PAW double counting = 18698.43819694 -18553.59174805 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2113.33015541 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.43359646 eV energy without entropy = -366.44519227 energy(sigma->0) = -366.43746173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3269444E-02 (-0.2124556E-04) number of electron 183.9999945 magnetization augmentation part 5.9371218 magnetization Broyden mixing: rms(total) = 0.13064E-02 rms(broyden)= 0.13061E-02 rms(prec ) = 0.15602E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8438 7.5778 3.9452 2.3791 2.3791 0.9558 0.9558 1.2733 1.2733 1.1538 1.1538 0.9857 0.9857 0.9016 0.9016 0.8350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15327.12865601 -Hartree energ DENC = -21685.98224043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.30514234 PAW double counting = 18700.58731352 -18555.74150077 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2112.98753798 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.43686590 eV energy without entropy = -366.44846172 energy(sigma->0) = -366.44073117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1161559E-02 (-0.3552702E-05) number of electron 183.9999945 magnetization augmentation part 5.9371373 magnetization Broyden mixing: rms(total) = 0.10054E-02 rms(broyden)= 0.10053E-02 rms(prec ) = 0.11775E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8858 7.7214 4.4096 2.4977 2.4977 1.8200 0.9805 0.9805 1.2590 1.2590 1.0489 1.0489 0.9262 0.8965 0.8965 0.9653 0.9653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15327.12865601 -Hartree energ DENC = -21686.07958280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.30210552 PAW double counting = 18699.42502113 -18554.57885436 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2112.88867438 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.43802746 eV energy without entropy = -366.44962327 energy(sigma->0) = -366.44189273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1035641E-02 (-0.6517861E-05) number of electron 183.9999945 magnetization augmentation part 5.9371545 magnetization Broyden mixing: rms(total) = 0.65769E-03 rms(broyden)= 0.65725E-03 rms(prec ) = 0.75645E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9061 7.7517 5.1056 2.6280 2.6280 1.9177 1.3452 1.3452 0.9817 0.9817 1.0884 1.0884 0.9725 0.9725 0.8992 0.8992 0.8990 0.8990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15327.12865601 -Hartree energ DENC = -21686.13318491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.30041303 PAW double counting = 18697.51891543 -18552.67252147 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2112.83464262 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.43906310 eV energy without entropy = -366.45065892 energy(sigma->0) = -366.44292837 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3241448E-03 (-0.8703689E-06) number of electron 183.9999945 magnetization augmentation part 5.9371185 magnetization Broyden mixing: rms(total) = 0.45647E-03 rms(broyden)= 0.45640E-03 rms(prec ) = 0.52706E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9223 8.2611 5.2460 2.8999 2.5590 1.9733 1.4533 1.0143 1.0143 1.2220 1.1031 1.1031 1.0962 1.0962 0.8876 0.8983 0.8983 0.9381 0.9381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15327.12865601 -Hartree energ DENC = -21686.18949968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.30075475 PAW double counting = 18696.89679520 -18552.05055244 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2112.77884249 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.43938725 eV energy without entropy = -366.45098306 energy(sigma->0) = -366.44325252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1894584E-03 (-0.9624649E-06) number of electron 183.9999945 magnetization augmentation part 5.9371520 magnetization Broyden mixing: rms(total) = 0.25662E-03 rms(broyden)= 0.25642E-03 rms(prec ) = 0.30992E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9042 8.2821 5.4438 2.9610 2.5270 1.9769 1.6302 1.1890 1.1890 0.9879 0.9879 1.1661 1.1661 1.2102 0.9752 0.9752 0.8984 0.8984 0.8579 0.8579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15327.12865601 -Hartree energ DENC = -21686.24247437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.30104560 PAW double counting = 18696.49347112 -18551.64705713 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2112.72651936 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.43957671 eV energy without entropy = -366.45117252 energy(sigma->0) = -366.44344198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.9001192E-04 (-0.2575452E-06) number of electron 183.9999945 magnetization augmentation part 5.9371646 magnetization Broyden mixing: rms(total) = 0.13436E-03 rms(broyden)= 0.13429E-03 rms(prec ) = 0.18355E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9311 8.5179 5.7803 3.2180 2.4425 2.1505 1.7606 1.4685 1.2165 1.2165 1.0033 1.0033 1.2032 1.0978 1.0978 0.9565 0.9565 0.8923 0.8923 0.8742 0.8742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15327.12865601 -Hartree energ DENC = -21686.24293748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.30074450 PAW double counting = 18696.65141312 -18551.80489677 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2112.72594751 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.43966672 eV energy without entropy = -366.45126253 energy(sigma->0) = -366.44353199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.8324071E-04 (-0.3357997E-06) number of electron 183.9999945 magnetization augmentation part 5.9371700 magnetization Broyden mixing: rms(total) = 0.15844E-03 rms(broyden)= 0.15839E-03 rms(prec ) = 0.17950E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9037 8.6024 5.7993 3.3230 2.3819 2.2625 1.7248 1.7248 1.1134 1.1134 1.3132 0.9911 0.9911 1.0981 1.0981 0.9771 0.9771 0.9067 0.9182 0.9182 0.8716 0.8716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15327.12865601 -Hartree energ DENC = -21686.25279310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.30063696 PAW double counting = 18696.77501419 -18551.92846500 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2112.71610044 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.43974996 eV energy without entropy = -366.45134577 energy(sigma->0) = -366.44361523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2227550E-04 (-0.1113781E-06) number of electron 183.9999945 magnetization augmentation part 5.9371621 magnetization Broyden mixing: rms(total) = 0.10438E-03 rms(broyden)= 0.10435E-03 rms(prec ) = 0.12262E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9479 8.5756 6.2804 3.8217 2.4447 2.4447 1.7098 1.3642 1.3642 1.4792 1.4792 1.0048 1.0048 1.1477 1.1477 0.9822 0.9822 1.0385 1.0385 0.8876 0.8876 0.9230 0.8460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15327.12865601 -Hartree energ DENC = -21686.26514724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.30085369 PAW double counting = 18696.79157436 -18551.94506015 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2112.70395031 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.43977224 eV energy without entropy = -366.45136805 energy(sigma->0) = -366.44363751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.3147157E-04 (-0.1708812E-06) number of electron 183.9999945 magnetization augmentation part 5.9371497 magnetization Broyden mixing: rms(total) = 0.13444E-03 rms(broyden)= 0.13437E-03 rms(prec ) = 0.14268E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9588 8.6767 6.5969 4.2574 2.6575 2.5400 1.8014 1.8014 1.1480 1.1480 1.0006 1.0006 1.2643 1.2643 1.2358 1.1051 1.1051 0.9733 0.9733 0.8958 0.8958 0.9507 0.8800 0.8800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15327.12865601 -Hartree energ DENC = -21686.27716351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.30109448 PAW double counting = 18696.81097789 -18551.96449081 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2112.69217918 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.43980371 eV energy without entropy = -366.45139952 energy(sigma->0) = -366.44366898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1017485E-04 (-0.5309658E-07) number of electron 183.9999945 magnetization augmentation part 5.9371479 magnetization Broyden mixing: rms(total) = 0.78871E-04 rms(broyden)= 0.78860E-04 rms(prec ) = 0.84539E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9585 8.6269 6.9910 4.4517 2.8964 2.4994 1.9074 1.1945 1.1945 1.5728 1.3840 1.3840 0.9989 0.9989 1.1579 1.1579 1.1583 1.1583 0.9632 0.9632 0.8835 0.8835 0.9262 0.8925 0.7594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15327.12865601 -Hartree energ DENC = -21686.27781324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.30097587 PAW double counting = 18696.90405615 -18552.05756454 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2112.69142555 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.43981388 eV energy without entropy = -366.45140969 energy(sigma->0) = -366.44367915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5893589E-05 (-0.4014492E-07) number of electron 183.9999945 magnetization augmentation part 5.9371479 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15327.12865601 -Hartree energ DENC = -21686.27789035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.30093927 PAW double counting = 18696.93216031 -18552.08567749 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2112.69130894 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.43981978 eV energy without entropy = -366.45141559 energy(sigma->0) = -366.44368505 -------------------------------------------------------------------------------------------------------- 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 -57.4316 2 -57.0634 3 -57.7601 4 -58.2354 5 -59.1850 6 -58.6215 7 -92.7040 8 -93.3637 9 -92.3502 10 -92.2781 11 -92.4771 12 -93.7181 13 -93.5339 14 -93.7623 15 -92.6093 16 -93.3247 17 -79.0191 18 -78.6414 19 -80.1784 20 -80.0475 21 -79.1896 22 -80.0495 23 -81.0606 24 -80.5737 25 -70.9594 26 -72.0565 27 -71.3780 28 -72.4708 29 -73.0920 30 -72.3346 31 -41.5004 32 -41.3845 33 -43.0277 34 -40.9665 35 -40.8937 36 -41.1212 37 -41.5045 38 -41.5620 39 -41.4690 40 -44.7372 41 -44.6492 42 -39.5697 43 -40.3467 44 -38.9735 45 -40.6656 46 -39.1592 47 -39.3503 48 -42.8499 49 -43.0730 50 -40.7612 51 -47.1099 52 -41.8191 53 -41.2581 54 -42.6912 55 -42.2586 56 -47.7435 57 -41.6150 58 -43.0118 59 -42.8021 60 -42.9670 61 -45.0630 62 -44.0372 63 -40.0682 64 -40.8409 65 -39.3872 66 -39.2841 67 -40.5534 68 -39.9278 69 -44.0979 70 -43.7010 71 -42.9905 72 -42.9567 E-fermi : -3.1085 XC(G=0): -1.0217 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.6263 2.00000 2 -24.8067 2.00000 3 -24.5531 2.00000 4 -24.2775 2.00000 5 -24.0433 2.00000 6 -23.4709 2.00000 7 -22.9388 2.00000 8 -22.4046 2.00000 9 -21.8439 2.00000 10 -21.4001 2.00000 11 -20.7900 2.00000 12 -20.1710 2.00000 13 -20.1288 2.00000 14 -18.5394 2.00000 15 -18.1323 2.00000 16 -17.0064 2.00000 17 -16.6635 2.00000 18 -16.4543 2.00000 19 -16.2441 2.00000 20 -16.0666 2.00000 21 -14.0176 2.00000 22 -13.4719 2.00000 23 -13.3765 2.00000 24 -13.3711 2.00000 25 -12.7518 2.00000 26 -12.5730 2.00000 27 -12.4785 2.00000 28 -12.3539 2.00000 29 -12.3229 2.00000 30 -12.2180 2.00000 31 -11.8779 2.00000 32 -11.7733 2.00000 33 -11.5829 2.00000 34 -11.4992 2.00000 35 -11.3147 2.00000 36 -11.2827 2.00000 37 -11.1439 2.00000 38 -10.8574 2.00000 39 -10.8152 2.00000 40 -10.6171 2.00000 41 -10.4109 2.00000 42 -10.1516 2.00000 43 -10.0412 2.00000 44 -9.9294 2.00000 45 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XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4906.95887 4687.27937 5732.87808 743.90530 -357.13053 1225.74856 Hartree 6861.35351 6775.26221 8049.66600 644.46785 -333.47082 1147.08132 E(xc) -721.00667 -721.50864 -722.25332 0.50859 -0.60039 0.18642 Local -13756.18021-13444.99591-15764.37472 -1380.05429 668.54428 -2372.24714 n-local -56.35931 -51.32263 -46.89620 -4.00971 6.50472 -2.92186 augment 9.68347 8.40482 9.19231 0.13047 0.98144 0.16696 Kinetic 2743.71916 2715.88120 2731.64014 1.60650 22.61256 13.57012 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 0.9315642 -18.2368294 2.6150212 6.5547086 7.4412580 11.5843695 in kB 0.1658368 -3.2465150 0.4655253 1.1668673 1.3246905 2.0622460 external PRESSURE = -0.8717176 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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1.631293 0.646768 0.873985 5.14888 10.69746 3.76635 -0.392147 0.037116 -0.513471 10.94829 10.85985 5.55997 -0.527026 -5.089611 -0.542298 13.78929 9.65185 5.57133 -2.227822 0.268087 6.450623 11.32367 8.42299 7.43910 0.972128 0.448699 -2.155640 18.02204 11.52604 6.54590 -0.850454 1.185666 -2.142744 18.99244 14.67569 6.48747 3.026820 -4.110457 -0.730699 18.95524 8.34054 6.44718 -0.492246 2.594063 -1.304662 17.08283 6.46884 5.43695 -2.736694 -2.048251 -4.071563 16.87518 7.41318 8.33629 -0.524020 -1.792582 -1.237064 8.55086 10.46739 2.92483 -0.242757 0.090430 -0.196390 9.41190 10.09375 5.47372 -0.671281 0.269918 -0.329285 5.87769 11.20026 2.32884 0.461086 -0.526841 0.943596 4.06342 11.91861 4.13142 0.703510 0.120800 -0.246911 18.13786 11.63002 4.75449 0.094951 1.676950 1.968632 18.47361 9.97108 6.73067 0.680030 -1.163221 0.907356 19.06532 14.22765 4.90224 -0.373035 2.013376 -1.349510 20.49101 15.12137 6.80711 2.726739 5.233168 2.532023 12.05495 9.56395 6.20304 -0.038799 0.671533 -0.201123 10.44708 9.27250 8.66294 0.281688 -1.718424 -1.173176 14.34399 11.35774 5.95000 -2.045882 -2.838045 -5.227929 17.55455 7.37701 6.67159 2.041522 2.585682 4.134130 17.92198 7.75635 9.61835 0.419728 -1.298785 -0.124614 18.07403 5.20536 4.83859 0.920914 -0.689066 0.084720 6.18317 9.94433 5.86038 0.011109 0.105566 -0.102696 6.76788 11.54449 5.33709 0.010724 -0.240856 -0.037758 7.78827 10.85374 2.43353 0.199033 -0.108302 0.180416 7.96909 7.47575 5.22505 -0.042061 -0.148143 0.172842 9.06707 7.56496 3.84463 0.148822 -0.025338 -0.053682 7.32560 7.56676 3.57788 -0.434020 -0.211220 -0.341935 3.39747 9.20179 2.73513 0.136042 0.033840 0.132914 3.73857 8.72836 4.42915 0.024665 0.038660 -0.079317 4.89446 8.31990 3.14040 -0.124397 0.044182 0.041347 5.34885 11.67284 1.69297 -0.554579 0.446754 -0.569263 3.23301 11.70132 4.55603 -0.462402 -0.198706 0.254147 11.07077 11.12144 4.17562 0.888243 0.702190 -1.370969 10.85227 11.91247 6.39991 -0.186112 2.631158 1.927283 14.28272 8.21691 6.37007 0.023743 1.825642 -1.110949 13.73096 9.66828 4.28521 0.071334 -0.785105 -5.553088 10.39611 7.43172 6.66870 0.478940 0.588835 0.778341 12.61403 7.74955 7.89673 -0.655823 0.040034 0.268406 9.47807 9.47966 8.42197 0.333630 0.611324 0.707381 11.05677 9.77386 9.28157 -0.580118 0.852147 0.586605 15.57147 11.38691 4.96566 -3.569225 -0.010611 1.251648 15.40922 10.81037 6.74867 -6.779048 -3.244535 6.534980 18.87669 12.78389 8.34762 0.438555 0.896933 -1.042601 19.88723 12.08705 6.74469 -1.282107 3.037703 1.440364 18.47898 12.57640 4.51621 -0.746931 -1.718045 0.391140 15.88426 11.21393 8.12162 0.744828 1.023708 -0.853529 15.76980 11.06951 6.26589 5.700747 2.840231 -7.866856 15.91008 12.90669 7.02772 -0.296146 -3.576761 -0.066290 17.78382 16.49682 6.76938 -0.725171 1.374803 -0.161059 17.82537 15.62152 8.31575 0.159909 0.018197 0.030582 16.86074 15.00047 6.98651 -1.177126 -0.061254 -0.207020 19.29818 15.05952 4.40368 -0.125683 -1.084957 -0.184001 20.60157 16.01101 7.41898 -0.212307 -3.088983 -2.176738 19.33594 8.40079 4.97312 -0.054204 -0.417778 0.491232 20.14525 8.05166 7.25076 0.176631 -0.142228 0.429428 15.80342 5.83643 5.89711 0.072285 -0.074696 -0.061785 16.78100 7.31738 4.17194 0.288913 -0.397220 0.707007 15.75940 8.32685 8.33667 -0.503170 0.716835 0.195137 16.38084 5.98982 8.46537 0.088604 0.340682 0.189849 18.12900 8.69296 9.84558 0.435645 1.382499 0.465290 18.71632 7.12937 9.77777 -0.181355 0.266304 0.122995 18.83046 5.40045 4.17798 -0.222117 0.056935 0.044210 18.37813 4.44004 5.45711 -0.230840 0.290229 -0.218105 ----------------------------------------------------------------------------------- total drift: -0.024381 -0.010696 0.012159 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -366.4398197756 eV energy without entropy= -366.4514155863 energy(sigma->0) = -366.44368505 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.489 0.013 2.174 2 0.675 1.523 0.018 2.216 3 0.671 1.496 0.017 2.184 4 0.691 1.374 0.010 2.076 5 0.679 1.454 0.026 2.159 6 0.687 1.608 0.019 2.314 7 0.666 0.941 0.316 1.923 8 0.671 0.948 0.311 1.930 9 0.695 0.975 0.242 1.912 10 0.694 0.949 0.202 1.845 11 0.673 0.928 0.206 1.808 12 0.660 0.874 0.293 1.827 13 0.703 1.108 0.429 2.240 14 0.677 0.943 0.247 1.866 15 0.686 1.038 0.294 2.018 16 0.685 0.992 0.236 1.913 17 1.244 2.945 0.010 4.199 18 1.235 2.928 0.004 4.167 19 1.240 2.960 0.010 4.211 20 1.243 2.951 0.010 4.205 21 1.256 2.857 0.009 4.121 22 1.232 2.958 0.004 4.193 23 1.254 2.930 0.011 4.196 24 1.258 2.903 0.009 4.170 25 0.974 2.105 0.005 3.084 26 0.953 2.252 0.013 3.218 27 1.078 1.879 0.009 2.966 28 0.983 2.250 0.007 3.240 29 0.967 2.258 0.015 3.240 30 0.969 2.224 0.014 3.206 31 0.158 0.002 0.000 0.161 32 0.157 0.002 0.000 0.159 33 0.147 0.006 0.000 0.153 34 0.163 0.002 0.000 0.165 35 0.162 0.002 0.000 0.164 36 0.166 0.002 0.000 0.168 37 0.160 0.002 0.000 0.163 38 0.161 0.002 0.000 0.163 39 0.160 0.002 0.000 0.163 40 0.160 0.006 0.000 0.166 41 0.158 0.006 0.000 0.165 42 0.160 0.001 0.000 0.161 43 0.171 0.001 0.000 0.172 44 0.131 0.000 0.000 0.131 45 0.179 0.001 0.000 0.180 46 0.143 0.001 0.000 0.144 47 0.147 0.001 0.000 0.148 48 0.157 0.004 0.000 0.161 49 0.162 0.004 0.000 0.167 50 0.109 0.001 0.000 0.110 51 0.165 0.007 0.000 0.173 52 0.151 0.002 0.000 0.153 53 0.120 0.001 0.000 0.121 54 0.137 0.005 0.000 0.142 55 0.150 0.002 0.000 0.152 56 0.187 0.008 0.000 0.195 57 0.135 0.001 0.000 0.136 58 0.167 0.002 0.000 0.170 59 0.160 0.002 0.000 0.162 60 0.166 0.003 0.000 0.169 61 0.148 0.005 0.000 0.154 62 0.128 0.003 0.000 0.131 63 0.147 0.001 0.000 0.148 64 0.154 0.001 0.000 0.155 65 0.152 0.001 0.000 0.152 66 0.145 0.001 0.000 0.146 67 0.157 0.001 0.000 0.158 68 0.150 0.001 0.000 0.150 69 0.169 0.005 0.000 0.174 70 0.159 0.004 0.000 0.163 71 0.160 0.004 0.000 0.164 72 0.159 0.004 0.000 0.163 -------------------------------------------------- tot 33.24 55.15 3.02 91.41 total amount of memory used by VASP MPI-rank0 563015. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7983. 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): 659.537 User time (sec): 593.733 System time (sec): 65.803 Elapsed time (sec): 662.913 Maximum memory used (kb): 1290992. Average memory used (kb): N/A Minor page faults: 381379 Major page faults: 0 Voluntary context switches: 12075