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 13:58:27 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 0.219 0.526 0.333- 31 1.10 32 1.11 8 1.85 7 1.87 2 0.272 0.396 0.285- 36 1.09 34 1.10 35 1.10 7 1.86 3 0.141 0.455 0.235- 37 1.10 39 1.11 38 1.11 8 1.88 4 0.645 0.646 0.480- 52 1.10 53 1.12 13 1.83 12 1.90 5 0.552 0.582 0.497- 56 1.02 55 1.07 57 1.09 12 1.88 6 0.592 0.776 0.479- 60 1.09 58 1.09 59 1.10 13 1.83 7 0.272 0.488 0.291- 18 1.65 17 1.65 2 1.86 1 1.87 8 0.173 0.535 0.253- 20 1.67 19 1.68 1 1.85 3 1.88 9 0.362 0.538 0.368- 43 1.46 42 1.49 18 1.68 25 1.77 10 0.450 0.472 0.359- 45 1.41 44 1.48 27 1.73 25 1.78 11 0.378 0.419 0.493- 47 1.48 46 1.49 26 1.72 25 1.73 12 0.607 0.577 0.438- 22 1.66 21 1.67 5 1.88 4 1.90 13 0.639 0.730 0.432- 24 1.62 23 1.65 4 1.83 6 1.83 14 0.633 0.421 0.429- 64 1.46 63 1.51 22 1.64 28 1.73 15 0.568 0.323 0.359- 65 1.50 66 1.52 28 1.69 30 1.72 16 0.562 0.369 0.554- 67 1.47 68 1.51 29 1.71 28 1.79 17 0.286 0.521 0.194- 33 0.98 7 1.65 18 0.309 0.510 0.366- 7 1.65 9 1.68 19 0.197 0.561 0.158- 40 0.96 8 1.68 20 0.137 0.596 0.280- 41 0.96 8 1.67 21 0.597 0.585 0.329- 54 0.99 12 1.67 22 0.625 0.499 0.454- 14 1.64 12 1.66 23 0.635 0.715 0.324- 61 0.97 13 1.65 24 0.685 0.770 0.448- 62 0.99 13 1.62 25 0.396 0.471 0.408- 11 1.73 9 1.77 10 1.78 26 0.350 0.460 0.577- 49 1.01 48 1.02 11 1.72 27 0.471 0.552 0.348- 50 0.88 51 1.01 10 1.73 28 0.586 0.372 0.444- 15 1.69 14 1.73 16 1.79 29 0.597 0.386 0.639- 69 1.01 70 1.01 16 1.71 30 0.601 0.260 0.320- 72 1.02 71 1.02 15 1.72 31 0.208 0.497 0.392- 1 1.10 32 0.228 0.577 0.357- 1 1.11 33 0.261 0.542 0.163- 17 0.98 34 0.267 0.373 0.351- 2 1.10 35 0.303 0.377 0.258- 2 1.10 36 0.245 0.378 0.240- 2 1.09 37 0.115 0.461 0.184- 3 1.10 38 0.126 0.437 0.297- 3 1.11 39 0.164 0.415 0.211- 3 1.11 40 0.179 0.584 0.115- 19 0.96 41 0.109 0.583 0.306- 20 0.96 42 0.375 0.557 0.276- 9 1.49 43 0.364 0.595 0.428- 9 1.46 44 0.479 0.430 0.414- 10 1.48 45 0.451 0.450 0.269- 10 1.41 46 0.347 0.369 0.454- 11 1.49 47 0.419 0.388 0.529- 11 1.48 48 0.318 0.475 0.566- 26 1.02 49 0.367 0.489 0.621- 26 1.01 50 0.494 0.572 0.321- 27 0.88 51 0.462 0.581 0.400- 27 1.01 52 0.641 0.644 0.553- 4 1.10 53 0.678 0.624 0.466- 4 1.12 54 0.610 0.627 0.303- 21 0.99 55 0.554 0.579 0.568- 5 1.07 56 0.536 0.539 0.479- 5 1.02 57 0.533 0.627 0.482- 5 1.09 58 0.591 0.826 0.449- 6 1.09 59 0.593 0.782 0.552- 6 1.10 60 0.560 0.751 0.463- 6 1.09 61 0.642 0.753 0.286- 23 0.97 62 0.687 0.805 0.495- 24 0.99 63 0.643 0.418 0.330- 14 1.51 64 0.671 0.400 0.482- 14 1.46 65 0.525 0.291 0.391- 15 1.50 66 0.558 0.365 0.278- 15 1.52 67 0.525 0.417 0.560- 16 1.47 68 0.545 0.298 0.563- 16 1.51 69 0.603 0.435 0.655- 29 1.01 70 0.624 0.357 0.652- 29 1.01 71 0.626 0.270 0.275- 30 1.02 72 0.610 0.221 0.360- 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) 0.218932850 0.525970170 0.333204940 0.271570710 0.395538830 0.284861780 0.141357430 0.454934280 0.234501670 0.644610350 0.646148090 0.479956750 0.551889880 0.582126640 0.497209870 0.591521920 0.775852530 0.479150930 0.271939920 0.488216540 0.290914690 0.172704210 0.534931200 0.252749870 0.362201210 0.537535250 0.368369790 0.449734600 0.472053320 0.358603650 0.378112490 0.419381730 0.493225130 0.606956560 0.576723860 0.437778090 0.638747520 0.729874810 0.432451340 0.632683640 0.420657220 0.428511880 0.567520470 0.322940340 0.359326240 0.561662950 0.368835850 0.553604440 0.285882010 0.521151200 0.193822940 0.309475560 0.509889990 0.365982290 0.197155640 0.561183540 0.158077220 0.136927870 0.595664910 0.279901730 0.596645430 0.585202650 0.329151340 0.625185310 0.499430750 0.453564730 0.635270370 0.714965240 0.324185710 0.685060970 0.770184880 0.447980680 0.395665890 0.470775170 0.407767960 0.349980000 0.460282010 0.577167400 0.470625170 0.552346860 0.347706510 0.585643320 0.371632850 0.444378430 0.597231500 0.386311700 0.639179110 0.601048550 0.259580890 0.319808630 0.207815760 0.497434930 0.392059720 0.227569810 0.576674940 0.357022880 0.260790270 0.542166010 0.162817360 0.266503040 0.372879980 0.350820380 0.303420130 0.376975260 0.258378280 0.245098250 0.378414950 0.240342240 0.114731520 0.460820600 0.184305580 0.125886840 0.437227670 0.297136160 0.163992370 0.414979190 0.211174050 0.178940790 0.583666050 0.115204420 0.109067820 0.582806460 0.306199050 0.375240670 0.557061030 0.276005970 0.364323700 0.595273250 0.428184640 0.479394760 0.429616620 0.413636130 0.451444930 0.449594060 0.269286170 0.347013180 0.369340550 0.454241480 0.418980640 0.387776080 0.529177670 0.317788820 0.474752880 0.565922260 0.367392600 0.488638680 0.621141310 0.493509600 0.571862640 0.321368700 0.461516700 0.580804270 0.400150180 0.640912890 0.643559110 0.553105050 0.677974430 0.623767380 0.465894650 0.609526640 0.626560240 0.303058670 0.554056880 0.579341160 0.568076710 0.536116250 0.539366280 0.478924880 0.532654960 0.626692450 0.481713310 0.590821780 0.825648920 0.449053180 0.593035130 0.781872460 0.551865880 0.560006790 0.751184600 0.463278170 0.641599970 0.753243560 0.286413800 0.686596440 0.804956410 0.494504590 0.643183120 0.417676760 0.330357880 0.671110230 0.400132780 0.481592950 0.525069680 0.290766560 0.390593420 0.558046450 0.365254210 0.277713120 0.524716270 0.416556640 0.559900390 0.544598670 0.298182960 0.563493900 0.602954710 0.434527020 0.654865120 0.624121160 0.357414640 0.652313370 0.625778240 0.270367390 0.275160260 0.610430650 0.221141990 0.360258370 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) 0.21893285 0.52597017 0.33320494 0.27157071 0.39553883 0.28486178 0.14135743 0.45493428 0.23450167 0.64461035 0.64614809 0.47995675 0.55188988 0.58212664 0.49720987 0.59152192 0.77585253 0.47915093 0.27193992 0.48821654 0.29091469 0.17270421 0.53493120 0.25274987 0.36220121 0.53753525 0.36836979 0.44973460 0.47205332 0.35860365 0.37811249 0.41938173 0.49322513 0.60695656 0.57672386 0.43777809 0.63874752 0.72987481 0.43245134 0.63268364 0.42065722 0.42851188 0.56752047 0.32294034 0.35932624 0.56166295 0.36883585 0.55360444 0.28588201 0.52115120 0.19382294 0.30947556 0.50988999 0.36598229 0.19715564 0.56118354 0.15807722 0.13692787 0.59566491 0.27990173 0.59664543 0.58520265 0.32915134 0.62518531 0.49943075 0.45356473 0.63527037 0.71496524 0.32418571 0.68506097 0.77018488 0.44798068 0.39566589 0.47077517 0.40776796 0.34998000 0.46028201 0.57716740 0.47062517 0.55234686 0.34770651 0.58564332 0.37163285 0.44437843 0.59723150 0.38631170 0.63917911 0.60104855 0.25958089 0.31980863 0.20781576 0.49743493 0.39205972 0.22756981 0.57667494 0.35702288 0.26079027 0.54216601 0.16281736 0.26650304 0.37287998 0.35082038 0.30342013 0.37697526 0.25837828 0.24509825 0.37841495 0.24034224 0.11473152 0.46082060 0.18430558 0.12588684 0.43722767 0.29713616 0.16399237 0.41497919 0.21117405 0.17894079 0.58366605 0.11520442 0.10906782 0.58280646 0.30619905 0.37524067 0.55706103 0.27600597 0.36432370 0.59527325 0.42818464 0.47939476 0.42961662 0.41363613 0.45144493 0.44959406 0.26928617 0.34701318 0.36934055 0.45424148 0.41898064 0.38777608 0.52917767 0.31778882 0.47475288 0.56592226 0.36739260 0.48863868 0.62114131 0.49350960 0.57186264 0.32136870 0.46151670 0.58080427 0.40015018 0.64091289 0.64355911 0.55310505 0.67797443 0.62376738 0.46589465 0.60952664 0.62656024 0.30305867 0.55405688 0.57934116 0.56807671 0.53611625 0.53936628 0.47892488 0.53265496 0.62669245 0.48171331 0.59082178 0.82564892 0.44905318 0.59303513 0.78187246 0.55186588 0.56000679 0.75118460 0.46327817 0.64159997 0.75324356 0.28641380 0.68659644 0.80495641 0.49450459 0.64318312 0.41767676 0.33035788 0.67111023 0.40013278 0.48159295 0.52506968 0.29076656 0.39059342 0.55804645 0.36525421 0.27771312 0.52471627 0.41655664 0.55990039 0.54459867 0.29818296 0.56349390 0.60295471 0.43452702 0.65486512 0.62412116 0.35741464 0.65231337 0.62577824 0.27036739 0.27516026 0.61043065 0.22114199 0.36025837 position of ions in cartesian coordinates (Angst): 6.56798550 10.51940340 4.99807410 8.14712130 7.91077660 4.27292670 4.24072290 9.09868560 3.51752505 19.33831050 12.92296180 7.19935125 16.55669640 11.64253280 7.45814805 17.74565760 15.51705060 7.18726395 8.15819760 9.76433080 4.36372035 5.18112630 10.69862400 3.79124805 10.86603630 10.75070500 5.52554685 13.49203800 9.44106640 5.37905475 11.34337470 8.38763460 7.39837695 18.20869680 11.53447720 6.56667135 19.16242560 14.59749620 6.48677010 18.98050920 8.41314440 6.42767820 17.02561410 6.45880680 5.38989360 16.84988850 7.37671700 8.30406660 8.57646030 10.42302400 2.90734410 9.28426680 10.19779980 5.48973435 5.91466920 11.22367080 2.37115830 4.10783610 11.91329820 4.19852595 17.89936290 11.70405300 4.93727010 18.75555930 9.98861500 6.80347095 19.05811110 14.29930480 4.86278565 20.55182910 15.40369760 6.71971020 11.86997670 9.41550340 6.11651940 10.49940000 9.20564020 8.65751100 14.11875510 11.04693720 5.21559765 17.56929960 7.43265700 6.66567645 17.91694500 7.72623400 9.58768665 18.03145650 5.19161780 4.79712945 6.23447280 9.94869860 5.88089580 6.82709430 11.53349880 5.35534320 7.82370810 10.84332020 2.44226040 7.99509120 7.45759960 5.26230570 9.10260390 7.53950520 3.87567420 7.35294750 7.56829900 3.60513360 3.44194560 9.21641200 2.76458370 3.77660520 8.74455340 4.45704240 4.91977110 8.29958380 3.16761075 5.36822370 11.67332100 1.72806630 3.27203460 11.65612920 4.59298575 11.25722010 11.14122060 4.14008955 10.92971100 11.90546500 6.42276960 14.38184280 8.59233240 6.20454195 13.54334790 8.99188120 4.03929255 10.41039540 7.38681100 6.81362220 12.56941920 7.75552160 7.93766505 9.53366460 9.49505760 8.48883390 11.02177800 9.77277360 9.31711965 14.80528800 11.43725280 4.82053050 13.84550100 11.61608540 6.00225270 19.22738670 12.87118220 8.29657575 20.33923290 12.47534760 6.98841975 18.28579920 12.53120480 4.54588005 16.62170640 11.58682320 8.52115065 16.08348750 10.78732560 7.18387320 15.97964880 12.53384900 7.22569965 17.72465340 16.51297840 6.73579770 17.79105390 15.63744920 8.27798820 16.80020370 15.02369200 6.94917255 19.24799910 15.06487120 4.29620700 20.59789320 16.09912820 7.41756885 19.29549360 8.35353520 4.95536820 20.13330690 8.00265560 7.22389425 15.75209040 5.81533120 5.85890130 16.74139350 7.30508420 4.16569680 15.74148810 8.33113280 8.39850585 16.33796010 5.96365920 8.45240850 18.08864130 8.69054040 9.82297680 18.72363480 7.14829280 9.78470055 18.77334720 5.40734780 4.12740390 18.31291950 4.42283980 5.40387555 -------------------------------------------------------------------------------------------------------- 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 563008. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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 2384 Maximum index for augmentation-charges 1429 (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) : 0.1459758E+04 (-0.4430461E+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 = 15106.33801303 -Hartree energ DENC = -20606.09895111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.88735690 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02318393 eigenvalues EBANDS = -1111.24138416 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1459.75817078 eV energy without entropy = 1459.73498685 energy(sigma->0) = 1459.75044280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1225976E+04 (-0.1150014E+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 = 15106.33801303 -Hartree energ DENC = -20606.09895111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.88735690 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04252589 eigenvalues EBANDS = -2337.23653948 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 233.78235742 eV energy without entropy = 233.73983153 energy(sigma->0) = 233.76818212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5978286E+03 (-0.5943800E+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 = 15106.33801303 -Hartree energ DENC = -20606.09895111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.88735690 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03140013 eigenvalues EBANDS = -2935.05397135 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.04620022 eV energy without entropy = -364.07760035 energy(sigma->0) = -364.05666693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6944168E+02 (-0.6918129E+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 = 15106.33801303 -Hartree energ DENC = -20606.09895111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.88735690 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03593068 eigenvalues EBANDS = -3004.50018157 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.48787988 eV energy without entropy = -433.52381057 energy(sigma->0) = -433.49985678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1547721E+01 (-0.1545248E+01) number of electron 184.0000092 magnetization augmentation part 8.3512030 magnetization Broyden mixing: rms(total) = 0.43328E+01 rms(broyden)= 0.43303E+01 rms(prec ) = 0.44945E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15106.33801303 -Hartree energ DENC = -20606.09895111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.88735690 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03677676 eigenvalues EBANDS = -3006.04874856 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.03560079 eV energy without entropy = -435.07237756 energy(sigma->0) = -435.04785972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4730570E+02 (-0.1523424E+02) number of electron 184.0000080 magnetization augmentation part 6.4375036 magnetization Broyden mixing: rms(total) = 0.21258E+01 rms(broyden)= 0.21250E+01 rms(prec ) = 0.21644E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1514 1.1514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15106.33801303 -Hartree energ DENC = -21040.39865244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.50014295 PAW double counting = 10223.72915189 -10078.35264310 entropy T*S EENTRO = 0.04033852 eigenvalues EBANDS = -2544.82795786 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.72990142 eV energy without entropy = -387.77023994 energy(sigma->0) = -387.74334760 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3621754E+01 (-0.1353599E+01) number of electron 184.0000078 magnetization augmentation part 6.1427724 magnetization Broyden mixing: rms(total) = 0.10593E+01 rms(broyden)= 0.10590E+01 rms(prec ) = 0.10845E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2806 1.2806 1.2806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15106.33801303 -Hartree energ DENC = -21185.95312826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.81805669 PAW double counting = 15298.19366607 -15153.59203392 entropy T*S EENTRO = 0.02637974 eigenvalues EBANDS = -2403.18080630 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.10814735 eV energy without entropy = -384.13452710 energy(sigma->0) = -384.11694060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1472601E+01 (-0.2331399E+00) number of electron 184.0000079 magnetization augmentation part 6.2328670 magnetization Broyden mixing: rms(total) = 0.44364E+00 rms(broyden)= 0.44357E+00 rms(prec ) = 0.46321E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4690 2.2509 1.0781 1.0781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15106.33801303 -Hartree energ DENC = -21260.20167673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.81529234 PAW double counting = 17578.27849632 -17433.90982707 entropy T*S EENTRO = 0.02751838 eigenvalues EBANDS = -2331.22506797 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.63554611 eV energy without entropy = -382.66306450 energy(sigma->0) = -382.64471891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5917721E+00 (-0.1083603E+00) number of electron 184.0000079 magnetization augmentation part 6.2099966 magnetization Broyden mixing: rms(total) = 0.10844E+00 rms(broyden)= 0.10834E+00 rms(prec ) = 0.12820E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3459 2.3025 1.1089 0.9861 0.9861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15106.33801303 -Hartree energ DENC = -21344.89909441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.00087906 PAW double counting = 19288.24552765 -19144.19625347 entropy T*S EENTRO = 0.02591281 eigenvalues EBANDS = -2249.80046424 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.04377398 eV energy without entropy = -382.06968679 energy(sigma->0) = -382.05241158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.6406847E-01 (-0.1439526E-01) number of electron 184.0000078 magnetization augmentation part 6.1986568 magnetization Broyden mixing: rms(total) = 0.84511E-01 rms(broyden)= 0.84447E-01 rms(prec ) = 0.10115E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2772 2.2763 1.2191 0.9456 0.9725 0.9725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15106.33801303 -Hartree energ DENC = -21366.14126194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.58554473 PAW double counting = 19401.01724630 -19256.94183714 entropy T*S EENTRO = 0.03379399 eigenvalues EBANDS = -2229.11291007 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.97970551 eV energy without entropy = -382.01349950 energy(sigma->0) = -381.99097017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2384003E-01 (-0.1504037E-01) number of electron 184.0000079 magnetization augmentation part 6.1943557 magnetization Broyden mixing: rms(total) = 0.91584E-01 rms(broyden)= 0.91429E-01 rms(prec ) = 0.10822E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2010 2.1771 1.5107 1.1273 1.1273 0.8651 0.3981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15106.33801303 -Hartree energ DENC = -21378.46656505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.78743514 PAW double counting = 19399.43791094 -19255.31469935 entropy T*S EENTRO = 0.03704412 eigenvalues EBANDS = -2217.01670990 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.95586548 eV energy without entropy = -381.99290960 energy(sigma->0) = -381.96821352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2081841E-01 (-0.1901958E-01) number of electron 184.0000078 magnetization augmentation part 6.1974654 magnetization Broyden mixing: rms(total) = 0.62130E-01 rms(broyden)= 0.61951E-01 rms(prec ) = 0.75749E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1911 2.0990 2.0990 1.0793 1.0793 0.8372 0.8372 0.3069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15106.33801303 -Hartree energ DENC = -21390.55622092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.95775380 PAW double counting = 19382.70089340 -19238.53328315 entropy T*S EENTRO = 0.04025668 eigenvalues EBANDS = -2205.12416551 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.93504707 eV energy without entropy = -381.97530375 energy(sigma->0) = -381.94846597 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1332266E-01 (-0.8958159E-02) number of electron 184.0000078 magnetization augmentation part 6.1947680 magnetization Broyden mixing: rms(total) = 0.51322E-01 rms(broyden)= 0.51195E-01 rms(prec ) = 0.62679E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1768 2.3233 2.3233 1.1294 1.1294 0.8396 0.6407 0.6407 0.3881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15106.33801303 -Hartree energ DENC = -21403.90518998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.19974887 PAW double counting = 19391.18985392 -19246.99677093 entropy T*S EENTRO = 0.03966963 eigenvalues EBANDS = -2192.02875454 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.92172441 eV energy without entropy = -381.96139404 energy(sigma->0) = -381.93494762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.9530882E-02 (-0.1411115E-02) number of electron 184.0000078 magnetization augmentation part 6.1919739 magnetization Broyden mixing: rms(total) = 0.34941E-01 rms(broyden)= 0.34880E-01 rms(prec ) = 0.44687E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2421 2.6657 2.6657 1.1103 1.1103 1.0199 1.0199 0.6200 0.6200 0.3468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15106.33801303 -Hartree energ DENC = -21416.57280695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.39565684 PAW double counting = 19390.14876363 -19245.93133897 entropy T*S EENTRO = 0.04060075 eigenvalues EBANDS = -2179.57278744 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.91219353 eV energy without entropy = -381.95279427 energy(sigma->0) = -381.92572711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.9340509E-03 (-0.1706747E-02) number of electron 184.0000078 magnetization augmentation part 6.1901759 magnetization Broyden mixing: rms(total) = 0.14499E-01 rms(broyden)= 0.14445E-01 rms(prec ) = 0.22304E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2867 3.3699 2.5051 1.1631 1.1631 1.0757 1.0757 1.0073 0.5803 0.5803 0.3467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15106.33801303 -Hartree energ DENC = -21432.11908162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.58835150 PAW double counting = 19364.46956310 -19220.22593249 entropy T*S EENTRO = 0.03919931 eigenvalues EBANDS = -2164.24307790 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.91125947 eV energy without entropy = -381.95045878 energy(sigma->0) = -381.92432591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7477407E-02 (-0.6621671E-03) number of electron 184.0000078 magnetization augmentation part 6.1890763 magnetization Broyden mixing: rms(total) = 0.13796E-01 rms(broyden)= 0.13781E-01 rms(prec ) = 0.18241E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3352 3.6903 2.4602 1.3398 1.3398 1.1203 1.1203 1.1070 0.9839 0.5888 0.5888 0.3478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15106.33801303 -Hartree energ DENC = -21442.96030628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.69628223 PAW double counting = 19348.19922368 -19203.94517482 entropy T*S EENTRO = 0.03893469 eigenvalues EBANDS = -2153.52741501 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.91873688 eV energy without entropy = -381.95767157 energy(sigma->0) = -381.93171511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1328850E-01 (-0.2923420E-03) number of electron 184.0000078 magnetization augmentation part 6.1884187 magnetization Broyden mixing: rms(total) = 0.13628E-01 rms(broyden)= 0.13585E-01 rms(prec ) = 0.16099E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4684 4.8491 2.4387 2.4387 1.1986 1.1986 1.0699 1.0699 1.0032 0.6977 0.6977 0.6101 0.3481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15106.33801303 -Hartree energ DENC = -21450.95439763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.74485627 PAW double counting = 19340.11995284 -19195.86603952 entropy T*S EENTRO = 0.03990801 eigenvalues EBANDS = -2145.59602398 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.93202538 eV energy without entropy = -381.97193339 energy(sigma->0) = -381.94532805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.9448221E-02 (-0.1633905E-03) number of electron 184.0000078 magnetization augmentation part 6.1884215 magnetization Broyden mixing: rms(total) = 0.47048E-02 rms(broyden)= 0.46712E-02 rms(prec ) = 0.61386E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5033 5.4758 2.6226 2.4306 1.1924 1.1924 1.1393 1.1393 1.0200 1.0200 0.6784 0.6784 0.6063 0.3481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15106.33801303 -Hartree energ DENC = -21456.98083575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.76630527 PAW double counting = 19333.52796990 -19189.27047493 entropy T*S EENTRO = 0.03933687 eigenvalues EBANDS = -2139.60349359 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.94147361 eV energy without entropy = -381.98081047 energy(sigma->0) = -381.95458589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6077051E-02 (-0.7304681E-04) number of electron 184.0000078 magnetization augmentation part 6.1890523 magnetization Broyden mixing: rms(total) = 0.41373E-02 rms(broyden)= 0.41350E-02 rms(prec ) = 0.50787E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4831 5.7533 2.6463 2.4784 1.2956 1.2956 1.1569 1.1569 1.0758 0.8340 0.8340 0.3481 0.6544 0.6544 0.5797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15106.33801303 -Hartree energ DENC = -21458.76761544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.76795298 PAW double counting = 19334.57170507 -19190.31377809 entropy T*S EENTRO = 0.03953221 eigenvalues EBANDS = -2137.82506602 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.94755066 eV energy without entropy = -381.98708287 energy(sigma->0) = -381.96072806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5083040E-02 (-0.2128355E-04) number of electron 184.0000078 magnetization augmentation part 6.1885937 magnetization Broyden mixing: rms(total) = 0.25613E-02 rms(broyden)= 0.25597E-02 rms(prec ) = 0.33457E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5844 6.6396 3.0436 2.4144 1.6470 1.3372 1.3372 1.1359 1.1359 0.9948 0.9948 0.7655 0.6890 0.6890 0.5946 0.3481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15106.33801303 -Hartree energ DENC = -21459.64015696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.76577729 PAW double counting = 19340.18944860 -19195.93225512 entropy T*S EENTRO = 0.03940237 eigenvalues EBANDS = -2136.95456850 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.95263370 eV energy without entropy = -381.99203607 energy(sigma->0) = -381.96576782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5438187E-02 (-0.3140000E-04) number of electron 184.0000078 magnetization augmentation part 6.1885171 magnetization Broyden mixing: rms(total) = 0.16157E-02 rms(broyden)= 0.16142E-02 rms(prec ) = 0.20897E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6529 7.3544 3.5578 2.3958 2.3958 1.2115 1.2115 1.1287 1.1287 0.9422 0.9422 0.9411 0.9411 0.3481 0.6790 0.6790 0.5896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15106.33801303 -Hartree energ DENC = -21460.55510350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.75759699 PAW double counting = 19345.25863496 -19201.00099445 entropy T*S EENTRO = 0.03951685 eigenvalues EBANDS = -2136.03744135 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.95807188 eV energy without entropy = -381.99758873 energy(sigma->0) = -381.97124416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2719810E-02 (-0.1429697E-04) number of electron 184.0000078 magnetization augmentation part 6.1884536 magnetization Broyden mixing: rms(total) = 0.18421E-02 rms(broyden)= 0.18389E-02 rms(prec ) = 0.20830E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6753 7.6389 3.9027 2.4511 2.4511 1.2295 1.2295 1.1998 1.1998 1.0565 1.0565 0.9742 0.9742 0.3481 0.8524 0.6651 0.6651 0.5857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15106.33801303 -Hartree energ DENC = -21460.83588335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.75204686 PAW double counting = 19346.79906832 -19202.54104661 entropy T*S EENTRO = 0.03945717 eigenvalues EBANDS = -2135.75415271 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.96079169 eV energy without entropy = -382.00024886 energy(sigma->0) = -381.97394408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1264904E-02 (-0.5836225E-05) number of electron 184.0000078 magnetization augmentation part 6.1884389 magnetization Broyden mixing: rms(total) = 0.78664E-03 rms(broyden)= 0.78452E-03 rms(prec ) = 0.95633E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7151 7.7854 4.3098 2.5245 2.5245 1.9244 1.1698 1.1698 1.1932 1.1932 1.0204 1.0204 0.9663 0.9663 0.3481 0.8297 0.6695 0.6695 0.5867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15106.33801303 -Hartree energ DENC = -21460.92399827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.75000169 PAW double counting = 19346.36979756 -19202.11193303 entropy T*S EENTRO = 0.03942699 eigenvalues EBANDS = -2135.66507016 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.96205660 eV energy without entropy = -382.00148358 energy(sigma->0) = -381.97519893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.8454374E-03 (-0.3815267E-05) number of electron 184.0000078 magnetization augmentation part 6.1884270 magnetization Broyden mixing: rms(total) = 0.60019E-03 rms(broyden)= 0.59944E-03 rms(prec ) = 0.70482E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7454 8.0871 4.9349 2.6001 2.6001 1.9390 1.2788 1.2788 1.1864 1.1864 1.0683 1.0683 0.9850 0.9850 0.3481 0.8462 0.8462 0.6688 0.6688 0.5863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15106.33801303 -Hartree energ DENC = -21460.97315626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.74881574 PAW double counting = 19345.08719595 -19200.82940185 entropy T*S EENTRO = 0.03942178 eigenvalues EBANDS = -2135.61549602 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.96290203 eV energy without entropy = -382.00232381 energy(sigma->0) = -381.97604263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2974535E-03 (-0.8498663E-06) number of electron 184.0000078 magnetization augmentation part 6.1884404 magnetization Broyden mixing: rms(total) = 0.30665E-03 rms(broyden)= 0.30622E-03 rms(prec ) = 0.37996E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7972 8.4131 5.2347 2.7565 2.5902 2.0358 2.0358 1.1987 1.1987 1.0685 1.0685 1.1504 1.1504 0.9795 0.9795 0.3481 0.9364 0.8764 0.6687 0.6687 0.5863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15106.33801303 -Hartree energ DENC = -21461.00699933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.74848498 PAW double counting = 19345.14985848 -19200.89207186 entropy T*S EENTRO = 0.03944599 eigenvalues EBANDS = -2135.58163637 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.96319949 eV energy without entropy = -382.00264547 energy(sigma->0) = -381.97634815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2173694E-03 (-0.1042679E-05) number of electron 184.0000078 magnetization augmentation part 6.1884626 magnetization Broyden mixing: rms(total) = 0.36589E-03 rms(broyden)= 0.36532E-03 rms(prec ) = 0.40972E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7813 8.4837 5.6002 2.9185 2.5056 2.0871 1.4993 1.4993 1.1311 1.1311 1.2724 1.1336 1.1336 1.0196 1.0196 0.3481 0.9397 0.9397 0.8215 0.6687 0.6687 0.5864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15106.33801303 -Hartree energ DENC = -21461.05157239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.74870261 PAW double counting = 19344.92626637 -19200.66849597 entropy T*S EENTRO = 0.03946771 eigenvalues EBANDS = -2135.53750381 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.96341686 eV energy without entropy = -382.00288457 energy(sigma->0) = -381.97657276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4545290E-04 (-0.2130149E-06) number of electron 184.0000078 magnetization augmentation part 6.1884449 magnetization Broyden mixing: rms(total) = 0.18988E-03 rms(broyden)= 0.18958E-03 rms(prec ) = 0.22193E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7681 8.5148 5.6547 2.9853 2.4732 1.9652 1.6588 1.6588 1.2278 1.2278 1.3691 1.1261 1.1261 0.3481 1.0559 1.0559 0.9513 0.9513 0.5864 0.6688 0.6688 0.8119 0.8119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15106.33801303 -Hartree energ DENC = -21461.05423207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.74870702 PAW double counting = 19344.97828667 -19200.72057987 entropy T*S EENTRO = 0.03944851 eigenvalues EBANDS = -2135.53481120 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.96346231 eV energy without entropy = -382.00291082 energy(sigma->0) = -381.97661181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.4684709E-04 (-0.2101549E-06) number of electron 184.0000078 magnetization augmentation part 6.1884244 magnetization Broyden mixing: rms(total) = 0.18602E-03 rms(broyden)= 0.18585E-03 rms(prec ) = 0.20554E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7857 8.5607 6.0287 3.4009 2.5697 2.2260 1.5823 1.5823 1.1418 1.1418 1.2655 1.2655 1.3037 1.0229 1.0229 0.3481 0.9415 0.9415 0.9688 0.9688 0.8629 0.6688 0.6688 0.5864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15106.33801303 -Hartree energ DENC = -21461.06311653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.74876392 PAW double counting = 19345.01897362 -19200.76125301 entropy T*S EENTRO = 0.03944548 eigenvalues EBANDS = -2135.52604125 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.96350916 eV energy without entropy = -382.00295463 energy(sigma->0) = -381.97665765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2953423E-04 (-0.9748060E-07) number of electron 184.0000078 magnetization augmentation part 6.1884325 magnetization Broyden mixing: rms(total) = 0.11201E-03 rms(broyden)= 0.11177E-03 rms(prec ) = 0.12597E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8156 8.6829 6.3036 3.8634 2.5071 2.5071 1.8212 1.8212 1.2200 1.2200 1.2052 1.2052 1.1632 1.1632 1.0130 1.0130 0.3481 0.9582 0.9582 0.5864 0.6687 0.6687 0.9443 0.8882 0.8439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15106.33801303 -Hartree energ DENC = -21461.06667822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.74862134 PAW double counting = 19344.89150133 -19200.63372393 entropy T*S EENTRO = 0.03944883 eigenvalues EBANDS = -2135.52242667 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.96353869 eV energy without entropy = -382.00298752 energy(sigma->0) = -381.97668830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1771130E-04 (-0.8530573E-07) number of electron 184.0000078 magnetization augmentation part 6.1884482 magnetization Broyden mixing: rms(total) = 0.82915E-04 rms(broyden)= 0.82862E-04 rms(prec ) = 0.92373E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8078 8.6760 6.5569 4.1264 2.5121 2.5121 1.8051 1.5541 1.5541 1.1127 1.1127 1.0869 1.0869 1.1600 1.1600 1.1485 1.1485 0.3481 0.9570 0.9570 0.9678 0.8647 0.8647 0.6687 0.6687 0.5864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15106.33801303 -Hartree energ DENC = -21461.07104388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.74860228 PAW double counting = 19344.90915807 -19200.65135481 entropy T*S EENTRO = 0.03944855 eigenvalues EBANDS = -2135.51808523 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.96355640 eV energy without entropy = -382.00300495 energy(sigma->0) = -381.97670592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7042414E-05 (-0.2633364E-07) number of electron 184.0000078 magnetization augmentation part 6.1884482 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15106.33801303 -Hartree energ DENC = -21461.07548667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.74868240 PAW double counting = 19344.95369540 -19200.69591597 entropy T*S EENTRO = 0.03944883 eigenvalues EBANDS = -2135.51370605 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.96356344 eV energy without entropy = -382.00301227 energy(sigma->0) = -381.97671305 -------------------------------------------------------------------------------------------------------- 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 -57.5350 2 -57.3853 3 -57.9386 4 -57.5630 5 -57.1911 6 -58.0431 7 -92.9634 8 -93.4759 9 -93.1246 10 -92.7675 11 -92.6392 12 -93.1773 13 -93.4231 14 -93.1210 15 -92.5458 16 -92.9477 17 -79.3762 18 -79.5473 19 -80.3860 20 -80.1916 21 -79.4448 22 -79.8398 23 -80.6327 24 -80.3853 25 -71.9872 26 -72.0745 27 -72.1947 28 -71.9646 29 -72.5689 30 -72.0333 31 -41.7040 32 -41.5868 33 -43.4301 34 -41.2129 35 -41.1781 36 -41.3242 37 -41.6942 38 -41.7259 39 -41.6601 40 -44.8865 41 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0.914E-06 0.651E-05 0.331E+02 -.113E+01 -.306E+02 -.359E+02 0.353E+01 0.308E+02 0.251E+01 -.207E+01 -.184E+00 0.266E-05 -.877E-05 0.513E-05 0.162E+02 0.591E+02 -.253E+02 -.171E+02 -.616E+02 0.256E+02 0.105E+01 0.279E+01 -.289E+00 0.107E-04 -.331E-06 -.231E-04 -.289E+02 -.580E+02 -.572E+02 0.302E+02 0.656E+02 0.592E+02 -.119E+01 -.712E+01 -.181E+01 -.263E-05 -.173E-04 -.102E-04 -.778E+02 0.582E+02 -.455E+02 0.838E+02 -.626E+02 0.471E+02 -.580E+01 0.423E+01 -.150E+01 -.822E-05 0.715E-05 -.282E-04 -.708E+02 0.129E+02 0.655E+02 0.757E+02 -.115E+02 -.700E+02 -.504E+01 -.146E+01 0.471E+01 0.139E-04 0.393E-04 0.852E-05 -.354E+02 0.848E+02 -.316E+02 0.373E+02 -.903E+02 0.358E+02 -.189E+01 0.543E+01 -.419E+01 -.287E-05 0.285E-04 0.314E-04 ----------------------------------------------------------------------------------------------- 0.447E+02 -.590E+02 -.368E+02 0.711E-14 -.327E-12 -.142E-13 -.447E+02 0.590E+02 0.368E+02 -.255E-04 -.185E-02 0.158E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.56799 10.51940 4.99807 -0.159395 0.068478 0.001319 8.14712 7.91078 4.27293 0.019414 -0.039913 0.061402 4.24072 9.09869 3.51753 -0.010443 -0.094034 0.017060 19.33831 12.92296 7.19935 0.288967 -2.021168 0.032911 16.55670 11.64253 7.45815 1.905118 1.985439 0.156088 17.74566 15.51705 7.18726 -0.384273 0.367647 0.050861 8.15820 9.76433 4.36372 0.260870 0.154050 0.189068 5.18113 10.69862 3.79125 -0.248086 0.050888 -0.232636 10.86604 10.75070 5.52555 -0.683417 -1.206124 -0.331984 13.49204 9.44107 5.37905 -0.012894 0.395302 0.913349 11.34337 8.38763 7.39838 -0.278930 -0.121901 0.283248 18.20870 11.53448 6.56667 -0.839029 0.309219 -0.059799 19.16243 14.59750 6.48677 -0.048540 -1.062926 0.436547 18.98051 8.41314 6.42768 -0.303572 0.261803 -0.910172 17.02561 6.45881 5.38989 -1.004188 -0.621244 -1.430294 16.84989 7.37672 8.30407 -0.089005 -0.949506 -0.898706 8.57646 10.42302 2.90734 -0.051002 -0.019554 -0.042859 9.28427 10.19780 5.48973 0.853189 0.367740 0.185268 5.91467 11.22367 2.37116 0.357011 -0.379745 0.665902 4.10784 11.91330 4.19853 0.500530 0.065706 -0.242816 17.89936 11.70405 4.93727 0.438464 0.506383 -0.109200 18.75556 9.98862 6.80347 0.036491 0.847488 0.378919 19.05811 14.29930 4.86279 -0.120508 0.274102 -0.543242 20.55183 15.40370 6.71971 1.117646 1.564613 0.680524 11.86998 9.41550 6.11652 1.179562 1.450636 -1.375976 10.49940 9.20564 8.65751 -0.064410 -0.406184 -0.279748 14.11876 11.04694 5.21560 -7.765495 -3.613371 4.832491 17.56930 7.43266 6.66568 0.554778 0.857492 1.729732 17.91694 7.72623 9.58769 0.016296 -0.069512 0.038160 18.03146 5.19162 4.79713 0.315215 -0.065981 -0.088554 6.23447 9.94870 5.88090 -0.044592 0.008496 -0.005428 6.82709 11.53350 5.35534 0.017609 -0.068027 -0.020000 7.82371 10.84332 2.44226 -0.014032 0.028074 -0.042631 7.99509 7.45760 5.26231 -0.019661 -0.024772 0.028769 9.10260 7.53951 3.87567 0.028906 0.018390 -0.014425 7.35295 7.56830 3.60513 -0.178475 -0.175648 -0.154914 3.44195 9.21641 2.76458 0.076513 -0.016615 0.072336 3.77661 8.74455 4.45704 0.042786 0.039630 -0.124646 4.91977 8.29958 3.16761 -0.101578 0.109498 0.037776 5.36822 11.67332 1.72807 -0.425380 0.342236 -0.478747 3.27203 11.65613 4.59299 -0.448673 -0.130337 0.208804 11.25722 11.14122 4.14009 0.129403 -0.040408 0.104596 10.92971 11.90546 6.42277 -0.009012 0.373751 0.332468 14.38184 8.59233 6.20454 -0.010551 -0.272933 0.244503 13.54335 8.99188 4.03929 -0.180904 -0.827121 -1.456530 10.41040 7.38681 6.81362 -0.073991 -0.095800 0.101443 12.56942 7.75552 7.93767 0.082802 -0.122070 0.144782 9.53366 9.49506 8.48883 0.314744 0.119573 0.267160 11.02178 9.77277 9.31712 -0.258422 0.173833 0.069660 14.80529 11.43725 4.82053 7.158115 3.374732 -4.552242 13.84550 11.61609 6.00225 -0.070875 0.443066 0.464258 19.22739 12.87118 8.29658 0.022746 0.256482 -0.016517 20.33923 12.47535 6.98842 -0.033691 0.562664 0.040472 18.28580 12.53120 4.54588 -0.238904 -0.498283 0.265329 16.62171 11.58682 8.52115 0.355621 0.064916 1.250214 16.08349 10.78733 7.18387 -2.044418 -2.623715 -1.090318 15.97965 12.53385 7.22570 -0.199229 0.216239 -0.292500 17.72465 16.51298 6.73580 -0.165897 0.317327 -0.024348 17.79105 15.63745 8.27799 0.090121 -0.024039 0.045128 16.80020 15.02369 6.94917 -0.230234 -0.078351 -0.046226 19.24800 15.06487 4.29621 -0.015706 -0.069183 -0.169273 20.59789 16.09913 7.41757 -0.022651 -0.577988 -0.630745 19.29549 8.35354 4.95537 0.047048 -0.164936 0.187966 20.13331 8.00266 7.22389 0.385666 -0.290334 0.329089 15.75209 5.81533 5.85890 0.132621 0.063211 0.033066 16.74139 7.30508 4.16570 0.125904 -0.158618 0.299757 15.74149 8.33113 8.39851 -0.251853 0.333295 0.085154 16.33796 5.96366 8.45241 0.106887 0.283805 0.042851 18.08864 8.69054 9.82298 0.135071 0.397257 0.190172 18.72363 7.14829 9.78470 0.175685 -0.113546 0.062826 18.77335 5.40735 4.12740 -0.155415 -0.038122 0.144479 18.31292 4.42284 5.40388 -0.014471 0.028548 -0.040431 ----------------------------------------------------------------------------------- total drift: -0.026368 -0.032956 -0.031135 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -381.9635634444 eV energy without entropy= -382.0030122696 energy(sigma->0) = -381.97671305 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.501 0.013 2.186 2 0.673 1.513 0.017 2.203 3 0.671 1.498 0.017 2.185 4 0.673 1.494 0.013 2.180 5 0.682 1.564 0.020 2.267 6 0.674 1.526 0.017 2.218 7 0.671 0.971 0.339 1.981 8 0.673 0.958 0.316 1.946 9 0.678 0.953 0.252 1.883 10 0.681 0.992 0.237 1.910 11 0.681 0.995 0.247 1.923 12 0.663 0.944 0.323 1.930 13 0.678 1.011 0.361 2.050 14 0.676 0.974 0.282 1.932 15 0.679 0.996 0.256 1.931 16 0.681 0.980 0.233 1.894 17 1.244 2.950 0.010 4.204 18 1.238 2.960 0.005 4.203 19 1.241 2.960 0.010 4.211 20 1.245 2.949 0.011 4.204 21 1.245 2.935 0.010 4.190 22 1.232 2.981 0.004 4.217 23 1.244 2.956 0.011 4.211 24 1.244 2.955 0.010 4.210 25 0.973 2.184 0.006 3.163 26 0.958 2.243 0.013 3.214 27 0.972 2.324 0.017 3.313 28 0.976 2.208 0.006 3.190 29 0.964 2.251 0.014 3.229 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.164 0.002 0.000 0.166 37 0.161 0.002 0.000 0.163 38 0.161 0.002 0.000 0.163 39 0.160 0.002 0.000 0.162 40 0.158 0.006 0.000 0.165 41 0.158 0.006 0.000 0.165 42 0.151 0.001 0.000 0.151 43 0.155 0.001 0.000 0.156 44 0.153 0.001 0.000 0.154 45 0.162 0.001 0.000 0.163 46 0.153 0.001 0.000 0.153 47 0.153 0.001 0.000 0.153 48 0.159 0.004 0.000 0.163 49 0.161 0.004 0.000 0.165 50 0.203 0.007 0.001 0.211 51 0.165 0.004 0.000 0.170 52 0.159 0.002 0.000 0.162 53 0.156 0.002 0.000 0.158 54 0.145 0.005 0.000 0.151 55 0.169 0.002 0.000 0.172 56 0.181 0.003 0.000 0.184 57 0.165 0.002 0.000 0.167 58 0.163 0.002 0.000 0.165 59 0.161 0.002 0.000 0.164 60 0.162 0.002 0.000 0.165 61 0.154 0.006 0.000 0.160 62 0.149 0.005 0.000 0.155 63 0.151 0.001 0.000 0.151 64 0.156 0.001 0.000 0.157 65 0.151 0.001 0.000 0.152 66 0.149 0.001 0.000 0.150 67 0.154 0.001 0.000 0.155 68 0.150 0.001 0.000 0.150 69 0.163 0.004 0.000 0.168 70 0.162 0.004 0.000 0.166 71 0.160 0.004 0.000 0.164 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.24 56.07 3.09 92.40 total amount of memory used by VASP MPI-rank0 563008. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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): 663.369 User time (sec): 589.033 System time (sec): 74.336 Elapsed time (sec): 663.433 Maximum memory used (kb): 1290468. Average memory used (kb): N/A Minor page faults: 372220 Major page faults: 0 Voluntary context switches: 12151