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 2024.09.14 23:16:45 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 = 1.11 0.73 0.99 0.32 0.72 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Cl 06Sep2000 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE F 08Apr2002 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 Cl 06Sep2000 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 POTCAR: PAW_PBE F 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 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 = 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 10.119 168.010 0.54E-04 0.25E-03 0.48E-07 0 7 10.119 164.674 0.53E-04 0.25E-03 0.47E-07 1 7 10.119 69.222 0.45E-03 0.63E-03 0.13E-06 1 7 10.119 56.786 0.45E-03 0.62E-03 0.13E-06 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 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 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Cl 06Sep2000 : energy of atom 3 EATOM= -409.7259 kinetic energy error for atom= 0.0089 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 4 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (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 0.017 0.467 0.076- 3 2.35 22 2.41 12 2.42 18 2.46 2 0.000 0.547 0.442- 43 1.67 11 2.36 4 2.36 23 2.37 3 0.267 0.467 0.197- 10 2.33 1 2.35 4 2.38 20 2.39 4 0.250 0.549 0.317- 44 1.69 2 2.36 21 2.37 3 2.38 5 0.000 0.238 0.432- 50 1.75 16 2.26 6 2.30 25 2.31 6 0.250 0.238 0.317- 51 1.68 8 2.29 5 2.30 24 2.31 7 0.000 0.311 0.063- 18 2.33 27 2.36 8 2.37 8 0.250 0.311 0.186- 6 2.29 10 2.31 26 2.36 7 2.37 9 0.000 0.388 0.436- 16 2.33 10 2.35 11 2.36 29 2.36 10 0.250 0.388 0.313- 8 2.31 3 2.33 9 2.35 28 2.36 11 0.005 0.467 0.561- 2 2.36 32 2.36 9 2.36 13 2.40 12 0.008 0.550 0.955- 45 1.69 14 2.33 33 2.38 1 2.42 13 0.251 0.472 0.694- 30 2.40 11 2.40 19 2.44 14 2.45 14 0.245 0.555 0.823- 41 1.70 12 2.33 31 2.34 13 2.45 15 0.250 0.238 0.817- 52 1.69 17 2.29 34 2.31 16 0.000 0.311 0.563- 5 2.26 9 2.33 36 2.36 17 2.37 17 0.250 0.311 0.686- 15 2.29 19 2.31 16 2.37 18 0.000 0.388 0.936- 7 2.33 19 2.35 38 2.36 1 2.46 19 0.250 0.388 0.813- 17 2.31 18 2.35 37 2.36 13 2.44 20 0.509 0.469 0.062- 48 2.11 3 2.39 37 2.39 22 2.39 31 2.42 21 0.505 0.555 0.437- 42 1.72 23 2.35 4 2.37 30 2.46 22 0.754 0.466 0.195- 29 2.33 23 2.34 20 2.39 1 2.41 23 0.754 0.547 0.314- 46 1.70 22 2.34 21 2.35 2 2.37 24 0.500 0.238 0.432- 53 1.65 25 2.30 6 2.31 25 0.750 0.238 0.317- 54 1.72 27 2.29 24 2.30 5 2.31 26 0.500 0.311 0.063- 34 2.26 37 2.33 8 2.36 27 2.37 27 0.750 0.311 0.186- 25 2.29 29 2.31 7 2.36 26 2.37 28 0.500 0.388 0.436- 29 2.35 10 2.36 30 2.44 29 0.750 0.388 0.313- 27 2.31 22 2.33 28 2.35 9 2.36 30 0.498 0.471 0.561- 32 2.37 13 2.40 28 2.44 21 2.46 31 0.484 0.555 0.954- 47 1.68 14 2.34 33 2.39 20 2.42 32 0.751 0.468 0.681- 11 2.36 30 2.37 33 2.42 38 2.45 33 0.747 0.535 0.847- 48 1.74 12 2.38 31 2.39 32 2.42 34 0.500 0.238 0.932- 55 1.71 26 2.26 35 2.30 15 2.31 35 0.750 0.238 0.817- 56 1.65 36 2.29 34 2.30 36 0.750 0.311 0.686- 35 2.29 38 2.31 16 2.36 37 0.500 0.388 0.936- 26 2.33 38 2.35 19 2.36 20 2.39 38 0.750 0.388 0.813- 36 2.31 37 2.35 18 2.36 32 2.45 39 0.194 0.681 0.783- 41 1.62 49 1.68 59 2.04 57 2.04 40 0.570 0.681 0.475- 74 1.59 42 1.63 58 2.02 60 2.06 41 0.240 0.617 0.754- 39 1.62 14 1.70 42 0.523 0.618 0.507- 40 1.63 21 1.72 43 0.994 0.595 0.553- 61 0.98 2 1.67 44 0.253 0.602 0.218- 62 1.01 4 1.69 45 0.010 0.605 0.051- 63 1.01 12 1.69 46 0.760 0.600 0.214- 64 1.01 23 1.70 47 0.501 0.607 0.054- 65 1.02 31 1.68 48 0.718 0.478 0.938- 66 1.00 33 1.74 20 2.11 49 0.261 0.725 0.674- 75 1.46 39 1.68 50 0.002 0.181 0.528- 67 0.98 5 1.75 51 0.257 0.178 0.240- 68 0.99 6 1.68 52 0.241 0.180 0.731- 69 0.99 15 1.69 53 0.516 0.196 0.549- 70 0.99 24 1.65 54 0.737 0.182 0.221- 71 0.97 25 1.72 55 0.489 0.182 0.025- 72 0.99 34 1.71 56 0.806 0.177 0.764- 73 0.98 35 1.65 57 0.351 0.712 0.917- 39 2.04 58 0.422 0.711 0.337- 40 2.02 59 0.940 0.694 0.817- 39 2.04 60 0.823 0.694 0.428- 40 2.06 61 0.946 0.631 0.529- 43 0.98 62 0.154 0.605 0.158- 44 1.01 63 0.909 0.607 0.111- 45 1.01 64 0.658 0.604 0.157- 46 1.01 65 0.403 0.610 0.117- 47 1.02 66 0.822 0.454 0.944- 48 1.00 67 0.022 0.146 0.486- 50 0.98 68 0.323 0.177 0.162- 51 0.99 69 0.148 0.179 0.670- 52 0.99 70 0.421 0.189 0.608- 53 0.99 71 0.760 0.146 0.255- 54 0.97 72 0.588 0.178 0.081- 55 0.99 73 0.853 0.175 0.680- 56 0.98 74 0.557 0.720 0.593- 40 1.59 75 0.140 0.730 0.573- 49 1.46 LATTYP: Found a triclinic cell. ALAT = 26.6357100509 B/A-ratio = 0.4070097534 C/A-ratio = 0.2917079618 COS(alpha) = 0.0041544356 COS(beta) = 0.0065838583 COS(gamma) = 0.3976393388 Lattice vectors: A1 = ( 0.1753657400, 24.3293544700, 10.8403324600) A2 = ( 0.0450382100, -0.1109498400, 10.8403324600) A3 = ( 7.7698486900, 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 triclinic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 2 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 triclinic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 2 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a triclinic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 2 trial point group operations. The constrained 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 : 2058.5517 direct lattice vectors reciprocal lattice vectors 7.769848690 0.000000000 0.000000000 0.128702635 -0.000686305 -0.000541744 0.130327530 24.440304310 0.000000000 0.000000000 0.040916021 0.000418772 0.045038210 -0.110949840 10.840332460 0.000000000 0.000000000 0.092248093 length of vectors 7.769848690 24.440651792 10.840993781 0.128705605 0.040918164 0.092248093 position of ions in fractional coordinates (direct lattice) 0.017350180 0.467290700 0.075777270 0.000425310 0.547341590 0.441571650 0.266568090 0.467018690 0.197141800 0.250487120 0.549035940 0.316910210 0.000290870 0.238090380 0.432090110 0.250290870 0.238090380 0.317104710 0.000290870 0.311007740 0.062707250 0.250290870 0.311007740 0.186487570 0.000290870 0.387511870 0.436319700 0.250290870 0.387511870 0.312875120 0.004801590 0.467358520 0.560954140 0.007989530 0.550245970 0.955209130 0.250552720 0.472022730 0.694211640 0.244569720 0.554974070 0.823181280 0.250290870 0.238090380 0.817104710 0.000290870 0.311007740 0.562707250 0.250290870 0.311007740 0.686487570 0.000290870 0.387511870 0.936319700 0.250290870 0.387511870 0.812875120 0.509323130 0.468576200 0.061665990 0.504786770 0.554719830 0.436514470 0.754345310 0.466452570 0.194712690 0.754186930 0.546898490 0.313702190 0.500290870 0.238090380 0.432090110 0.750290870 0.238090380 0.317104710 0.500290870 0.311007740 0.062707250 0.750290870 0.311007740 0.186487570 0.500290870 0.387511870 0.436319700 0.750290870 0.387511870 0.312875120 0.497532840 0.471312570 0.561027600 0.483758650 0.554548380 0.954246270 0.751190660 0.468308590 0.681068940 0.746901290 0.535155910 0.847056240 0.500290870 0.238090380 0.932090110 0.750290870 0.238090380 0.817104710 0.750290870 0.311007740 0.686487570 0.500290870 0.387511870 0.936319700 0.750290870 0.387511870 0.812875120 0.194351250 0.680780300 0.782816830 0.569731600 0.681152490 0.475144110 0.239832510 0.617080960 0.753816410 0.523218950 0.618032260 0.506681350 0.993575480 0.594941390 0.553139030 0.253186660 0.601984640 0.217728220 0.009683930 0.605075160 0.051070730 0.759689600 0.600095980 0.214073720 0.500828710 0.607107300 0.054386960 0.717831050 0.477773580 0.937760770 0.260562460 0.724805250 0.674153510 0.002277660 0.181001880 0.528177270 0.256723870 0.177987410 0.240048920 0.241391320 0.180002780 0.731227070 0.516450030 0.195894040 0.548898620 0.737484970 0.182149510 0.220567240 0.488551330 0.182322190 0.025377420 0.805563300 0.176729560 0.764110250 0.351169010 0.711548470 0.916567930 0.422189700 0.710813390 0.337307020 0.939689640 0.694087420 0.817420190 0.823183520 0.694153500 0.427857280 0.946229600 0.630622610 0.529112980 0.153642150 0.604998840 0.158454700 0.908879070 0.606617970 0.110767620 0.657821600 0.604138910 0.157408340 0.402988850 0.609546060 0.116627690 0.822210710 0.453857880 0.944364650 0.021912290 0.146157980 0.485670630 0.322977540 0.176931250 0.161793140 0.147830780 0.178964580 0.669659380 0.421061330 0.189122080 0.607566020 0.759900760 0.146306890 0.255323150 0.587855500 0.178443890 0.081458580 0.852921250 0.174959850 0.679841670 0.556619380 0.720108260 0.593444000 0.139513350 0.729799780 0.572723220 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 73 73 74 74 75 75 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 1 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.042900878 -0.000228768 -0.000180581 0.333333333 -0.000000000 0.000000000 0.000000000 0.040916021 0.000418772 0.000000000 1.000000000 -0.000000000 0.000000000 0.000000000 0.046124047 0.000000000 0.000000000 0.500000000 Length of vectors 0.042901868 0.040918164 0.046124047 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 -0.000000 2.000000 0.000000 0.000000 0.500000 1.000000 0.333333 0.000000 0.500000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.042901 -0.000229 -0.000181 2.000000 0.000000 0.000000 0.046124 1.000000 0.042901 -0.000229 0.045943 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 195 number of dos NEDOS = 301 number of ions NIONS = 75 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 259200 max r-space proj IRMAX = 1437 max aug-charges IRDMAX= 4409 dimension x,y,z NGX = 40 NGY = 120 NGZ = 54 dimension x,y,z NGXF= 80 NGYF= 240 NGZF= 108 support grid NGXF= 80 NGYF= 240 NGZF= 108 ions per type = 40 16 4 13 2 NGX,Y,Z is equivalent to a cutoff of 8.56, 8.16, 8.28 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.12, 16.32, 16.56 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. 12.67 39.86 17.68*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 613.6 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= -0.138E-26a.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 = 28.09 16.00 35.45 1.00 19.00 Ionic Valenz ZVAL = 4.00 6.00 7.00 1.00 7.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.73 0.99 0.32 0.72 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 311.0000 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 = 0.13E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 27.45 185.22 Fermi-wavevector in a.u.,A,eV,Ry = 0.871915 1.647681 10.343646 0.760237 Thomas-Fermi vector in A = 1.991091 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 39 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 : 2058.55 direct lattice vectors reciprocal lattice vectors 7.769848690 0.000000000 0.000000000 0.128702635 -0.000686305 -0.000541744 0.130327530 24.440304310 0.000000000 0.000000000 0.040916021 0.000418772 0.045038210 -0.110949840 10.840332460 0.000000000 0.000000000 0.092248093 length of vectors 7.769848690 24.440651792 10.840993781 0.128705605 0.040918164 0.092248093 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.167 0.04290088 -0.00022877 -0.00018058 0.333 0.00000000 0.00000000 0.04612405 0.167 0.04290088 -0.00022877 0.04594347 0.333 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.167 0.33333333 0.00000000 -0.00000000 0.333 0.00000000 0.00000000 0.50000000 0.167 0.33333333 0.00000000 0.50000000 0.333 position of ions in fractional coordinates (direct lattice) 0.01735018 0.46729070 0.07577727 0.00042531 0.54734159 0.44157165 0.26656809 0.46701869 0.19714180 0.25048712 0.54903594 0.31691021 0.00029087 0.23809038 0.43209011 0.25029087 0.23809038 0.31710471 0.00029087 0.31100774 0.06270725 0.25029087 0.31100774 0.18648757 0.00029087 0.38751187 0.43631970 0.25029087 0.38751187 0.31287512 0.00480159 0.46735852 0.56095414 0.00798953 0.55024597 0.95520913 0.25055272 0.47202273 0.69421164 0.24456972 0.55497407 0.82318128 0.25029087 0.23809038 0.81710471 0.00029087 0.31100774 0.56270725 0.25029087 0.31100774 0.68648757 0.00029087 0.38751187 0.93631970 0.25029087 0.38751187 0.81287512 0.50932313 0.46857620 0.06166599 0.50478677 0.55471983 0.43651447 0.75434531 0.46645257 0.19471269 0.75418693 0.54689849 0.31370219 0.50029087 0.23809038 0.43209011 0.75029087 0.23809038 0.31710471 0.50029087 0.31100774 0.06270725 0.75029087 0.31100774 0.18648757 0.50029087 0.38751187 0.43631970 0.75029087 0.38751187 0.31287512 0.49753284 0.47131257 0.56102760 0.48375865 0.55454838 0.95424627 0.75119066 0.46830859 0.68106894 0.74690129 0.53515591 0.84705624 0.50029087 0.23809038 0.93209011 0.75029087 0.23809038 0.81710471 0.75029087 0.31100774 0.68648757 0.50029087 0.38751187 0.93631970 0.75029087 0.38751187 0.81287512 0.19435125 0.68078030 0.78281683 0.56973160 0.68115249 0.47514411 0.23983251 0.61708096 0.75381641 0.52321895 0.61803226 0.50668135 0.99357548 0.59494139 0.55313903 0.25318666 0.60198464 0.21772822 0.00968393 0.60507516 0.05107073 0.75968960 0.60009598 0.21407372 0.50082871 0.60710730 0.05438696 0.71783105 0.47777358 0.93776077 0.26056246 0.72480525 0.67415351 0.00227766 0.18100188 0.52817727 0.25672387 0.17798741 0.24004892 0.24139132 0.18000278 0.73122707 0.51645003 0.19589404 0.54889862 0.73748497 0.18214951 0.22056724 0.48855133 0.18232219 0.02537742 0.80556330 0.17672956 0.76411025 0.35116901 0.71154847 0.91656793 0.42218970 0.71081339 0.33730702 0.93968964 0.69408742 0.81742019 0.82318352 0.69415350 0.42785728 0.94622960 0.63062261 0.52911298 0.15364215 0.60499884 0.15845470 0.90887907 0.60661797 0.11076762 0.65782160 0.60413891 0.15740834 0.40298885 0.60954606 0.11662769 0.82221071 0.45385788 0.94436465 0.02191229 0.14615798 0.48567063 0.32297754 0.17693125 0.16179314 0.14783078 0.17896458 0.66965938 0.42106133 0.18912208 0.60756602 0.75990076 0.14630689 0.25532315 0.58785550 0.17844389 0.08145858 0.85292125 0.17495985 0.67984167 0.55661938 0.72010826 0.59344400 0.13951335 0.72979978 0.57272322 position of ions in cartesian coordinates (Angst): 0.19912199 11.41231943 0.82145080 0.09452587 13.32820272 4.78678349 2.14093803 11.39220605 2.13708265 2.03207459 13.38344431 3.43541204 0.05275031 5.77106101 4.68400045 1.99003375 5.78381862 3.43752048 0.04561711 7.59416645 0.67976744 1.99365413 7.58043304 2.02158726 0.07241454 9.42249843 4.72985061 2.00931699 9.43619458 3.39167032 0.12348168 11.36014668 6.08092937 0.17681055 13.34219865 10.35478454 2.03954033 11.45935649 7.52548498 2.00967273 13.47240332 8.92355875 2.01255285 5.72834370 8.85768671 0.06813621 7.53869153 6.09993367 2.01617323 7.52495812 7.44175349 0.09493364 9.36702351 10.15001684 2.03183609 9.38071966 8.81183655 4.02120936 11.44530309 0.66847983 4.01407192 13.50909024 4.73196198 5.93071004 11.37863942 2.11075029 5.94532284 13.33156031 3.40063603 3.93767466 5.77106101 4.68400045 5.87495809 5.78381862 3.43752048 3.93054145 7.59416645 0.67976744 5.87857847 7.58043304 2.02158726 3.95733888 9.42249843 4.72985061 5.89424133 9.43619458 3.39167032 3.95244757 11.45677671 6.08172570 3.87398198 13.44745769 10.34434682 5.92834539 11.37003996 7.38301374 5.91120545 12.98539254 9.18237125 3.96019376 5.71558609 10.10416668 5.89747720 5.72834370 8.85768671 5.90109758 7.52495812 7.44175349 3.97985799 9.36702351 10.15001684 5.91676044 9.38071966 8.81183655 1.63406089 16.55162430 8.48599469 4.53690089 16.59485697 5.15072012 1.97783549 14.99801064 8.17162050 4.16869871 15.04868029 5.49259429 7.82238078 14.47917793 5.99621098 2.05548330 14.68853088 2.36024629 0.15640076 14.78255475 0.55362369 5.99052377 14.64277692 2.32063030 3.97293558 14.83185294 0.58957273 5.68194076 11.57288728 10.16563851 2.14935563 17.63966365 7.30804818 0.06507476 4.36513984 5.72561720 2.02871366 4.32343307 2.60221010 1.93196651 4.31819319 7.92674454 4.06299039 4.72680974 5.95024353 5.76381968 4.42731755 2.39102221 3.82087447 4.45319419 0.27509967 6.31655184 4.23454632 8.28320915 2.86254501 17.28876807 9.93590108 3.38818035 17.33507140 3.65652024 7.42852016 16.87301512 8.86110662 6.50574863 16.91785208 4.63811516 7.45807861 15.35390349 5.73576061 1.27976078 14.76877523 1.71770163 7.14590065 14.81363814 1.20075783 5.19699962 14.74787438 1.70635874 3.21585572 14.88455137 1.26428293 6.49013548 10.98764759 10.23722677 0.21117732 3.51826043 5.26483110 2.53983250 4.30630267 1.75389143 1.20210706 4.29965019 7.25933031 3.32359432 4.55479183 6.58621765 5.93488104 3.54745685 2.76778783 4.59447319 4.35218516 0.88303809 6.68048999 4.20064365 7.36970972 4.44542595 17.53382249 6.43313026 1.20490505 17.77298516 6.20851011 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 37411 k-point 2 : 0.3333 0.0000-0.0000 plane waves: 37364 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 37418 k-point 4 : 0.3333 0.0000 0.5000 plane waves: 37372 maximum and minimum number of plane-waves per node : 37418 37364 maximum number of plane-waves: 37418 maximum index in each direction: IXMAX= 12 IYMAX= 39 IZMAX= 17 IXMIN= -13 IYMIN= -39 IZMIN= -18 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 54 to avoid them WARNING: aliasing errors must be expected set NGY to 160 to avoid them WARNING: aliasing errors must be expected set NGZ to 72 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 287426. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7016. kBytes fftplans : 24923. kBytes grid : 67261. kBytes one-center: 230. kBytes wavefun : 157996. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 79 NGZ = 35 (NGX = 80 NGY =240 NGZ =108) gives a total of 69125 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 311.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1356 Maximum index for augmentation-charges 1475 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.139 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1623 total energy-change (2. order) : 0.1936081E+04 (-0.1084359E+05) number of electron 311.0000000 magnetization augmentation part 311.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 137.43675436 Ewald energy TEWEN = 18788.69566874 -Hartree energ DENC = -31673.58278377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 257.95886601 PAW double counting = 11477.00382189 -10812.82478760 entropy T*S EENTRO = -0.01068488 eigenvalues EBANDS = -397.42661390 atomic energy EATOM = 14158.83048887 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1936.08072972 eV energy without entropy = 1936.09141460 energy(sigma->0) = 1936.08429134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2058 total energy-change (2. order) :-0.2045208E+04 (-0.1962334E+04) number of electron 311.0000000 magnetization augmentation part 311.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 137.43675436 Ewald energy TEWEN = 18788.69566874 -Hartree energ DENC = -31673.58278377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 257.95886601 PAW double counting = 11477.00382189 -10812.82478760 entropy T*S EENTRO = -0.00825748 eigenvalues EBANDS = -2442.63706651 atomic energy EATOM = 14158.83048887 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -109.12729549 eV energy without entropy = -109.11903801 energy(sigma->0) = -109.12454299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1788 total energy-change (2. order) :-0.3048068E+03 (-0.3012276E+03) number of electron 311.0000000 magnetization augmentation part 311.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 137.43675436 Ewald energy TEWEN = 18788.69566874 -Hartree energ DENC = -31673.58278377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 257.95886601 PAW double counting = 11477.00382189 -10812.82478760 entropy T*S EENTRO = -0.01709766 eigenvalues EBANDS = -2747.43506425 atomic energy EATOM = 14158.83048887 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.93413341 eV energy without entropy = -413.91703575 energy(sigma->0) = -413.92843419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1833 total energy-change (2. order) :-0.1283218E+02 (-0.1276760E+02) number of electron 311.0000000 magnetization augmentation part 311.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 137.43675436 Ewald energy TEWEN = 18788.69566874 -Hartree energ DENC = -31673.58278377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 257.95886601 PAW double counting = 11477.00382189 -10812.82478760 entropy T*S EENTRO = -0.01594210 eigenvalues EBANDS = -2760.26840243 atomic energy EATOM = 14158.83048887 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.76631603 eV energy without entropy = -426.75037393 energy(sigma->0) = -426.76100200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2157 total energy-change (2. order) :-0.5350171E+00 (-0.5334163E+00) number of electron 311.0000129 magnetization augmentation part 2.3568907 magnetization Broyden mixing: rms(total) = 0.41221E+01 rms(broyden)= 0.41173E+01 rms(prec ) = 0.42796E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 137.43675436 Ewald energy TEWEN = 18788.69566874 -Hartree energ DENC = -31673.58278377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 257.95886601 PAW double counting = 11477.00382189 -10812.82478760 entropy T*S EENTRO = -0.01572550 eigenvalues EBANDS = -2760.80363612 atomic energy EATOM = 14158.83048887 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.30133312 eV energy without entropy = -427.28560762 energy(sigma->0) = -427.29609129 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) : 0.2722050E+02 (-0.1162598E+02) number of electron 311.0000127 magnetization augmentation part 0.4800513 magnetization Broyden mixing: rms(total) = 0.24447E+01 rms(broyden)= 0.24438E+01 rms(prec ) = 0.24726E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0681 1.0681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 137.43675436 Ewald energy TEWEN = 18788.69566874 -Hartree energ DENC = -32043.22296898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 281.76382355 PAW double counting = 17982.23774757 -17325.15580896 entropy T*S EENTRO = -0.01375377 eigenvalues EBANDS = -2380.65278529 atomic energy EATOM = 14158.83048887 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.08083392 eV energy without entropy = -400.06708016 energy(sigma->0) = -400.07624933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1743 total energy-change (2. order) :-0.5207921E-01 (-0.1567087E+01) number of electron 311.0000129 magnetization augmentation part -0.0689247 magnetization Broyden mixing: rms(total) = 0.10999E+01 rms(broyden)= 0.10997E+01 rms(prec ) = 0.11254E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1802 1.1802 1.1802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 137.43675436 Ewald energy TEWEN = 18788.69566874 -Hartree energ DENC = -32111.46273032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 286.66422214 PAW double counting = 25465.04888828 -24808.58863976 entropy T*S EENTRO = -0.01100722 eigenvalues EBANDS = -2316.74655820 atomic energy EATOM = 14158.83048887 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.13291313 eV energy without entropy = -400.12190591 energy(sigma->0) = -400.12924406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2031 total energy-change (2. order) : 0.5666311E+00 (-0.2315491E+00) number of electron 311.0000127 magnetization augmentation part 0.1645111 magnetization Broyden mixing: rms(total) = 0.50533E+00 rms(broyden)= 0.50527E+00 rms(prec ) = 0.51875E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4726 2.3816 1.0181 1.0181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 137.43675436 Ewald energy TEWEN = 18788.69566874 -Hartree energ DENC = -32132.73259660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 288.37047387 PAW double counting = 28507.97951632 -27851.54088968 entropy T*S EENTRO = -0.00951380 eigenvalues EBANDS = -2296.59618410 atomic energy EATOM = 14158.83048887 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.56628204 eV energy without entropy = -399.55676823 energy(sigma->0) = -399.56311077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1851 total energy-change (2. order) : 0.9430719E-01 (-0.7430811E-01) number of electron 311.0000127 magnetization augmentation part 0.2171939 magnetization Broyden mixing: rms(total) = 0.11822E+00 rms(broyden)= 0.11809E+00 rms(prec ) = 0.12578E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3752 2.4961 1.0418 1.0418 0.9211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 137.43675436 Ewald energy TEWEN = 18788.69566874 -Hartree energ DENC = -32193.01025003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 292.27683462 PAW double counting = 31272.94801018 -30616.97233044 entropy T*S EENTRO = -0.00799790 eigenvalues EBANDS = -2239.66915324 atomic energy EATOM = 14158.83048887 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.47197485 eV energy without entropy = -399.46397695 energy(sigma->0) = -399.46930889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1878 total energy-change (2. order) : 0.6694313E-02 (-0.1500559E-01) number of electron 311.0000128 magnetization augmentation part 0.1850788 magnetization Broyden mixing: rms(total) = 0.68626E-01 rms(broyden)= 0.68587E-01 rms(prec ) = 0.74310E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3647 2.5466 1.3711 0.9828 0.9828 0.9403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 137.43675436 Ewald energy TEWEN = 18788.69566874 -Hartree energ DENC = -32205.22340766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 292.79253170 PAW double counting = 31503.60255462 -30847.61398000 entropy T*S EENTRO = -0.00771003 eigenvalues EBANDS = -2227.97818113 atomic energy EATOM = 14158.83048887 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.46528054 eV energy without entropy = -399.45757050 energy(sigma->0) = -399.46271053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1815 total energy-change (2. order) :-0.7430057E-03 (-0.5447599E-02) number of electron 311.0000128 magnetization augmentation part 0.1807598 magnetization Broyden mixing: rms(total) = 0.41097E-01 rms(broyden)= 0.41057E-01 rms(prec ) = 0.45835E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3509 2.5715 1.6230 1.0081 1.0081 0.9474 0.9474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 137.43675436 Ewald energy TEWEN = 18788.69566874 -Hartree energ DENC = -32211.07899064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 292.87626727 PAW double counting = 31457.79414452 -30801.73480851 entropy T*S EENTRO = -0.00757727 eigenvalues EBANDS = -2222.27797088 atomic energy EATOM = 14158.83048887 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.46602354 eV energy without entropy = -399.45844628 energy(sigma->0) = -399.46349779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2031 total energy-change (2. order) : 0.1001749E-02 (-0.7591621E-03) number of electron 311.0000128 magnetization augmentation part 0.1830807 magnetization Broyden mixing: rms(total) = 0.22067E-01 rms(broyden)= 0.22053E-01 rms(prec ) = 0.26966E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4057 2.6294 2.3201 0.9872 0.9872 0.8936 1.0111 1.0111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 137.43675436 Ewald energy TEWEN = 18788.69566874 -Hartree energ DENC = -32215.89125565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 292.96626008 PAW double counting = 31389.08932117 -30733.00662372 entropy T*S EENTRO = -0.00772842 eigenvalues EBANDS = -2217.57790721 atomic energy EATOM = 14158.83048887 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.46502179 eV energy without entropy = -399.45729337 energy(sigma->0) = -399.46244565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1851 total energy-change (2. order) :-0.6216245E-03 (-0.7290490E-03) number of electron 311.0000128 magnetization augmentation part 0.1865219 magnetization Broyden mixing: rms(total) = 0.12109E-01 rms(broyden)= 0.12098E-01 rms(prec ) = 0.16085E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3500 2.5310 2.5310 0.9121 0.9121 1.0270 1.0270 1.0110 0.8487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 137.43675436 Ewald energy TEWEN = 18788.69566874 -Hartree energ DENC = -32221.71501844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 293.01420756 PAW double counting = 31303.52034857 -30647.40162942 entropy T*S EENTRO = -0.00757373 eigenvalues EBANDS = -2211.83888993 atomic energy EATOM = 14158.83048887 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.46564342 eV energy without entropy = -399.45806969 energy(sigma->0) = -399.46311884 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.7034299E-03 (-0.1609243E-03) number of electron 311.0000128 magnetization augmentation part 0.1925047 magnetization Broyden mixing: rms(total) = 0.92303E-02 rms(broyden)= 0.92253E-02 rms(prec ) = 0.12750E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3652 2.6201 2.6201 1.3292 0.9912 0.9912 0.9863 0.9863 0.9683 0.7938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 137.43675436 Ewald energy TEWEN = 18788.69566874 -Hartree energ DENC = -32223.56948931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 293.02067241 PAW double counting = 31283.87798566 -30627.75580896 entropy T*S EENTRO = -0.00745443 eigenvalues EBANDS = -2209.99516417 atomic energy EATOM = 14158.83048887 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.46634685 eV energy without entropy = -399.45889242 energy(sigma->0) = -399.46386204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.1651879E-02 (-0.2103086E-03) number of electron 311.0000128 magnetization augmentation part 0.1895078 magnetization Broyden mixing: rms(total) = 0.69153E-02 rms(broyden)= 0.69092E-02 rms(prec ) = 0.91862E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3443 2.7659 2.5882 1.5096 0.9395 0.9395 0.9928 0.9928 1.1388 0.8728 0.7035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 137.43675436 Ewald energy TEWEN = 18788.69566874 -Hartree energ DENC = -32227.81526840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 293.09075695 PAW double counting = 31302.37100003 -30646.25860475 entropy T*S EENTRO = -0.00734605 eigenvalues EBANDS = -2205.81144848 atomic energy EATOM = 14158.83048887 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.46799873 eV energy without entropy = -399.46065268 energy(sigma->0) = -399.46555004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1860 total energy-change (2. order) :-0.1069008E-02 (-0.3969513E-04) number of electron 311.0000128 magnetization augmentation part 0.1890704 magnetization Broyden mixing: rms(total) = 0.60200E-02 rms(broyden)= 0.60182E-02 rms(prec ) = 0.77568E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4313 3.4777 2.5145 2.3767 0.9251 0.9251 0.9247 0.9247 0.9852 0.9852 0.9572 0.7485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 137.43675436 Ewald energy TEWEN = 18788.69566874 -Hartree energ DENC = -32229.63064842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 293.10098505 PAW double counting = 31308.39861527 -30652.28527031 entropy T*S EENTRO = -0.00730056 eigenvalues EBANDS = -2204.00836072 atomic energy EATOM = 14158.83048887 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.46906774 eV energy without entropy = -399.46176717 energy(sigma->0) = -399.46663422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1761 total energy-change (2. order) :-0.1711233E-02 (-0.4781149E-04) number of electron 311.0000128 magnetization augmentation part 0.1893142 magnetization Broyden mixing: rms(total) = 0.33665E-02 rms(broyden)= 0.33645E-02 rms(prec ) = 0.43784E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4341 3.8466 2.5064 2.3077 0.9908 0.9908 0.9179 0.9179 1.1544 1.0089 1.0089 0.8842 0.6743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 137.43675436 Ewald energy TEWEN = 18788.69566874 -Hartree energ DENC = -32232.71924944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 293.12524119 PAW double counting = 31312.25205461 -30656.14068464 entropy T*S EENTRO = -0.00727578 eigenvalues EBANDS = -2200.94377688 atomic energy EATOM = 14158.83048887 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.47077897 eV energy without entropy = -399.46350319 energy(sigma->0) = -399.46835371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1914 total energy-change (2. order) :-0.8991911E-03 (-0.4138072E-04) number of electron 311.0000128 magnetization augmentation part 0.1906903 magnetization Broyden mixing: rms(total) = 0.30547E-02 rms(broyden)= 0.30508E-02 rms(prec ) = 0.37299E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4379 4.2699 2.5237 2.4059 0.9716 0.9716 0.9526 0.9526 1.0192 1.0192 1.0368 0.9589 0.9589 0.6523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 137.43675436 Ewald energy TEWEN = 18788.69566874 -Hartree energ DENC = -32233.63603883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 293.11999335 PAW double counting = 31307.93711014 -30651.82244720 entropy T*S EENTRO = -0.00726836 eigenvalues EBANDS = -2200.02593921 atomic energy EATOM = 14158.83048887 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.47167816 eV energy without entropy = -399.46440980 energy(sigma->0) = -399.46925537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.5921551E-03 (-0.8713216E-05) number of electron 311.0000128 magnetization augmentation part 0.1908588 magnetization Broyden mixing: rms(total) = 0.16597E-02 rms(broyden)= 0.16588E-02 rms(prec ) = 0.22392E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4970 4.9678 2.6354 2.4401 1.6101 1.0090 1.0090 0.9345 0.9345 0.9760 0.9760 0.9992 0.9992 0.8156 0.6521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 137.43675436 Ewald energy TEWEN = 18788.69566874 -Hartree energ DENC = -32234.34682987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 293.12141641 PAW double counting = 31311.66011975 -30655.54658224 entropy T*S EENTRO = -0.00726468 eigenvalues EBANDS = -2199.31604166 atomic energy EATOM = 14158.83048887 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.47227032 eV energy without entropy = -399.46500563 energy(sigma->0) = -399.46984875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1788 total energy-change (2. order) :-0.5671322E-03 (-0.8075148E-05) number of electron 311.0000128 magnetization augmentation part 0.1904899 magnetization Broyden mixing: rms(total) = 0.11009E-02 rms(broyden)= 0.10999E-02 rms(prec ) = 0.14765E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5407 5.6622 2.5547 2.2838 2.2838 0.9796 0.9796 0.9665 0.9665 0.9589 0.9589 1.0414 1.0414 0.9262 0.8667 0.6401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 137.43675436 Ewald energy TEWEN = 18788.69566874 -Hartree energ DENC = -32235.04070998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 293.12160237 PAW double counting = 31314.27042891 -30658.15691664 entropy T*S EENTRO = -0.00725004 eigenvalues EBANDS = -2198.62290403 atomic energy EATOM = 14158.83048887 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.47283745 eV energy without entropy = -399.46558741 energy(sigma->0) = -399.47042077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1248 total energy-change (2. order) :-0.3743348E-03 (-0.1858699E-05) number of electron 311.0000128 magnetization augmentation part 0.1904125 magnetization Broyden mixing: rms(total) = 0.66322E-03 rms(broyden)= 0.66292E-03 rms(prec ) = 0.92300E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6248 6.5220 3.2436 2.5230 2.0865 1.0142 1.0142 1.3946 0.9526 0.9526 0.9498 0.9498 1.0342 1.0342 0.9180 0.7610 0.6470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 137.43675436 Ewald energy TEWEN = 18788.69566874 -Hartree energ DENC = -32235.37253484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 293.11894843 PAW double counting = 31313.07497813 -30656.96050606 entropy T*S EENTRO = -0.00725120 eigenvalues EBANDS = -2198.28975820 atomic energy EATOM = 14158.83048887 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.47321178 eV energy without entropy = -399.46596058 energy(sigma->0) = -399.47079471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1455 total energy-change (2. order) :-0.2675650E-03 (-0.2947280E-05) number of electron 311.0000128 magnetization augmentation part 0.1905233 magnetization Broyden mixing: rms(total) = 0.68459E-03 rms(broyden)= 0.68400E-03 rms(prec ) = 0.78750E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5946 6.6176 3.2058 2.4892 2.2253 0.9942 0.9942 0.9718 0.9718 1.1499 1.1366 1.1366 0.9534 0.9534 0.9249 0.9249 0.8207 0.6374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 137.43675436 Ewald energy TEWEN = 18788.69566874 -Hartree energ DENC = -32235.60580384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 293.11628650 PAW double counting = 31312.77388679 -30656.65936834 entropy T*S EENTRO = -0.00725519 eigenvalues EBANDS = -2198.05413724 atomic energy EATOM = 14158.83048887 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.47347935 eV energy without entropy = -399.46622415 energy(sigma->0) = -399.47106095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1086 total energy-change (2. order) :-0.1093370E-03 (-0.9037711E-06) number of electron 311.0000128 magnetization augmentation part 0.1903930 magnetization Broyden mixing: rms(total) = 0.46669E-03 rms(broyden)= 0.46650E-03 rms(prec ) = 0.54356E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6420 7.0113 3.3954 2.5279 2.5279 1.5014 1.5014 1.0170 1.0170 0.9696 0.9696 1.0455 1.0455 0.9389 0.9389 0.9833 0.7640 0.7640 0.6370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 137.43675436 Ewald energy TEWEN = 18788.69566874 -Hartree energ DENC = -32235.67305607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 293.11702735 PAW double counting = 31312.66629477 -30656.55172122 entropy T*S EENTRO = -0.00725629 eigenvalues EBANDS = -2197.98778919 atomic energy EATOM = 14158.83048887 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.47358868 eV energy without entropy = -399.46633239 energy(sigma->0) = -399.47116992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1122 total energy-change (2. order) :-0.8905443E-04 (-0.1141156E-05) number of electron 311.0000128 magnetization augmentation part 0.1902922 magnetization Broyden mixing: rms(total) = 0.53682E-03 rms(broyden)= 0.53644E-03 rms(prec ) = 0.58067E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6548 7.5007 3.7997 2.5740 2.5740 1.7321 0.9878 0.9878 0.9114 0.9114 1.2039 0.9497 0.9497 1.0111 1.0111 1.0207 0.9416 0.9416 0.7921 0.6401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 137.43675436 Ewald energy TEWEN = 18788.69566874 -Hartree energ DENC = -32235.73616511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 293.11699762 PAW double counting = 31312.82495081 -30656.71014455 entropy T*S EENTRO = -0.00725737 eigenvalues EBANDS = -2197.92497111 atomic energy EATOM = 14158.83048887 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.47367774 eV energy without entropy = -399.46642037 energy(sigma->0) = -399.47125862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.3751012E-04 (-0.2388461E-06) number of electron 311.0000128 magnetization augmentation part 0.1902946 magnetization Broyden mixing: rms(total) = 0.42523E-03 rms(broyden)= 0.42519E-03 rms(prec ) = 0.45554E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6953 7.9009 4.1696 2.6445 2.6445 2.0496 1.1015 1.1015 1.0418 1.0418 1.2857 0.9530 0.9530 0.9637 0.9637 0.9878 0.9878 0.9582 0.7602 0.7602 0.6366 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 137.43675436 Ewald energy TEWEN = 18788.69566874 -Hartree energ DENC = -32235.76653686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 293.11702426 PAW double counting = 31312.56255083 -30656.44777467 entropy T*S EENTRO = -0.00725498 eigenvalues EBANDS = -2197.89463579 atomic energy EATOM = 14158.83048887 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.47371525 eV energy without entropy = -399.46646027 energy(sigma->0) = -399.47129692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1095 total energy-change (2. order) :-0.2982431E-04 (-0.3953505E-06) number of electron 311.0000128 magnetization augmentation part 0.1903253 magnetization Broyden mixing: rms(total) = 0.25694E-03 rms(broyden)= 0.25669E-03 rms(prec ) = 0.27166E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6782 7.9380 4.4641 2.6032 2.6032 2.1502 1.4303 1.0631 1.0631 1.0265 1.0265 0.9594 0.9594 0.9507 0.9507 0.8850 0.8850 0.9576 0.9576 0.9229 0.8065 0.6398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 137.43675436 Ewald energy TEWEN = 18788.69566874 -Hartree energ DENC = -32235.79133963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 293.11692423 PAW double counting = 31312.09974138 -30655.98482967 entropy T*S EENTRO = -0.00725396 eigenvalues EBANDS = -2197.86989938 atomic energy EATOM = 14158.83048887 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.47374507 eV energy without entropy = -399.46649111 energy(sigma->0) = -399.47132709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) ---------------------------------------