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 2025.06.30 20:11:45 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 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 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 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 = 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 = 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 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 H 15Jun2001 : energy of atom 3 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 0.123 0.131 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.368 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.304 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.64 4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.088 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.341 0.350 0.537- 39 1.63 43 1.64 35 1.65 41 1.67 8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.319 0.597 0.615- 39 1.62 99 1.63 51 1.64 94 1.65 11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.083 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.340 0.841 0.539- 51 1.61 57 1.61 55 1.63 59 1.63 15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.813 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.595 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.833 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.816 0.657 0.653- 92 1.63 97 1.64 82 1.66 62 1.68 25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.836 0.856 0.545- 90 1.64 82 1.66 88 1.68 86 1.71 29 0.964 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68 30 0.545 0.216 0.653- 95 1.61 78 1.62 96 1.64 76 1.67 31 0.621 0.485 0.717- 100 1.56 95 1.61 92 1.63 101 2.04 32 0.066 0.018 0.104- 102 1.00 11 1.61 33 0.076 0.032 0.439- 12 1.62 1 1.63 34 0.296 0.244 0.269- 2 1.63 6 1.63 35 0.307 0.188 0.553- 3 1.64 7 1.65 36 0.149 0.272 0.108- 103 0.97 4 1.67 37 0.151 0.280 0.415- 1 1.62 5 1.62 38 0.413 0.493 0.268- 9 1.62 6 1.63 39 0.354 0.441 0.595- 10 1.62 7 1.63 40 0.460 0.312 0.184- 6 1.63 18 1.63 41 0.443 0.378 0.481- 19 1.62 7 1.67 42 0.217 0.438 0.195- 6 1.63 4 1.63 43 0.192 0.406 0.514- 5 1.60 7 1.64 44 0.262 0.073 0.357- 1 1.63 2 1.63 45 0.151 0.075 0.637- 111 0.98 3 1.63 46 0.009 0.148 0.336- 16 1.62 1 1.62 47 0.896 0.231 0.658- 17 1.65 29 1.68 48 0.045 0.523 0.110- 104 1.00 4 1.61 49 0.065 0.530 0.431- 5 1.63 8 1.63 50 0.303 0.745 0.268- 9 1.63 13 1.63 51 0.375 0.688 0.561- 14 1.61 10 1.64 52 0.160 0.766 0.107- 105 0.97 11 1.67 53 0.139 0.781 0.412- 12 1.62 8 1.62 54 0.416 0.995 0.269- 2 1.63 13 1.63 55 0.372 0.943 0.592- 3 1.62 14 1.63 56 0.471 0.812 0.186- 13 1.63 25 1.63 57 0.434 0.873 0.484- 14 1.61 26 1.62 58 0.228 0.938 0.192- 13 1.62 11 1.63 59 0.182 0.867 0.520- 12 1.63 14 1.63 60 0.272 0.580 0.359- 8 1.63 9 1.63 61 0.023 0.645 0.327- 23 1.62 8 1.62 62 0.933 0.545 0.677- 29 1.67 24 1.68 63 0.553 0.991 0.105- 106 1.00 25 1.61 64 0.570 0.083 0.442- 26 1.62 15 1.63 65 0.812 0.198 0.257- 16 1.62 20 1.62 66 0.781 0.200 0.556- 21 1.64 17 1.64 67 0.645 0.240 0.108- 107 0.97 18 1.67 68 0.653 0.328 0.410- 15 1.63 19 1.63 69 0.874 0.448 0.284- 23 1.62 20 1.62 70 0.915 0.430 0.586- 21 1.61 29 1.63 71 0.970 0.332 0.186- 20 1.62 4 1.62 72 0.941 0.329 0.487- 21 1.57 5 1.63 73 0.711 0.408 0.195- 20 1.62 18 1.63 74 0.701 0.437 0.515- 21 1.60 19 1.63 75 0.753 0.100 0.360- 15 1.62 16 1.62 76 0.668 0.096 0.651- 17 1.65 30 1.67 77 0.503 0.189 0.338- 15 1.62 2 1.62 78 0.395 0.148 0.663- 30 1.62 3 1.64 79 0.549 0.492 0.106- 108 1.00 18 1.61 80 0.582 0.582 0.438- 19 1.62 22 1.62 81 0.821 0.699 0.252- 23 1.62 27 1.63 82 0.826 0.719 0.587- 28 1.66 24 1.66 83 0.649 0.739 0.108- 109 0.97 25 1.66 84 0.643 0.834 0.411- 26 1.62 22 1.62 85 0.884 0.948 0.282- 16 1.62 27 1.63 86 0.886 0.978 0.593- 17 1.66 28 1.71 87 0.980 0.838 0.183- 27 1.62 11 1.62 88 0.931 0.832 0.486- 12 1.63 28 1.68 89 0.721 0.912 0.192- 27 1.62 25 1.63 90 0.688 0.908 0.519- 28 1.64 26 1.66 91 0.771 0.625 0.360- 22 1.61 23 1.62 92 0.675 0.570 0.662- 31 1.63 24 1.63 93 0.515 0.684 0.334- 22 1.62 9 1.62 94 0.401 0.614 0.676- 117 1.18 10 1.65 95 0.568 0.334 0.700- 30 1.61 31 1.61 96 0.544 0.276 0.587- 110 0.98 30 1.64 97 0.831 0.782 0.699- 112 0.97 24 1.64 98 0.121 0.365 0.672- 113 0.98 29 1.62 99 0.161 0.650 0.623- 114 0.98 10 1.63 100 0.742 0.446 0.758- 115 0.93 31 1.56 101 0.504 0.592 0.773- 116 0.95 31 2.04 102 0.098 0.115 0.108- 32 1.00 103 0.194 0.301 0.073- 36 0.97 104 0.090 0.615 0.110- 48 1.00 105 0.205 0.791 0.071- 52 0.97 106 0.587 0.087 0.108- 63 1.00 107 0.684 0.267 0.072- 67 0.97 108 0.587 0.587 0.109- 79 1.00 109 0.689 0.765 0.071- 83 0.97 110 0.614 0.232 0.563- 96 0.98 111 0.081 0.018 0.619- 45 0.98 112 0.770 0.860 0.695- 97 0.97 113 0.146 0.268 0.673- 98 0.98 114 0.109 0.616 0.655- 99 0.98 115 0.817 0.500 0.767- 100 0.93 116 0.542 0.565 0.809- 101 0.95 117 0.367 0.695 0.711- 94 1.18 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) 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 tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 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 tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 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 simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 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 : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.122708210 0.131003010 0.386224280 0.368377360 0.124901560 0.307360020 0.304175560 0.089282460 0.609336930 0.095087420 0.398446480 0.149884770 0.088083260 0.382900580 0.462775670 0.346126680 0.371788480 0.228837960 0.340975250 0.349829310 0.537042870 0.123513520 0.632127470 0.382182410 0.374270200 0.625197460 0.306870530 0.319258820 0.596868140 0.614589190 0.108174080 0.896961160 0.146791780 0.082945370 0.876932690 0.463772410 0.354278110 0.872692210 0.228703300 0.340254280 0.840857810 0.538742000 0.619453500 0.174138420 0.386938210 0.864124340 0.099851340 0.308409650 0.812736570 0.121716340 0.616541280 0.591324000 0.369948790 0.148746830 0.594677060 0.425628210 0.461194030 0.841559710 0.348496770 0.229695660 0.832688270 0.353610960 0.536149730 0.626832200 0.679764250 0.385354210 0.870521790 0.605568120 0.305283710 0.816353940 0.657251850 0.652562250 0.598630590 0.870474400 0.147809220 0.584697250 0.925820420 0.463434500 0.851657300 0.851248390 0.226644050 0.835594770 0.856257720 0.545097600 0.964476450 0.388409670 0.650630070 0.545049400 0.215666100 0.652660740 0.620889300 0.484556000 0.716892250 0.066130040 0.018159820 0.103561910 0.076044610 0.031678540 0.438698210 0.296016230 0.243699780 0.268624250 0.306609500 0.188251540 0.552819070 0.148959930 0.271619060 0.107811100 0.150729670 0.279512670 0.415199250 0.412716250 0.492519190 0.268101670 0.354267330 0.440780170 0.595407350 0.459728000 0.311865900 0.184301580 0.442987220 0.377876510 0.480870870 0.217261260 0.438449830 0.194616580 0.192340970 0.405973680 0.514452470 0.261885800 0.073200270 0.356510000 0.151056740 0.074882560 0.636928500 0.008559350 0.147641230 0.336342060 0.896091670 0.231013210 0.657616540 0.045334420 0.523278400 0.109925120 0.065445830 0.530034350 0.431482710 0.302869110 0.745098970 0.268447790 0.374790950 0.687963980 0.560518240 0.160348100 0.765560370 0.106869640 0.138591090 0.781232660 0.412340780 0.416300640 0.995190500 0.268515350 0.372354990 0.943135030 0.592046000 0.471145720 0.812345780 0.185809180 0.434386930 0.873184210 0.483853580 0.228066920 0.937925540 0.192387240 0.181521850 0.867441710 0.519790820 0.271629630 0.580313010 0.358637480 0.023275980 0.645250800 0.327201400 0.932974960 0.544964380 0.677081770 0.552519190 0.990758500 0.104730600 0.570096510 0.083205720 0.441717140 0.811984560 0.197861670 0.256706140 0.781493010 0.200269810 0.555808900 0.645046160 0.239771430 0.108493720 0.653363360 0.327638500 0.410428400 0.873631380 0.447835650 0.283775420 0.915427090 0.429900150 0.586319630 0.969670490 0.332269280 0.186112200 0.941009910 0.329442710 0.487342570 0.710819450 0.408258950 0.194766300 0.700538600 0.436896340 0.514716370 0.753356380 0.100451130 0.360046030 0.668094320 0.095946490 0.651344760 0.502812360 0.188906410 0.338139770 0.394850800 0.148256160 0.663190770 0.548751600 0.491951550 0.105937890 0.582420420 0.581976160 0.438287040 0.820709270 0.698640310 0.251647190 0.825668970 0.719060260 0.586621020 0.649162050 0.738819110 0.107729870 0.642995080 0.833674090 0.411149580 0.884119760 0.947563390 0.281791850 0.885587730 0.978363380 0.593391480 0.979658240 0.837571410 0.183084820 0.931205900 0.831550840 0.486226350 0.721326350 0.912488240 0.191851980 0.688091200 0.908469950 0.519454670 0.770772090 0.624976230 0.359995680 0.674775220 0.570059610 0.661540070 0.514737690 0.684396840 0.334435130 0.400559890 0.614444560 0.675895190 0.568429770 0.333513680 0.699665060 0.544342960 0.275799820 0.587100980 0.830937460 0.781707880 0.699160300 0.120885240 0.365079630 0.672132260 0.161446930 0.649893550 0.622617880 0.741544720 0.446004490 0.757685680 0.503922060 0.592292280 0.773233580 0.097708310 0.115016470 0.107670390 0.194281350 0.300771950 0.072949800 0.090496510 0.615055630 0.109965350 0.204595300 0.791082100 0.071268450 0.586913040 0.086887250 0.108447700 0.683656500 0.267020260 0.071990670 0.587183350 0.586589550 0.108719710 0.689145210 0.764754320 0.071313980 0.613915230 0.232333950 0.562753540 0.081403800 0.017796560 0.618500900 0.769699000 0.859910100 0.695329690 0.146154250 0.267699710 0.673005980 0.109052990 0.616452850 0.655310190 0.817211130 0.500305990 0.766545040 0.542098370 0.565353770 0.808791120 0.367122730 0.694634360 0.711167780 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 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.051311944 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.051311944 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.042684551 0.000000000 0.000000000 1.000000000 Length of vectors 0.051311944 0.051311944 0.042684551 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 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.500000 0.500000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.051312 0.000000 0.000000 1.000000 0.000000 0.051312 0.000000 1.000000 0.051312 0.051312 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 339 number of dos NEDOS = 301 number of ions NIONS = 117 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 276480 max r-space proj IRMAX = 1419 max aug-charges IRDMAX= 4355 dimension x,y,z NGX = 48 NGY = 48 NGZ = 120 dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 240 support grid NGXF= 96 NGYF= 96 NGZF= 240 ions per type = 31 70 16 NGX,Y,Z is equivalent to a cutoff of 8.19, 8.19, 8.52 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.38, 16.38, 17.03 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. 15.89 15.89 38.20*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 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 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= -0.217E-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 1.00 Ionic Valenz ZVAL = 4.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 560.0000 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 = 0.74E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 19.01 128.30 Fermi-wavevector in a.u.,A,eV,Ry = 1.033697 1.953405 14.538235 1.068530 Thomas-Fermi vector in A = 2.167957 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 59 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 : 2224.50 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.05131194 0.00000000 0.00000000 0.250 0.00000000 0.05131194 0.00000000 0.250 0.05131194 0.05131194 0.00000000 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.50000000 0.00000000 0.00000000 0.250 0.00000000 0.50000000 0.00000000 0.250 0.50000000 0.50000000 0.00000000 0.250 position of ions in fractional coordinates (direct lattice) 0.12270821 0.13100301 0.38622428 0.36837736 0.12490156 0.30736002 0.30417556 0.08928246 0.60933693 0.09508742 0.39844648 0.14988477 0.08808326 0.38290058 0.46277567 0.34612668 0.37178848 0.22883796 0.34097525 0.34982931 0.53704287 0.12351352 0.63212747 0.38218241 0.37427020 0.62519746 0.30687053 0.31925882 0.59686814 0.61458919 0.10817408 0.89696116 0.14679178 0.08294537 0.87693269 0.46377241 0.35427811 0.87269221 0.22870330 0.34025428 0.84085781 0.53874200 0.61945350 0.17413842 0.38693821 0.86412434 0.09985134 0.30840965 0.81273657 0.12171634 0.61654128 0.59132400 0.36994879 0.14874683 0.59467706 0.42562821 0.46119403 0.84155971 0.34849677 0.22969566 0.83268827 0.35361096 0.53614973 0.62683220 0.67976425 0.38535421 0.87052179 0.60556812 0.30528371 0.81635394 0.65725185 0.65256225 0.59863059 0.87047440 0.14780922 0.58469725 0.92582042 0.46343450 0.85165730 0.85124839 0.22664405 0.83559477 0.85625772 0.54509760 0.96447645 0.38840967 0.65063007 0.54504940 0.21566610 0.65266074 0.62088930 0.48455600 0.71689225 0.06613004 0.01815982 0.10356191 0.07604461 0.03167854 0.43869821 0.29601623 0.24369978 0.26862425 0.30660950 0.18825154 0.55281907 0.14895993 0.27161906 0.10781110 0.15072967 0.27951267 0.41519925 0.41271625 0.49251919 0.26810167 0.35426733 0.44078017 0.59540735 0.45972800 0.31186590 0.18430158 0.44298722 0.37787651 0.48087087 0.21726126 0.43844983 0.19461658 0.19234097 0.40597368 0.51445247 0.26188580 0.07320027 0.35651000 0.15105674 0.07488256 0.63692850 0.00855935 0.14764123 0.33634206 0.89609167 0.23101321 0.65761654 0.04533442 0.52327840 0.10992512 0.06544583 0.53003435 0.43148271 0.30286911 0.74509897 0.26844779 0.37479095 0.68796398 0.56051824 0.16034810 0.76556037 0.10686964 0.13859109 0.78123266 0.41234078 0.41630064 0.99519050 0.26851535 0.37235499 0.94313503 0.59204600 0.47114572 0.81234578 0.18580918 0.43438693 0.87318421 0.48385358 0.22806692 0.93792554 0.19238724 0.18152185 0.86744171 0.51979082 0.27162963 0.58031301 0.35863748 0.02327598 0.64525080 0.32720140 0.93297496 0.54496438 0.67708177 0.55251919 0.99075850 0.10473060 0.57009651 0.08320572 0.44171714 0.81198456 0.19786167 0.25670614 0.78149301 0.20026981 0.55580890 0.64504616 0.23977143 0.10849372 0.65336336 0.32763850 0.41042840 0.87363138 0.44783565 0.28377542 0.91542709 0.42990015 0.58631963 0.96967049 0.33226928 0.18611220 0.94100991 0.32944271 0.48734257 0.71081945 0.40825895 0.19476630 0.70053860 0.43689634 0.51471637 0.75335638 0.10045113 0.36004603 0.66809432 0.09594649 0.65134476 0.50281236 0.18890641 0.33813977 0.39485080 0.14825616 0.66319077 0.54875160 0.49195155 0.10593789 0.58242042 0.58197616 0.43828704 0.82070927 0.69864031 0.25164719 0.82566897 0.71906026 0.58662102 0.64916205 0.73881911 0.10772987 0.64299508 0.83367409 0.41114958 0.88411976 0.94756339 0.28179185 0.88558773 0.97836338 0.59339148 0.97965824 0.83757141 0.18308482 0.93120590 0.83155084 0.48622635 0.72132635 0.91248824 0.19185198 0.68809120 0.90846995 0.51945467 0.77077209 0.62497623 0.35999568 0.67477522 0.57005961 0.66154007 0.51473769 0.68439684 0.33443513 0.40055989 0.61444456 0.67589519 0.56842977 0.33351368 0.69966506 0.54434296 0.27579982 0.58710098 0.83093746 0.78170788 0.69916030 0.12088524 0.36507963 0.67213226 0.16144693 0.64989355 0.62261788 0.74154472 0.44600449 0.75768568 0.50392206 0.59229228 0.77323358 0.09770831 0.11501647 0.10767039 0.19428135 0.30077195 0.07294980 0.09049651 0.61505563 0.10996535 0.20459530 0.79108210 0.07126845 0.58691304 0.08688725 0.10844770 0.68365650 0.26702026 0.07199067 0.58718335 0.58658955 0.10871971 0.68914521 0.76475432 0.07131398 0.61391523 0.23233395 0.56275354 0.08140380 0.01779656 0.61850090 0.76969900 0.85991010 0.69532969 0.14615425 0.26769971 0.67300598 0.10905299 0.61645285 0.65531019 0.81721113 0.50030599 0.76654504 0.54209837 0.56535377 0.80879112 0.36712273 0.69463436 0.71116778 position of ions in cartesian coordinates (Angst): 1.19570806 1.27653525 9.04833884 3.58958688 1.21708077 7.20073219 2.96398399 0.86999686 14.27535061 0.92656225 3.88259000 3.51145243 0.85831147 3.73110578 10.84176031 3.37276913 3.62282592 5.36114250 3.32257195 3.40884874 12.58166850 1.20355526 6.15965235 8.95364720 3.64700860 6.09212411 7.18926458 3.11096010 5.81607415 14.39839887 1.05408285 8.74027657 3.43899085 0.80824623 8.54511275 10.86511161 3.45219927 8.50379216 5.35798773 3.31554659 8.19358758 12.62147518 6.03615313 1.69686049 9.06506456 8.42030409 0.97298341 7.22532259 7.91956521 1.18604297 14.44413181 5.76205028 3.60489939 3.48479313 5.79472357 4.14745748 10.80470615 8.20042711 3.39586405 5.38123642 8.11398096 3.44569835 12.56074431 6.10805354 6.62384038 9.02795512 8.48264289 5.90084954 7.15208907 7.95481402 6.40447235 15.28801957 5.83324803 8.48218111 3.46282711 5.69747711 9.02149044 10.85719517 8.29882126 8.29483671 5.30974428 8.14230283 8.34364923 12.77037214 9.39816716 3.78478812 15.24275308 5.31113577 2.10151949 15.29032697 6.05014402 4.72166872 16.79512223 0.64439227 0.17695510 2.42621529 0.74100301 0.30868583 10.27768128 2.88447687 2.37468864 6.29324297 2.98770108 1.83438325 12.95126827 1.45151323 2.64674304 2.52576395 1.46875814 2.72366090 9.72715517 4.02163921 4.79926459 6.28100013 3.45209423 4.29510303 13.94901287 4.47973674 3.03892113 4.31775844 4.31660923 3.68214963 11.26568886 2.11706324 4.27239545 4.55941496 1.87423196 3.95593745 12.05242784 2.55189904 0.71328685 8.35220220 1.47194521 0.72967963 14.92175708 0.08340505 1.43866339 7.87971415 8.73180398 2.25106664 15.40642986 0.44175310 5.09899218 2.57529054 0.63772511 5.16482432 10.10863886 2.95125353 7.26048280 6.28910892 3.65208295 6.70374117 13.13164196 1.56248320 7.45986522 2.50370773 1.35047593 7.61258103 9.66018784 4.05656665 9.69745469 6.29069169 3.62834618 9.19020954 13.87026423 4.59099466 7.91575723 4.35307801 4.23280525 8.50858636 11.33556684 2.22235705 9.13944660 4.50718669 1.76880699 8.45262960 12.17749300 2.64684604 5.65475567 8.40204412 0.22680860 6.28753028 7.66556969 9.09120656 5.31030731 15.86245504 5.38392379 9.65426787 2.45359498 5.55520282 0.81078316 10.34840781 7.91223739 1.92802743 6.01402930 7.61511797 1.95149311 13.02131305 6.28553620 2.33640954 2.54175615 6.36658166 3.19261439 9.61538522 8.51294373 4.36385388 6.64819973 8.92021450 4.18908463 13.73610867 9.44877955 3.23773819 4.36017707 9.16950169 3.21019519 11.41730578 6.92645218 3.97820585 4.56292255 6.82627229 4.25725774 12.05861041 7.34094564 0.97882796 8.43504318 6.51012484 0.93493330 15.25949661 4.89956454 1.84076451 7.92183033 3.84755255 1.44465547 15.53702114 5.34721119 4.79373333 2.48187899 5.67529095 5.67096194 10.26804852 7.99725375 6.80777475 5.89550984 8.04558266 7.00675327 13.74316954 6.32564275 7.19928983 2.52386092 6.26554982 8.12358711 9.63228079 8.61514586 9.23336089 6.60172929 8.62945023 9.53348585 13.90178571 9.54610338 8.16156384 4.28925258 9.07396828 8.10289748 11.39115534 7.02883478 8.89157741 4.49464679 6.70498084 8.85242190 12.16961778 7.51064989 6.08996838 8.43386359 6.57522567 5.55484326 15.49834907 5.01576877 6.66898182 7.83503921 3.90318375 5.98734441 15.83465622 5.53896158 3.24986402 16.39152913 5.30425199 2.68748170 13.75441389 8.09692051 7.61721173 16.37970378 1.17794446 3.55745274 15.74649950 1.57319055 6.33277072 14.58649245 7.22584905 4.34601047 17.75081765 4.91037781 5.77148551 18.11506888 0.95210104 1.12075729 2.52246744 1.89313964 2.93081813 1.70904457 0.88182695 5.99329888 2.57623303 1.99364207 7.70855713 1.66965444 5.71906847 0.84665717 2.54067801 6.66176771 2.60193086 1.68657438 5.72170246 5.71591628 2.54705058 6.71525145 7.45201082 1.67072110 5.98218645 2.26393636 13.18400985 0.79322468 0.17341538 14.49004116 7.50019336 8.37923919 16.28996147 1.42417378 2.60855164 15.76696874 1.06264723 6.00691384 15.35239743 7.96316676 4.87514166 17.95837190 5.28237999 5.50898805 18.94809955 3.57736136 6.76873949 16.66101118 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 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 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 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 426141. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12075. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1347 Maximum index for augmentation-charges 1355 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4233042E+04 (-0.2385885E+05) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46132.87067709 -Hartree energ DENC = -76244.80292838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.45618149 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02052760 eigenvalues EBANDS = -1927.56228591 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4233.04208828 eV energy without entropy = 4233.02156069 energy(sigma->0) = 4233.03524575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3342 total energy-change (2. order) :-0.4656921E+04 (-0.4557046E+04) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46132.87067709 -Hartree energ DENC = -76244.80292838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.45618149 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01356790 eigenvalues EBANDS = -6584.47601653 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -423.87860203 eV energy without entropy = -423.89216993 energy(sigma->0) = -423.88312466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5170692E+03 (-0.5147403E+03) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46132.87067709 -Hartree energ DENC = -76244.80292838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.45618149 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01162464 eigenvalues EBANDS = -7101.54328262 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -940.94781137 eV energy without entropy = -940.95943601 energy(sigma->0) = -940.95168625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1246214E+02 (-0.1241529E+02) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46132.87067709 -Hartree energ DENC = -76244.80292838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.45618149 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01159605 eigenvalues EBANDS = -7114.00539302 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -953.40995037 eV energy without entropy = -953.42154642 energy(sigma->0) = -953.41381572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4113959E+00 (-0.4108570E+00) number of electron 560.0000427 magnetization augmentation part 51.8724605 magnetization Broyden mixing: rms(total) = 0.81301E+01 rms(broyden)= 0.81245E+01 rms(prec ) = 0.84429E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46132.87067709 -Hartree energ DENC = -76244.80292838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.45618149 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01159603 eigenvalues EBANDS = -7114.41678894 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -953.82134631 eV energy without entropy = -953.83294234 energy(sigma->0) = -953.82521165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1082892E+03 (-0.4716721E+02) number of electron 560.0000358 magnetization augmentation part 42.1894207 magnetization Broyden mixing: rms(total) = 0.37737E+01 rms(broyden)= 0.37713E+01 rms(prec ) = 0.38066E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1318 1.1318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46132.87067709 -Hartree energ DENC = -77559.27964456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.34732369 PAW double counting = 45893.56369571 -45496.92005807 entropy T*S EENTRO = 0.01159607 eigenvalues EBANDS = -5751.84293057 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.53216966 eV energy without entropy = -845.54376573 energy(sigma->0) = -845.53603501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) : 0.5089383E+00 (-0.1443779E+01) number of electron 560.0000355 magnetization augmentation part 41.5345321 magnetization Broyden mixing: rms(total) = 0.14626E+01 rms(broyden)= 0.14624E+01 rms(prec ) = 0.14910E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2740 1.2740 1.2740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46132.87067709 -Hartree energ DENC = -77771.23297356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.22800082 PAW double counting = 65502.03436599 -65105.01276392 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -5550.63930462 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.02323131 eV energy without entropy = -845.03482720 energy(sigma->0) = -845.02709660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3576467E+00 (-0.9403578E-01) number of electron 560.0000357 magnetization augmentation part 41.7309640 magnetization Broyden mixing: rms(total) = 0.60095E+00 rms(broyden)= 0.60093E+00 rms(prec ) = 0.61881E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5613 1.0857 1.0857 2.5126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46132.87067709 -Hartree energ DENC = -77875.77716830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.23419468 PAW double counting = 75501.67985268 -75104.73496054 entropy T*S EENTRO = 0.01159590 eigenvalues EBANDS = -5449.66694708 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.66558458 eV energy without entropy = -844.67718048 energy(sigma->0) = -844.66944988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.6673381E-01 (-0.4338900E-01) number of electron 560.0000357 magnetization augmentation part 41.6632449 magnetization Broyden mixing: rms(total) = 0.89923E-01 rms(broyden)= 0.89875E-01 rms(prec ) = 0.10223E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4776 2.5127 1.3399 1.0289 1.0289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46132.87067709 -Hartree energ DENC = -78008.90310358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.10870662 PAW double counting = 83440.10698682 -83043.69874477 entropy T*S EENTRO = 0.01159588 eigenvalues EBANDS = -5321.81213981 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.59885077 eV energy without entropy = -844.61044665 energy(sigma->0) = -844.60271606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.3965872E-02 (-0.6361389E-02) number of electron 560.0000357 magnetization augmentation part 41.6259800 magnetization Broyden mixing: rms(total) = 0.58175E-01 rms(broyden)= 0.58147E-01 rms(prec ) = 0.69133E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4041 2.5513 1.6850 1.0241 1.0241 0.7361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46132.87067709 -Hartree energ DENC = -78033.52257219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.59341335 PAW double counting = 82951.62541121 -82555.18116186 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -5297.70941938 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.59488490 eV energy without entropy = -844.60648079 energy(sigma->0) = -844.59875020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) : 0.6491803E-02 (-0.8968616E-03) number of electron 560.0000357 magnetization augmentation part 41.6343810 magnetization Broyden mixing: rms(total) = 0.30523E-01 rms(broyden)= 0.30518E-01 rms(prec ) = 0.42419E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4612 2.5253 2.2261 1.0183 1.0183 0.9895 0.9895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46132.87067709 -Hartree energ DENC = -78050.50533145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.77516729 PAW double counting = 82712.48559284 -82315.94942309 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -5280.99384267 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.58839310 eV energy without entropy = -844.59998899 energy(sigma->0) = -844.59225839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.5081961E-02 (-0.5384630E-03) number of electron 560.0000357 magnetization augmentation part 41.6340372 magnetization Broyden mixing: rms(total) = 0.12318E-01 rms(broyden)= 0.12309E-01 rms(prec ) = 0.24381E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5273 3.0320 2.5132 1.1648 1.1648 0.9175 0.9494 0.9494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46132.87067709 -Hartree energ DENC = -78069.91032311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.92051554 PAW double counting = 82433.13663103 -82036.53727601 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -5261.79230255 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.58331114 eV energy without entropy = -844.59490703 energy(sigma->0) = -844.58717643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) : 0.3638991E-03 (-0.5062515E-03) number of electron 560.0000357 magnetization augmentation part 41.6389931 magnetization Broyden mixing: rms(total) = 0.13821E-01 rms(broyden)= 0.13814E-01 rms(prec ) = 0.18936E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5225 3.0463 2.5474 1.4736 1.1079 1.1079 1.0080 0.9445 0.9445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46132.87067709 -Hartree energ DENC = -78090.16961874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.02670964 PAW double counting = 82312.33981697 -81915.68397723 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -5241.69532185 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.58294724 eV energy without entropy = -844.59454313 energy(sigma->0) = -844.58681253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.4030040E-02 (-0.3626856E-03) number of electron 560.0000357 magnetization augmentation part 41.6370752 magnetization Broyden mixing: rms(total) = 0.81919E-02 rms(broyden)= 0.81801E-02 rms(prec ) = 0.11706E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4954 3.2309 2.5589 1.7814 1.0784 1.0784 1.0443 0.9378 0.9378 0.8106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46132.87067709 -Hartree energ DENC = -78101.11986236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.05652845 PAW double counting = 82397.92496489 -82001.28251904 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -5230.76553320 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.58697728 eV energy without entropy = -844.59857317 energy(sigma->0) = -844.59084257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.3126028E-02 (-0.5786797E-04) number of electron 560.0000357 magnetization augmentation part 41.6356181 magnetization Broyden mixing: rms(total) = 0.46013E-02 rms(broyden)= 0.45989E-02 rms(prec ) = 0.71168E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7305 4.9674 2.7718 2.4647 1.0966 1.0966 1.0812 1.0812 0.8819 0.9316 0.9316 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46132.87067709 -Hartree energ DENC = -78108.36327394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.08358272 PAW double counting = 82432.29261838 -82035.65236858 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -5223.55010586 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.59010330 eV energy without entropy = -844.60169920 energy(sigma->0) = -844.59396860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.3663485E-02 (-0.7293242E-04) number of electron 560.0000357 magnetization augmentation part 41.6347973 magnetization Broyden mixing: rms(total) = 0.33037E-02 rms(broyden)= 0.33004E-02 rms(prec ) = 0.40840E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7689 5.8523 2.8145 2.4923 1.0947 1.0947 1.2391 1.0005 1.0005 1.1131 0.8486 0.9073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46132.87067709 -Hartree energ DENC = -78116.43290101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.10120676 PAW double counting = 82473.60276457 -82076.96536393 entropy T*S EENTRO = 0.01159590 eigenvalues EBANDS = -5215.49891716 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.59376679 eV energy without entropy = -844.60536268 energy(sigma->0) = -844.59763209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1351571E-02 (-0.2393896E-04) number of electron 560.0000357 magnetization augmentation part 41.6345272 magnetization Broyden mixing: rms(total) = 0.26085E-02 rms(broyden)= 0.26070E-02 rms(prec ) = 0.30739E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7121 6.1002 2.8307 2.4742 1.6274 1.1122 1.1122 1.0061 1.0061 0.9934 0.9934 0.8205 0.4689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46132.87067709 -Hartree energ DENC = -78117.80420184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.10025382 PAW double counting = 82465.12442830 -82068.48741539 entropy T*S EENTRO = 0.01159590 eigenvalues EBANDS = -5214.12762723 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.59511836 eV energy without entropy = -844.60671426 energy(sigma->0) = -844.59898366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2742 total energy-change (2. order) :-0.8035138E-03 (-0.4216193E-05) number of electron 560.0000357 magnetization augmentation part 41.6347548 magnetization Broyden mixing: rms(total) = 0.15642E-02 rms(broyden)= 0.15638E-02 rms(prec ) = 0.19197E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8060 6.7693 2.9526 2.5578 2.2552 0.9732 0.9732 1.1011 1.1011 1.0191 1.0191 1.0128 0.8716 0.8716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46132.87067709 -Hartree energ DENC = -78118.22182811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.09562390 PAW double counting = 82452.72368724 -82056.08553174 entropy T*S EENTRO = 0.01159590 eigenvalues EBANDS = -5213.70731714 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.59592187 eV energy without entropy = -844.60751777 energy(sigma->0) = -844.59978717 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2544 total energy-change (2. order) :-0.6750070E-03 (-0.3304190E-05) number of electron 560.0000357 magnetization augmentation part 41.6350909 magnetization Broyden mixing: rms(total) = 0.68590E-03 rms(broyden)= 0.68524E-03 rms(prec ) = 0.87702E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8811 7.6417 3.6468 2.6603 2.4507 1.3555 1.0640 1.0640 0.9862 0.9862 0.9678 0.9399 0.9399 0.8165 0.8165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46132.87067709 -Hartree energ DENC = -78118.62420503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.09141159 PAW double counting = 82448.39332107 -82051.75417595 entropy T*S EENTRO = 0.01159590 eigenvalues EBANDS = -5213.30239253 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.59659688 eV energy without entropy = -844.60819278 energy(sigma->0) = -844.60046218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2202 total energy-change (2. order) :-0.2052526E-03 (-0.2101192E-05) number of electron 560.0000357 magnetization augmentation part 41.6352293 magnetization Broyden mixing: rms(total) = 0.51108E-03 rms(broyden)= 0.51053E-03 rms(prec ) = 0.58885E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8634 7.8477 3.8069 2.7059 2.4480 1.4110 1.1650 1.1650 0.9856 0.9856 1.0174 1.0174 0.9154 0.9154 0.7821 0.7821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46132.87067709 -Hartree energ DENC = -78118.77807732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.09066421 PAW double counting = 82447.67624991 -82051.03692641 entropy T*S EENTRO = 0.01159590 eigenvalues EBANDS = -5213.14815650 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.59680213 eV energy without entropy = -844.60839803 energy(sigma->0) = -844.60066743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.4626233E-04 (-0.9271472E-06) number of electron 560.0000357 magnetization augmentation part 41.6350753 magnetization Broyden mixing: rms(total) = 0.53031E-03 rms(broyden)= 0.53016E-03 rms(prec ) = 0.57184E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8584 7.8586 3.9198 2.8136 2.4438 1.7949 1.0295 1.0295 1.1898 1.1898 0.9537 0.9537 1.0383 1.0263 0.8484 0.8484 0.7971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46132.87067709 -Hartree energ DENC = -78118.78341729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.09272371 PAW double counting = 82448.82996162 -82052.19059883 entropy T*S EENTRO = 0.01159590 eigenvalues EBANDS = -5213.14496158 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.59684840 eV energy without entropy = -844.60844429 energy(sigma->0) = -844.60071369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.2509006E-04 (-0.2604732E-06) number of electron 560.0000357 magnetization augmentation part 41.6351088 magnetization Broyden mixing: rms(total) = 0.33439E-03 rms(broyden)= 0.33436E-03 rms(prec ) = 0.36231E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9017 8.1082 4.5184 2.8903 2.4455 2.2825 1.0972 1.0972 1.0482 1.0482 1.1641 1.0973 1.0128 1.0128 0.9410 0.9410 0.8118 0.8118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46132.87067709 -Hartree energ DENC = -78118.75690612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.09270087 PAW double counting = 82449.50185057 -82052.86192025 entropy T*S EENTRO = 0.01159590 eigenvalues EBANDS = -5213.17204254 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.59687349 eV energy without entropy = -844.60846938 energy(sigma->0) = -844.60073878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1145357E-04 (-0.1990726E-06) number of electron 560.0000357 magnetization augmentation part 41.6350677 magnetization Broyden mixing: rms(total) = 0.15147E-03 rms(broyden)= 0.15133E-03 rms(prec ) = 0.16786E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8709 7.9848 4.7197 2.9271 2.5213 2.3053 1.5369 1.0731 1.0731 1.0959 1.0959 1.0537 1.0537 0.9740 0.9740 0.9353 0.7885 0.7820 0.7820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46132.87067709 -Hartree energ DENC = -78118.75886374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.09348982 PAW double counting = 82450.26411007 -82053.62419490 entropy T*S EENTRO = 0.01159590 eigenvalues EBANDS = -5213.17087016 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.59688494 eV energy without entropy = -844.60848084 energy(sigma->0) = -844.60075024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1985645E-05 (-0.6650034E-07) number of electron 560.0000357 magnetization augmentation part 41.6350677 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46132.87067709 -Hartree energ DENC = -78118.76446311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.09377275 PAW double counting = 82450.04878434 -82053.40901371 entropy T*S EENTRO = 0.01159590 eigenvalues EBANDS = -5213.16541117 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.59688692 eV energy without entropy = -844.60848282 energy(sigma->0) = -844.60075222 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -90.2087 2 -90.2497 3 -90.0926 4 -90.0008 5 -89.9701 6 -90.2214 7 -90.2309 8 -90.1167 9 -90.2006 10 -89.5524 11 -89.9771 12 -90.2803 13 -90.2097 14 -90.0229 15 -90.3473 16 -90.2290 17 -90.9823 18 -90.0145 19 -90.2533 20 -90.1916 21 -90.2771 22 -90.1467 23 -90.1323 24 -90.5538 25 -89.9955 26 -90.4172 27 -90.1880 28 -91.0860 29 -90.6589 30 -90.4285 31 -90.4197 32 -75.5114 33 -76.1755 34 -76.1265 35 -75.9042 36 -76.5264 37 -76.0110 38 -76.1229 39 -75.6186 40 -76.0853 41 -76.1342 42 -76.0926 43 -75.6505 44 -76.1181 45 -76.1928 46 -76.1239 47 -76.5338 48 -75.5389 49 -75.9194 50 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1.05408 8.74028 3.43899 0.003556 0.005528 0.049027 0.80825 8.54511 10.86511 0.285279 -0.108019 0.013582 3.45220 8.50379 5.35799 -0.013558 -0.030486 -0.006549 3.31555 8.19359 12.62148 0.001535 -0.013601 0.110154 6.03615 1.69686 9.06506 0.027652 -0.051527 -0.115652 8.42030 0.97298 7.22532 0.069095 -0.019040 -0.015441 7.91957 1.18604 14.44413 -0.012088 -0.001571 0.013821 5.76205 3.60490 3.48479 0.045615 -0.011866 0.081846 5.79472 4.14746 10.80471 -0.260660 0.826680 -0.180744 8.20043 3.39586 5.38124 0.028764 0.035364 -0.002842 8.11398 3.44570 12.56074 0.003646 0.005904 0.016002 6.10805 6.62384 9.02796 -0.067664 -0.062934 0.190868 8.48264 5.90085 7.15209 0.044152 0.030267 0.095910 7.95481 6.40447 15.28802 0.178603 0.162250 -0.027749 5.83325 8.48218 3.46283 0.040327 0.001730 0.085774 5.69748 9.02149 10.85720 0.318269 -0.657963 0.664194 8.29882 8.29484 5.30974 0.006554 0.007815 -0.016285 8.14230 8.34365 12.77037 0.012887 0.014354 0.019320 9.39817 3.78479 15.24275 0.112886 0.036527 -0.117305 5.31114 2.10152 15.29033 -0.143994 -0.179084 -0.126596 6.05014 4.72167 16.79512 -3.717755 2.764011 1.393845 0.64439 0.17696 2.42622 -0.012756 -0.005507 -0.011698 0.74100 0.30869 10.27768 -0.129758 0.035741 -0.130858 2.88448 2.37469 6.29324 -0.001265 0.029839 -0.004903 2.98770 1.83438 12.95127 0.014018 -0.019021 -0.018877 1.45151 2.64674 2.52576 0.004757 0.029614 -0.019798 1.46876 2.72366 9.72716 -0.022051 -0.153292 -0.122526 4.02164 4.79926 6.28100 0.019352 -0.094279 -0.043394 3.45209 4.29510 13.94901 0.042921 0.095196 0.067522 4.47974 3.03892 4.31776 0.040731 -0.019853 -0.031110 4.31661 3.68215 11.26569 -0.456162 -0.669430 1.307336 2.11706 4.27240 4.55941 -0.052603 0.020459 -0.021614 1.87423 3.95594 12.05243 -0.011226 0.020203 -0.056991 2.55190 0.71329 8.35220 0.044669 -0.002977 -0.055543 1.47195 0.72968 14.92176 -0.018348 0.004543 0.015150 0.08341 1.43866 7.87971 -0.046574 0.022338 -0.070949 8.73180 2.25107 15.40643 -0.035663 0.067660 0.064849 0.44175 5.09899 2.57529 -0.010603 -0.001778 -0.004801 0.63773 5.16482 10.10864 -0.220675 0.135812 -0.407906 2.95125 7.26048 6.28911 -0.016564 0.067442 -0.046337 3.65208 6.70374 13.13164 0.025761 -0.030749 -0.063247 1.56248 7.45987 2.50371 0.002745 -0.013925 -0.014463 1.35048 7.61258 9.66019 -0.030856 0.089621 0.000894 4.05657 9.69745 6.29069 0.020864 -0.048354 -0.018669 3.62835 9.19021 13.87026 0.002291 0.013792 -0.025344 4.59099 7.91576 4.35308 0.035783 0.002544 -0.012803 4.23281 8.50859 11.33557 0.427736 0.258784 -0.503029 2.22236 9.13945 4.50719 -0.039266 0.021940 -0.015559 1.76881 8.45263 12.17749 -0.047279 0.014371 -0.051566 2.64685 5.65476 8.40204 0.063300 0.023155 -0.098908 0.22681 6.28753 7.66557 -0.026314 0.055699 -0.099331 9.09121 5.31031 15.86246 0.017792 -0.091395 0.147811 5.38392 9.65427 2.45359 0.011282 -0.012894 -0.020811 5.55520 0.81078 10.34841 0.097581 -0.031045 0.189533 7.91224 1.92803 6.01403 -0.026647 0.042440 -0.000039 7.61512 1.95149 13.02131 0.021034 -0.007818 -0.007382 6.28554 2.33641 2.54176 -0.010159 0.012544 -0.019453 6.36658 3.19261 9.61539 0.073347 -0.072626 0.140143 8.51294 4.36385 6.64820 -0.006070 -0.108827 -0.074606 8.92021 4.18908 13.73611 -0.035962 -0.022198 -0.062323 9.44878 3.23774 4.36018 0.075868 -0.026215 -0.038949 9.16950 3.21020 11.41731 1.127423 -0.295868 -1.799860 6.92645 3.97821 4.56292 -0.068019 0.017741 -0.027074 6.82627 4.25726 12.05861 -0.012110 0.015407 -0.030912 7.34095 0.97883 8.43504 -0.070042 0.023603 0.034721 6.51012 0.93493 15.25950 0.025409 0.007130 0.022211 4.89956 1.84076 7.92183 0.042071 0.008289 0.037019 3.84755 1.44466 15.53702 -0.033772 -0.037884 0.009707 5.34721 4.79373 2.48188 -0.005794 0.006472 -0.042607 5.67529 5.67096 10.26805 -0.167216 0.060972 -0.363237 7.99725 6.80777 5.89551 -0.032780 0.052613 -0.035797 8.04558 7.00675 13.74317 -0.022151 0.007757 -0.076310 6.32564 7.19929 2.52386 0.005310 0.003993 -0.017265 6.26555 8.12359 9.63228 0.002889 0.091819 -0.103691 8.61515 9.23336 6.60173 0.012109 -0.049778 -0.023449 8.62945 9.53349 13.90179 -0.007158 0.016775 -0.006964 9.54610 8.16156 4.28925 0.079557 -0.022214 -0.025328 9.07397 8.10290 11.39116 -0.827635 0.223740 1.782812 7.02883 8.89158 4.49465 -0.080215 0.048948 -0.044370 6.70498 8.85242 12.16962 -0.008610 0.000211 -0.033169 7.51065 6.08997 8.43386 -0.001134 -0.015759 -0.049781 6.57523 5.55484 15.49835 -0.402453 0.241784 -0.410435 5.01577 6.66898 7.83504 -0.022261 0.016247 -0.089440 3.90318 5.98734 15.83466 -1.183069 3.038919 2.921882 5.53896 3.24986 16.39153 -0.592278 -0.237692 -0.187580 5.30425 2.68748 13.75441 0.019817 0.059151 -0.051031 8.09692 7.61721 16.37970 0.019580 0.015271 0.012929 1.17794 3.55745 15.74650 -0.004167 -0.014308 0.008067 1.57319 6.33277 14.58649 -0.154256 0.017796 -0.144507 7.22585 4.34601 17.75082 0.827788 -1.909959 1.560971 4.91038 5.77149 18.11507 1.369364 -1.490976 -3.608300 0.95210 1.12076 2.52247 0.001923 -0.017668 -0.005624 1.89314 2.93082 1.70904 0.007499 -0.015856 0.007948 0.88183 5.99330 2.57623 0.008432 0.004846 -0.000388 1.99364 7.70856 1.66965 0.000050 -0.011619 0.022330 5.71907 0.84666 2.54068 0.003876 -0.014009 -0.020738 6.66177 2.60193 1.68657 0.002526 -0.011650 0.012273 5.72170 5.71592 2.54705 0.013720 0.015176 -0.001176 6.71525 7.45201 1.67072 0.006831 -0.016310 0.017497 5.98219 2.26394 13.18401 0.028481 -0.020390 -0.015230 0.79322 0.17342 14.49004 0.015673 -0.001683 0.003778 7.50019 8.37924 16.28996 -0.008813 -0.006763 0.023681 1.42417 2.60855 15.76697 0.018673 -0.007606 -0.000181 1.06265 6.00691 15.35240 0.009273 0.017369 0.017374 7.96317 4.87514 17.95837 1.590159 1.315389 0.467197 5.28238 5.50899 18.94810 0.604236 -0.369071 1.228830 3.57736 6.76874 16.66101 1.471539 -3.618291 -3.648855 ----------------------------------------------------------------------------------- total drift: 0.026263 -0.003128 0.047950 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -844.5968869245 eV energy without entropy= -844.6084828221 energy(sigma->0) = -844.60075222 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.517 2.115 2 0.619 0.978 0.513 2.110 3 0.630 0.984 0.502 2.116 4 0.627 0.982 0.503 2.113 5 0.623 0.996 0.530 2.149 6 0.619 0.975 0.509 2.103 7 0.607 0.930 0.474 2.012 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.630 0.981 0.495 2.106 11 0.627 0.983 0.505 2.115 12 0.620 0.983 0.518 2.121 13 0.619 0.975 0.508 2.102 14 0.627 0.999 0.527 2.153 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.951 0.475 2.047 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.131 20 0.617 0.981 0.519 2.118 21 0.637 1.034 0.559 2.230 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.618 0.941 0.466 2.025 25 0.629 0.983 0.500 2.112 26 0.615 0.965 0.502 2.082 27 0.617 0.981 0.518 2.116 28 0.599 0.892 0.433 1.925 29 0.622 0.951 0.468 2.041 30 0.627 0.980 0.499 2.106 31 0.621 0.927 0.454 2.002 32 1.238 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.235 2.980 0.006 4.221 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.233 2.996 0.005 4.233 39 1.237 2.996 0.006 4.238 40 1.235 2.990 0.006 4.230 41 1.234 2.977 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.237 3.007 0.006 4.250 44 1.235 2.991 0.006 4.232 45 1.239 2.971 0.010 4.220 46 1.230 3.005 0.005 4.240 47 1.236 2.959 0.006 4.201 48 1.239 2.972 0.009 4.220 49 1.232 3.000 0.005 4.237 50 1.235 2.988 0.006 4.228 51 1.239 2.990 0.006 4.235 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.987 0.007 4.234 56 1.235 2.991 0.006 4.231 57 1.232 3.006 0.005 4.243 58 1.234 2.992 0.005 4.231 59 1.234 2.995 0.005 4.234 60 1.236 2.989 0.006 4.230 61 1.233 3.001 0.005 4.239 62 1.242 2.953 0.006 4.201 63 1.239 2.971 0.009 4.220 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.237 66 1.243 2.989 0.007 4.239 67 1.238 2.973 0.010 4.221 68 1.236 2.989 0.006 4.231 69 1.233 3.001 0.005 4.239 70 1.242 2.998 0.007 4.247 71 1.230 3.006 0.005 4.240 72 1.233 3.023 0.006 4.261 73 1.232 2.996 0.005 4.233 74 1.238 2.999 0.006 4.243 75 1.232 3.004 0.005 4.241 76 1.241 2.953 0.007 4.200 77 1.231 3.005 0.005 4.241 78 1.243 2.972 0.007 4.222 79 1.239 2.973 0.009 4.221 80 1.234 3.001 0.006 4.240 81 1.235 2.994 0.006 4.235 82 1.228 2.968 0.004 4.200 83 1.238 2.972 0.010 4.220 84 1.233 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.950 0.005 4.189 87 1.229 3.009 0.004 4.242 88 1.237 2.959 0.006 4.202 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.214 91 1.231 3.007 0.005 4.244 92 1.239 2.980 0.007 4.227 93 1.231 3.007 0.005 4.242 94 1.247 2.873 0.006 4.126 95 1.230 3.010 0.005 4.246 96 1.247 2.981 0.011 4.238 97 1.243 2.956 0.011 4.210 98 1.247 2.955 0.011 4.213 99 1.243 2.965 0.010 4.218 100 1.241 3.028 0.012 4.280 101 1.262 2.844 0.010 4.116 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.148 0.006 0.000 0.155 111 0.148 0.006 0.000 0.154 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.156 115 0.164 0.007 0.001 0.172 116 0.166 0.006 0.000 0.173 117 0.105 0.002 0.000 0.107 -------------------------------------------------- tot 108.14 239.20 16.10 363.44 total amount of memory used by VASP MPI-rank0 426141. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12075. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1073.515 User time (sec): 880.767 System time (sec): 192.748 Elapsed time (sec): 1074.015 Maximum memory used (kb): 941256. Average memory used (kb): N/A Minor page faults: 308873 Major page faults: 0 Voluntary context switches: 23063