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 2025.07.01 08:58:36 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 0.090 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 0.342 0.351 0.538- 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 0.317 0.597 0.614- 39 1.62 51 1.63 99 1.63 94 1.64 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 88 1.63 59 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 0.812 0.123 0.617- 66 1.64 47 1.65 76 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 0.813 0.657 0.653- 92 1.64 97 1.65 82 1.67 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 1.67 27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.835 0.856 0.545- 90 1.64 82 1.66 88 1.69 86 1.72 29 0.964 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.67 30 0.542 0.222 0.653- 95 1.61 78 1.63 96 1.66 76 1.68 31 0.607 0.496 0.721- 95 1.64 101 1.65 92 1.66 100 1.68 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 0.305 0.190 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 0.355 0.442 0.596- 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 0.193 0.407 0.514- 5 1.60 7 1.64 44 0.262 0.073 0.357- 1 1.63 2 1.63 45 0.151 0.074 0.637- 111 0.98 3 1.63 46 0.009 0.148 0.336- 16 1.62 1 1.62 47 0.896 0.232 0.658- 17 1.65 29 1.67 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 0.689 0.561- 14 1.61 10 1.63 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 0.373 0.945 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 0.866 0.520- 14 1.63 12 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 0.925 0.541 0.678- 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 0.782 0.201 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 0.917 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 0.667 0.104 0.653- 17 1.65 30 1.68 77 0.503 0.189 0.338- 15 1.62 2 1.62 78 0.394 0.149 0.663- 30 1.63 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 0.825 0.718 0.587- 28 1.66 24 1.67 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 0.883 0.979 0.594- 17 1.66 28 1.72 87 0.980 0.838 0.183- 27 1.62 11 1.62 88 0.931 0.832 0.486- 12 1.63 28 1.69 89 0.721 0.912 0.192- 27 1.62 25 1.63 90 0.688 0.908 0.520- 28 1.64 26 1.67 91 0.771 0.625 0.360- 22 1.61 23 1.62 92 0.665 0.581 0.664- 24 1.64 31 1.66 93 0.515 0.684 0.334- 22 1.62 9 1.62 94 0.402 0.616 0.674- 117 0.95 10 1.64 95 0.552 0.346 0.698- 30 1.61 31 1.64 96 0.542 0.276 0.586- 110 0.99 30 1.66 97 0.832 0.782 0.700- 112 0.97 24 1.65 98 0.121 0.366 0.672- 113 0.98 29 1.62 99 0.159 0.649 0.623- 114 0.98 10 1.63 100 0.736 0.451 0.764- 115 0.97 31 1.68 101 0.505 0.580 0.765- 116 0.96 31 1.65 102 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 0.613 0.230 0.562- 96 0.99 111 0.082 0.017 0.619- 45 0.98 112 0.769 0.860 0.695- 97 0.97 113 0.147 0.269 0.673- 98 0.98 114 0.109 0.617 0.657- 99 0.98 115 0.810 0.518 0.768- 100 0.97 116 0.536 0.573 0.804- 101 0.96 117 0.370 0.668 0.706- 94 0.95 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 0.303828810 0.089841990 0.609452130 0.095087420 0.398446480 0.149884770 0.088083260 0.382900580 0.462775670 0.346126680 0.371788480 0.228837960 0.341757610 0.351185620 0.537567350 0.123513520 0.632127470 0.382182410 0.374270200 0.625197460 0.306870530 0.317041990 0.597443680 0.614439600 0.108174080 0.896961160 0.146791780 0.082945370 0.876932690 0.463772410 0.354278110 0.872692210 0.228703300 0.340269290 0.841239620 0.538905950 0.619453500 0.174138420 0.386938210 0.864124340 0.099851340 0.308409650 0.811749790 0.123073800 0.617133900 0.591324000 0.369948790 0.148746830 0.594677060 0.425628210 0.461194030 0.841559710 0.348496770 0.229695660 0.832651660 0.353761770 0.536181080 0.626832200 0.679764250 0.385354210 0.870521790 0.605568120 0.305283710 0.812584100 0.657209480 0.653198420 0.598630590 0.870474400 0.147809220 0.584697250 0.925820420 0.463434500 0.851657300 0.851248390 0.226644050 0.835368760 0.855882470 0.545314630 0.963853880 0.388187120 0.650681100 0.541564840 0.222123960 0.652681150 0.606879420 0.495918940 0.720734130 0.066130040 0.018159820 0.103561910 0.076044610 0.031678540 0.438698210 0.296016230 0.243699780 0.268624250 0.305197840 0.189833400 0.553264650 0.148959930 0.271619060 0.107811100 0.150729670 0.279512670 0.415199250 0.412716250 0.492519190 0.268101670 0.354865950 0.442371320 0.595684350 0.459728000 0.311865900 0.184301580 0.442987220 0.377876510 0.480870870 0.217261260 0.438449830 0.194616580 0.192756250 0.406531530 0.514395260 0.261885800 0.073200270 0.356510000 0.151182490 0.073936790 0.636988850 0.008559350 0.147641230 0.336342060 0.895837750 0.231823590 0.658136840 0.045334420 0.523278400 0.109925120 0.065445830 0.530034350 0.431482710 0.302869110 0.745098970 0.268447790 0.374961760 0.689182760 0.561379740 0.160348100 0.765560370 0.106869640 0.138591090 0.781232660 0.412340780 0.416300640 0.995190500 0.268515350 0.373043110 0.944649860 0.591609330 0.471145720 0.812345780 0.185809180 0.434386930 0.873184210 0.483853580 0.228066920 0.937925540 0.192387240 0.181577890 0.866483330 0.519826240 0.271629630 0.580313010 0.358637480 0.023275980 0.645250800 0.327201400 0.925216350 0.540951440 0.678255380 0.552519190 0.990758500 0.104730600 0.570096510 0.083205720 0.441717140 0.811984560 0.197861670 0.256706140 0.781596880 0.200635720 0.556127350 0.645046160 0.239771430 0.108493720 0.653363360 0.327638500 0.410428400 0.873631380 0.447835650 0.283775420 0.916507540 0.429888390 0.586119430 0.969670490 0.332269280 0.186112200 0.941009910 0.329442710 0.487342570 0.710819450 0.408258950 0.194766300 0.700681420 0.437197160 0.514723010 0.753356380 0.100451130 0.360046030 0.666928350 0.103504700 0.652641060 0.502812360 0.188906410 0.338139770 0.393728910 0.148630860 0.663288800 0.548751600 0.491951550 0.105937890 0.582420420 0.581976160 0.438287040 0.820709270 0.698640310 0.251647190 0.824836010 0.718350150 0.586774350 0.649162050 0.738819110 0.107729870 0.642995080 0.833674090 0.411149580 0.884119760 0.947563390 0.281791850 0.883402390 0.978719230 0.594079450 0.979658240 0.837571410 0.183084820 0.931205900 0.831550840 0.486226350 0.721326350 0.912488240 0.191851980 0.688066530 0.908080250 0.519543820 0.770772090 0.624976230 0.359995680 0.665400040 0.580515860 0.664190590 0.514737690 0.684396840 0.334435130 0.401717630 0.616371650 0.674192340 0.552493700 0.345655510 0.698352180 0.542478420 0.276299110 0.585693070 0.832055000 0.782441830 0.699735660 0.120661900 0.366151250 0.672368070 0.159177680 0.649116230 0.623399180 0.735815660 0.451372160 0.764328570 0.504947540 0.580169900 0.765050990 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 0.613249940 0.230391670 0.562492230 0.081584040 0.016901570 0.618667080 0.769435960 0.859664510 0.695457910 0.146835090 0.268972040 0.673427240 0.109184040 0.617095690 0.656932870 0.809578660 0.517913370 0.767594510 0.535558250 0.573137320 0.803785070 0.370011150 0.668440310 0.705973850 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 0.30382881 0.08984199 0.60945213 0.09508742 0.39844648 0.14988477 0.08808326 0.38290058 0.46277567 0.34612668 0.37178848 0.22883796 0.34175761 0.35118562 0.53756735 0.12351352 0.63212747 0.38218241 0.37427020 0.62519746 0.30687053 0.31704199 0.59744368 0.61443960 0.10817408 0.89696116 0.14679178 0.08294537 0.87693269 0.46377241 0.35427811 0.87269221 0.22870330 0.34026929 0.84123962 0.53890595 0.61945350 0.17413842 0.38693821 0.86412434 0.09985134 0.30840965 0.81174979 0.12307380 0.61713390 0.59132400 0.36994879 0.14874683 0.59467706 0.42562821 0.46119403 0.84155971 0.34849677 0.22969566 0.83265166 0.35376177 0.53618108 0.62683220 0.67976425 0.38535421 0.87052179 0.60556812 0.30528371 0.81258410 0.65720948 0.65319842 0.59863059 0.87047440 0.14780922 0.58469725 0.92582042 0.46343450 0.85165730 0.85124839 0.22664405 0.83536876 0.85588247 0.54531463 0.96385388 0.38818712 0.65068110 0.54156484 0.22212396 0.65268115 0.60687942 0.49591894 0.72073413 0.06613004 0.01815982 0.10356191 0.07604461 0.03167854 0.43869821 0.29601623 0.24369978 0.26862425 0.30519784 0.18983340 0.55326465 0.14895993 0.27161906 0.10781110 0.15072967 0.27951267 0.41519925 0.41271625 0.49251919 0.26810167 0.35486595 0.44237132 0.59568435 0.45972800 0.31186590 0.18430158 0.44298722 0.37787651 0.48087087 0.21726126 0.43844983 0.19461658 0.19275625 0.40653153 0.51439526 0.26188580 0.07320027 0.35651000 0.15118249 0.07393679 0.63698885 0.00855935 0.14764123 0.33634206 0.89583775 0.23182359 0.65813684 0.04533442 0.52327840 0.10992512 0.06544583 0.53003435 0.43148271 0.30286911 0.74509897 0.26844779 0.37496176 0.68918276 0.56137974 0.16034810 0.76556037 0.10686964 0.13859109 0.78123266 0.41234078 0.41630064 0.99519050 0.26851535 0.37304311 0.94464986 0.59160933 0.47114572 0.81234578 0.18580918 0.43438693 0.87318421 0.48385358 0.22806692 0.93792554 0.19238724 0.18157789 0.86648333 0.51982624 0.27162963 0.58031301 0.35863748 0.02327598 0.64525080 0.32720140 0.92521635 0.54095144 0.67825538 0.55251919 0.99075850 0.10473060 0.57009651 0.08320572 0.44171714 0.81198456 0.19786167 0.25670614 0.78159688 0.20063572 0.55612735 0.64504616 0.23977143 0.10849372 0.65336336 0.32763850 0.41042840 0.87363138 0.44783565 0.28377542 0.91650754 0.42988839 0.58611943 0.96967049 0.33226928 0.18611220 0.94100991 0.32944271 0.48734257 0.71081945 0.40825895 0.19476630 0.70068142 0.43719716 0.51472301 0.75335638 0.10045113 0.36004603 0.66692835 0.10350470 0.65264106 0.50281236 0.18890641 0.33813977 0.39372891 0.14863086 0.66328880 0.54875160 0.49195155 0.10593789 0.58242042 0.58197616 0.43828704 0.82070927 0.69864031 0.25164719 0.82483601 0.71835015 0.58677435 0.64916205 0.73881911 0.10772987 0.64299508 0.83367409 0.41114958 0.88411976 0.94756339 0.28179185 0.88340239 0.97871923 0.59407945 0.97965824 0.83757141 0.18308482 0.93120590 0.83155084 0.48622635 0.72132635 0.91248824 0.19185198 0.68806653 0.90808025 0.51954382 0.77077209 0.62497623 0.35999568 0.66540004 0.58051586 0.66419059 0.51473769 0.68439684 0.33443513 0.40171763 0.61637165 0.67419234 0.55249370 0.34565551 0.69835218 0.54247842 0.27629911 0.58569307 0.83205500 0.78244183 0.69973566 0.12066190 0.36615125 0.67236807 0.15917768 0.64911623 0.62339918 0.73581566 0.45137216 0.76432857 0.50494754 0.58016990 0.76505099 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 0.61324994 0.23039167 0.56249223 0.08158404 0.01690157 0.61866708 0.76943596 0.85966451 0.69545791 0.14683509 0.26897204 0.67342724 0.10918404 0.61709569 0.65693287 0.80957866 0.51791337 0.76759451 0.53555825 0.57313732 0.80378507 0.37001115 0.66844031 0.70597385 position of ions in cartesian coordinates (Angst): 1.19570806 1.27653525 9.04833884 3.58958688 1.21708077 7.20073219 2.96060515 0.87544910 14.27804948 0.92656225 3.88259000 3.51145243 0.85831147 3.73110578 10.84176031 3.37276913 3.62282592 5.36114250 3.33019551 3.42206506 12.59395585 1.20355526 6.15965235 8.95364720 3.64700860 6.09212411 7.18926458 3.08935860 5.82168240 14.39489433 1.05408285 8.74027657 3.43899085 0.80824623 8.54511275 10.86511161 3.45219927 8.50379216 5.35798773 3.31569285 8.19730805 12.62531615 6.03615313 1.69686049 9.06506456 8.42030409 0.97298341 7.22532259 7.90994971 1.19927049 14.45801553 5.76205028 3.60489939 3.48479313 5.79472357 4.14745748 10.80470615 8.20042711 3.39586405 5.38123642 8.11362422 3.44716789 12.56147876 6.10805354 6.62384038 9.02795512 8.48264289 5.90084954 7.15208907 7.91807950 6.40405948 15.30292356 5.83324803 8.48218111 3.46282711 5.69747711 9.02149044 10.85719517 8.29882126 8.29483671 5.30974428 8.14010052 8.33999267 12.77545665 9.39210064 3.78261952 15.24394859 5.27718110 2.16444695 15.29080512 5.91362727 4.83239285 16.88512856 0.64439227 0.17695510 2.42621529 0.74100301 0.30868583 10.27768128 2.88447687 2.37468864 6.29324297 2.97394542 1.84979740 12.96170718 1.45151323 2.64674304 2.52576395 1.46875814 2.72366090 9.72715517 4.02163921 4.79926459 6.28100013 3.45792737 4.31060770 13.95550233 4.47973674 3.03892113 4.31775844 4.31660923 3.68214963 11.26568886 2.11706324 4.27239545 4.55941496 1.87827858 3.96137332 12.05108754 2.55189904 0.71328685 8.35220220 1.47317056 0.72046374 14.92317094 0.08340505 1.43866339 7.87971415 8.72932970 2.25896324 15.41861928 0.44175310 5.09899218 2.57529054 0.63772511 5.16482432 10.10863886 2.95125353 7.26048280 6.28910892 3.65374738 6.71561735 13.15182491 1.56248320 7.45986522 2.50370773 1.35047593 7.61258103 9.66018784 4.05656665 9.69745469 6.29069169 3.63505144 9.20497052 13.86003407 4.59099466 7.91575723 4.35307801 4.23280525 8.50858636 11.33556684 2.22235705 9.13944660 4.50718669 1.76935307 8.44329084 12.17832281 2.64684604 5.65475567 8.40204412 0.22680860 6.28753028 7.66556969 9.01560418 5.27120394 15.88995000 5.38392379 9.65426787 2.45359498 5.55520282 0.81078316 10.34840781 7.91223739 1.92802743 6.01402930 7.61613011 1.95505866 13.02877360 6.28553620 2.33640954 2.54175615 6.36658166 3.19261439 9.61538522 8.51294373 4.36385388 6.64819973 8.93074275 4.18897004 13.73141845 9.44877955 3.23773819 4.36017707 9.16950169 3.21019519 11.41730578 6.92645218 3.97820585 4.56292255 6.82766397 4.26018903 12.05876597 7.34094564 0.97882796 8.43504318 6.49876326 1.00858292 15.28986591 4.89956454 1.84076451 7.92183033 3.83662049 1.44830666 15.53931775 5.34721119 4.79373333 2.48187899 5.67529095 5.67096194 10.26804852 7.99725375 6.80777475 5.89550984 8.03746603 6.99983373 13.74676170 6.32564275 7.19928983 2.52386092 6.26554982 8.12358711 9.63228079 8.61514586 9.23336089 6.60172929 8.60815558 9.53695337 13.91790325 9.54610338 8.16156384 4.28925258 9.07396828 8.10289748 11.39115534 7.02883478 8.89157741 4.49464679 6.70474045 8.84862454 12.17170636 7.51064989 6.08996838 8.43386359 6.48387092 5.65673230 15.56044460 5.01576877 6.66898182 7.83503921 3.91446514 6.00612260 15.79476240 5.38367541 3.36817790 16.36077140 5.28608332 2.69234694 13.72142982 8.10781018 7.62436357 16.39318313 1.17576817 3.56789495 15.75202399 1.55107825 6.32519626 14.60479650 7.17002325 4.39831477 17.90644515 4.92037041 5.65336116 17.92336978 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 5.97570366 2.24501016 13.17788797 0.79498099 0.16469431 14.49393438 7.49763021 8.37684608 16.29296537 1.43080810 2.62094963 15.77683788 1.06392422 6.01317787 15.39041306 7.88879353 5.04671361 17.98295855 5.21865097 5.58483345 18.83081941 3.60550705 6.51349628 16.53932945 -------------------------------------------------------------------------------------------------------- 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 426140. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12074. 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) : 0.4236993E+04 (-0.2386354E+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 = 46073.72276989 -Hartree energ DENC = -76179.26631530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.99170294 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00185503 eigenvalues EBANDS = -1930.51352403 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.99269487 eV energy without entropy = 4236.99454990 energy(sigma->0) = 4236.99331321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3357 total energy-change (2. order) :-0.4665119E+04 (-0.4566412E+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 = 46073.72276989 -Hartree energ DENC = -76179.26631530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.99170294 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00966121 eigenvalues EBANDS = -6595.64404640 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.12631126 eV energy without entropy = -428.13597247 energy(sigma->0) = -428.12953166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5147539E+03 (-0.5125448E+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 = 46073.72276989 -Hartree energ DENC = -76179.26631530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.99170294 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.13226239 eigenvalues EBANDS = -7110.52050574 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.88016942 eV energy without entropy = -943.01243181 energy(sigma->0) = -942.92425688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1227575E+02 (-0.1222961E+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 = 46073.72276989 -Hartree energ DENC = -76179.26631530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.99170294 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.13921099 eigenvalues EBANDS = -7122.80320712 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.15592220 eV energy without entropy = -955.29513320 energy(sigma->0) = -955.20232587 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) :-0.4043945E+00 (-0.4038735E+00) number of electron 560.0000524 magnetization augmentation part 51.8963716 magnetization Broyden mixing: rms(total) = 0.81241E+01 rms(broyden)= 0.81185E+01 rms(prec ) = 0.84368E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46073.72276989 -Hartree energ DENC = -76179.26631530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.99170294 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.13789770 eigenvalues EBANDS = -7123.20628837 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.56031674 eV energy without entropy = -955.69821444 energy(sigma->0) = -955.60628264 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) : 0.1080212E+03 (-0.4713306E+02) number of electron 560.0000438 magnetization augmentation part 42.2559298 magnetization Broyden mixing: rms(total) = 0.37648E+01 rms(broyden)= 0.37624E+01 rms(prec ) = 0.37987E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1324 1.1324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46073.72276989 -Hartree energ DENC = -77506.30660355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.85881992 PAW double counting = 45882.55142066 -45485.92840604 entropy T*S EENTRO = 0.09111070 eigenvalues EBANDS = -5748.24535795 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.53907538 eV energy without entropy = -847.63018608 energy(sigma->0) = -847.56944561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) : 0.6410517E+00 (-0.1475472E+01) number of electron 560.0000435 magnetization augmentation part 41.5698863 magnetization Broyden mixing: rms(total) = 0.14806E+01 rms(broyden)= 0.14803E+01 rms(prec ) = 0.15094E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2865 1.2513 1.3217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46073.72276989 -Hartree energ DENC = -77725.06593713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.00039277 PAW double counting = 65453.82225493 -65056.88241229 entropy T*S EENTRO = 0.12275259 eigenvalues EBANDS = -5540.33501544 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.89802368 eV energy without entropy = -847.02077628 energy(sigma->0) = -846.93894122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.3063634E+00 (-0.1481721E+00) number of electron 560.0000441 magnetization augmentation part 41.7654225 magnetization Broyden mixing: rms(total) = 0.61454E+00 rms(broyden)= 0.61440E+00 rms(prec ) = 0.63678E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4697 1.0720 1.0720 2.2651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46073.72276989 -Hartree energ DENC = -77826.41094062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.11988611 PAW double counting = 75921.64186633 -75524.71138133 entropy T*S EENTRO = 0.07821168 eigenvalues EBANDS = -5442.74924336 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59166031 eV energy without entropy = -846.66987199 energy(sigma->0) = -846.61773087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3939 total energy-change (2. order) :-0.8981058E-02 (-0.9606138E-01) number of electron 560.0000437 magnetization augmentation part 41.7381018 magnetization Broyden mixing: rms(total) = 0.20333E+00 rms(broyden)= 0.20291E+00 rms(prec ) = 0.22204E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3359 2.4652 1.1062 1.1062 0.6659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46073.72276989 -Hartree energ DENC = -77944.44390419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.90177954 PAW double counting = 82444.32882017 -82047.87185720 entropy T*S EENTRO = 0.05846658 eigenvalues EBANDS = -5329.01388715 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.60064137 eV energy without entropy = -846.65910795 energy(sigma->0) = -846.62013023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3444 total energy-change (2. order) : 0.7999386E-01 (-0.3181477E-01) number of electron 560.0000437 magnetization augmentation part 41.6987803 magnetization Broyden mixing: rms(total) = 0.14392E+00 rms(broyden)= 0.14381E+00 rms(prec ) = 0.16191E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2565 2.5179 1.1411 1.1411 0.7410 0.7410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46073.72276989 -Hartree energ DENC = -77977.05672625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.04009528 PAW double counting = 83233.55953051 -82837.19527492 entropy T*S EENTRO = 0.07977275 eigenvalues EBANDS = -5297.38798576 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52064750 eV energy without entropy = -846.60042025 energy(sigma->0) = -846.54723842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3300 total energy-change (2. order) : 0.3635501E-01 (-0.1709080E-01) number of electron 560.0000438 magnetization augmentation part 41.6856178 magnetization Broyden mixing: rms(total) = 0.11413E+00 rms(broyden)= 0.11371E+00 rms(prec ) = 0.12689E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1533 2.5528 1.2049 1.1262 0.7893 0.7893 0.4576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46073.72276989 -Hartree energ DENC = -77994.28697804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.32052520 PAW double counting = 83109.44523049 -82713.05207337 entropy T*S EENTRO = 0.10104935 eigenvalues EBANDS = -5280.45198700 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48429249 eV energy without entropy = -846.58534183 energy(sigma->0) = -846.51797560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) : 0.2135052E-01 (-0.6575545E-02) number of electron 560.0000437 magnetization augmentation part 41.6810284 magnetization Broyden mixing: rms(total) = 0.88730E-01 rms(broyden)= 0.88488E-01 rms(prec ) = 0.11046E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0812 2.5529 1.3003 1.0872 0.8764 0.8764 0.4377 0.4377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46073.72276989 -Hartree energ DENC = -78002.50885502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.49330935 PAW double counting = 83031.69810931 -82635.27899220 entropy T*S EENTRO = 0.12744172 eigenvalues EBANDS = -5272.43389601 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46294196 eV energy without entropy = -846.59038369 energy(sigma->0) = -846.50542254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.1630979E-01 (-0.1608773E-02) number of electron 560.0000437 magnetization augmentation part 41.6804071 magnetization Broyden mixing: rms(total) = 0.62748E-01 rms(broyden)= 0.62553E-01 rms(prec ) = 0.74682E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0648 2.5630 1.3820 0.9946 0.9946 1.0790 0.6190 0.6190 0.2674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46073.72276989 -Hartree energ DENC = -78007.28797078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.52405256 PAW double counting = 82925.64986469 -82529.21002810 entropy T*S EENTRO = 0.13591589 eigenvalues EBANDS = -5267.69840732 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44663218 eV energy without entropy = -846.58254807 energy(sigma->0) = -846.49193748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 4038 total energy-change (2. order) : 0.2577450E-02 (-0.5310472E-02) number of electron 560.0000439 magnetization augmentation part 41.6793080 magnetization Broyden mixing: rms(total) = 0.67938E-01 rms(broyden)= 0.67462E-01 rms(prec ) = 0.80390E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0571 2.5453 1.9999 1.0151 1.0151 0.8639 0.8639 0.4568 0.4568 0.2970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46073.72276989 -Hartree energ DENC = -78015.75748706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.62542991 PAW double counting = 82760.68355123 -82364.20908832 entropy T*S EENTRO = 0.13545887 eigenvalues EBANDS = -5259.36186023 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44405473 eV energy without entropy = -846.57951360 energy(sigma->0) = -846.48920769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3705 total energy-change (2. order) : 0.3807641E-02 (-0.4442562E-02) number of electron 560.0000438 magnetization augmentation part 41.6763974 magnetization Broyden mixing: rms(total) = 0.57636E-01 rms(broyden)= 0.57310E-01 rms(prec ) = 0.72797E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0057 2.5565 1.9420 0.8854 0.8854 0.9959 0.9959 0.5357 0.5060 0.5060 0.2481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46073.72276989 -Hartree energ DENC = -78031.54034594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74008574 PAW double counting = 82495.15810648 -82098.64050296 entropy T*S EENTRO = 0.14131043 eigenvalues EBANDS = -5243.73884172 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44024709 eV energy without entropy = -846.58155752 energy(sigma->0) = -846.48735057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3588 total energy-change (2. order) : 0.2727671E-02 (-0.2307194E-02) number of electron 560.0000437 magnetization augmentation part 41.6761305 magnetization Broyden mixing: rms(total) = 0.40678E-01 rms(broyden)= 0.40342E-01 rms(prec ) = 0.49903E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0508 2.5602 2.5602 0.9520 0.9520 1.0814 1.0814 0.8457 0.4528 0.4048 0.4048 0.2631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46073.72276989 -Hartree energ DENC = -78034.44343576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75319165 PAW double counting = 82500.86223065 -82104.34071780 entropy T*S EENTRO = 0.14402974 eigenvalues EBANDS = -5240.85275878 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43751942 eV energy without entropy = -846.58154916 energy(sigma->0) = -846.48552933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3012 total energy-change (2. order) : 0.1697876E-02 (-0.8592676E-03) number of electron 560.0000438 magnetization augmentation part 41.6777636 magnetization Broyden mixing: rms(total) = 0.27559E-01 rms(broyden)= 0.27526E-01 rms(prec ) = 0.35313E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0134 2.5172 2.5172 0.9529 0.9529 1.0714 1.0714 0.7533 0.7533 0.4353 0.4353 0.4451 0.2561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46073.72276989 -Hartree energ DENC = -78048.97759594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81943865 PAW double counting = 82341.94660736 -81945.38194954 entropy T*S EENTRO = 0.14572030 eigenvalues EBANDS = -5226.42798325 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43582154 eV energy without entropy = -846.58154184 energy(sigma->0) = -846.48439498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3381 total energy-change (2. order) :-0.1953071E-03 (-0.4949996E-03) number of electron 560.0000438 magnetization augmentation part 41.6781241 magnetization Broyden mixing: rms(total) = 0.17748E-01 rms(broyden)= 0.17595E-01 rms(prec ) = 0.23520E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0160 2.7505 2.5792 0.9522 0.9522 1.1376 1.1376 0.7264 0.7264 0.7120 0.4331 0.4331 0.4107 0.2568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46073.72276989 -Hartree energ DENC = -78052.59498985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83207180 PAW double counting = 82362.26102236 -81965.69510370 entropy T*S EENTRO = 0.14637311 eigenvalues EBANDS = -5222.82533145 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43601685 eV energy without entropy = -846.58238996 energy(sigma->0) = -846.48480789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) :-0.2739013E-02 (-0.1032605E-02) number of electron 560.0000439 magnetization augmentation part 41.6789269 magnetization Broyden mixing: rms(total) = 0.37542E-01 rms(broyden)= 0.37319E-01 rms(prec ) = 0.45142E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0454 2.8790 2.5972 1.2085 1.2085 1.1285 1.1285 0.8859 0.8859 0.6022 0.6022 0.4446 0.4446 0.3642 0.2562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46073.72276989 -Hartree energ DENC = -78060.98700495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86719653 PAW double counting = 82335.84629786 -81939.26592282 entropy T*S EENTRO = 0.14554038 eigenvalues EBANDS = -5214.48480374 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43875586 eV energy without entropy = -846.58429624 energy(sigma->0) = -846.48726932 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3363 total energy-change (2. order) :-0.2258719E-02 (-0.6495463E-03) number of electron 560.0000438 magnetization augmentation part 41.6784384 magnetization Broyden mixing: rms(total) = 0.16443E-01 rms(broyden)= 0.16048E-01 rms(prec ) = 0.19526E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0962 3.4995 2.5815 2.2032 0.9174 0.9174 1.0116 1.0116 0.8462 0.8462 0.4525 0.4525 0.5798 0.5398 0.2562 0.3277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46073.72276989 -Hartree energ DENC = -78070.26460471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89627647 PAW double counting = 82369.38381884 -81972.80352616 entropy T*S EENTRO = 0.14910984 eigenvalues EBANDS = -5205.24202974 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44101458 eV energy without entropy = -846.59012442 energy(sigma->0) = -846.49071786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.3002829E-02 (-0.1289611E-03) number of electron 560.0000438 magnetization augmentation part 41.6777245 magnetization Broyden mixing: rms(total) = 0.13869E-01 rms(broyden)= 0.13838E-01 rms(prec ) = 0.16897E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1288 3.9295 2.5538 2.2990 0.9259 0.9259 1.0856 1.0856 1.0318 1.0318 0.5741 0.5741 0.4641 0.4641 0.5152 0.2563 0.3436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46073.72276989 -Hartree energ DENC = -78075.91612511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91633155 PAW double counting = 82393.44517872 -81996.86613000 entropy T*S EENTRO = 0.14914628 eigenvalues EBANDS = -5199.61235972 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44401741 eV energy without entropy = -846.59316369 energy(sigma->0) = -846.49373284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.1503104E-02 (-0.1033558E-03) number of electron 560.0000438 magnetization augmentation part 41.6775796 magnetization Broyden mixing: rms(total) = 0.44008E-02 rms(broyden)= 0.42827E-02 rms(prec ) = 0.54324E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1907 4.7913 2.5961 2.4536 1.3223 1.3223 0.9042 0.9042 1.0454 1.0454 0.6495 0.5852 0.5852 0.4610 0.4610 0.5156 0.2563 0.3429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46073.72276989 -Hartree energ DENC = -78078.23856074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92070796 PAW double counting = 82399.60575795 -82003.02764280 entropy T*S EENTRO = 0.14849653 eigenvalues EBANDS = -5197.29422032 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44552051 eV energy without entropy = -846.59401705 energy(sigma->0) = -846.49501936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.1862774E-02 (-0.2635400E-04) number of electron 560.0000438 magnetization augmentation part 41.6775897 magnetization Broyden mixing: rms(total) = 0.56798E-02 rms(broyden)= 0.56507E-02 rms(prec ) = 0.66115E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2435 5.6753 2.7207 2.3132 1.3590 1.3590 0.9191 0.9191 1.0994 1.0994 0.9491 0.6913 0.6913 0.4606 0.4606 0.5330 0.5330 0.2563 0.3431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46073.72276989 -Hartree energ DENC = -78080.76173974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92258971 PAW double counting = 82409.68431811 -82013.10847496 entropy T*S EENTRO = 0.14842476 eigenvalues EBANDS = -5194.77244204 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44738329 eV energy without entropy = -846.59580805 energy(sigma->0) = -846.49685821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.7821486E-03 (-0.1299467E-04) number of electron 560.0000438 magnetization augmentation part 41.6770051 magnetization Broyden mixing: rms(total) = 0.29618E-02 rms(broyden)= 0.29403E-02 rms(prec ) = 0.36917E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2942 6.3846 2.7659 2.3904 1.6289 1.6289 0.9226 0.9226 1.0995 1.0995 0.8975 0.8975 0.6778 0.6778 0.4610 0.4610 0.5372 0.5372 0.2563 0.3432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46073.72276989 -Hartree energ DENC = -78082.10498697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92547952 PAW double counting = 82408.59748055 -82012.02355986 entropy T*S EENTRO = 0.14860156 eigenvalues EBANDS = -5193.43112113 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44816544 eV energy without entropy = -846.59676700 energy(sigma->0) = -846.49769929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2742 total energy-change (2. order) :-0.4748682E-03 (-0.5395586E-05) number of electron 560.0000438 magnetization augmentation part 41.6771747 magnetization Broyden mixing: rms(total) = 0.27062E-02 rms(broyden)= 0.27040E-02 rms(prec ) = 0.31749E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3094 6.5485 2.9420 2.4441 2.0425 1.2054 1.2054 0.9207 0.9207 1.0789 1.0149 1.0149 0.8219 0.6897 0.6897 0.4610 0.4610 0.5643 0.5643 0.2563 0.3431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46073.72276989 -Hartree energ DENC = -78082.53061297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92299594 PAW double counting = 82410.17681462 -82013.60306195 entropy T*S EENTRO = 0.14839296 eigenvalues EBANDS = -5193.00310979 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44864031 eV energy without entropy = -846.59703326 energy(sigma->0) = -846.49810463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1696091E-03 (-0.3359721E-05) number of electron 560.0000438 magnetization augmentation part 41.6771503 magnetization Broyden mixing: rms(total) = 0.80862E-03 rms(broyden)= 0.78097E-03 rms(prec ) = 0.94235E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3411 6.9997 3.1920 2.5352 1.8791 1.5373 1.1648 1.1648 1.1556 1.1556 0.9197 0.9197 0.8153 0.8153 0.6485 0.6485 0.4609 0.4609 0.5449 0.5449 0.2563 0.3431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46073.72276989 -Hartree energ DENC = -78082.65977396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92252073 PAW double counting = 82410.88201201 -82014.30864971 entropy T*S EENTRO = 0.14845311 eigenvalues EBANDS = -5192.87331299 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44880991 eV energy without entropy = -846.59726303 energy(sigma->0) = -846.49829429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 2076 total energy-change (2. order) :-0.1403984E-03 (-0.1553716E-05) number of electron 560.0000438 magnetization augmentation part 41.6771891 magnetization Broyden mixing: rms(total) = 0.10042E-02 rms(broyden)= 0.99626E-03 rms(prec ) = 0.11675E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3691 7.2698 3.3663 2.6221 2.0597 2.0597 0.9187 0.9187 1.0540 1.0540 1.1185 1.1185 0.8653 0.8653 0.8770 0.6671 0.6671 0.4609 0.4609 0.5491 0.5491 0.2563 0.3431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46073.72276989 -Hartree energ DENC = -78082.76025125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92211494 PAW double counting = 82410.99630165 -82014.42282178 entropy T*S EENTRO = 0.14842526 eigenvalues EBANDS = -5192.77266001 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44895031 eV energy without entropy = -846.59737557 energy(sigma->0) = -846.49842540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.4835275E-04 (-0.4810996E-06) number of electron 560.0000438 magnetization augmentation part 41.6772003 magnetization Broyden mixing: rms(total) = 0.37724E-03 rms(broyden)= 0.37463E-03 rms(prec ) = 0.43086E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3900 7.5263 3.5962 2.6544 2.2530 1.9794 1.1547 1.1547 0.9190 0.9190 1.0877 1.0877 1.0491 1.0491 0.7882 0.7882 0.6689 0.6689 0.4609 0.4609 0.5519 0.5519 0.2563 0.3431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46073.72276989 -Hartree energ DENC = -78082.79252913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92227820 PAW double counting = 82410.19183644 -82013.61800372 entropy T*S EENTRO = 0.14837759 eigenvalues EBANDS = -5192.74089893 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44899867 eV energy without entropy = -846.59737626 energy(sigma->0) = -846.49845786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.2433774E-04 (-0.3407423E-06) number of electron 560.0000438 magnetization augmentation part 41.6772231 magnetization Broyden mixing: rms(total) = 0.30265E-03 rms(broyden)= 0.30046E-03 rms(prec ) = 0.34474E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4054 7.7496 3.7150 2.6192 2.5143 1.7445 1.7445 1.0955 1.0955 0.9187 0.9187 1.0915 1.0915 0.9537 0.9537 0.7732 0.7732 0.6758 0.6758 0.4609 0.4609 0.5520 0.5520 0.2563 0.3431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46073.72276989 -Hartree energ DENC = -78082.81224453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92213687 PAW double counting = 82409.60350750 -82013.02944298 entropy T*S EENTRO = 0.14834834 eigenvalues EBANDS = -5192.72126908 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44902300 eV energy without entropy = -846.59737134 energy(sigma->0) = -846.49847245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1077784E-04 (-0.1235172E-06) number of electron 560.0000438 magnetization augmentation part 41.6772078 magnetization Broyden mixing: rms(total) = 0.22464E-03 rms(broyden)= 0.22331E-03 rms(prec ) = 0.26467E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4306 7.8339 4.0036 2.7433 2.4243 2.4243 1.3412 1.3412 1.0765 1.0765 0.9181 0.9181 1.1217 1.0528 1.0528 0.9276 0.7671 0.7671 0.6753 0.6753 0.4609 0.4609 0.5515 0.5515 0.2563 0.3431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46073.72276989 -Hartree energ DENC = -78082.83400582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92240647 PAW double counting = 82409.38586732 -82012.81177082 entropy T*S EENTRO = 0.14834437 eigenvalues EBANDS = -5192.69981618 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44903378 eV energy without entropy = -846.59737815 energy(sigma->0) = -846.49848191 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.5592388E-05 (-0.8292030E-07) number of electron 560.0000438 magnetization augmentation part 41.6772078 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46073.72276989 -Hartree energ DENC = -78082.83195686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92265375 PAW double counting = 82409.42153398 -82012.84744320 entropy T*S EENTRO = 0.14832235 eigenvalues EBANDS = -5192.70209027 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44903937 eV energy without entropy = -846.59736172 energy(sigma->0) = -846.49848016 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 (the 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-------------------------------------------------------------------------------------- Alpha Z 483.59719 483.59719 483.59719 Ewald 57494.71329 57539.03839-68960.21749 1.42098 294.01637 -177.32413 Hartree 67615.98315 67291.56614-56824.85254 26.45497 288.91636 -61.64458 E(xc) -2611.22412 -2609.33821 -2610.90011 0.83275 -0.13244 -0.39497 Local ************************117896.38263 -4.19529 -585.98787 196.41870 n-local -803.63044 -795.00195 -779.26616 -9.31308 -1.00392 -3.80071 augment 337.26680 331.05374 328.71980 -0.34988 0.36787 3.00681 Kinetic 10562.81945 10463.50488 10425.30448 -7.45964 4.55552 45.08551 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.8956118 -25.0973642 -41.2321982 7.3908040 0.7318920 1.3466260 in kB -11.4486815 -18.0761667 -29.6971459 5.3231647 0.5271391 0.9698961 external PRESSURE = -19.7406647 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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----------------------------------------------------------------------------------- 1.19571 1.27654 9.04834 -0.031758 0.052187 0.014498 3.58959 1.21708 7.20073 -0.063150 -0.049237 0.029685 2.96061 0.87545 14.27805 0.056002 -0.065920 0.012886 0.92656 3.88259 3.51145 -0.025304 -0.001993 0.086626 0.85831 3.73111 10.84176 -0.131224 0.306150 -0.584971 3.37277 3.62283 5.36114 0.018244 0.008965 0.077394 3.33020 3.42207 12.59396 0.079840 -0.047932 -0.175628 1.20356 6.15965 8.95365 -0.039042 -0.135900 0.102366 3.64701 6.09212 7.18926 0.032163 0.016700 0.113794 3.08936 5.82168 14.39489 0.119774 0.079700 0.348796 1.05408 8.74028 3.43899 0.015447 0.001840 0.096172 0.80825 8.54511 10.86511 0.281139 -0.094986 -0.044054 3.45220 8.50379 5.35799 -0.002027 -0.043214 0.097739 3.31569 8.19731 12.62532 0.069353 0.090156 -0.171372 6.03615 1.69686 9.06506 0.064479 -0.084939 -0.223101 8.42030 0.97298 7.22532 0.074409 0.002408 0.002062 7.90995 1.19927 14.45802 -0.083498 0.005062 0.053153 5.76205 3.60490 3.48479 0.010905 0.020696 0.083425 5.79472 4.14746 10.80471 -0.204125 0.871519 -0.269377 8.20043 3.39586 5.38124 0.033237 -0.003512 0.100172 8.11362 3.44717 12.56148 0.026852 0.043819 -0.012989 6.10805 6.62384 9.02796 -0.056334 -0.072600 0.114471 8.48264 5.90085 7.15209 -0.009750 0.032854 0.090188 7.91808 6.40406 15.30292 -0.092584 0.098425 0.119472 5.83325 8.48218 3.46283 -0.000922 0.014504 0.090268 5.69748 9.02149 10.85720 0.389441 -0.678542 0.585082 8.29882 8.29484 5.30974 0.010845 -0.014881 0.131233 8.14010 8.33999 12.77546 -0.041293 0.050341 0.006731 9.39210 3.78262 15.24395 0.008030 0.035406 -0.038006 5.27718 2.16445 15.29081 0.014544 0.019254 0.010801 5.91363 4.83239 16.88513 0.422743 -0.231335 -0.173125 0.64439 0.17696 2.42622 -0.010955 -0.008960 -0.033854 0.74100 0.30869 10.27768 -0.115341 -0.006717 -0.056289 2.88448 2.37469 6.29324 -0.005174 0.042336 -0.022961 2.97395 1.84980 12.96171 -0.048248 -0.019181 -0.072682 1.45151 2.64674 2.52576 0.006067 0.007258 -0.042931 1.46876 2.72366 9.72716 -0.030229 -0.085490 -0.027310 4.02164 4.79926 6.28100 0.008944 -0.110783 -0.061679 3.45793 4.31061 13.95550 -0.054958 -0.052744 -0.059774 4.47974 3.03892 4.31776 0.057028 -0.021482 -0.052931 4.31661 3.68215 11.26569 -0.551236 -0.643690 1.393852 2.11706 4.27240 4.55941 -0.072978 0.018848 -0.056553 1.87828 3.96137 12.05109 -0.002289 0.006249 0.026031 2.55190 0.71329 8.35220 0.037248 -0.000693 -0.025886 1.47317 0.72046 14.92317 -0.086458 0.031413 0.059793 0.08341 1.43866 7.87971 -0.022485 0.023192 -0.035899 8.72933 2.25896 15.41862 0.035959 -0.036228 0.018579 0.44175 5.09899 2.57529 0.004636 -0.002086 -0.020260 0.63773 5.16482 10.10864 -0.229248 0.109308 -0.323740 2.95125 7.26048 6.28911 -0.024269 0.084623 -0.070616 3.65375 6.71562 13.15182 -0.070603 -0.035920 -0.138637 1.56248 7.45987 2.50371 0.002126 -0.013168 -0.035249 1.35048 7.61258 9.66019 -0.038194 0.089291 0.047913 4.05657 9.69745 6.29069 0.017046 -0.063429 -0.045161 3.63505 9.20497 13.86003 0.002096 0.053805 0.030209 4.59099 7.91576 4.35308 0.062967 0.008206 -0.046143 4.23281 8.50859 11.33557 0.337044 0.204998 -0.387883 2.22236 9.13945 4.50719 -0.070234 0.020804 -0.058602 1.76935 8.44329 12.17832 -0.071631 0.040633 -0.013479 2.64685 5.65476 8.40204 0.021225 0.021722 -0.054081 0.22681 6.28753 7.66557 0.005459 0.043374 -0.053240 9.01560 5.27120 15.88995 0.091971 0.111890 0.036433 5.38392 9.65427 2.45359 0.028428 -0.018825 -0.029984 5.55520 0.81078 10.34841 0.086228 -0.051233 0.252835 7.91224 1.92803 6.01403 -0.024429 0.065390 -0.030455 7.61613 1.95506 13.02877 -0.019097 0.015740 -0.007059 6.28554 2.33641 2.54176 -0.006921 -0.005995 -0.034699 6.36658 3.19261 9.61539 0.064669 -0.048431 0.197152 8.51294 4.36385 6.64820 -0.006709 -0.108169 -0.089670 8.93074 4.18897 13.73142 -0.003944 -0.021799 -0.007218 9.44878 3.23774 4.36018 0.094089 -0.016446 -0.078740 9.16950 3.21020 11.41731 1.149825 -0.300705 -1.783537 6.92645 3.97821 4.56292 -0.072115 0.021977 -0.052771 6.82766 4.26019 12.05877 0.008947 0.002638 -0.009731 7.34095 0.97883 8.43504 -0.101562 0.031500 0.067336 6.49876 1.00858 15.28987 -0.106162 0.077078 0.012194 4.89956 1.84076 7.92183 0.039495 0.015244 0.053338 3.83662 1.44831 15.53932 0.043835 0.066747 -0.019089 5.34721 4.79373 2.48188 0.013759 0.009309 -0.048640 5.67529 5.67096 10.26805 -0.180354 0.030448 -0.316024 7.99725 6.80777 5.89551 -0.019067 0.074962 -0.069953 8.03747 6.99983 13.74676 -0.030842 -0.044155 0.134492 6.32564 7.19929 2.52386 0.009233 0.001365 -0.031942 6.26555 8.12359 9.63228 -0.010835 0.120341 -0.053752 8.61515 9.23336 6.60173 0.004824 -0.076026 -0.064470 8.60816 9.53695 13.91790 -0.034635 -0.014767 0.021522 9.54610 8.16156 4.28925 0.094979 -0.005341 -0.075396 9.07397 8.10290 11.39116 -0.875234 0.233081 1.923534 7.02883 8.89158 4.49465 -0.086874 0.052709 -0.078833 6.70474 8.84862 12.17171 -0.043548 0.019571 -0.045395 7.51065 6.08997 8.43386 0.000729 -0.015526 -0.029339 6.48387 5.65673 15.56044 0.064513 -0.041954 0.103077 5.01577 6.66898 7.83504 -0.032447 0.015597 -0.082123 3.91447 6.00612 15.79476 0.134943 -0.506481 -1.006013 5.38368 3.36818 16.36077 0.115574 0.003262 0.084918 5.28608 2.69235 13.72143 0.012691 -0.033720 0.121983 8.10781 7.62436 16.39318 0.040699 0.021973 -0.092557 1.17577 3.56789 15.75202 -0.023554 0.026971 -0.020980 1.55108 6.32520 14.60480 -0.129561 0.024570 -0.081527 7.17002 4.39831 17.90645 -0.099059 0.029079 -0.210803 4.92037 5.65336 17.92337 -0.280950 0.043959 -0.477412 0.95210 1.12076 2.52247 -0.001248 -0.003873 0.005322 1.89314 2.93082 1.70904 0.006471 -0.011960 0.018989 0.88183 5.99330 2.57623 -0.000933 -0.007875 0.010737 1.99364 7.70856 1.66965 0.000775 -0.009483 0.034459 5.71907 0.84666 2.54068 0.000803 -0.013188 -0.012451 6.66177 2.60193 1.68657 0.001388 -0.006147 0.023660 5.72170 5.71592 2.54705 0.005216 -0.006503 0.008044 6.71525 7.45201 1.67072 0.007481 -0.012455 0.030582 5.97570 2.24501 13.17789 -0.055983 0.036914 0.030496 0.79498 0.16469 14.49393 -0.054708 -0.036001 -0.026728 7.49763 8.37685 16.29297 0.071425 -0.027889 0.050248 1.43081 2.62095 15.77684 -0.001169 0.039733 0.002109 1.06392 6.01318 15.39041 -0.010202 0.004696 -0.007041 7.88879 5.04671 17.98296 0.097055 -0.010079 -0.010668 5.21865 5.58483 18.83082 0.301033 -0.115499 0.696983 3.60551 6.51350 16.53933 -0.318690 0.443292 0.609632 ----------------------------------------------------------------------------------- total drift: 0.048772 -0.042457 0.074352 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.4490393738 eV energy without entropy= -846.5973617201 energy(sigma->0) = -846.49848016 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.989 0.506 2.127 4 0.627 0.982 0.504 2.113 5 0.623 0.995 0.529 2.146 6 0.619 0.975 0.509 2.103 7 0.606 0.928 0.473 2.007 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.631 0.993 0.507 2.131 11 0.627 0.983 0.505 2.115 12 0.620 0.982 0.517 2.119 13 0.619 0.974 0.508 2.102 14 0.628 1.001 0.529 2.157 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.949 0.474 2.043 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.519 2.130 20 0.617 0.981 0.520 2.118 21 0.637 1.033 0.559 2.229 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.617 0.929 0.455 2.001 25 0.629 0.983 0.501 2.112 26 0.615 0.965 0.501 2.081 27 0.617 0.981 0.519 2.116 28 0.598 0.887 0.428 1.913 29 0.623 0.956 0.474 2.053 30 0.622 0.963 0.485 2.071 31 0.614 0.929 0.454 1.998 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.234 2.988 0.006 4.228 35 1.237 2.976 0.006 4.218 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.232 2.996 0.005 4.234 39 1.237 3.001 0.006 4.244 40 1.235 2.990 0.006 4.230 41 1.235 2.975 0.005 4.215 42 1.234 2.991 0.005 4.230 43 1.238 3.002 0.006 4.246 44 1.235 2.992 0.006 4.232 45 1.239 2.973 0.010 4.221 46 1.230 3.006 0.005 4.241 47 1.237 2.963 0.006 4.205 48 1.239 2.972 0.009 4.220 49 1.232 2.998 0.005 4.236 50 1.234 2.989 0.006 4.229 51 1.239 2.993 0.006 4.239 52 1.238 2.972 0.010 4.219 53 1.233 3.002 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.987 0.007 4.235 56 1.235 2.990 0.006 4.231 57 1.232 3.005 0.005 4.242 58 1.234 2.992 0.005 4.231 59 1.233 2.996 0.005 4.235 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.241 2.954 0.006 4.200 63 1.239 2.972 0.009 4.220 64 1.235 2.992 0.006 4.233 65 1.233 2.998 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 3.002 0.005 4.240 70 1.242 2.997 0.007 4.246 71 1.230 3.005 0.005 4.240 72 1.233 3.022 0.006 4.260 73 1.233 2.995 0.005 4.233 74 1.238 2.999 0.006 4.243 75 1.231 3.006 0.005 4.242 76 1.240 2.950 0.006 4.197 77 1.231 3.006 0.005 4.241 78 1.243 2.972 0.007 4.223 79 1.238 2.974 0.009 4.221 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.235 82 1.228 2.962 0.004 4.195 83 1.238 2.972 0.010 4.220 84 1.233 2.999 0.006 4.238 85 1.232 3.000 0.005 4.237 86 1.233 2.946 0.005 4.185 87 1.229 3.008 0.004 4.242 88 1.238 2.956 0.006 4.200 89 1.233 2.993 0.005 4.232 90 1.229 2.980 0.004 4.213 91 1.231 3.009 0.005 4.245 92 1.239 2.967 0.006 4.213 93 1.230 3.008 0.005 4.243 94 1.240 2.991 0.010 4.241 95 1.227 2.997 0.004 4.229 96 1.247 2.975 0.010 4.232 97 1.244 2.950 0.011 4.205 98 1.246 2.955 0.011 4.212 99 1.243 2.964 0.010 4.218 100 1.246 2.944 0.011 4.200 101 1.248 2.957 0.012 4.217 102 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 0.147 0.006 0.000 0.154 111 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 0.154 0.006 0.000 0.160 116 0.159 0.006 0.000 0.165 117 0.157 0.006 0.000 0.164 -------------------------------------------------- tot 108.14 239.29 16.09 363.52 total amount of memory used by VASP MPI-rank0 426140. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12074. 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): 1089.068 User time (sec): 875.088 System time (sec): 213.980 Elapsed time (sec): 1089.707 Maximum memory used (kb): 950460. Average memory used (kb): N/A Minor page faults: 327109 Major page faults: 0 Voluntary context switches: 25620