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 14:17:53 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 0.303 0.090 0.610- 55 1.63 45 1.63 78 1.64 35 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 0.350 0.537- 39 1.63 43 1.64 35 1.66 41 1.66 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 0.316 0.597 0.614- 39 1.62 94 1.62 51 1.63 99 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 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 0.842 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 0.811 0.124 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 0.813 0.658 0.654- 92 1.63 97 1.64 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 1.66 27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.835 0.856 0.546- 90 1.64 82 1.66 88 1.69 86 1.72 29 0.964 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.68 30 0.541 0.223 0.653- 95 1.61 78 1.62 96 1.65 76 1.67 31 0.609 0.495 0.721- 95 1.64 92 1.66 100 1.66 101 1.67 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 0.304 0.189 0.553- 3 1.64 7 1.66 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 0.353 0.442 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 1.66 42 0.217 0.438 0.195- 6 1.63 4 1.63 43 0.193 0.406 0.514- 5 1.60 7 1.64 44 0.262 0.073 0.357- 1 1.63 2 1.63 45 0.150 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 0.231 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 0.373 0.689 0.560- 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 0.591- 3 1.63 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 0.181 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 0.926 0.542 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 0.781 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 0.666 0.105 0.653- 17 1.65 30 1.67 77 0.503 0.189 0.338- 15 1.62 2 1.62 78 0.393 0.150 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 0.824 0.719 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 0.882 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 0.519- 28 1.64 26 1.66 91 0.771 0.625 0.360- 22 1.61 23 1.62 92 0.666 0.581 0.665- 24 1.63 31 1.66 93 0.515 0.684 0.334- 22 1.62 9 1.62 94 0.402 0.615 0.673- 117 0.97 10 1.62 95 0.554 0.345 0.699- 30 1.61 31 1.64 96 0.542 0.277 0.586- 110 0.98 30 1.65 97 0.834 0.784 0.700- 112 0.97 24 1.64 98 0.120 0.367 0.672- 113 0.98 29 1.62 99 0.158 0.649 0.623- 114 0.98 10 1.64 100 0.737 0.452 0.764- 115 0.97 31 1.66 101 0.503 0.579 0.765- 116 0.98 31 1.67 102 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 0.612 0.231 0.563- 96 0.98 111 0.081 0.017 0.619- 45 0.98 112 0.770 0.860 0.696- 97 0.97 113 0.147 0.270 0.673- 98 0.98 114 0.109 0.617 0.657- 99 0.98 115 0.810 0.519 0.767- 100 0.97 116 0.537 0.572 0.804- 101 0.98 117 0.370 0.666 0.706- 94 0.97 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 0.303345920 0.090004700 0.609624950 0.095087420 0.398446480 0.149884770 0.088083260 0.382900580 0.462775670 0.346126680 0.371788480 0.228837960 0.341652860 0.350362730 0.536886070 0.123513520 0.632127470 0.382182410 0.374270200 0.625197460 0.306870530 0.316099500 0.597425210 0.613857740 0.108174080 0.896961160 0.146791780 0.082945370 0.876932690 0.463772410 0.354278110 0.872692210 0.228703300 0.339981570 0.841716280 0.538643790 0.619453500 0.174138420 0.386938210 0.864124340 0.099851340 0.308409650 0.810547930 0.123695000 0.617417290 0.591324000 0.369948790 0.148746830 0.594677060 0.425628210 0.461194030 0.841559710 0.348496770 0.229695660 0.832735570 0.353941360 0.536151370 0.626832200 0.679764250 0.385354210 0.870521790 0.605568120 0.305283710 0.812971150 0.658450120 0.653751660 0.598630590 0.870474400 0.147809220 0.584697250 0.925820420 0.463434500 0.851657300 0.851248390 0.226644050 0.834725170 0.855846470 0.545557490 0.963600710 0.388949310 0.650666390 0.540923120 0.222968990 0.652829340 0.608626830 0.495057490 0.720796080 0.066130040 0.018159820 0.103561910 0.076044610 0.031678540 0.438698210 0.296016230 0.243699780 0.268624250 0.304407050 0.189026510 0.552928420 0.148959930 0.271619060 0.107811100 0.150729670 0.279512670 0.415199250 0.412716250 0.492519190 0.268101670 0.353458750 0.441914180 0.594946660 0.459728000 0.311865900 0.184301580 0.442987220 0.377876510 0.480870870 0.217261260 0.438449830 0.194616580 0.192516200 0.406445940 0.514322990 0.261885800 0.073200270 0.356510000 0.150321040 0.074082260 0.637133050 0.008559350 0.147641230 0.336342060 0.896355770 0.231493210 0.658269780 0.045334420 0.523278400 0.109925120 0.065445830 0.530034350 0.431482710 0.302869110 0.745098970 0.268447790 0.372770090 0.688796010 0.560465160 0.160348100 0.765560370 0.106869640 0.138591090 0.781232660 0.412340780 0.416300640 0.995190500 0.268515350 0.373398870 0.945011520 0.591487970 0.471145720 0.812345780 0.185809180 0.434386930 0.873184210 0.483853580 0.228066920 0.937925540 0.192387240 0.181038030 0.867352100 0.519884340 0.271629630 0.580313010 0.358637480 0.023275980 0.645250800 0.327201400 0.925596190 0.542033070 0.678441770 0.552519190 0.990758500 0.104730600 0.570096510 0.083205720 0.441717140 0.811984560 0.197861670 0.256706140 0.781110620 0.201054970 0.556262920 0.645046160 0.239771430 0.108493720 0.653363360 0.327638500 0.410428400 0.873631380 0.447835650 0.283775420 0.916572140 0.429799970 0.586083370 0.969670490 0.332269280 0.186112200 0.941009910 0.329442710 0.487342570 0.710819450 0.408258950 0.194766300 0.700690720 0.437337660 0.514665430 0.753356380 0.100451130 0.360046030 0.665815050 0.105443030 0.653011680 0.502812360 0.188906410 0.338139770 0.393296400 0.149767510 0.663218750 0.548751600 0.491951550 0.105937890 0.582420420 0.581976160 0.438287040 0.820709270 0.698640310 0.251647190 0.823617360 0.718745560 0.587302940 0.649162050 0.738819110 0.107729870 0.642995080 0.833674090 0.411149580 0.884119760 0.947563390 0.281791850 0.881715450 0.978744650 0.594459880 0.979658240 0.837571410 0.183084820 0.931205900 0.831550840 0.486226350 0.721326350 0.912488240 0.191851980 0.687611390 0.908219540 0.519435880 0.770772090 0.624976230 0.359995680 0.666494600 0.580980310 0.664710890 0.514737690 0.684396840 0.334435130 0.401827210 0.615365790 0.672872330 0.553620620 0.345077650 0.698698400 0.542102270 0.276862060 0.586065080 0.833691530 0.783716610 0.699672820 0.120335410 0.367063210 0.672258390 0.157668850 0.649203980 0.623018660 0.736926960 0.452016110 0.763823630 0.503310260 0.578987670 0.764845500 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 0.612346970 0.230799040 0.562762990 0.081165930 0.016640960 0.618620060 0.770222120 0.860181990 0.695959790 0.146816230 0.269971160 0.673462510 0.108774030 0.617402360 0.656970940 0.810426690 0.518742150 0.767429280 0.537338000 0.572274490 0.804192700 0.369943890 0.666490820 0.705774250 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 0.30334592 0.09000470 0.60962495 0.09508742 0.39844648 0.14988477 0.08808326 0.38290058 0.46277567 0.34612668 0.37178848 0.22883796 0.34165286 0.35036273 0.53688607 0.12351352 0.63212747 0.38218241 0.37427020 0.62519746 0.30687053 0.31609950 0.59742521 0.61385774 0.10817408 0.89696116 0.14679178 0.08294537 0.87693269 0.46377241 0.35427811 0.87269221 0.22870330 0.33998157 0.84171628 0.53864379 0.61945350 0.17413842 0.38693821 0.86412434 0.09985134 0.30840965 0.81054793 0.12369500 0.61741729 0.59132400 0.36994879 0.14874683 0.59467706 0.42562821 0.46119403 0.84155971 0.34849677 0.22969566 0.83273557 0.35394136 0.53615137 0.62683220 0.67976425 0.38535421 0.87052179 0.60556812 0.30528371 0.81297115 0.65845012 0.65375166 0.59863059 0.87047440 0.14780922 0.58469725 0.92582042 0.46343450 0.85165730 0.85124839 0.22664405 0.83472517 0.85584647 0.54555749 0.96360071 0.38894931 0.65066639 0.54092312 0.22296899 0.65282934 0.60862683 0.49505749 0.72079608 0.06613004 0.01815982 0.10356191 0.07604461 0.03167854 0.43869821 0.29601623 0.24369978 0.26862425 0.30440705 0.18902651 0.55292842 0.14895993 0.27161906 0.10781110 0.15072967 0.27951267 0.41519925 0.41271625 0.49251919 0.26810167 0.35345875 0.44191418 0.59494666 0.45972800 0.31186590 0.18430158 0.44298722 0.37787651 0.48087087 0.21726126 0.43844983 0.19461658 0.19251620 0.40644594 0.51432299 0.26188580 0.07320027 0.35651000 0.15032104 0.07408226 0.63713305 0.00855935 0.14764123 0.33634206 0.89635577 0.23149321 0.65826978 0.04533442 0.52327840 0.10992512 0.06544583 0.53003435 0.43148271 0.30286911 0.74509897 0.26844779 0.37277009 0.68879601 0.56046516 0.16034810 0.76556037 0.10686964 0.13859109 0.78123266 0.41234078 0.41630064 0.99519050 0.26851535 0.37339887 0.94501152 0.59148797 0.47114572 0.81234578 0.18580918 0.43438693 0.87318421 0.48385358 0.22806692 0.93792554 0.19238724 0.18103803 0.86735210 0.51988434 0.27162963 0.58031301 0.35863748 0.02327598 0.64525080 0.32720140 0.92559619 0.54203307 0.67844177 0.55251919 0.99075850 0.10473060 0.57009651 0.08320572 0.44171714 0.81198456 0.19786167 0.25670614 0.78111062 0.20105497 0.55626292 0.64504616 0.23977143 0.10849372 0.65336336 0.32763850 0.41042840 0.87363138 0.44783565 0.28377542 0.91657214 0.42979997 0.58608337 0.96967049 0.33226928 0.18611220 0.94100991 0.32944271 0.48734257 0.71081945 0.40825895 0.19476630 0.70069072 0.43733766 0.51466543 0.75335638 0.10045113 0.36004603 0.66581505 0.10544303 0.65301168 0.50281236 0.18890641 0.33813977 0.39329640 0.14976751 0.66321875 0.54875160 0.49195155 0.10593789 0.58242042 0.58197616 0.43828704 0.82070927 0.69864031 0.25164719 0.82361736 0.71874556 0.58730294 0.64916205 0.73881911 0.10772987 0.64299508 0.83367409 0.41114958 0.88411976 0.94756339 0.28179185 0.88171545 0.97874465 0.59445988 0.97965824 0.83757141 0.18308482 0.93120590 0.83155084 0.48622635 0.72132635 0.91248824 0.19185198 0.68761139 0.90821954 0.51943588 0.77077209 0.62497623 0.35999568 0.66649460 0.58098031 0.66471089 0.51473769 0.68439684 0.33443513 0.40182721 0.61536579 0.67287233 0.55362062 0.34507765 0.69869840 0.54210227 0.27686206 0.58606508 0.83369153 0.78371661 0.69967282 0.12033541 0.36706321 0.67225839 0.15766885 0.64920398 0.62301866 0.73692696 0.45201611 0.76382363 0.50331026 0.57898767 0.76484550 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 0.61234697 0.23079904 0.56276299 0.08116593 0.01664096 0.61862006 0.77022212 0.86018199 0.69595979 0.14681623 0.26997116 0.67346251 0.10877403 0.61740236 0.65697094 0.81042669 0.51874215 0.76742928 0.53733800 0.57227449 0.80419270 0.36994389 0.66649082 0.70577425 position of ions in cartesian coordinates (Angst): 1.19570806 1.27653525 9.04833884 3.58958688 1.21708077 7.20073219 2.95589972 0.87703460 14.28209825 0.92656225 3.88259000 3.51145243 0.85831147 3.73110578 10.84176031 3.37276913 3.62282592 5.36114250 3.32917480 3.41404656 12.57799504 1.20355526 6.15965235 8.95364720 3.64700860 6.09212411 7.18926458 3.08017468 5.82150242 14.38126270 1.05408285 8.74027657 3.43899085 0.80824623 8.54511275 10.86511161 3.45219927 8.50379216 5.35798773 3.31288921 8.20195278 12.61917435 6.03615313 1.69686049 9.06506456 8.42030409 0.97298341 7.22532259 7.89823841 1.20532366 14.46465470 5.76205028 3.60489939 3.48479313 5.79472357 4.14745748 10.80470615 8.20042711 3.39586405 5.38123642 8.11444187 3.44891787 12.56078273 6.10805354 6.62384038 9.02795512 8.48264289 5.90084954 7.15208907 7.92185104 6.41614867 15.31588469 5.83324803 8.48218111 3.46282711 5.69747711 9.02149044 10.85719517 8.29882126 8.29483671 5.30974428 8.13382917 8.33964187 12.78114630 9.38963367 3.79004654 15.24360397 5.27092798 2.17268119 15.29427687 5.93065459 4.82399860 16.88657991 0.64439227 0.17695510 2.42621529 0.74100301 0.30868583 10.27768128 2.88447687 2.37468864 6.29324297 2.96623971 1.84193480 12.95383009 1.45151323 2.64674304 2.52576395 1.46875814 2.72366090 9.72715517 4.02163921 4.79926459 6.28100013 3.44421517 4.30615318 13.93821997 4.47973674 3.03892113 4.31775844 4.31660923 3.68214963 11.26568886 2.11706324 4.27239545 4.55941496 1.87593946 3.96053930 12.04939443 2.55189904 0.71328685 8.35220220 1.46477632 0.72188125 14.92654921 0.08340505 1.43866339 7.87971415 8.73437746 2.25574392 15.42173376 0.44175310 5.09899218 2.57529054 0.63772511 5.16482432 10.10863886 2.95125353 7.26048280 6.28910892 3.63239104 6.71184874 13.13039842 1.56248320 7.45986522 2.50370773 1.35047593 7.61258103 9.66018784 4.05656665 9.69745469 6.29069169 3.63851808 9.20849465 13.85719089 4.59099466 7.91575723 4.35307801 4.23280525 8.50858636 11.33556684 2.22235705 9.13944660 4.50718669 1.76409250 8.45175642 12.17968395 2.64684604 5.65475567 8.40204412 0.22680860 6.28753028 7.66556969 9.01930547 5.28174368 15.89431669 5.38392379 9.65426787 2.45359498 5.55520282 0.81078316 10.34840781 7.91223739 1.92802743 6.01402930 7.61139184 1.95914397 13.03194969 6.28553620 2.33640954 2.54175615 6.36658166 3.19261439 9.61538522 8.51294373 4.36385388 6.64819973 8.93137224 4.18810844 13.73057365 9.44877955 3.23773819 4.36017707 9.16950169 3.21019519 11.41730578 6.92645218 3.97820585 4.56292255 6.82775460 4.26155811 12.05741700 7.34094564 0.97882796 8.43504318 6.48791491 1.02747063 15.29854868 4.89956454 1.84076451 7.92183033 3.83240598 1.45938254 15.53767664 5.34721119 4.79373333 2.48187899 5.67529095 5.67096194 10.26804852 7.99725375 6.80777475 5.89550984 8.02559111 7.00368674 13.75914534 6.32564275 7.19928983 2.52386092 6.26554982 8.12358711 9.63228079 8.61514586 9.23336089 6.60172929 8.59171749 9.53720107 13.92681584 9.54610338 8.16156384 4.28925258 9.07396828 8.10289748 11.39115534 7.02883478 8.89157741 4.49464679 6.70030542 8.84998183 12.16917758 7.51064989 6.08996838 8.43386359 6.49453666 5.66125805 15.57263402 5.01576877 6.66898182 7.83503921 3.91553292 5.99632117 15.76383763 5.39465648 3.36254705 16.36888253 5.28241799 2.69783251 13.73014515 8.12375705 7.63678544 16.39171093 1.17258674 3.57678138 15.74945444 1.53637573 6.32605133 14.59588180 7.18085211 4.40458962 17.89461558 4.90441623 5.64184113 17.91855562 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 5.96690483 2.24897970 13.18423125 0.79090680 0.16215484 14.49283281 7.50529081 8.38188857 16.30472325 1.43062433 2.63068537 15.77766418 1.05992896 6.01616616 15.39130495 7.89705700 5.05478951 17.97908759 5.23599342 5.57642576 18.84036923 3.60485165 6.49449983 16.53465328 -------------------------------------------------------------------------------------------------------- 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 426151. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12085. 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 1351 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) : 0.4237065E+04 (-0.2386341E+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 = 46098.13171366 -Hartree energ DENC = -76203.80731393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.98804830 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00791483 eigenvalues EBANDS = -1930.29910698 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4237.06534262 eV energy without entropy = 4237.07325745 energy(sigma->0) = 4237.06798090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4665187E+04 (-0.4566090E+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 = 46098.13171366 -Hartree energ DENC = -76203.80731393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.98804830 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01107001 eigenvalues EBANDS = -6595.50460501 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.12117056 eV energy without entropy = -428.13224057 energy(sigma->0) = -428.12486057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5147634E+03 (-0.5125720E+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 = 46098.13171366 -Hartree energ DENC = -76203.80731393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.98804830 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.17604840 eigenvalues EBANDS = -7110.43300409 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.88459125 eV energy without entropy = -943.06063965 energy(sigma->0) = -942.94327405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1226996E+02 (-0.1222393E+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 = 46098.13171366 -Hartree energ DENC = -76203.80731393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.98804830 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18118782 eigenvalues EBANDS = -7122.70810654 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.15455428 eV energy without entropy = -955.33574210 energy(sigma->0) = -955.21495022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4034003E+00 (-0.4028504E+00) number of electron 560.0000538 magnetization augmentation part 51.8868459 magnetization Broyden mixing: rms(total) = 0.81271E+01 rms(broyden)= 0.81215E+01 rms(prec ) = 0.84397E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46098.13171366 -Hartree energ DENC = -76203.80731393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.98804830 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18064180 eigenvalues EBANDS = -7123.11096086 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.55795462 eV energy without entropy = -955.73859642 energy(sigma->0) = -955.61816855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) : 0.1079816E+03 (-0.4713026E+02) number of electron 560.0000451 magnetization augmentation part 42.2498313 magnetization Broyden mixing: rms(total) = 0.37643E+01 rms(broyden)= 0.37620E+01 rms(prec ) = 0.37980E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1332 1.1332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46098.13171366 -Hartree energ DENC = -77530.98323707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.83369764 PAW double counting = 45905.70296620 -45509.07765054 entropy T*S EENTRO = 0.06861545 eigenvalues EBANDS = -5747.96967384 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.57639750 eV energy without entropy = -847.64501296 energy(sigma->0) = -847.59926932 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) : 0.6167349E+00 (-0.1480349E+01) number of electron 560.0000450 magnetization augmentation part 41.5647371 magnetization Broyden mixing: rms(total) = 0.14815E+01 rms(broyden)= 0.14813E+01 rms(prec ) = 0.15114E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2871 1.2720 1.3022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46098.13171366 -Hartree energ DENC = -77748.86183461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.99026780 PAW double counting = 65512.47191342 -65115.53174961 entropy T*S EENTRO = 0.10426334 eigenvalues EBANDS = -5540.98140757 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.95966259 eV energy without entropy = -847.06392593 energy(sigma->0) = -846.99441704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.3074209E+00 (-0.1950633E+00) number of electron 560.0000455 magnetization augmentation part 41.7841455 magnetization Broyden mixing: rms(total) = 0.60715E+00 rms(broyden)= 0.60705E+00 rms(prec ) = 0.62710E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4732 1.0707 1.0707 2.2783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46098.13171366 -Hartree energ DENC = -77861.80761440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.06332583 PAW double counting = 75964.22787735 -75567.31035432 entropy T*S EENTRO = 0.03107453 eigenvalues EBANDS = -5431.70543530 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.65224166 eV energy without entropy = -846.68331619 energy(sigma->0) = -846.66259984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.7469150E-01 (-0.8388092E-01) number of electron 560.0000452 magnetization augmentation part 41.7091098 magnetization Broyden mixing: rms(total) = 0.15322E+00 rms(broyden)= 0.15302E+00 rms(prec ) = 0.16732E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3782 2.4839 1.1260 1.1260 0.7769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46098.13171366 -Hartree energ DENC = -77980.69242497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.02861699 PAW double counting = 82604.02997274 -82207.65617732 entropy T*S EENTRO = 0.02336938 eigenvalues EBANDS = -5317.15979163 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57755016 eV energy without entropy = -846.60091954 energy(sigma->0) = -846.58533996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3300 total energy-change (2. order) : 0.3801319E-01 (-0.1647159E-01) number of electron 560.0000451 magnetization augmentation part 41.6743908 magnetization Broyden mixing: rms(total) = 0.13218E+00 rms(broyden)= 0.13191E+00 rms(prec ) = 0.14781E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2643 2.5017 1.1913 1.1054 0.7616 0.7616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46098.13171366 -Hartree energ DENC = -78013.72977515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.18445773 PAW double counting = 83281.25177523 -82884.91353578 entropy T*S EENTRO = 0.07710143 eigenvalues EBANDS = -5285.25844509 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.53953697 eV energy without entropy = -846.61663840 energy(sigma->0) = -846.56523745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3426 total energy-change (2. order) : 0.3182630E-01 (-0.7219208E-02) number of electron 560.0000453 magnetization augmentation part 41.6793900 magnetization Broyden mixing: rms(total) = 0.11507E+00 rms(broyden)= 0.11454E+00 rms(prec ) = 0.13559E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1576 2.5157 1.3636 1.0479 0.8307 0.8307 0.3572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46098.13171366 -Hartree energ DENC = -78018.94667518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.30995561 PAW double counting = 83117.41417590 -82721.02851234 entropy T*S EENTRO = 0.11643271 eigenvalues EBANDS = -5280.22197200 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50771067 eV energy without entropy = -846.62414338 energy(sigma->0) = -846.54652157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3822 total energy-change (2. order) : 0.1841465E-01 (-0.9252470E-02) number of electron 560.0000453 magnetization augmentation part 41.6763148 magnetization Broyden mixing: rms(total) = 0.82917E-01 rms(broyden)= 0.82434E-01 rms(prec ) = 0.94934E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0666 2.5412 1.3849 1.0562 0.8148 0.8148 0.4573 0.3967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46098.13171366 -Hartree energ DENC = -78026.97027850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.44093864 PAW double counting = 82961.58436959 -82565.16249288 entropy T*S EENTRO = 0.13009140 eigenvalues EBANDS = -5272.36080893 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48929603 eV energy without entropy = -846.61938743 energy(sigma->0) = -846.53265983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3498 total energy-change (2. order) : 0.2642016E-02 (-0.4997756E-02) number of electron 560.0000451 magnetization augmentation part 41.6737231 magnetization Broyden mixing: rms(total) = 0.55831E-01 rms(broyden)= 0.55393E-01 rms(prec ) = 0.73508E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1097 2.5281 1.8640 0.9330 0.9330 0.9621 0.9621 0.3477 0.3477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46098.13171366 -Hartree energ DENC = -78035.95343071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54726092 PAW double counting = 82916.70811720 -82520.26636802 entropy T*S EENTRO = 0.13497649 eigenvalues EBANDS = -5263.50609455 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48665401 eV energy without entropy = -846.62163050 energy(sigma->0) = -846.53164618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3318 total energy-change (2. order) :-0.3308167E-03 (-0.7583037E-02) number of electron 560.0000452 magnetization augmentation part 41.6753709 magnetization Broyden mixing: rms(total) = 0.95980E-01 rms(broyden)= 0.95360E-01 rms(prec ) = 0.11850E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9936 2.5549 1.6556 1.0105 1.0105 1.0327 0.7342 0.3813 0.3813 0.1814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46098.13171366 -Hartree energ DENC = -78047.83079246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.66230516 PAW double counting = 82661.02959311 -82264.53278840 entropy T*S EENTRO = 0.14004643 eigenvalues EBANDS = -5251.80423332 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48698483 eV energy without entropy = -846.62703126 energy(sigma->0) = -846.53366697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3462 total energy-change (2. order) : 0.1168811E-01 (-0.3324506E-02) number of electron 560.0000452 magnetization augmentation part 41.6730574 magnetization Broyden mixing: rms(total) = 0.27751E-01 rms(broyden)= 0.27220E-01 rms(prec ) = 0.37722E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0432 2.5736 2.1147 1.0249 1.0249 0.9481 0.9481 0.8330 0.3561 0.3561 0.2526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46098.13171366 -Hartree energ DENC = -78049.33059056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.67417518 PAW double counting = 82704.58710903 -82308.09432688 entropy T*S EENTRO = 0.13938425 eigenvalues EBANDS = -5250.29993239 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47529672 eV energy without entropy = -846.61468097 energy(sigma->0) = -846.52175813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3030 total energy-change (2. order) : 0.2732848E-03 (-0.1110055E-02) number of electron 560.0000452 magnetization augmentation part 41.6739862 magnetization Broyden mixing: rms(total) = 0.23138E-01 rms(broyden)= 0.23078E-01 rms(prec ) = 0.32401E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0356 2.5553 2.4004 1.0425 1.0425 1.0276 1.0276 0.7260 0.5712 0.3812 0.3812 0.2362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46098.13171366 -Hartree energ DENC = -78063.91367852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76282069 PAW double counting = 82530.96678955 -82134.42628743 entropy T*S EENTRO = 0.14271057 eigenvalues EBANDS = -5235.85626294 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47502343 eV energy without entropy = -846.61773400 energy(sigma->0) = -846.52259362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3300 total energy-change (2. order) :-0.1353139E-03 (-0.5433547E-03) number of electron 560.0000452 magnetization augmentation part 41.6725875 magnetization Broyden mixing: rms(total) = 0.19960E-01 rms(broyden)= 0.19912E-01 rms(prec ) = 0.27588E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0314 2.5887 2.5731 1.0851 1.0851 1.0852 1.0852 0.8374 0.5481 0.5481 0.3500 0.3500 0.2406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46098.13171366 -Hartree energ DENC = -78071.71145197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79897838 PAW double counting = 82475.18896030 -82078.63233132 entropy T*S EENTRO = 0.14491069 eigenvalues EBANDS = -5228.11310948 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47515875 eV energy without entropy = -846.62006944 energy(sigma->0) = -846.52346231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3300 total energy-change (2. order) :-0.1111815E-02 (-0.3396640E-03) number of electron 560.0000452 magnetization augmentation part 41.6742125 magnetization Broyden mixing: rms(total) = 0.24058E-01 rms(broyden)= 0.24011E-01 rms(prec ) = 0.30365E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0665 2.7749 2.6072 1.3588 1.3588 1.0996 1.0996 0.8117 0.8117 0.5755 0.3777 0.3777 0.3721 0.2390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46098.13171366 -Hartree energ DENC = -78078.10425442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82218064 PAW double counting = 82444.95390174 -82048.38313614 entropy T*S EENTRO = 0.14492063 eigenvalues EBANDS = -5221.75876766 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47627056 eV energy without entropy = -846.62119119 energy(sigma->0) = -846.52457744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) :-0.2281986E-02 (-0.6002857E-03) number of electron 560.0000452 magnetization augmentation part 41.6732428 magnetization Broyden mixing: rms(total) = 0.16516E-01 rms(broyden)= 0.16344E-01 rms(prec ) = 0.19781E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0831 3.0058 2.5312 2.0387 1.0620 1.0620 0.9813 0.9603 0.9603 0.6352 0.6352 0.3657 0.3657 0.2390 0.3215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46098.13171366 -Hartree energ DENC = -78088.48983598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85305818 PAW double counting = 82452.01514059 -82055.43612739 entropy T*S EENTRO = 0.14700027 eigenvalues EBANDS = -5211.41667286 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47855255 eV energy without entropy = -846.62555282 energy(sigma->0) = -846.52755264 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.3198686E-02 (-0.2537709E-03) number of electron 560.0000451 magnetization augmentation part 41.6729044 magnetization Broyden mixing: rms(total) = 0.19201E-01 rms(broyden)= 0.19082E-01 rms(prec ) = 0.23852E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0889 3.3023 2.5895 1.8738 1.2059 1.2059 1.0039 1.0039 1.0041 0.6745 0.6745 0.3948 0.3948 0.3829 0.3829 0.2393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46098.13171366 -Hartree energ DENC = -78095.59744184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87486525 PAW double counting = 82487.30379716 -82090.72548534 entropy T*S EENTRO = 0.14794463 eigenvalues EBANDS = -5204.33431573 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48175123 eV energy without entropy = -846.62969586 energy(sigma->0) = -846.53106611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1084990E-02 (-0.1532073E-03) number of electron 560.0000452 magnetization augmentation part 41.6728100 magnetization Broyden mixing: rms(total) = 0.98182E-02 rms(broyden)= 0.97622E-02 rms(prec ) = 0.11789E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1168 3.8516 2.6150 1.7769 1.3817 1.3817 1.0250 1.0250 1.0321 0.7316 0.7316 0.5040 0.5040 0.3684 0.3684 0.2394 0.3325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46098.13171366 -Hartree energ DENC = -78098.53091248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88891614 PAW double counting = 82484.02247468 -82087.44465738 entropy T*S EENTRO = 0.14877867 eigenvalues EBANDS = -5201.41632050 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48283622 eV energy without entropy = -846.63161489 energy(sigma->0) = -846.53242911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3354 total energy-change (2. order) :-0.2290057E-02 (-0.1498313E-03) number of electron 560.0000452 magnetization augmentation part 41.6713892 magnetization Broyden mixing: rms(total) = 0.11392E-01 rms(broyden)= 0.11277E-01 rms(prec ) = 0.14926E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1419 4.3421 2.6129 2.0724 1.2093 1.2093 1.1296 1.0818 1.0818 0.7685 0.7685 0.6596 0.6596 0.4902 0.3738 0.3738 0.2394 0.3395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46098.13171366 -Hartree energ DENC = -78101.83193996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90336056 PAW double counting = 82487.84549588 -82091.27053536 entropy T*S EENTRO = 0.14859354 eigenvalues EBANDS = -5198.12898558 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48512628 eV energy without entropy = -846.63371982 energy(sigma->0) = -846.53465746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3273 total energy-change (2. order) :-0.8554851E-03 (-0.6674074E-04) number of electron 560.0000452 magnetization augmentation part 41.6717061 magnetization Broyden mixing: rms(total) = 0.46242E-02 rms(broyden)= 0.45942E-02 rms(prec ) = 0.57004E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1644 4.7428 2.6190 2.2421 1.3558 1.1917 1.1917 1.0820 1.0820 0.7397 0.7397 0.7685 0.7685 0.5567 0.5567 0.3724 0.3724 0.2394 0.3383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46098.13171366 -Hartree energ DENC = -78103.47932480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89942605 PAW double counting = 82500.23882076 -82103.66386387 entropy T*S EENTRO = 0.14837373 eigenvalues EBANDS = -5196.47829828 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48598177 eV energy without entropy = -846.63435550 energy(sigma->0) = -846.53543968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.9692922E-03 (-0.1815519E-04) number of electron 560.0000452 magnetization augmentation part 41.6720903 magnetization Broyden mixing: rms(total) = 0.39930E-02 rms(broyden)= 0.39799E-02 rms(prec ) = 0.47798E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2163 5.5224 2.6840 2.4072 1.5778 1.2400 1.2400 1.0485 1.0485 0.7745 0.7745 0.8480 0.7711 0.7711 0.5401 0.5401 0.2394 0.3723 0.3723 0.3381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46098.13171366 -Hartree energ DENC = -78104.85188265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89984158 PAW double counting = 82508.25176905 -82111.67889613 entropy T*S EENTRO = 0.14828934 eigenvalues EBANDS = -5195.10495690 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48695106 eV energy without entropy = -846.63524040 energy(sigma->0) = -846.53638084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2346 total energy-change (2. order) :-0.5523965E-03 (-0.6425502E-05) number of electron 560.0000452 magnetization augmentation part 41.6719944 magnetization Broyden mixing: rms(total) = 0.21007E-02 rms(broyden)= 0.20879E-02 rms(prec ) = 0.24609E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2804 6.3868 2.7766 2.5579 1.5775 1.2172 1.2172 1.2115 1.2115 1.0828 0.8636 0.8636 0.7716 0.7716 0.6336 0.6336 0.5098 0.2394 0.3725 0.3725 0.3382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46098.13171366 -Hartree energ DENC = -78105.80672395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90071063 PAW double counting = 82510.77702629 -82114.20579093 entropy T*S EENTRO = 0.14836111 eigenvalues EBANDS = -5194.14997125 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48750345 eV energy without entropy = -846.63586457 energy(sigma->0) = -846.53695716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2463 total energy-change (2. order) :-0.4280940E-03 (-0.3506594E-05) number of electron 560.0000452 magnetization augmentation part 41.6719164 magnetization Broyden mixing: rms(total) = 0.10678E-02 rms(broyden)= 0.10530E-02 rms(prec ) = 0.12962E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3370 6.9779 2.9670 2.4837 2.1772 1.6974 1.1928 1.1928 1.0587 1.0587 0.9030 0.9030 0.7820 0.7820 0.7349 0.7349 0.5928 0.5166 0.2394 0.3725 0.3725 0.3382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46098.13171366 -Hartree energ DENC = -78106.51702964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90127765 PAW double counting = 82511.74771445 -82115.17744251 entropy T*S EENTRO = 0.14841127 eigenvalues EBANDS = -5193.43974741 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48793155 eV energy without entropy = -846.63634282 energy(sigma->0) = -846.53740197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.1917188E-03 (-0.1247843E-05) number of electron 560.0000452 magnetization augmentation part 41.6720255 magnetization Broyden mixing: rms(total) = 0.92673E-03 rms(broyden)= 0.92231E-03 rms(prec ) = 0.11618E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3536 7.3734 3.1927 2.5604 2.2176 1.5877 1.2067 1.2067 1.0349 1.0349 1.0636 1.0636 0.7702 0.7702 0.7870 0.7870 0.6751 0.6100 0.5157 0.2394 0.3725 0.3725 0.3382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46098.13171366 -Hartree energ DENC = -78106.71222246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89944765 PAW double counting = 82510.09883248 -82113.52830395 entropy T*S EENTRO = 0.14836293 eigenvalues EBANDS = -5193.24312457 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48812327 eV energy without entropy = -846.63648620 energy(sigma->0) = -846.53757758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.4861474E-04 (-0.7423858E-06) number of electron 560.0000452 magnetization augmentation part 41.6720708 magnetization Broyden mixing: rms(total) = 0.72349E-03 rms(broyden)= 0.72288E-03 rms(prec ) = 0.86377E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3425 7.4370 3.1529 2.5680 1.9803 1.9803 1.2585 1.2585 1.0552 1.0552 1.0735 1.0735 0.7685 0.7685 0.7944 0.7944 0.7151 0.7151 0.5885 0.5172 0.2394 0.3725 0.3725 0.3382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46098.13171366 -Hartree energ DENC = -78106.72638339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89928584 PAW double counting = 82510.22303320 -82113.65237719 entropy T*S EENTRO = 0.14830308 eigenvalues EBANDS = -5193.22891806 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48817188 eV energy without entropy = -846.63647496 energy(sigma->0) = -846.53760624 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.1499276E-04 (-0.2465985E-06) number of electron 560.0000452 magnetization augmentation part 41.6720652 magnetization Broyden mixing: rms(total) = 0.60920E-03 rms(broyden)= 0.60900E-03 rms(prec ) = 0.74697E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3993 7.7194 3.4170 2.6474 2.2330 2.2330 1.3850 1.3850 1.1420 1.1420 1.0770 1.0770 0.8910 0.8910 0.7795 0.7795 0.7990 0.7990 0.7460 0.6018 0.5165 0.2394 0.3725 0.3725 0.3382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46098.13171366 -Hartree energ DENC = -78106.70157078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89926665 PAW double counting = 82510.23840408 -82113.66760663 entropy T*S EENTRO = 0.14827235 eigenvalues EBANDS = -5193.25383719 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48818688 eV energy without entropy = -846.63645923 energy(sigma->0) = -846.53761099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1923 total energy-change (2. order) :-0.3128946E-04 (-0.3415780E-06) number of electron 560.0000452 magnetization augmentation part 41.6720293 magnetization Broyden mixing: rms(total) = 0.19388E-03 rms(broyden)= 0.18593E-03 rms(prec ) = 0.22205E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3941 7.8905 3.5818 2.6464 2.5082 1.7410 1.4640 1.4640 1.1913 1.1913 1.1007 1.1007 0.7788 0.7788 0.9664 0.8700 0.8700 0.7824 0.7824 0.7028 0.6029 0.5165 0.2394 0.3725 0.3725 0.3382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46098.13171366 -Hartree energ DENC = -78106.70357002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89984043 PAW double counting = 82510.09469665 -82113.52385323 entropy T*S EENTRO = 0.14824254 eigenvalues EBANDS = -5193.25245919 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48821816 eV energy without entropy = -846.63646071 energy(sigma->0) = -846.53763235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.5616428E-05 (-0.1707973E-06) number of electron 560.0000452 magnetization augmentation part 41.6720293 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46098.13171366 -Hartree energ DENC = -78106.70942560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90010212 PAW double counting = 82509.83597500 -82113.26513155 entropy T*S EENTRO = 0.14824083 eigenvalues EBANDS = -5193.24686923 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48822378 eV energy without entropy = -846.63646461 energy(sigma->0) = -846.53763739 -------------------------------------------------------------------------------------------------------- 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 57524.81348 57551.07676-68977.94730 14.01363 291.59354 -176.53202 Hartree 67640.39849 67310.03280-56843.57399 31.89525 287.35051 -65.23213 E(xc) -2611.24034 -2609.33848 -2610.92206 0.83447 -0.12178 -0.42398 Local ************************117932.12471 -21.57829 -581.88102 200.11604 n-local -802.68022 -794.95914 -778.10299 -8.95770 -1.01085 -3.16062 augment 337.14245 331.07246 328.67378 -0.40888 0.33635 2.93898 Kinetic 10561.95373 10464.48849 10424.95092 -8.37357 3.87440 44.47669 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.2800620 -25.3431371 -41.1997482 7.4249071 0.1411548 2.1829650 in kB -11.0053368 -18.2531825 -29.6737740 5.3477272 0.1016656 1.5722623 external PRESSURE = -19.6440978 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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----------------------------------------------------------------------------------- 1.19571 1.27654 9.04834 -0.042478 0.026758 0.023411 3.58959 1.21708 7.20073 -0.064220 -0.051427 0.024050 2.95590 0.87703 14.28210 0.021839 -0.093274 -0.111164 0.92656 3.88259 3.51145 -0.026276 -0.002566 0.084609 0.85831 3.73111 10.84176 -0.206718 0.309489 -0.654283 3.37277 3.62283 5.36114 0.017704 0.009507 0.071549 3.32917 3.41405 12.57800 -0.079277 -0.062674 0.147169 1.20356 6.15965 8.95365 -0.046967 -0.137272 0.102557 3.64701 6.09212 7.18926 0.029637 0.016651 0.110970 3.08017 5.82150 14.38126 -0.095141 -0.078205 0.087909 1.05408 8.74028 3.43899 0.014575 0.000797 0.094347 0.80825 8.54511 10.86511 0.203837 -0.065422 -0.058991 3.45220 8.50379 5.35799 -0.002475 -0.043357 0.092318 3.31289 8.20195 12.61917 -0.015751 0.117237 -0.023666 6.03615 1.69686 9.06506 0.067929 -0.098560 -0.227272 8.42030 0.97298 7.22532 0.072417 -0.000058 -0.003094 7.89824 1.20532 14.46465 0.039231 -0.014227 0.012404 5.76205 3.60490 3.48479 0.012057 0.021005 0.080829 5.79472 4.14746 10.80471 -0.163580 0.887726 -0.308817 8.20043 3.39586 5.38124 0.033847 -0.001478 0.098473 8.11444 3.44892 12.56078 -0.040754 -0.015074 0.009672 6.10805 6.62384 9.02796 -0.048864 -0.061937 0.105104 8.48264 5.90085 7.15209 -0.006002 0.032457 0.088152 7.92185 6.41615 15.31588 -0.081524 -0.059529 -0.025030 5.83325 8.48218 3.46283 0.000130 0.014458 0.088006 5.69748 9.02149 10.85720 0.344662 -0.666188 0.517335 8.29882 8.29484 5.30974 0.011088 -0.015945 0.128290 8.13383 8.33964 12.78115 0.002840 0.079999 -0.071255 9.38963 3.79005 15.24360 -0.033848 -0.066551 0.043745 5.27093 2.17268 15.29428 -0.003595 0.014800 0.031341 5.93065 4.82400 16.88658 -0.019714 0.024515 -0.017549 0.64439 0.17696 2.42622 -0.011152 -0.009269 -0.033558 0.74100 0.30869 10.27768 -0.115155 0.016217 -0.089729 2.88448 2.37469 6.29324 -0.004807 0.040914 -0.020388 2.96624 1.84193 12.95383 0.013782 0.024649 -0.035837 1.45151 2.64674 2.52576 0.006089 0.007164 -0.042159 1.46876 2.72366 9.72716 -0.024176 -0.084109 -0.035392 4.02164 4.79926 6.28100 0.009526 -0.110220 -0.059648 3.44422 4.30615 13.93822 -0.023044 0.052177 0.022805 4.47974 3.03892 4.31776 0.055576 -0.021957 -0.050793 4.31661 3.68215 11.26569 -0.450978 -0.654418 1.217990 2.11706 4.27240 4.55941 -0.071295 0.018347 -0.054410 1.87594 3.96054 12.04939 0.002252 -0.013700 -0.019168 2.55190 0.71329 8.35220 0.039808 0.001525 -0.026346 1.46478 0.72188 14.92655 0.012079 -0.011143 -0.006059 0.08341 1.43866 7.87971 -0.019471 0.027236 -0.036802 8.73438 2.25574 15.42173 0.021399 0.105363 -0.013502 0.44175 5.09899 2.57529 0.004478 -0.002606 -0.019748 0.63773 5.16482 10.10864 -0.232445 0.109849 -0.332311 2.95125 7.26048 6.28911 -0.023581 0.083365 -0.068657 3.63239 6.71185 13.13040 -0.031048 -0.033103 -0.090789 1.56248 7.45987 2.50371 0.002099 -0.013212 -0.034463 1.35048 7.61258 9.66019 -0.028942 0.088523 0.055291 4.05657 9.69745 6.29069 0.017325 -0.061889 -0.042666 3.63852 9.20849 13.85719 -0.056890 0.041394 0.047076 4.59099 7.91576 4.35308 0.061601 0.007852 -0.044203 4.23281 8.50859 11.33557 0.379793 0.240714 -0.498203 2.22236 9.13945 4.50719 -0.068689 0.020613 -0.056448 1.76409 8.45176 12.17968 0.012888 0.044136 0.018402 2.64685 5.65476 8.40204 0.024256 0.019749 -0.053518 0.22681 6.28753 7.66557 0.006625 0.043712 -0.052594 9.01931 5.28174 15.89432 0.136357 0.008228 -0.029282 5.38392 9.65427 2.45359 0.028086 -0.019341 -0.029456 5.55520 0.81078 10.34841 0.080198 -0.038550 0.243476 7.91224 1.92803 6.01403 -0.024484 0.063709 -0.028414 7.61139 1.95914 13.03195 -0.021405 0.016015 0.006764 6.28554 2.33641 2.54176 -0.007047 -0.006340 -0.033968 6.36658 3.19261 9.61539 0.055799 -0.043427 0.205847 8.51294 4.36385 6.64820 -0.007384 -0.108815 -0.088965 8.93137 4.18811 13.73057 -0.007657 0.041033 0.019577 9.44878 3.23774 4.36018 0.093888 -0.017119 -0.078177 9.16950 3.21020 11.41731 1.142949 -0.309002 -1.797081 6.92645 3.97821 4.56292 -0.072273 0.021484 -0.051962 6.82775 4.26156 12.05742 0.011481 -0.000300 0.005839 7.34095 0.97883 8.43504 -0.103989 0.033986 0.069103 6.48791 1.02747 15.29855 0.073827 -0.137864 -0.013595 4.89956 1.84076 7.92183 0.040042 0.017476 0.055810 3.83241 1.45938 15.53768 -0.112885 -0.003762 0.013564 5.34721 4.79373 2.48188 0.013490 0.008647 -0.047994 5.67529 5.67096 10.26805 -0.194017 0.016886 -0.309674 7.99725 6.80777 5.89551 -0.019735 0.074631 -0.068916 8.02559 7.00369 13.75915 0.012694 0.011218 -0.027947 6.32564 7.19929 2.52386 0.009160 0.001097 -0.031218 6.26555 8.12359 9.63228 -0.016651 0.113267 -0.059687 8.61515 9.23336 6.60173 0.005286 -0.073581 -0.061505 8.59172 9.53720 13.92682 -0.042482 0.016877 0.009162 9.54610 8.16156 4.28925 0.094740 -0.005589 -0.074767 9.07397 8.10290 11.39116 -0.997557 0.230119 2.055660 7.02883 8.89158 4.49465 -0.086783 0.052616 -0.077668 6.70031 8.84998 12.16918 0.065477 -0.022299 0.049655 7.51065 6.08997 8.43386 -0.004778 -0.016514 -0.025313 6.49454 5.66126 15.57263 -0.021868 -0.016162 0.043781 5.01577 6.66898 7.83504 -0.032675 0.013974 -0.079997 3.91553 5.99632 15.76384 -0.047844 0.054430 -0.049742 5.39466 3.36255 16.36888 0.085586 0.122821 0.125310 5.28242 2.69783 13.73015 -0.054838 0.054204 -0.051944 8.12376 7.63679 16.39171 0.061168 0.090596 0.070287 1.17259 3.57678 15.74945 0.034721 0.003441 0.005148 1.53638 6.32605 14.59588 -0.003917 -0.035289 -0.022380 7.18085 4.40459 17.89462 0.121027 -0.039475 0.030864 4.90442 5.64184 17.91856 0.320880 -0.187637 0.399011 0.95210 1.12076 2.52247 -0.001206 -0.003850 0.005052 1.89314 2.93082 1.70904 0.006553 -0.012201 0.018470 0.88183 5.99330 2.57623 -0.000835 -0.007799 0.010470 1.99364 7.70856 1.66965 0.000875 -0.009800 0.033908 5.71907 0.84666 2.54068 0.000839 -0.013300 -0.012686 6.66177 2.60193 1.68657 0.001300 -0.006368 0.023361 5.72170 5.71592 2.54705 0.005241 -0.006588 0.007816 6.71525 7.45201 1.67072 0.007383 -0.012656 0.030276 5.96690 2.24898 13.18423 0.005196 0.023948 0.004750 0.79091 0.16215 14.49283 -0.025908 0.004419 0.003954 7.50529 8.38189 16.30472 0.034831 0.041418 0.048686 1.43062 2.63069 15.77766 -0.013200 0.056413 -0.000589 1.05993 6.01617 15.39130 0.020383 0.027190 -0.068451 7.89706 5.05479 17.97909 0.081164 -0.035019 -0.012729 5.23599 5.57643 18.84037 -0.112004 -0.015542 -0.401412 3.60485 6.49450 16.53465 -0.019713 -0.015476 -0.045375 ----------------------------------------------------------------------------------- total drift: 0.049810 -0.014567 0.081691 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.4882237809 eV energy without entropy= -846.6364646134 energy(sigma->0) = -846.53763739 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.630 0.984 0.501 2.116 4 0.627 0.982 0.504 2.113 5 0.624 0.997 0.530 2.151 6 0.619 0.975 0.509 2.103 7 0.607 0.932 0.476 2.015 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.631 0.993 0.508 2.132 11 0.627 0.983 0.505 2.115 12 0.621 0.984 0.518 2.122 13 0.619 0.974 0.508 2.102 14 0.628 1.001 0.530 2.159 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.948 0.473 2.041 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 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 0.618 0.937 0.462 2.017 25 0.629 0.983 0.501 2.112 26 0.615 0.967 0.503 2.085 27 0.617 0.981 0.519 2.116 28 0.597 0.882 0.424 1.903 29 0.622 0.953 0.472 2.047 30 0.625 0.975 0.496 2.096 31 0.616 0.934 0.458 2.009 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 2.973 0.006 4.215 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 2.999 0.006 4.243 40 1.235 2.990 0.006 4.230 41 1.234 2.980 0.005 4.219 42 1.234 2.991 0.005 4.230 43 1.238 3.003 0.006 4.248 44 1.235 2.992 0.006 4.232 45 1.239 2.970 0.010 4.219 46 1.230 3.006 0.005 4.241 47 1.237 2.959 0.006 4.202 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 2.994 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 2.984 0.007 4.232 56 1.235 2.990 0.006 4.231 57 1.232 3.007 0.005 4.244 58 1.234 2.992 0.005 4.231 59 1.234 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 2.953 0.006 4.200 63 1.239 2.972 0.009 4.220 64 1.235 2.993 0.006 4.233 65 1.233 2.998 0.006 4.237 66 1.243 2.989 0.007 4.238 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.231 69 1.233 3.002 0.005 4.240 70 1.242 2.999 0.007 4.247 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 2.955 0.007 4.202 77 1.231 3.006 0.005 4.241 78 1.243 2.975 0.007 4.225 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 2.963 0.004 4.196 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 4.184 87 1.229 3.008 0.004 4.242 88 1.238 2.953 0.005 4.197 89 1.233 2.993 0.005 4.232 90 1.229 2.981 0.004 4.214 91 1.231 3.009 0.005 4.245 92 1.239 2.971 0.006 4.216 93 1.230 3.008 0.005 4.243 94 1.240 2.985 0.010 4.235 95 1.228 3.001 0.004 4.233 96 1.246 2.979 0.011 4.235 97 1.244 2.955 0.011 4.210 98 1.246 2.956 0.011 4.213 99 1.244 2.959 0.010 4.214 100 1.245 2.952 0.011 4.208 101 1.249 2.936 0.011 4.196 102 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 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.156 115 0.153 0.006 0.000 0.160 116 0.152 0.005 0.000 0.158 117 0.151 0.006 0.000 0.158 -------------------------------------------------- tot 108.13 239.30 16.11 363.55 total amount of memory used by VASP MPI-rank0 426151. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12085. 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): 1066.783 User time (sec): 853.136 System time (sec): 213.647 Elapsed time (sec): 1067.465 Maximum memory used (kb): 946532. Average memory used (kb): N/A Minor page faults: 332366 Major page faults: 0 Voluntary context switches: 25648