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 08:15:08 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 0.124 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.369 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.304 0.090 0.610- 55 1.62 45 1.63 78 1.63 35 1.64 4 0.096 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.089 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.347 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.343 0.350 0.537- 39 1.63 43 1.64 35 1.66 41 1.67 8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.375 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.319 0.596 0.615- 39 1.62 51 1.63 99 1.64 94 1.64 11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.084 0.876 0.464- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.341 0.841 0.539- 51 1.61 57 1.61 59 1.63 55 1.63 15 0.620 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.865 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.811 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.592 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.596 0.425 0.461- 41 1.62 80 1.62 68 1.63 74 1.63 20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.834 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64 22 0.628 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.871 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.812 0.657 0.653- 92 1.64 97 1.64 82 1.66 62 1.68 25 0.600 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.586 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.67 27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.836 0.855 0.546- 90 1.64 82 1.65 88 1.69 86 1.72 29 0.964 0.388 0.651- 70 1.63 98 1.63 62 1.66 47 1.67 30 0.541 0.224 0.652- 95 1.62 78 1.62 96 1.65 76 1.67 31 0.593 0.505 0.720- 95 1.65 100 1.68 92 1.68 101 1.68 32 0.067 0.018 0.103- 102 1.00 11 1.61 33 0.077 0.031 0.439- 12 1.62 1 1.63 34 0.297 0.243 0.269- 2 1.63 6 1.63 35 0.304 0.189 0.553- 3 1.64 7 1.66 36 0.150 0.271 0.108- 103 0.97 4 1.67 37 0.152 0.279 0.415- 1 1.62 5 1.62 38 0.414 0.492 0.268- 9 1.62 6 1.63 39 0.356 0.441 0.596- 10 1.62 7 1.63 40 0.461 0.311 0.184- 6 1.63 18 1.63 41 0.444 0.377 0.481- 19 1.62 7 1.67 42 0.218 0.438 0.195- 6 1.63 4 1.63 43 0.194 0.407 0.514- 5 1.60 7 1.64 44 0.263 0.073 0.356- 1 1.63 2 1.63 45 0.152 0.073 0.637- 111 0.98 3 1.63 46 0.009 0.147 0.336- 16 1.62 1 1.62 47 0.896 0.231 0.658- 17 1.65 29 1.67 48 0.046 0.523 0.110- 104 1.00 4 1.61 49 0.066 0.530 0.431- 5 1.63 8 1.63 50 0.304 0.745 0.268- 9 1.63 13 1.63 51 0.376 0.689 0.562- 14 1.61 10 1.63 52 0.161 0.765 0.107- 105 0.97 11 1.67 53 0.140 0.781 0.412- 12 1.62 8 1.62 54 0.417 0.995 0.268- 2 1.63 13 1.63 55 0.374 0.945 0.592- 3 1.62 14 1.63 56 0.472 0.812 0.186- 13 1.63 25 1.63 57 0.435 0.873 0.484- 14 1.61 26 1.62 58 0.229 0.937 0.192- 13 1.62 11 1.63 59 0.182 0.865 0.520- 12 1.63 14 1.63 60 0.273 0.580 0.359- 8 1.63 9 1.63 61 0.024 0.645 0.327- 23 1.62 8 1.62 62 0.921 0.539 0.678- 29 1.66 24 1.68 63 0.553 0.990 0.105- 106 1.00 25 1.61 64 0.571 0.083 0.442- 26 1.62 15 1.63 65 0.813 0.197 0.257- 16 1.62 20 1.62 66 0.782 0.201 0.556- 17 1.64 21 1.64 67 0.646 0.239 0.108- 107 0.97 18 1.67 68 0.654 0.327 0.410- 15 1.63 19 1.63 69 0.875 0.447 0.284- 23 1.62 20 1.62 70 0.918 0.429 0.586- 21 1.61 29 1.63 71 0.971 0.332 0.186- 20 1.62 4 1.62 72 0.942 0.329 0.487- 21 1.58 5 1.63 73 0.712 0.408 0.195- 20 1.62 18 1.63 74 0.702 0.437 0.515- 21 1.60 19 1.63 75 0.754 0.100 0.360- 15 1.62 16 1.62 76 0.666 0.107 0.653- 17 1.65 30 1.67 77 0.504 0.188 0.338- 15 1.62 2 1.62 78 0.394 0.150 0.663- 30 1.62 3 1.63 79 0.550 0.491 0.106- 108 1.00 18 1.61 80 0.583 0.581 0.438- 19 1.62 22 1.62 81 0.822 0.698 0.252- 23 1.62 27 1.63 82 0.827 0.717 0.587- 28 1.65 24 1.66 83 0.650 0.738 0.108- 109 0.97 25 1.66 84 0.644 0.833 0.411- 26 1.62 22 1.62 85 0.885 0.947 0.282- 16 1.62 27 1.63 86 0.884 0.979 0.594- 17 1.66 28 1.72 87 0.981 0.837 0.183- 27 1.62 11 1.62 88 0.932 0.831 0.486- 12 1.63 28 1.69 89 0.722 0.912 0.192- 27 1.62 25 1.63 90 0.689 0.908 0.519- 28 1.64 26 1.67 91 0.772 0.624 0.360- 22 1.61 23 1.62 92 0.662 0.586 0.663- 24 1.64 31 1.68 93 0.516 0.684 0.334- 22 1.62 9 1.62 94 0.405 0.611 0.675- 117 0.96 10 1.64 95 0.547 0.351 0.697- 30 1.62 31 1.65 96 0.542 0.275 0.585- 110 0.98 30 1.65 97 0.831 0.781 0.699- 112 0.97 24 1.64 98 0.121 0.367 0.673- 113 0.98 29 1.63 99 0.162 0.649 0.625- 114 0.98 10 1.64 100 0.717 0.465 0.766- 115 0.97 31 1.68 101 0.490 0.588 0.765- 116 0.94 31 1.68 102 0.099 0.114 0.108- 32 1.00 103 0.195 0.300 0.073- 36 0.97 104 0.091 0.615 0.110- 48 1.00 105 0.206 0.791 0.071- 52 0.97 106 0.588 0.086 0.108- 63 1.00 107 0.685 0.266 0.072- 67 0.97 108 0.588 0.586 0.109- 79 1.00 109 0.690 0.764 0.071- 83 0.97 110 0.613 0.229 0.562- 96 0.98 111 0.081 0.016 0.619- 45 0.98 112 0.769 0.859 0.695- 97 0.97 113 0.148 0.270 0.674- 98 0.98 114 0.111 0.616 0.659- 99 0.98 115 0.795 0.527 0.768- 100 0.97 116 0.523 0.586 0.803- 101 0.94 117 0.374 0.657 0.709- 94 0.96 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) 0.123625020 0.130482210 0.386154560 0.369294170 0.124380760 0.307290300 0.304393000 0.089951490 0.609714980 0.096004230 0.397925680 0.149815050 0.089000070 0.382379780 0.462705950 0.347043490 0.371267680 0.228768240 0.342730050 0.350343310 0.537307020 0.124430330 0.631606670 0.382112690 0.375187010 0.624676660 0.306800810 0.319144280 0.596186500 0.614803840 0.109090890 0.896440360 0.146722060 0.083862180 0.876411890 0.463702690 0.355194920 0.872171410 0.228633580 0.341341950 0.840976550 0.538973650 0.620370310 0.173617620 0.386868490 0.865041150 0.099330540 0.308339930 0.810868280 0.123110490 0.617218570 0.592240810 0.369427990 0.148677110 0.595593870 0.425107410 0.461124310 0.842476520 0.347975970 0.229625940 0.833777850 0.353549050 0.536206100 0.627749010 0.679243450 0.385284490 0.871438600 0.605047320 0.305213990 0.811880320 0.657194420 0.652902200 0.599547400 0.869953600 0.147739500 0.585614060 0.925299620 0.463364780 0.852574110 0.850727590 0.226574330 0.836388140 0.854598350 0.545534960 0.963512440 0.388148050 0.650805330 0.540803860 0.224169160 0.651904560 0.592956720 0.504977930 0.719596290 0.067046850 0.017639020 0.103492190 0.076961420 0.031157740 0.438628490 0.296933040 0.243178980 0.268554530 0.303584340 0.189075990 0.553217150 0.149876740 0.271098260 0.107741380 0.151646480 0.278991870 0.415129530 0.413633060 0.491998390 0.268031950 0.355890150 0.440942540 0.595693790 0.460644810 0.311345100 0.184231860 0.443904030 0.377355710 0.480801150 0.218178070 0.437929030 0.194546860 0.194152140 0.407258070 0.513998970 0.262802610 0.072679470 0.356440280 0.151790010 0.072667160 0.637049820 0.009476160 0.147120430 0.336272340 0.896050660 0.231249290 0.658311990 0.046251230 0.522757600 0.109855400 0.066362640 0.529513550 0.431412990 0.303785920 0.744578170 0.268378070 0.376437250 0.689479190 0.562336470 0.161264910 0.765039570 0.106799920 0.139507900 0.780711860 0.412271060 0.417217450 0.994669700 0.268445630 0.373551590 0.945216030 0.591784300 0.472062530 0.811824980 0.185739460 0.435303740 0.872663410 0.483783860 0.228983730 0.937404740 0.192317520 0.182443870 0.865283290 0.519575290 0.272546440 0.579792210 0.358567760 0.024192790 0.644730000 0.327131680 0.920891550 0.539221500 0.678403230 0.553436000 0.990237700 0.104660880 0.571013320 0.082684920 0.441647420 0.812901370 0.197340870 0.256636420 0.782485820 0.200547190 0.556192320 0.645962970 0.239250630 0.108424000 0.654280170 0.327117700 0.410358680 0.874548190 0.447314850 0.283705700 0.918172590 0.429367090 0.586156620 0.970587300 0.331748480 0.186042480 0.941926720 0.328921910 0.487272850 0.711736260 0.407738150 0.194696580 0.702055650 0.436975590 0.514625610 0.754273190 0.099930330 0.359976310 0.665641500 0.106910100 0.652689080 0.503729170 0.188385610 0.338070050 0.394098470 0.149603060 0.662957060 0.549668410 0.491430750 0.105868170 0.583337230 0.581455360 0.438217320 0.821626080 0.698119510 0.251577470 0.826679660 0.717397760 0.586879710 0.650078860 0.738298310 0.107660150 0.643911890 0.833153290 0.411079860 0.885036570 0.947042590 0.281722130 0.883610130 0.978917570 0.594076310 0.980575050 0.837050610 0.183015100 0.932122710 0.831030040 0.486156630 0.722243160 0.911967440 0.191782260 0.689321390 0.907529550 0.519455480 0.771688900 0.624455430 0.359925960 0.661507720 0.586350190 0.663194340 0.515654500 0.683876040 0.334365410 0.405388920 0.611372020 0.674686100 0.546786640 0.351176100 0.696646540 0.541782830 0.274686030 0.584863870 0.830847320 0.781273420 0.699463150 0.120599920 0.366627050 0.672730430 0.161734940 0.648532930 0.625314000 0.717098530 0.465033280 0.766310880 0.489682270 0.588415060 0.765388530 0.098625120 0.114495670 0.107600670 0.195198160 0.300251150 0.072880080 0.091413320 0.614534830 0.109895630 0.205512110 0.790561300 0.071198730 0.587829850 0.086366450 0.108377980 0.684573310 0.266499460 0.071920950 0.588100160 0.586068750 0.108649990 0.690062020 0.764233520 0.071244260 0.612733740 0.229100630 0.561920530 0.081439610 0.015921210 0.618851830 0.768996850 0.858646120 0.695301680 0.147551730 0.269541800 0.673936050 0.111347060 0.615563460 0.658553820 0.795190070 0.526620710 0.767624450 0.522559090 0.586158800 0.803194340 0.374190150 0.656773160 0.708507540 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) 0.12362502 0.13048221 0.38615456 0.36929417 0.12438076 0.30729030 0.30439300 0.08995149 0.60971498 0.09600423 0.39792568 0.14981505 0.08900007 0.38237978 0.46270595 0.34704349 0.37126768 0.22876824 0.34273005 0.35034331 0.53730702 0.12443033 0.63160667 0.38211269 0.37518701 0.62467666 0.30680081 0.31914428 0.59618650 0.61480384 0.10909089 0.89644036 0.14672206 0.08386218 0.87641189 0.46370269 0.35519492 0.87217141 0.22863358 0.34134195 0.84097655 0.53897365 0.62037031 0.17361762 0.38686849 0.86504115 0.09933054 0.30833993 0.81086828 0.12311049 0.61721857 0.59224081 0.36942799 0.14867711 0.59559387 0.42510741 0.46112431 0.84247652 0.34797597 0.22962594 0.83377785 0.35354905 0.53620610 0.62774901 0.67924345 0.38528449 0.87143860 0.60504732 0.30521399 0.81188032 0.65719442 0.65290220 0.59954740 0.86995360 0.14773950 0.58561406 0.92529962 0.46336478 0.85257411 0.85072759 0.22657433 0.83638814 0.85459835 0.54553496 0.96351244 0.38814805 0.65080533 0.54080386 0.22416916 0.65190456 0.59295672 0.50497793 0.71959629 0.06704685 0.01763902 0.10349219 0.07696142 0.03115774 0.43862849 0.29693304 0.24317898 0.26855453 0.30358434 0.18907599 0.55321715 0.14987674 0.27109826 0.10774138 0.15164648 0.27899187 0.41512953 0.41363306 0.49199839 0.26803195 0.35589015 0.44094254 0.59569379 0.46064481 0.31134510 0.18423186 0.44390403 0.37735571 0.48080115 0.21817807 0.43792903 0.19454686 0.19415214 0.40725807 0.51399897 0.26280261 0.07267947 0.35644028 0.15179001 0.07266716 0.63704982 0.00947616 0.14712043 0.33627234 0.89605066 0.23124929 0.65831199 0.04625123 0.52275760 0.10985540 0.06636264 0.52951355 0.43141299 0.30378592 0.74457817 0.26837807 0.37643725 0.68947919 0.56233647 0.16126491 0.76503957 0.10679992 0.13950790 0.78071186 0.41227106 0.41721745 0.99466970 0.26844563 0.37355159 0.94521603 0.59178430 0.47206253 0.81182498 0.18573946 0.43530374 0.87266341 0.48378386 0.22898373 0.93740474 0.19231752 0.18244387 0.86528329 0.51957529 0.27254644 0.57979221 0.35856776 0.02419279 0.64473000 0.32713168 0.92089155 0.53922150 0.67840323 0.55343600 0.99023770 0.10466088 0.57101332 0.08268492 0.44164742 0.81290137 0.19734087 0.25663642 0.78248582 0.20054719 0.55619232 0.64596297 0.23925063 0.10842400 0.65428017 0.32711770 0.41035868 0.87454819 0.44731485 0.28370570 0.91817259 0.42936709 0.58615662 0.97058730 0.33174848 0.18604248 0.94192672 0.32892191 0.48727285 0.71173626 0.40773815 0.19469658 0.70205565 0.43697559 0.51462561 0.75427319 0.09993033 0.35997631 0.66564150 0.10691010 0.65268908 0.50372917 0.18838561 0.33807005 0.39409847 0.14960306 0.66295706 0.54966841 0.49143075 0.10586817 0.58333723 0.58145536 0.43821732 0.82162608 0.69811951 0.25157747 0.82667966 0.71739776 0.58687971 0.65007886 0.73829831 0.10766015 0.64391189 0.83315329 0.41107986 0.88503657 0.94704259 0.28172213 0.88361013 0.97891757 0.59407631 0.98057505 0.83705061 0.18301510 0.93212271 0.83103004 0.48615663 0.72224316 0.91196744 0.19178226 0.68932139 0.90752955 0.51945548 0.77168890 0.62445543 0.35992596 0.66150772 0.58635019 0.66319434 0.51565450 0.68387604 0.33436541 0.40538892 0.61137202 0.67468610 0.54678664 0.35117610 0.69664654 0.54178283 0.27468603 0.58486387 0.83084732 0.78127342 0.69946315 0.12059992 0.36662705 0.67273043 0.16173494 0.64853293 0.62531400 0.71709853 0.46503328 0.76631088 0.48968227 0.58841506 0.76538853 0.09862512 0.11449567 0.10760067 0.19519816 0.30025115 0.07288008 0.09141332 0.61453483 0.10989563 0.20551211 0.79056130 0.07119873 0.58782985 0.08636645 0.10837798 0.68457331 0.26649946 0.07192095 0.58810016 0.58606875 0.10864999 0.69006202 0.76423352 0.07124426 0.61273374 0.22910063 0.56192053 0.08143961 0.01592121 0.61885183 0.76899685 0.85864612 0.69530168 0.14755173 0.26954180 0.67393605 0.11134706 0.61556346 0.65855382 0.79519007 0.52662071 0.76762445 0.52255909 0.58615880 0.80319434 0.37419015 0.65677316 0.70850754 position of ions in cartesian coordinates (Angst): 1.20464175 1.27146041 9.04670546 3.59852057 1.21200593 7.19909882 2.96610280 0.87651610 14.28420744 0.93549594 3.87751516 3.50981905 0.86724516 3.72603094 10.84012693 3.38170282 3.61775108 5.35950912 3.33967128 3.41385732 12.58785693 1.21248895 6.15457751 8.95201383 3.65594229 6.08704927 7.18763120 3.10984399 5.80943204 14.40342763 1.06301654 8.73520173 3.43735747 0.81717992 8.54003791 10.86347824 3.46113296 8.49871731 5.35635435 3.32614519 8.19474462 12.62690220 6.04508682 1.69178565 9.06343119 8.42923778 0.96790857 7.22368921 7.90136000 1.19962801 14.45999915 5.77098397 3.59982455 3.48315976 5.80365726 4.14238264 10.80307277 8.20936080 3.39078920 5.37960304 8.12459818 3.44509508 12.56206492 6.11698723 6.61876553 9.02632174 8.49157658 5.89577470 7.15045569 7.91122164 6.40391273 15.29598381 5.84218172 8.47710626 3.46119373 5.70641080 9.01641559 10.85556179 8.30775495 8.28976187 5.30811090 8.15003368 8.32747979 12.78061847 9.38877354 3.78223881 15.24685901 5.26976587 2.18437603 15.27261142 5.77796003 4.92066654 16.85847161 0.65332596 0.17188026 2.42458191 0.74993670 0.30361099 10.27604790 2.89341056 2.36961380 6.29160959 2.95822296 1.84241695 12.96059436 1.46044692 2.64166820 2.52413057 1.47769183 2.71858606 9.72552179 4.03057290 4.79418975 6.27936675 3.46790751 4.29668521 13.95572349 4.48867043 3.03384628 4.31612506 4.32554292 3.67707479 11.26405549 2.12599693 4.26732061 4.55778158 1.89188058 3.96845296 12.04180339 2.56083273 0.70821201 8.35056882 1.47909043 0.70809206 14.92459933 0.09233874 1.43358855 7.87808077 8.73140437 2.25336708 15.42272264 0.45068679 5.09391734 2.57365716 0.64665880 5.15974948 10.10700548 2.96018722 7.25540795 6.28747554 3.66812502 6.71850586 13.17423887 1.57141689 7.45479038 2.50207435 1.35940962 7.60750619 9.65855447 4.06550034 9.69237985 6.28905832 3.64000623 9.21048747 13.86413321 4.59992835 7.91068239 4.35144463 4.24173894 8.50351152 11.33393346 2.23129074 9.13437176 4.50555332 1.77779145 8.43159727 12.17244363 2.65577973 5.64968083 8.40041074 0.23574229 6.28245543 7.66393632 8.97346195 5.25434685 15.89341378 5.39285748 9.64919302 2.45196161 5.56413651 0.80570832 10.34677443 7.92117108 1.92295259 6.01239592 7.62479223 1.95419599 13.03029569 6.29446989 2.33133470 2.54012278 6.37551535 3.18753955 9.61375184 8.52187742 4.35877904 6.64656635 8.94696753 4.18389032 13.73228972 9.45771324 3.23266335 4.35854369 9.17843538 3.20512035 11.41567240 6.93538587 3.97313101 4.56128917 6.84105491 4.25802998 12.05648411 7.34987933 0.97375311 8.43340980 6.48622378 1.04176623 15.29099091 4.90849823 1.83568967 7.92019695 3.84022160 1.45778009 15.53154586 5.35614488 4.78865849 2.48024561 5.68422464 5.66588709 10.26641514 8.00618744 6.80269990 5.89387646 8.05543114 6.99055334 13.74923004 6.33457644 7.19421499 2.52222754 6.27448351 8.11851227 9.63064741 8.62407955 9.22828605 6.60009591 8.61017986 9.53888606 13.91782969 9.55503707 8.15648900 4.28761920 9.08290197 8.09782264 11.38952196 7.03776847 8.88650256 4.49301342 6.71696821 8.84325834 12.16963676 7.51958358 6.08489354 8.43223021 6.44594291 5.71358388 15.53710478 5.02470246 6.66390697 7.83340583 3.95023936 5.95740460 15.80633005 5.32806399 3.42197229 16.32081221 5.27930527 2.67662858 13.70200359 8.09604216 7.61297821 16.38679885 1.17516421 3.57253130 15.76051324 1.57599701 6.31951240 14.64965629 6.98763755 4.53143309 17.95288608 4.77162074 5.73370464 17.93127756 0.96103473 1.11568245 2.52083406 1.90207333 2.92574329 1.70741119 0.89076064 5.98822403 2.57459965 2.00257576 7.70348229 1.66802106 5.72800216 0.84158233 2.53904463 6.67070140 2.59685602 1.68494100 5.73063615 5.71084144 2.54541720 6.72418514 7.44693597 1.66908773 5.97067364 2.23242985 13.16449436 0.79357362 0.15514137 14.49826264 7.49335139 8.36692256 16.28930526 1.43779127 2.62650155 15.78875812 1.08500138 5.99824733 15.42838816 7.74858650 5.13156072 17.98365997 5.09198299 5.71171892 18.81697998 3.64622856 6.39980784 16.59868792 -------------------------------------------------------------------------------------------------------- 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 426138. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12072. 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 1345 Maximum index for augmentation-charges 1356 (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) : 0.4238311E+04 (-0.2386428E+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 = 46028.21712124 -Hartree energ DENC = -76132.98417545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.13625177 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.02074568 eigenvalues EBANDS = -1930.09746499 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4238.31090331 eV energy without entropy = 4238.33164898 energy(sigma->0) = 4238.31781853 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3345 total energy-change (2. order) :-0.4663758E+04 (-0.4566069E+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 = 46028.21712124 -Hartree energ DENC = -76132.98417545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.13625177 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01419123 eigenvalues EBANDS = -6593.89083645 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.44753125 eV energy without entropy = -425.46172248 energy(sigma->0) = -425.45226166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5171615E+03 (-0.5149093E+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 = 46028.21712124 -Hartree energ DENC = -76132.98417545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.13625177 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.08982972 eigenvalues EBANDS = -7111.12801282 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.60906913 eV energy without entropy = -942.69889885 energy(sigma->0) = -942.63901237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1240884E+02 (-0.1236217E+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 = 46028.21712124 -Hartree energ DENC = -76132.98417545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.13625177 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.09631149 eigenvalues EBANDS = -7123.54333829 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.01791283 eV energy without entropy = -955.11422432 energy(sigma->0) = -955.05001666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4026511E+00 (-0.4021237E+00) number of electron 560.0000441 magnetization augmentation part 51.9131033 magnetization Broyden mixing: rms(total) = 0.81216E+01 rms(broyden)= 0.81160E+01 rms(prec ) = 0.84341E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46028.21712124 -Hartree energ DENC = -76132.98417545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.13625177 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.09432776 eigenvalues EBANDS = -7123.94400566 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.42056393 eV energy without entropy = -955.51489169 energy(sigma->0) = -955.45200652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1081459E+03 (-0.4710832E+02) number of electron 560.0000382 magnetization augmentation part 42.2749880 magnetization Broyden mixing: rms(total) = 0.37594E+01 rms(broyden)= 0.37571E+01 rms(prec ) = 0.37931E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1331 1.1331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46028.21712124 -Hartree energ DENC = -77457.16271868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.00778092 PAW double counting = 45868.22137759 -45471.61076415 entropy T*S EENTRO = 0.10532995 eigenvalues EBANDS = -5751.76992264 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.27462477 eV energy without entropy = -847.37995472 energy(sigma->0) = -847.30973475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.5364597E+00 (-0.1472261E+01) number of electron 560.0000378 magnetization augmentation part 41.5851961 magnetization Broyden mixing: rms(total) = 0.14715E+01 rms(broyden)= 0.14713E+01 rms(prec ) = 0.15001E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2828 1.2828 1.2828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46028.21712124 -Hartree energ DENC = -77675.42178336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.17069244 PAW double counting = 65431.98175435 -65035.07324233 entropy T*S EENTRO = 0.04820303 eigenvalues EBANDS = -5544.37808140 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.73816503 eV energy without entropy = -846.78636806 energy(sigma->0) = -846.75423271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3574291E+00 (-0.1005863E+00) number of electron 560.0000377 magnetization augmentation part 41.7807301 magnetization Broyden mixing: rms(total) = 0.60760E+00 rms(broyden)= 0.60732E+00 rms(prec ) = 0.63071E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4825 1.0752 1.0752 2.2972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46028.21712124 -Hartree energ DENC = -77786.07239049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.22906708 PAW double counting = 75744.82181491 -75347.93110467 entropy T*S EENTRO = 0.10834907 eigenvalues EBANDS = -5437.47076410 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38073597 eV energy without entropy = -846.48908505 energy(sigma->0) = -846.41685233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 4182 total energy-change (2. order) :-0.1809578E-01 (-0.7010640E-01) number of electron 560.0000380 magnetization augmentation part 41.7465571 magnetization Broyden mixing: rms(total) = 0.21682E+00 rms(broyden)= 0.21623E+00 rms(prec ) = 0.23833E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3374 2.5311 1.1085 1.1085 0.6014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46028.21712124 -Hartree energ DENC = -77880.26583696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.15139431 PAW double counting = 82250.91398829 -81854.48674136 entropy T*S EENTRO = 0.05077797 eigenvalues EBANDS = -5347.69670625 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.39883175 eV energy without entropy = -846.44960972 energy(sigma->0) = -846.41575774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3336 total energy-change (2. order) : 0.4547083E-01 (-0.3488817E-01) number of electron 560.0000382 magnetization augmentation part 41.7046048 magnetization Broyden mixing: rms(total) = 0.16799E+00 rms(broyden)= 0.16758E+00 rms(prec ) = 0.18494E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1446 2.5239 1.1162 1.1162 0.4834 0.4834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46028.21712124 -Hartree energ DENC = -77916.75783919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.42155832 PAW double counting = 83355.28590166 -82958.94744183 entropy T*S EENTRO = 0.06425897 eigenvalues EBANDS = -5312.35409109 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35336092 eV energy without entropy = -846.41761989 energy(sigma->0) = -846.37478058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.3760258E-01 (-0.6878294E-02) number of electron 560.0000380 magnetization augmentation part 41.7003912 magnetization Broyden mixing: rms(total) = 0.11920E+00 rms(broyden)= 0.11913E+00 rms(prec ) = 0.13261E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1114 2.5491 1.1407 1.1407 0.6414 0.6414 0.5553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46028.21712124 -Hartree energ DENC = -77921.61851120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.45362515 PAW double counting = 83188.80019498 -82792.44087582 entropy T*S EENTRO = 0.06695744 eigenvalues EBANDS = -5307.51144113 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.31575835 eV energy without entropy = -846.38271579 energy(sigma->0) = -846.33807749 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3372 total energy-change (2. order) : 0.8722662E-02 (-0.6917747E-02) number of electron 560.0000380 magnetization augmentation part 41.6976835 magnetization Broyden mixing: rms(total) = 0.10441E+00 rms(broyden)= 0.10417E+00 rms(prec ) = 0.11852E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0617 2.5613 1.2306 1.1205 0.8082 0.8082 0.4515 0.4515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46028.21712124 -Hartree energ DENC = -77932.55462173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.59785197 PAW double counting = 83017.22425223 -82620.83310289 entropy T*S EENTRO = 0.06460966 eigenvalues EBANDS = -5296.74031715 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.30703568 eV energy without entropy = -846.37164534 energy(sigma->0) = -846.32857224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3480 total energy-change (2. order) : 0.1815223E-01 (-0.3411661E-02) number of electron 560.0000381 magnetization augmentation part 41.6956827 magnetization Broyden mixing: rms(total) = 0.64930E-01 rms(broyden)= 0.64706E-01 rms(prec ) = 0.80302E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0733 2.5522 1.4095 1.0365 1.0365 1.0759 0.6714 0.4021 0.4021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46028.21712124 -Hartree energ DENC = -77944.49470419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.69567700 PAW double counting = 82799.69901638 -82403.27287690 entropy T*S EENTRO = 0.08128515 eigenvalues EBANDS = -5284.93157313 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.28888345 eV energy without entropy = -846.37016860 energy(sigma->0) = -846.31597850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3660 total energy-change (2. order) : 0.1303509E-01 (-0.1554423E-02) number of electron 560.0000379 magnetization augmentation part 41.6983660 magnetization Broyden mixing: rms(total) = 0.85928E-01 rms(broyden)= 0.85579E-01 rms(prec ) = 0.10296E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0483 2.5373 1.4377 1.2072 1.2072 1.0797 0.6164 0.6164 0.3664 0.3664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46028.21712124 -Hartree energ DENC = -77957.59556160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76283355 PAW double counting = 82588.25623016 -82191.79478930 entropy T*S EENTRO = 0.09566747 eigenvalues EBANDS = -5271.93452088 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.27584837 eV energy without entropy = -846.37151584 energy(sigma->0) = -846.30773752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3696 total energy-change (2. order) : 0.1033354E-01 (-0.7776135E-02) number of electron 560.0000379 magnetization augmentation part 41.6964311 magnetization Broyden mixing: rms(total) = 0.72087E-01 rms(broyden)= 0.71290E-01 rms(prec ) = 0.81863E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0266 2.5378 1.8197 1.0778 1.0778 1.0140 1.0140 0.5020 0.5020 0.3607 0.3607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46028.21712124 -Hartree energ DENC = -77969.92937434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80249296 PAW double counting = 82478.28609137 -82081.80541361 entropy T*S EENTRO = 0.11102108 eigenvalues EBANDS = -5259.66462452 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26551483 eV energy without entropy = -846.37653591 energy(sigma->0) = -846.30252185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3363 total energy-change (2. order) : 0.4443746E-02 (-0.2938846E-02) number of electron 560.0000379 magnetization augmentation part 41.6937190 magnetization Broyden mixing: rms(total) = 0.26383E-01 rms(broyden)= 0.26004E-01 rms(prec ) = 0.37699E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0134 2.5341 1.9605 1.1557 1.1557 1.0218 1.0218 0.6760 0.4709 0.4709 0.3402 0.3402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46028.21712124 -Hartree energ DENC = -77977.58566809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88468913 PAW double counting = 82403.01919501 -82006.52717189 entropy T*S EENTRO = 0.11105290 eigenvalues EBANDS = -5252.09746037 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26107108 eV energy without entropy = -846.37212398 energy(sigma->0) = -846.29808872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) : 0.1948114E-02 (-0.1203852E-02) number of electron 560.0000379 magnetization augmentation part 41.6943938 magnetization Broyden mixing: rms(total) = 0.37915E-01 rms(broyden)= 0.37706E-01 rms(prec ) = 0.44968E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0784 2.5046 2.3937 1.3508 1.3508 1.0511 1.0511 0.7832 0.7832 0.4895 0.4895 0.3468 0.3468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46028.21712124 -Hartree energ DENC = -77988.63292482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92613624 PAW double counting = 82359.24807779 -81962.74082537 entropy T*S EENTRO = 0.12298458 eigenvalues EBANDS = -5241.11686363 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25912297 eV energy without entropy = -846.38210755 energy(sigma->0) = -846.30011783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3813 total energy-change (2. order) : 0.1453979E-02 (-0.1363104E-02) number of electron 560.0000379 magnetization augmentation part 41.6932055 magnetization Broyden mixing: rms(total) = 0.29375E-01 rms(broyden)= 0.29066E-01 rms(prec ) = 0.37012E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0760 2.5640 2.5640 1.4700 1.4700 1.0797 1.0797 0.8573 0.6025 0.6025 0.4982 0.4982 0.3511 0.3511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46028.21712124 -Hartree energ DENC = -77999.07076119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99069636 PAW double counting = 82298.07404673 -81901.55023804 entropy T*S EENTRO = 0.12826163 eigenvalues EBANDS = -5230.76396671 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25766899 eV energy without entropy = -846.38593062 energy(sigma->0) = -846.30042286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3318 total energy-change (2. order) : 0.1979623E-03 (-0.7199769E-03) number of electron 560.0000378 magnetization augmentation part 41.6948718 magnetization Broyden mixing: rms(total) = 0.13783E-01 rms(broyden)= 0.13618E-01 rms(prec ) = 0.17878E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0878 2.6603 2.6603 1.5587 1.5587 1.1137 1.1137 0.8151 0.8151 0.6192 0.6192 0.4998 0.4998 0.3476 0.3476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46028.21712124 -Hartree energ DENC = -78010.55351880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01352606 PAW double counting = 82290.81822486 -81894.28078547 entropy T*S EENTRO = 0.13879967 eigenvalues EBANDS = -5219.32800957 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25747103 eV energy without entropy = -846.39627069 energy(sigma->0) = -846.30373758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) :-0.2013984E-02 (-0.4051903E-03) number of electron 560.0000378 magnetization augmentation part 41.6943929 magnetization Broyden mixing: rms(total) = 0.21732E-01 rms(broyden)= 0.21605E-01 rms(prec ) = 0.26118E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0932 2.6696 2.5976 1.7517 1.7517 1.0842 1.0842 0.9296 0.9296 0.6810 0.6043 0.6043 0.5072 0.5072 0.3483 0.3483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46028.21712124 -Hartree energ DENC = -78017.50962150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03137494 PAW double counting = 82285.45402330 -81888.91125306 entropy T*S EENTRO = 0.14318583 eigenvalues EBANDS = -5212.40148674 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25948501 eV energy without entropy = -846.40267084 energy(sigma->0) = -846.30721362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.2609047E-03 (-0.1650751E-03) number of electron 560.0000378 magnetization augmentation part 41.6946051 magnetization Broyden mixing: rms(total) = 0.13076E-01 rms(broyden)= 0.13022E-01 rms(prec ) = 0.16122E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1105 3.1169 2.5341 1.6707 1.6707 1.1743 1.1743 0.9593 0.9593 0.8228 0.8228 0.5720 0.5720 0.5113 0.5113 0.3482 0.3482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46028.21712124 -Hartree energ DENC = -78018.35235748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03515679 PAW double counting = 82295.03149305 -81898.48869099 entropy T*S EENTRO = 0.14126134 eigenvalues EBANDS = -5211.56090086 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25974592 eV energy without entropy = -846.40100726 energy(sigma->0) = -846.30683303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) :-0.2216629E-02 (-0.2000621E-03) number of electron 560.0000378 magnetization augmentation part 41.6947254 magnetization Broyden mixing: rms(total) = 0.11662E-01 rms(broyden)= 0.11534E-01 rms(prec ) = 0.13852E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1424 3.3811 2.5973 2.2038 1.4781 1.4781 1.1168 1.1168 1.0195 0.8505 0.8505 0.5749 0.5749 0.5040 0.5040 0.4740 0.3485 0.3485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46028.21712124 -Hartree energ DENC = -78024.47282307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05345814 PAW double counting = 82320.15599658 -81923.61180365 entropy T*S EENTRO = 0.14363267 eigenvalues EBANDS = -5205.46471545 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26196254 eV energy without entropy = -846.40559522 energy(sigma->0) = -846.30984010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) :-0.1647796E-02 (-0.7908403E-04) number of electron 560.0000378 magnetization augmentation part 41.6940184 magnetization Broyden mixing: rms(total) = 0.54200E-02 rms(broyden)= 0.53892E-02 rms(prec ) = 0.66160E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1840 3.8732 2.6078 2.2531 1.6234 1.6234 1.0990 1.0990 1.1272 0.9823 0.8259 0.8259 0.5853 0.5853 0.5041 0.5041 0.4965 0.3485 0.3485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46028.21712124 -Hartree energ DENC = -78028.32586115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06450646 PAW double counting = 82334.67321007 -81938.13143400 entropy T*S EENTRO = 0.14557201 eigenvalues EBANDS = -5201.62389597 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26361034 eV energy without entropy = -846.40918235 energy(sigma->0) = -846.31213434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 3372 total energy-change (2. order) :-0.1450034E-02 (-0.7528137E-04) number of electron 560.0000378 magnetization augmentation part 41.6937642 magnetization Broyden mixing: rms(total) = 0.13056E-01 rms(broyden)= 0.12985E-01 rms(prec ) = 0.15943E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2227 4.7920 2.5467 2.4244 1.4906 1.4906 1.4190 1.2139 1.2139 1.0254 0.7169 0.7169 0.6702 0.6702 0.6633 0.5019 0.5019 0.3485 0.3485 0.4758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46028.21712124 -Hartree energ DENC = -78030.43279963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06756722 PAW double counting = 82333.42169406 -81936.88069483 entropy T*S EENTRO = 0.14587937 eigenvalues EBANDS = -5199.52099879 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26506037 eV energy without entropy = -846.41093974 energy(sigma->0) = -846.31368683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.6233302E-03 (-0.4939944E-04) number of electron 560.0000378 magnetization augmentation part 41.6938158 magnetization Broyden mixing: rms(total) = 0.21645E-02 rms(broyden)= 0.19026E-02 rms(prec ) = 0.24883E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2749 5.8085 2.6505 2.0943 2.0943 1.5378 1.5378 1.1148 1.1148 0.9508 0.9508 0.8068 0.6674 0.6674 0.6645 0.6645 0.5018 0.5018 0.3485 0.3485 0.4722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46028.21712124 -Hartree energ DENC = -78031.68630839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06981153 PAW double counting = 82335.81704613 -81939.27620020 entropy T*S EENTRO = 0.14548592 eigenvalues EBANDS = -5198.26981092 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26568370 eV energy without entropy = -846.41116963 energy(sigma->0) = -846.31417901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.6899486E-03 (-0.1386908E-04) number of electron 560.0000378 magnetization augmentation part 41.6935518 magnetization Broyden mixing: rms(total) = 0.25350E-02 rms(broyden)= 0.24928E-02 rms(prec ) = 0.29026E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2719 5.9399 2.7217 2.2287 2.2287 1.5005 1.5005 1.1021 1.1021 1.0309 1.0309 0.8178 0.6773 0.6773 0.6924 0.6410 0.6410 0.5021 0.5021 0.3485 0.3485 0.4748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46028.21712124 -Hartree energ DENC = -78032.94810917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.07289530 PAW double counting = 82335.10975519 -81938.56959876 entropy T*S EENTRO = 0.14582412 eigenvalues EBANDS = -5197.01143256 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26637365 eV energy without entropy = -846.41219777 energy(sigma->0) = -846.31498169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 2319 total energy-change (2. order) :-0.2117723E-03 (-0.5389248E-05) number of electron 560.0000378 magnetization augmentation part 41.6935208 magnetization Broyden mixing: rms(total) = 0.16650E-02 rms(broyden)= 0.16478E-02 rms(prec ) = 0.19450E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3375 6.5729 3.0276 2.5195 1.8909 1.8909 1.4595 1.4595 1.0717 1.0717 0.9503 0.9503 0.8863 0.8863 0.6672 0.6672 0.6395 0.6395 0.5021 0.5021 0.3485 0.3485 0.4738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46028.21712124 -Hartree energ DENC = -78033.17897031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.07187624 PAW double counting = 82336.30915916 -81939.76960683 entropy T*S EENTRO = 0.14575148 eigenvalues EBANDS = -5196.77908741 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26658543 eV energy without entropy = -846.41233691 energy(sigma->0) = -846.31516925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 2157 total energy-change (2. order) :-0.2264144E-03 (-0.2405005E-05) number of electron 560.0000378 magnetization augmentation part 41.6935794 magnetization Broyden mixing: rms(total) = 0.62270E-03 rms(broyden)= 0.61445E-03 rms(prec ) = 0.73344E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3719 7.3181 3.1829 2.5533 2.1226 2.1226 1.4634 1.4634 1.0838 1.0838 0.9233 0.9233 0.8466 0.8376 0.8376 0.6668 0.6668 0.6414 0.6414 0.5021 0.5021 0.3485 0.3485 0.4737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46028.21712124 -Hartree energ DENC = -78033.59018081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.07183090 PAW double counting = 82341.25239229 -81944.71345931 entropy T*S EENTRO = 0.14583757 eigenvalues EBANDS = -5196.36752471 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26681184 eV energy without entropy = -846.41264941 energy(sigma->0) = -846.31542436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 2067 total energy-change (2. order) :-0.6245124E-04 (-0.1033964E-05) number of electron 560.0000378 magnetization augmentation part 41.6935492 magnetization Broyden mixing: rms(total) = 0.55340E-03 rms(broyden)= 0.55195E-03 rms(prec ) = 0.62031E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3697 7.4551 3.4041 2.5723 2.1167 2.1167 1.4612 1.4612 1.1317 1.1317 1.0163 1.0163 0.8763 0.8763 0.6648 0.6648 0.7924 0.5021 0.5021 0.6328 0.6328 0.6753 0.3485 0.3485 0.4741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46028.21712124 -Hartree energ DENC = -78033.75258852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.07233320 PAW double counting = 82341.23462333 -81944.69581058 entropy T*S EENTRO = 0.14589943 eigenvalues EBANDS = -5196.20562339 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26687429 eV energy without entropy = -846.41277372 energy(sigma->0) = -846.31550743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.2348181E-04 (-0.3353345E-06) number of electron 560.0000378 magnetization augmentation part 41.6935564 magnetization Broyden mixing: rms(total) = 0.58656E-03 rms(broyden)= 0.58524E-03 rms(prec ) = 0.66440E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4275 8.0326 3.7778 2.5665 2.1042 2.1042 1.8375 1.4968 1.4968 1.0596 1.0596 1.0296 1.0296 0.8726 0.8726 0.7837 0.7837 0.6637 0.6637 0.6392 0.6392 0.5021 0.5021 0.3485 0.3485 0.4739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46028.21712124 -Hartree energ DENC = -78033.73591561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.07231687 PAW double counting = 82341.08458297 -81944.54581641 entropy T*S EENTRO = 0.14584012 eigenvalues EBANDS = -5196.22219794 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26689777 eV energy without entropy = -846.41273789 energy(sigma->0) = -846.31551115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.2363387E-04 (-0.5755238E-06) number of electron 560.0000378 magnetization augmentation part 41.6935352 magnetization Broyden mixing: rms(total) = 0.72423E-03 rms(broyden)= 0.71611E-03 rms(prec ) = 0.88863E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4302 8.1191 3.9900 2.6582 2.3692 1.9881 1.9881 1.4627 1.4627 1.0529 1.0529 1.0763 1.0763 0.8590 0.8590 0.8934 0.6652 0.6652 0.7423 0.7423 0.6440 0.6440 0.5021 0.5021 0.3485 0.3485 0.4740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46028.21712124 -Hartree energ DENC = -78033.79641190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.07258371 PAW double counting = 82339.88639341 -81943.34756499 entropy T*S EENTRO = 0.14588394 eigenvalues EBANDS = -5196.16209782 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26692141 eV energy without entropy = -846.41280534 energy(sigma->0) = -846.31554939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.3277702E-05 (-0.3115496E-06) number of electron 560.0000378 magnetization augmentation part 41.6935352 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46028.21712124 -Hartree energ DENC = -78033.75736419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.07241228 PAW double counting = 82339.61252898 -81943.07359478 entropy T*S EENTRO = 0.14581703 eigenvalues EBANDS = -5196.20101624 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26692468 eV energy without entropy = -846.41274171 energy(sigma->0) = -846.31553036 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -90.0950 2 -90.1142 3 -90.0664 4 -89.9104 5 -89.9589 6 -90.1021 7 -90.2987 8 -90.0336 9 -90.0657 10 -89.8060 11 -89.9102 12 -90.2337 13 -90.1002 14 -90.1210 15 -90.2378 16 -90.0699 17 -91.0040 18 -89.9137 19 -90.2159 20 -90.0668 21 -90.2742 22 -90.0284 23 -89.9923 24 -90.4315 25 -89.9150 26 -90.3717 27 -90.0777 28 -91.1088 29 -90.6084 30 -90.4461 31 -90.3452 32 -75.4634 33 -76.1042 34 -75.9861 35 -75.9974 36 -76.4570 37 -75.9315 38 -75.9798 39 -75.6792 40 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Kinetic 10560.52015 10468.03410 10424.63576 -5.52100 5.92793 46.80437 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.1713491 -26.0612940 -40.0201714 7.4800779 -0.1287188 2.6229903 in kB -11.6472789 -18.7704290 -28.8241937 5.3874635 -0.0927086 1.8891868 external PRESSURE = -19.7473006 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force 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-.297E+01 0.100E+00 -.878E+01 -.183E-03 -.121E-03 0.297E-03 0.499E+02 -.685E+02 -.203E+03 -.528E+02 0.729E+02 0.211E+03 0.254E+01 -.397E+01 -.748E+01 -.333E-03 0.523E-04 -.103E-03 ----------------------------------------------------------------------------------------------- -.976E+02 -.778E+02 0.476E+02 0.220E-12 0.384E-12 0.261E-11 0.976E+02 0.778E+02 -.475E+02 -.480E-02 -.683E-02 -.124E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.20464 1.27146 9.04671 -0.037862 0.059348 0.015120 3.59852 1.21201 7.19910 -0.078262 -0.056397 0.027375 2.96610 0.87652 14.28421 -0.204730 -0.105989 -0.163250 0.93550 3.87752 3.50982 -0.019105 -0.009934 0.087505 0.86725 3.72603 10.84013 -0.130223 0.328266 -0.627960 3.38170 3.61775 5.35951 0.013726 0.011250 0.066623 3.33967 3.41386 12.58786 -0.063395 -0.130649 -0.032648 1.21249 6.15458 8.95201 -0.050490 -0.135325 0.103434 3.65594 6.08705 7.18763 0.003833 0.018227 0.113447 3.10984 5.80943 14.40343 -0.059990 -0.119076 0.364261 1.06302 8.73520 3.43736 0.013738 -0.008127 0.091006 0.81718 8.54004 10.86348 0.216722 -0.100266 -0.125516 3.46113 8.49872 5.35635 -0.002118 -0.046964 0.089706 3.32615 8.19474 12.62690 0.019567 0.233187 -0.020288 6.04509 1.69179 9.06343 0.069489 -0.092694 -0.248222 8.42924 0.96791 7.22369 0.090052 -0.005044 -0.008438 7.90136 1.19963 14.46000 0.155747 0.030736 0.082291 5.77098 3.59982 3.48316 0.013805 0.023315 0.072655 5.80366 4.14238 10.80307 -0.136782 0.871797 -0.242752 8.20936 3.39079 5.37960 0.035305 -0.002100 0.099949 8.12460 3.44510 12.56206 0.103660 0.011068 0.002813 6.11699 6.61877 9.02632 -0.040652 -0.062891 0.084553 8.49158 5.89577 7.15046 0.006488 0.031642 0.081740 7.91122 6.40391 15.29598 -0.488816 -0.080418 0.327738 5.84218 8.47711 3.46119 0.001989 0.013723 0.080737 5.70641 9.01642 10.85556 0.465268 -0.688684 0.605166 8.30775 8.28976 5.30811 0.004810 -0.008619 0.123103 8.15003 8.32748 12.78062 -0.028203 0.263583 -0.164365 9.38877 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-0.006744 0.45069 5.09392 2.57366 0.007271 -0.002439 -0.018904 0.64666 5.15975 10.10701 -0.250271 0.125471 -0.349723 2.96019 7.25541 6.28748 -0.022000 0.082670 -0.067489 3.66813 6.71851 13.17424 -0.064473 0.014435 -0.187805 1.57142 7.45479 2.50207 0.003507 -0.012833 -0.034153 1.35941 7.60751 9.65855 -0.034758 0.088114 0.032903 4.06550 9.69238 6.28906 0.019554 -0.063101 -0.040898 3.64001 9.21049 13.86413 0.065074 -0.210027 -0.183400 4.59993 7.91068 4.35144 0.056770 0.007122 -0.042972 4.24174 8.50351 11.33393 0.296742 0.160032 -0.299503 2.23129 9.13437 4.50555 -0.067844 0.021363 -0.053068 1.77779 8.43160 12.17244 0.105656 0.008323 0.137848 2.65578 5.64968 8.40041 0.033041 0.019674 -0.056588 0.23574 6.28246 7.66394 0.001815 0.042991 -0.057613 8.97346 5.25435 15.89341 0.243715 -0.003451 0.164524 5.39286 9.64919 2.45196 0.025688 -0.019087 -0.027241 5.56414 0.80571 10.34677 0.078144 -0.058715 0.269900 7.92117 1.92295 6.01240 -0.027278 0.063519 -0.026625 7.62479 1.95420 13.03030 -0.084071 0.067135 -0.058311 6.29447 2.33133 2.54012 -0.008598 -0.005965 -0.032353 6.37552 3.18754 9.61375 0.059086 -0.041477 0.211988 8.52188 4.35878 6.64657 -0.011433 -0.107973 -0.087930 8.94697 4.18389 13.73229 -0.049909 -0.027513 -0.200571 9.45771 3.23266 4.35854 0.092731 -0.016700 -0.079049 9.17844 3.20512 11.41567 1.148773 -0.300325 -1.750429 6.93539 3.97313 4.56129 -0.070276 0.019967 -0.051448 6.84105 4.25803 12.05648 -0.091169 0.023794 -0.052264 7.34988 0.97375 8.43341 -0.111252 0.031193 0.076822 6.48622 1.04177 15.29099 0.117207 -0.144703 0.044287 4.90850 1.83569 7.92020 0.048737 0.018038 0.063931 3.84022 1.45778 15.53155 -0.019646 0.046112 0.140896 5.35614 4.78866 2.48025 0.012682 0.009753 -0.045597 5.68422 5.66589 10.26642 -0.193086 0.022573 -0.298413 8.00619 6.80270 5.89388 -0.019095 0.074608 -0.067078 8.05543 6.99055 13.74923 0.012956 0.046236 -0.128572 6.33458 7.19421 2.52223 0.011406 0.002819 -0.030163 6.27448 8.11851 9.63065 -0.021129 0.121337 -0.047490 8.62408 9.22829 6.60010 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5.98822 2.57460 -0.000951 -0.008698 0.010475 2.00258 7.70348 1.66802 0.000780 -0.010043 0.034412 5.72800 0.84158 2.53904 0.001427 -0.013597 -0.012734 6.67070 2.59686 1.68494 0.001160 -0.006182 0.022968 5.73064 5.71084 2.54542 0.005788 -0.006989 0.007527 6.72419 7.44694 1.66909 0.007671 -0.013560 0.030195 5.97067 2.23243 13.16449 0.040840 -0.019855 -0.051606 0.79357 0.15514 14.49826 0.048350 0.037274 0.010446 7.49335 8.36692 16.28931 -0.020759 0.078340 0.046632 1.43779 2.62650 15.78876 -0.039843 0.097112 -0.007515 1.08500 5.99825 15.42839 0.036602 -0.007600 -0.011275 7.74859 5.13156 17.98366 0.154144 0.036355 -0.034227 5.09198 5.71172 18.81698 0.655062 -0.135030 1.508081 3.64623 6.39981 16.59869 -0.385998 0.412654 0.553540 ----------------------------------------------------------------------------------- total drift: 0.026577 0.018431 0.056849 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.2669246848 eV energy without entropy= -846.4127417130 energy(sigma->0) = -846.31553036 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.632 0.995 0.512 2.140 4 0.627 0.982 0.504 2.113 5 0.623 0.995 0.529 2.148 6 0.619 0.975 0.509 2.103 7 0.606 0.925 0.470 2.001 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.629 0.988 0.504 2.120 11 0.627 0.983 0.505 2.115 12 0.620 0.984 0.518 2.123 13 0.619 0.974 0.508 2.102 14 0.626 0.994 0.523 2.142 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 2.039 18 0.629 0.982 0.501 2.112 19 0.622 0.986 0.518 2.127 20 0.617 0.981 0.520 2.118 21 0.636 1.032 0.558 2.227 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.619 0.940 0.466 2.025 25 0.629 0.983 0.501 2.112 26 0.615 0.964 0.500 2.079 27 0.617 0.981 0.519 2.116 28 0.598 0.884 0.426 1.908 29 0.623 0.957 0.476 2.056 30 0.623 0.969 0.492 2.083 31 0.605 0.901 0.435 1.942 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 3.000 0.006 4.243 40 1.235 2.990 0.006 4.230 41 1.235 2.976 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.238 3.001 0.006 4.245 44 1.235 2.992 0.006 4.232 45 1.238 2.973 0.010 4.221 46 1.230 3.006 0.005 4.241 47 1.236 2.961 0.006 4.203 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 1.238 2.994 0.006 4.239 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.987 0.007 4.234 56 1.235 2.990 0.006 4.231 57 1.232 3.004 0.005 4.241 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 1.240 2.959 0.006 4.205 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 2.991 0.007 4.240 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 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 3.021 0.006 4.259 73 1.233 2.995 0.005 4.233 74 1.238 2.998 0.006 4.242 75 1.231 3.006 0.005 4.242 76 1.240 2.955 0.007 4.202 77 1.231 3.005 0.005 4.241 78 1.243 2.978 0.008 4.229 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 2.968 0.004 4.201 83 1.238 2.972 0.010 4.220 84 1.233 2.998 0.006 4.238 85 1.232 3.000 0.005 4.237 86 1.233 2.943 0.005 4.181 87 1.229 3.008 0.004 4.242 88 1.238 2.955 0.005 4.198 89 1.233 2.993 0.005 4.232 90 1.229 2.978 0.004 4.212 91 1.231 3.009 0.005 4.245 92 1.239 2.964 0.006 4.209 93 1.230 3.008 0.005 4.243 94 1.239 2.996 0.010 4.245 95 1.226 2.990 0.004 4.221 96 1.246 2.983 0.011 4.239 97 1.243 2.959 0.011 4.213 98 1.245 2.954 0.011 4.210 99 1.242 2.964 0.010 4.216 100 1.246 2.943 0.011 4.200 101 1.247 2.963 0.012 4.222 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.148 0.006 0.000 0.155 111 0.147 0.006 0.000 0.153 112 0.153 0.006 0.000 0.160 113 0.147 0.006 0.000 0.153 114 0.150 0.006 0.000 0.157 115 0.154 0.006 0.000 0.160 116 0.164 0.007 0.001 0.171 117 0.154 0.006 0.000 0.161 -------------------------------------------------- tot 108.12 239.29 16.08 363.50 total amount of memory used by VASP MPI-rank0 426138. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12072. 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): 1087.971 User time (sec): 864.703 System time (sec): 223.269 Elapsed time (sec): 1088.485 Maximum memory used (kb): 952920. Average memory used (kb): N/A Minor page faults: 342164 Major page faults: 0 Voluntary context switches: 26659