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 22:38:28 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 0.302 0.089 0.609- 55 1.63 45 1.63 35 1.64 78 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 1.59 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 0.341 0.347 0.537- 39 1.63 43 1.64 35 1.65 41 1.67 8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.375 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.317 0.595 0.614- 39 1.61 99 1.63 51 1.63 94 1.63 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 0.842 0.539- 51 1.61 57 1.61 55 1.63 59 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 0.810 0.125 0.618- 66 1.65 47 1.65 76 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 0.813 0.660 0.654- 92 1.63 97 1.64 82 1.67 62 1.69 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 1.66 27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.836 0.857 0.546- 90 1.64 82 1.66 88 1.70 86 1.72 29 0.963 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.67 30 0.538 0.227 0.653- 95 1.61 78 1.63 96 1.66 76 1.69 31 0.596 0.505 0.719- 95 1.64 92 1.66 100 1.67 101 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 0.303 0.187 0.552- 3 1.64 7 1.65 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 0.352 0.440 0.595- 10 1.61 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 0.406 0.514- 5 1.59 7 1.64 44 0.263 0.073 0.356- 1 1.63 2 1.63 45 0.150 0.073 0.637- 111 0.98 3 1.63 46 0.009 0.147 0.336- 16 1.62 1 1.62 47 0.897 0.232 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 0.372 0.688 0.560- 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 1.63 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 0.868 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 0.924 0.542 0.679- 29 1.67 24 1.69 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 0.781 0.202 0.557- 21 1.64 17 1.65 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 0.430 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 0.438 0.514- 21 1.60 19 1.63 75 0.754 0.100 0.360- 15 1.62 16 1.62 76 0.664 0.108 0.654- 17 1.65 30 1.69 77 0.504 0.188 0.338- 15 1.62 2 1.62 78 0.390 0.152 0.663- 30 1.63 3 1.64 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 0.825 0.719 0.587- 28 1.66 24 1.67 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 0.879 0.979 0.595- 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 1.70 89 0.722 0.912 0.192- 27 1.62 25 1.63 90 0.688 0.908 0.519- 28 1.64 26 1.66 91 0.772 0.624 0.360- 22 1.61 23 1.62 92 0.663 0.589 0.664- 24 1.63 31 1.66 93 0.516 0.684 0.334- 22 1.62 9 1.62 94 0.405 0.607 0.673- 117 0.97 10 1.63 95 0.551 0.351 0.698- 30 1.61 31 1.64 96 0.540 0.278 0.585- 110 0.98 30 1.66 97 0.838 0.786 0.700- 112 0.97 24 1.64 98 0.120 0.370 0.673- 113 0.98 29 1.62 99 0.161 0.650 0.625- 114 0.98 10 1.63 100 0.722 0.466 0.764- 115 0.97 31 1.67 101 0.490 0.581 0.766- 116 0.97 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 0.611 0.231 0.563- 96 0.98 111 0.080 0.016 0.619- 45 0.98 112 0.772 0.862 0.697- 97 0.97 113 0.148 0.273 0.674- 98 0.98 114 0.112 0.616 0.658- 99 0.98 115 0.800 0.528 0.765- 100 0.97 116 0.529 0.583 0.803- 101 0.97 117 0.371 0.653 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) 0.123625020 0.130482210 0.386154560 0.369294170 0.124380760 0.307290300 0.302327330 0.089459490 0.608964830 0.096004230 0.397925680 0.149815050 0.089000070 0.382379780 0.462705950 0.347043490 0.371267680 0.228768240 0.341495660 0.347382760 0.536674840 0.124430330 0.631606670 0.382112690 0.375187010 0.624676660 0.306800810 0.316549640 0.594970890 0.613544670 0.109090890 0.896440360 0.146722060 0.083862180 0.876411890 0.463702690 0.355194920 0.872171410 0.228633580 0.340813980 0.841879420 0.538715130 0.620370310 0.173617620 0.386868490 0.865041150 0.099330540 0.308339930 0.809617420 0.124827890 0.617999790 0.592240810 0.369427990 0.148677110 0.595593870 0.425107410 0.461124310 0.842476520 0.347975970 0.229625940 0.833836860 0.354017180 0.536231110 0.627749010 0.679243450 0.385284490 0.871438600 0.605047320 0.305213990 0.812821420 0.660490500 0.654423630 0.599547400 0.869953600 0.147739500 0.585614060 0.925299620 0.463364780 0.852574110 0.850727590 0.226574330 0.835813160 0.856740880 0.545588440 0.962991290 0.389071560 0.651039470 0.538306490 0.226617190 0.652778170 0.595846220 0.504595680 0.719226020 0.067046850 0.017639020 0.103492190 0.076961420 0.031157740 0.438628490 0.296933040 0.243178980 0.268554530 0.303033350 0.186596470 0.551946060 0.149876740 0.271098260 0.107741380 0.151646480 0.278991870 0.415129530 0.413633060 0.491998390 0.268031950 0.351663300 0.439650750 0.594557310 0.460644810 0.311345100 0.184231860 0.443904030 0.377355710 0.480801150 0.218178070 0.437929030 0.194546860 0.193598900 0.406065830 0.513899430 0.262802610 0.072679470 0.356440280 0.149976280 0.072760780 0.637141510 0.009476160 0.147120430 0.336272340 0.896977150 0.232009550 0.658389490 0.046251230 0.522757600 0.109855400 0.066362640 0.529513550 0.431412990 0.303785920 0.744578170 0.268378070 0.371568870 0.688193190 0.560381190 0.161264910 0.765039570 0.106799920 0.139507900 0.780711860 0.412271060 0.417217450 0.994669700 0.268445630 0.373847750 0.944625170 0.591711190 0.472062530 0.811824980 0.185739460 0.435303740 0.872663410 0.483783860 0.228983730 0.937404740 0.192317520 0.181823590 0.868179150 0.519946490 0.272546440 0.579792210 0.358567760 0.024192790 0.644730000 0.327131680 0.924337950 0.541865120 0.678746780 0.553436000 0.990237700 0.104660880 0.571013320 0.082684920 0.441647420 0.812901370 0.197340870 0.256636420 0.780505100 0.201818220 0.556652340 0.645962970 0.239250630 0.108424000 0.654280170 0.327117700 0.410358680 0.874548190 0.447314850 0.283705700 0.917719010 0.429991010 0.586157860 0.970587300 0.331748480 0.186042480 0.941926720 0.328921910 0.487272850 0.711736260 0.407738150 0.194696580 0.702112970 0.437589870 0.514478870 0.754273190 0.099930330 0.359976310 0.664479130 0.108376780 0.653620410 0.503729170 0.188385610 0.338070050 0.390316840 0.152352340 0.662764210 0.549668410 0.491430750 0.105868170 0.583337230 0.581455360 0.438217320 0.821626080 0.698119510 0.251577470 0.825290470 0.719340220 0.587459070 0.650078860 0.738298310 0.107660150 0.643911890 0.833153290 0.411079860 0.885036570 0.947042590 0.281722130 0.878519780 0.979180450 0.595151610 0.980575050 0.837050610 0.183015100 0.932122710 0.831030040 0.486156630 0.722243160 0.911967440 0.191782260 0.688211750 0.907653050 0.519284310 0.771688900 0.624455430 0.359925960 0.663426650 0.588816310 0.664408000 0.515654500 0.683876040 0.334365410 0.404717780 0.606580700 0.672708750 0.550735640 0.350501660 0.697952320 0.539970000 0.278003130 0.585250880 0.837808250 0.786407880 0.699916950 0.119991030 0.369655890 0.672750480 0.161058750 0.649975340 0.624967050 0.722188280 0.466234020 0.764484510 0.489611690 0.581301880 0.765577100 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 0.610914390 0.230746220 0.562679960 0.079990960 0.015802770 0.618993200 0.772447260 0.861639880 0.697268280 0.147549020 0.273003430 0.673974920 0.112279220 0.615522840 0.658402480 0.799990910 0.527980600 0.765354200 0.529321170 0.582505140 0.803358460 0.371375330 0.653432600 0.706292810 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 0.30232733 0.08945949 0.60896483 0.09600423 0.39792568 0.14981505 0.08900007 0.38237978 0.46270595 0.34704349 0.37126768 0.22876824 0.34149566 0.34738276 0.53667484 0.12443033 0.63160667 0.38211269 0.37518701 0.62467666 0.30680081 0.31654964 0.59497089 0.61354467 0.10909089 0.89644036 0.14672206 0.08386218 0.87641189 0.46370269 0.35519492 0.87217141 0.22863358 0.34081398 0.84187942 0.53871513 0.62037031 0.17361762 0.38686849 0.86504115 0.09933054 0.30833993 0.80961742 0.12482789 0.61799979 0.59224081 0.36942799 0.14867711 0.59559387 0.42510741 0.46112431 0.84247652 0.34797597 0.22962594 0.83383686 0.35401718 0.53623111 0.62774901 0.67924345 0.38528449 0.87143860 0.60504732 0.30521399 0.81282142 0.66049050 0.65442363 0.59954740 0.86995360 0.14773950 0.58561406 0.92529962 0.46336478 0.85257411 0.85072759 0.22657433 0.83581316 0.85674088 0.54558844 0.96299129 0.38907156 0.65103947 0.53830649 0.22661719 0.65277817 0.59584622 0.50459568 0.71922602 0.06704685 0.01763902 0.10349219 0.07696142 0.03115774 0.43862849 0.29693304 0.24317898 0.26855453 0.30303335 0.18659647 0.55194606 0.14987674 0.27109826 0.10774138 0.15164648 0.27899187 0.41512953 0.41363306 0.49199839 0.26803195 0.35166330 0.43965075 0.59455731 0.46064481 0.31134510 0.18423186 0.44390403 0.37735571 0.48080115 0.21817807 0.43792903 0.19454686 0.19359890 0.40606583 0.51389943 0.26280261 0.07267947 0.35644028 0.14997628 0.07276078 0.63714151 0.00947616 0.14712043 0.33627234 0.89697715 0.23200955 0.65838949 0.04625123 0.52275760 0.10985540 0.06636264 0.52951355 0.43141299 0.30378592 0.74457817 0.26837807 0.37156887 0.68819319 0.56038119 0.16126491 0.76503957 0.10679992 0.13950790 0.78071186 0.41227106 0.41721745 0.99466970 0.26844563 0.37384775 0.94462517 0.59171119 0.47206253 0.81182498 0.18573946 0.43530374 0.87266341 0.48378386 0.22898373 0.93740474 0.19231752 0.18182359 0.86817915 0.51994649 0.27254644 0.57979221 0.35856776 0.02419279 0.64473000 0.32713168 0.92433795 0.54186512 0.67874678 0.55343600 0.99023770 0.10466088 0.57101332 0.08268492 0.44164742 0.81290137 0.19734087 0.25663642 0.78050510 0.20181822 0.55665234 0.64596297 0.23925063 0.10842400 0.65428017 0.32711770 0.41035868 0.87454819 0.44731485 0.28370570 0.91771901 0.42999101 0.58615786 0.97058730 0.33174848 0.18604248 0.94192672 0.32892191 0.48727285 0.71173626 0.40773815 0.19469658 0.70211297 0.43758987 0.51447887 0.75427319 0.09993033 0.35997631 0.66447913 0.10837678 0.65362041 0.50372917 0.18838561 0.33807005 0.39031684 0.15235234 0.66276421 0.54966841 0.49143075 0.10586817 0.58333723 0.58145536 0.43821732 0.82162608 0.69811951 0.25157747 0.82529047 0.71934022 0.58745907 0.65007886 0.73829831 0.10766015 0.64391189 0.83315329 0.41107986 0.88503657 0.94704259 0.28172213 0.87851978 0.97918045 0.59515161 0.98057505 0.83705061 0.18301510 0.93212271 0.83103004 0.48615663 0.72224316 0.91196744 0.19178226 0.68821175 0.90765305 0.51928431 0.77168890 0.62445543 0.35992596 0.66342665 0.58881631 0.66440800 0.51565450 0.68387604 0.33436541 0.40471778 0.60658070 0.67270875 0.55073564 0.35050166 0.69795232 0.53997000 0.27800313 0.58525088 0.83780825 0.78640788 0.69991695 0.11999103 0.36965589 0.67275048 0.16105875 0.64997534 0.62496705 0.72218828 0.46623402 0.76448451 0.48961169 0.58130188 0.76557710 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 0.61091439 0.23074622 0.56267996 0.07999096 0.01580277 0.61899320 0.77244726 0.86163988 0.69726828 0.14754902 0.27300343 0.67397492 0.11227922 0.61552284 0.65840248 0.79999091 0.52798060 0.76535420 0.52932117 0.58250514 0.80335846 0.37137533 0.65343260 0.70629281 position of ions in cartesian coordinates (Angst): 1.20464175 1.27146041 9.04670546 3.59852057 1.21200593 7.19909882 2.94597425 0.87172190 14.26663317 0.93549594 3.87751516 3.50981905 0.86724516 3.72603094 10.84012693 3.38170282 3.61775108 5.35950912 3.32764299 3.38500878 12.57304642 1.21248895 6.15457751 8.95201383 3.65594229 6.08704927 7.18763120 3.08456099 5.79758674 14.37392819 1.06301654 8.73520173 3.43735747 0.81717992 8.54003791 10.86347824 3.46113296 8.49871731 5.35635435 3.32100048 8.20354247 12.62084568 6.04508682 1.69178565 9.06343119 8.42923778 0.96790857 7.22368921 7.88917122 1.21636291 14.47830132 5.77098397 3.59982455 3.48315976 5.80365726 4.14238264 10.80307277 8.20936080 3.39078920 5.37960304 8.12517319 3.44965669 12.56265085 6.11698723 6.61876553 9.02632174 8.49157658 5.89577470 7.15045569 7.92039202 6.43603079 15.33162739 5.84218172 8.47710626 3.46119373 5.70641080 9.01641559 10.85556179 8.30775495 8.28976187 5.30811090 8.14443089 8.34835729 12.78187138 9.38369529 3.79123778 15.25234437 5.24543070 2.20823042 15.29307808 5.80611624 4.91694178 16.84979704 0.65332596 0.17188026 2.42458191 0.74993670 0.30361099 10.27604790 2.89341056 2.36961380 6.29160959 2.95285393 1.81825571 12.93081567 1.46044692 2.64166820 2.52413057 1.47769183 2.71858606 9.72552179 4.03057290 4.79418975 6.27936675 3.42671973 4.28409760 13.92909840 4.48867043 3.03384628 4.31612506 4.32554292 3.67707479 11.26405549 2.12599693 4.26732061 4.55778158 1.88648963 3.95683539 12.03947140 2.56083273 0.70821201 8.35056882 1.46141686 0.70900432 14.92674741 0.09233874 1.43358855 7.87808077 8.74043238 2.26077530 15.42453829 0.45068679 5.09391734 2.57365716 0.64665880 5.15974948 10.10700548 2.96018722 7.25540795 6.28747554 3.62068597 6.70597467 13.12843120 1.57141689 7.45479038 2.50207435 1.35940962 7.60750619 9.65855447 4.06550034 9.69237985 6.28905832 3.64289211 9.20472994 13.86242041 4.59992835 7.91068239 4.35144463 4.24173894 8.50351152 11.33393346 2.23129074 9.13437176 4.50555332 1.77174724 8.45981545 12.18113998 2.65577973 5.64968083 8.40041074 0.23574229 6.28245543 7.66393632 9.00704477 5.28010713 15.90146236 5.39285748 9.64919302 2.45196161 5.56413651 0.80570832 10.34677443 7.92117108 1.92295259 6.01239592 7.60549146 1.96658132 13.04107289 6.29446989 2.33133470 2.54012278 6.37551535 3.18753955 9.61375184 8.52187742 4.35877904 6.64656635 8.94254770 4.18997000 13.73231877 9.45771324 3.23266335 4.35854369 9.17843538 3.20512035 11.41567240 6.93538587 3.97313101 4.56128917 6.84161346 4.26401572 12.05304633 7.34987933 0.97375311 8.43340980 6.47489728 1.05605802 15.31280981 4.90849823 1.83568967 7.92019695 3.80337219 1.48456995 15.52702783 5.35614488 4.78865849 2.48024561 5.68422464 5.66588709 10.26641514 8.00618744 6.80269990 5.89387646 8.04189443 7.00948129 13.76280311 6.33457644 7.19421499 2.52222754 6.27448351 8.11851227 9.63064741 8.62407955 9.22828605 6.60009591 8.56057786 9.54144764 13.94302147 9.55503707 8.15648900 4.28761920 9.08290197 8.09782264 11.38952196 7.03776847 8.88650256 4.49301342 6.70615552 8.84446177 12.16562664 7.51958358 6.08489354 8.43223021 6.46464157 5.73761455 15.56553801 5.02470246 6.66390697 7.83340583 3.94369956 5.91071645 15.76000533 5.36654431 3.41540034 16.35140361 5.26164047 2.70895146 13.71107034 8.16387169 7.66301003 16.39743033 1.16923099 3.60204528 15.76098297 1.56940800 6.33356771 14.64152806 7.03723370 4.54313349 17.91009847 4.77093298 5.66439154 17.93569531 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 5.95294531 2.24846501 13.18228605 0.77945751 0.15398725 14.50157461 7.52697328 8.39609472 16.33537814 1.43776487 2.66023278 15.78966875 1.09408465 5.99785152 15.42484261 7.79536742 5.14481192 17.93047328 5.15787486 5.67611649 18.82082493 3.61880006 6.36725635 16.54680194 -------------------------------------------------------------------------------------------------------- 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 426137. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12071. 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 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) : 0.4238150E+04 (-0.2386398E+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 = 46035.98017924 -Hartree energ DENC = -76141.55694667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.09864595 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.01797856 eigenvalues EBANDS = -1929.41402341 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4238.14979294 eV energy without entropy = 4238.16777150 energy(sigma->0) = 4238.15578579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3375 total energy-change (2. order) :-0.4667189E+04 (-0.4569203E+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 = 46035.98017924 -Hartree energ DENC = -76141.55694667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.09864595 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01485286 eigenvalues EBANDS = -6596.63633631 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -429.03968854 eV energy without entropy = -429.05454140 energy(sigma->0) = -429.04463949 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5137896E+03 (-0.5115977E+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 = 46035.98017924 -Hartree energ DENC = -76141.55694667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.09864595 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.15331836 eigenvalues EBANDS = -7110.56440098 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.82928770 eV energy without entropy = -942.98260606 energy(sigma->0) = -942.88039382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1222381E+02 (-0.1217857E+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 = 46035.98017924 -Hartree energ DENC = -76141.55694667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.09864595 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.16173731 eigenvalues EBANDS = -7122.79663328 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.05310106 eV energy without entropy = -955.21483837 energy(sigma->0) = -955.10701349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4007819E+00 (-0.4002375E+00) number of electron 560.0000181 magnetization augmentation part 51.8948529 magnetization Broyden mixing: rms(total) = 0.81242E+01 rms(broyden)= 0.81185E+01 rms(prec ) = 0.84370E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46035.98017924 -Hartree energ DENC = -76141.55694667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.09864595 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.16040663 eigenvalues EBANDS = -7123.19608448 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.45388293 eV energy without entropy = -955.61428956 energy(sigma->0) = -955.50735181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.1079160E+03 (-0.4710063E+02) number of electron 560.0000155 magnetization augmentation part 42.2588480 magnetization Broyden mixing: rms(total) = 0.37634E+01 rms(broyden)= 0.37610E+01 rms(prec ) = 0.37974E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1318 1.1318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46035.98017924 -Hartree energ DENC = -77469.83373383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.93315325 PAW double counting = 45878.49579277 -45481.86570361 entropy T*S EENTRO = 0.07973477 eigenvalues EBANDS = -5747.04448867 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.53789509 eV energy without entropy = -847.61762986 energy(sigma->0) = -847.56447334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) : 0.7039290E+00 (-0.1494477E+01) number of electron 560.0000155 magnetization augmentation part 41.5743003 magnetization Broyden mixing: rms(total) = 0.14851E+01 rms(broyden)= 0.14848E+01 rms(prec ) = 0.15145E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2896 1.2506 1.3286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46035.98017924 -Hartree energ DENC = -77686.48250932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.08553341 PAW double counting = 65419.61747839 -65022.67200687 entropy T*S EENTRO = 0.11145624 eigenvalues EBANDS = -5541.19126822 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.83396613 eV energy without entropy = -846.94542236 energy(sigma->0) = -846.87111821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.2610113E+00 (-0.2527579E+00) number of electron 560.0000157 magnetization augmentation part 41.7909222 magnetization Broyden mixing: rms(total) = 0.59953E+00 rms(broyden)= 0.59943E+00 rms(prec ) = 0.61845E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4793 1.0781 1.0781 2.2818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46035.98017924 -Hartree energ DENC = -77797.48170292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.19731103 PAW double counting = 75963.55192074 -75566.62793265 entropy T*S EENTRO = 0.01175205 eigenvalues EBANDS = -5433.92165330 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57295482 eV energy without entropy = -846.58470686 energy(sigma->0) = -846.57687217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) : 0.1171950E+00 (-0.6991322E-01) number of electron 560.0000156 magnetization augmentation part 41.7142456 magnetization Broyden mixing: rms(total) = 0.14097E+00 rms(broyden)= 0.14078E+00 rms(prec ) = 0.15840E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4340 2.4887 1.2188 0.9339 1.0945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46035.98017924 -Hartree energ DENC = -77908.96823312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.19380970 PAW double counting = 82499.31976699 -82102.93744019 entropy T*S EENTRO = 0.05019631 eigenvalues EBANDS = -5326.81120978 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45575984 eV energy without entropy = -846.50595615 energy(sigma->0) = -846.47249195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) :-0.1265446E-01 (-0.2135359E-01) number of electron 560.0000152 magnetization augmentation part 41.6790538 magnetization Broyden mixing: rms(total) = 0.17304E+00 rms(broyden)= 0.17226E+00 rms(prec ) = 0.19490E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2160 2.5093 1.2435 1.0811 0.8434 0.4027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46035.98017924 -Hartree energ DENC = -77952.11940246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.37174030 PAW double counting = 83088.06001078 -82691.70278827 entropy T*S EENTRO = 0.10179850 eigenvalues EBANDS = -5284.87712339 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46841430 eV energy without entropy = -846.57021280 energy(sigma->0) = -846.50234714 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3498 total energy-change (2. order) : 0.5638814E-01 (-0.4174164E-02) number of electron 560.0000155 magnetization augmentation part 41.6779644 magnetization Broyden mixing: rms(total) = 0.12690E+00 rms(broyden)= 0.12659E+00 rms(prec ) = 0.13999E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0976 2.5388 1.2340 1.0982 0.6671 0.5237 0.5237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46035.98017924 -Hartree energ DENC = -77953.21568370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.45215507 PAW double counting = 83040.15113714 -82643.77395122 entropy T*S EENTRO = 0.12648678 eigenvalues EBANDS = -5283.84952047 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41202616 eV energy without entropy = -846.53851295 energy(sigma->0) = -846.45418843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3444 total energy-change (2. order) :-0.8311821E-02 (-0.2045309E-01) number of electron 560.0000155 magnetization augmentation part 41.6799829 magnetization Broyden mixing: rms(total) = 0.12935E+00 rms(broyden)= 0.12843E+00 rms(prec ) = 0.15448E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0745 2.5576 1.4598 1.0558 0.9142 0.9142 0.3099 0.3099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46035.98017924 -Hartree energ DENC = -77959.14039165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.53132421 PAW double counting = 83022.81545042 -82626.41952043 entropy T*S EENTRO = 0.11410252 eigenvalues EBANDS = -5278.01865329 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.42033799 eV energy without entropy = -846.53444051 energy(sigma->0) = -846.45837216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.2349512E-01 (-0.3126364E-02) number of electron 560.0000154 magnetization augmentation part 41.6821037 magnetization Broyden mixing: rms(total) = 0.69557E-01 rms(broyden)= 0.68741E-01 rms(prec ) = 0.79545E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0263 2.5775 1.5341 1.0611 0.9997 0.9997 0.4530 0.2926 0.2926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46035.98017924 -Hartree energ DENC = -77971.94653538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.64670403 PAW double counting = 82780.62841102 -82384.17676460 entropy T*S EENTRO = 0.13468510 eigenvalues EBANDS = -5265.38069328 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.39684286 eV energy without entropy = -846.53152797 energy(sigma->0) = -846.44173790 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3480 total energy-change (2. order) : 0.3726225E-02 (-0.3528515E-02) number of electron 560.0000154 magnetization augmentation part 41.6803088 magnetization Broyden mixing: rms(total) = 0.42915E-01 rms(broyden)= 0.42735E-01 rms(prec ) = 0.56072E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0568 2.5286 2.2224 1.0125 1.0125 0.8218 0.8218 0.4906 0.3004 0.3004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46035.98017924 -Hartree energ DENC = -77981.33395651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.72858758 PAW double counting = 82655.27434301 -82258.79129225 entropy T*S EENTRO = 0.13807856 eigenvalues EBANDS = -5256.10622726 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.39311664 eV energy without entropy = -846.53119521 energy(sigma->0) = -846.43914283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3273 total energy-change (2. order) : 0.1357647E-02 (-0.3750995E-02) number of electron 560.0000155 magnetization augmentation part 41.6808247 magnetization Broyden mixing: rms(total) = 0.61448E-01 rms(broyden)= 0.60991E-01 rms(prec ) = 0.76177E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0473 2.5616 2.1858 1.0391 1.0391 0.9645 0.8788 0.8788 0.3401 0.3401 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46035.98017924 -Hartree energ DENC = -77995.44799007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80985014 PAW double counting = 82406.28391898 -82009.74439750 entropy T*S EENTRO = 0.14415160 eigenvalues EBANDS = -5242.13464238 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.39175899 eV energy without entropy = -846.53591059 energy(sigma->0) = -846.43980953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.3188710E-02 (-0.9762062E-03) number of electron 560.0000155 magnetization augmentation part 41.6803013 magnetization Broyden mixing: rms(total) = 0.46198E-01 rms(broyden)= 0.46095E-01 rms(prec ) = 0.55041E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0565 2.5438 2.3536 1.1450 1.1450 1.0458 1.0458 0.7089 0.7089 0.3371 0.3371 0.2506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46035.98017924 -Hartree energ DENC = -78002.73137887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84804059 PAW double counting = 82385.70653749 -81989.15446493 entropy T*S EENTRO = 0.14460669 eigenvalues EBANDS = -5234.89926149 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38857028 eV energy without entropy = -846.53317698 energy(sigma->0) = -846.43677251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.3392232E-03 (-0.5908212E-03) number of electron 560.0000154 magnetization augmentation part 41.6794928 magnetization Broyden mixing: rms(total) = 0.35510E-01 rms(broyden)= 0.35467E-01 rms(prec ) = 0.42018E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0389 2.6355 2.4192 1.1749 1.1749 1.0665 1.0665 0.7473 0.7473 0.5132 0.3367 0.3367 0.2486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46035.98017924 -Hartree energ DENC = -78010.75133373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89017976 PAW double counting = 82355.72954907 -81959.16313142 entropy T*S EENTRO = 0.14452837 eigenvalues EBANDS = -5226.93537334 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38823106 eV energy without entropy = -846.53275943 energy(sigma->0) = -846.43640718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3282 total energy-change (2. order) :-0.1033328E-03 (-0.3183356E-03) number of electron 560.0000155 magnetization augmentation part 41.6799897 magnetization Broyden mixing: rms(total) = 0.12403E-01 rms(broyden)= 0.12148E-01 rms(prec ) = 0.17493E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0502 2.8399 2.5699 1.1387 1.1387 1.1261 1.1261 0.7859 0.7859 0.6087 0.6087 0.3375 0.3375 0.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46035.98017924 -Hartree energ DENC = -78016.28833378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91691103 PAW double counting = 82350.64346778 -81954.06761103 entropy T*S EENTRO = 0.14418829 eigenvalues EBANDS = -5221.43430692 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38833439 eV energy without entropy = -846.53252268 energy(sigma->0) = -846.43639716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3336 total energy-change (2. order) :-0.2038647E-02 (-0.2076890E-03) number of electron 560.0000155 magnetization augmentation part 41.6806817 magnetization Broyden mixing: rms(total) = 0.13122E-01 rms(broyden)= 0.13079E-01 rms(prec ) = 0.17669E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0950 3.1028 2.6059 1.3486 1.3486 1.2047 1.2047 0.7594 0.7594 0.8026 0.8026 0.4667 0.3373 0.3373 0.2490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46035.98017924 -Hartree energ DENC = -78023.31546581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94154614 PAW double counting = 82327.28786236 -81930.70044003 entropy T*S EENTRO = 0.14626321 eigenvalues EBANDS = -5214.44748914 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.39037304 eV energy without entropy = -846.53663625 energy(sigma->0) = -846.43912744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.3533770E-02 (-0.1776372E-03) number of electron 560.0000155 magnetization augmentation part 41.6797927 magnetization Broyden mixing: rms(total) = 0.10283E-01 rms(broyden)= 0.10221E-01 rms(prec ) = 0.12669E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1597 3.7938 2.6088 2.2250 1.1063 1.1063 1.0275 1.0275 0.7876 0.7876 0.7702 0.7702 0.4621 0.3372 0.3372 0.2491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46035.98017924 -Hartree energ DENC = -78031.69764205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96867533 PAW double counting = 82361.19795018 -81964.61086800 entropy T*S EENTRO = 0.14621080 eigenvalues EBANDS = -5206.09558331 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.39390681 eV energy without entropy = -846.54011761 energy(sigma->0) = -846.44264375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.2957820E-02 (-0.7942618E-04) number of electron 560.0000155 magnetization augmentation part 41.6792035 magnetization Broyden mixing: rms(total) = 0.81022E-02 rms(broyden)= 0.80790E-02 rms(prec ) = 0.96007E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1782 4.1430 2.6530 2.1534 1.1449 1.1449 1.0763 1.0630 1.0630 0.7748 0.7748 0.7364 0.7364 0.4635 0.3372 0.3372 0.2491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46035.98017924 -Hartree energ DENC = -78037.70712749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98642453 PAW double counting = 82391.85989312 -81995.27525809 entropy T*S EENTRO = 0.14683168 eigenvalues EBANDS = -5200.10497862 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.39686463 eV energy without entropy = -846.54369631 energy(sigma->0) = -846.44580852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1479628E-02 (-0.5228454E-04) number of electron 560.0000155 magnetization augmentation part 41.6786337 magnetization Broyden mixing: rms(total) = 0.36758E-02 rms(broyden)= 0.36245E-02 rms(prec ) = 0.45305E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2213 5.0143 2.6251 2.3377 1.1822 1.1822 1.1044 1.1044 0.8016 0.8016 0.8537 0.8537 0.7570 0.7570 0.4638 0.3372 0.3372 0.2491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46035.98017924 -Hartree energ DENC = -78040.15910856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99043700 PAW double counting = 82387.22569397 -81990.64306066 entropy T*S EENTRO = 0.14773944 eigenvalues EBANDS = -5197.65739568 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.39834426 eV energy without entropy = -846.54608370 energy(sigma->0) = -846.44759074 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.1060815E-02 (-0.1090347E-04) number of electron 560.0000155 magnetization augmentation part 41.6787165 magnetization Broyden mixing: rms(total) = 0.32774E-02 rms(broyden)= 0.32713E-02 rms(prec ) = 0.38871E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2634 5.5903 2.6809 2.4219 1.3314 1.2389 1.2389 1.1004 0.8939 0.8939 0.7751 0.7751 0.8168 0.7980 0.7980 0.4651 0.3372 0.3372 0.2491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46035.98017924 -Hartree energ DENC = -78041.92451333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99306861 PAW double counting = 82393.89656422 -81997.31506982 entropy T*S EENTRO = 0.14766691 eigenvalues EBANDS = -5195.89447190 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.39940507 eV energy without entropy = -846.54707199 energy(sigma->0) = -846.44862738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2445 total energy-change (2. order) :-0.6639001E-03 (-0.6565633E-05) number of electron 560.0000155 magnetization augmentation part 41.6787119 magnetization Broyden mixing: rms(total) = 0.15651E-02 rms(broyden)= 0.15444E-02 rms(prec ) = 0.19526E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3407 6.6756 2.9381 2.5550 1.5289 1.5289 1.1481 1.1481 0.9651 0.9651 0.7780 0.7780 0.8738 0.7609 0.7609 0.6807 0.3372 0.3372 0.2491 0.4648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46035.98017924 -Hartree energ DENC = -78042.83988224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99179360 PAW double counting = 82395.31379291 -81998.73339205 entropy T*S EENTRO = 0.14780128 eigenvalues EBANDS = -5194.97753271 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40006897 eV energy without entropy = -846.54787025 energy(sigma->0) = -846.44933607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2265 total energy-change (2. order) :-0.4573679E-03 (-0.3153005E-05) number of electron 560.0000155 magnetization augmentation part 41.6787674 magnetization Broyden mixing: rms(total) = 0.89301E-03 rms(broyden)= 0.88949E-03 rms(prec ) = 0.11248E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3887 7.2207 3.1154 2.5990 2.0666 1.6028 0.9609 0.9609 1.0252 1.0252 1.0001 1.0001 0.7810 0.7810 0.7809 0.7809 0.6855 0.3372 0.3372 0.2491 0.4651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46035.98017924 -Hartree energ DENC = -78043.36188528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99052798 PAW double counting = 82397.77855318 -82001.19899096 entropy T*S EENTRO = 0.14764570 eigenvalues EBANDS = -5194.45372720 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40052634 eV energy without entropy = -846.54817205 energy(sigma->0) = -846.44974158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2058 total energy-change (2. order) :-0.1844505E-03 (-0.1793901E-05) number of electron 560.0000155 magnetization augmentation part 41.6788029 magnetization Broyden mixing: rms(total) = 0.44918E-03 rms(broyden)= 0.44532E-03 rms(prec ) = 0.55011E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4077 7.3820 3.4465 2.5977 2.1514 1.7321 1.0025 1.0025 1.0584 1.0584 1.0586 1.0586 0.7804 0.7804 0.7668 0.7668 0.7653 0.7653 0.3372 0.3372 0.2491 0.4650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46035.98017924 -Hartree energ DENC = -78043.50339474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99052234 PAW double counting = 82395.80000645 -81999.21998394 entropy T*S EENTRO = 0.14764616 eigenvalues EBANDS = -5194.31285730 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40071079 eV energy without entropy = -846.54835695 energy(sigma->0) = -846.44992618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.6526688E-04 (-0.5325670E-06) number of electron 560.0000155 magnetization augmentation part 41.6788128 magnetization Broyden mixing: rms(total) = 0.37981E-03 rms(broyden)= 0.37928E-03 rms(prec ) = 0.44493E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4270 7.5586 3.6467 2.5893 2.1625 2.1625 1.1680 1.1680 1.1012 1.1012 0.9586 0.9586 0.7806 0.7806 0.7876 0.7876 0.7977 0.7977 0.6991 0.3372 0.3372 0.4651 0.2491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46035.98017924 -Hartree energ DENC = -78043.48496165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99035268 PAW double counting = 82395.34987704 -81998.76969200 entropy T*S EENTRO = 0.14760385 eigenvalues EBANDS = -5194.33130622 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40077606 eV energy without entropy = -846.54837991 energy(sigma->0) = -846.44997734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.2307580E-04 (-0.2822471E-06) number of electron 560.0000155 magnetization augmentation part 41.6787990 magnetization Broyden mixing: rms(total) = 0.45058E-03 rms(broyden)= 0.45022E-03 rms(prec ) = 0.51813E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4287 7.5372 3.5158 2.5630 2.2626 2.2626 1.3342 1.3342 1.2297 0.9978 0.9978 1.1010 0.7802 0.7802 0.8460 0.8460 0.8052 0.8052 0.7369 0.7369 0.3372 0.3372 0.2491 0.4650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46035.98017924 -Hartree energ DENC = -78043.49301023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99056140 PAW double counting = 82395.56119492 -81998.98096466 entropy T*S EENTRO = 0.14757738 eigenvalues EBANDS = -5194.32350817 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40079914 eV energy without entropy = -846.54837651 energy(sigma->0) = -846.44999160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.9504838E-05 (-0.1148340E-06) number of electron 560.0000155 magnetization augmentation part 41.6787990 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46035.98017924 -Hartree energ DENC = -78043.50311653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99082551 PAW double counting = 82394.90591695 -81998.32560020 entropy T*S EENTRO = 0.14757716 eigenvalues EBANDS = -5194.31376176 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40080864 eV energy without entropy = -846.54838580 energy(sigma->0) = 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 483.59719 483.59719 483.59719 Ewald 57485.78970 57431.89731-68881.89547 14.62617 312.07423 -148.36809 Hartree 67587.57868 67204.50959-56748.61800 34.16787 301.93464 -42.00624 E(xc) -2611.15418 -2609.45339 -2610.88734 0.80157 -0.15211 -0.36096 Local ************************117740.32656 -24.37302 -615.98940 147.92809 n-local -803.75503 -795.23165 -779.54018 -8.86180 -0.55775 -4.05652 augment 336.99473 331.33111 328.85720 -0.41272 0.25371 3.11088 Kinetic 10558.19330 10467.05823 10427.02636 -8.40302 3.11908 46.74949 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.8551348 -25.2584871 -41.1336704 7.5450444 0.6823957 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-.957E+02 -.789E+02 0.543E+02 0.128E-11 -.185E-12 -.253E-11 0.957E+02 0.788E+02 -.543E+02 0.679E-03 -.261E-02 0.309E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.20464 1.27146 9.04671 -0.037047 0.027422 0.035608 3.59852 1.21201 7.19910 -0.052440 -0.050377 0.033276 2.94597 0.87172 14.26663 -0.011390 -0.126762 0.191889 0.93550 3.87752 3.50982 -0.012649 -0.010214 0.089672 0.86725 3.72603 10.84013 -0.288720 0.314460 -0.753883 3.38170 3.61775 5.35951 0.017901 0.014212 0.085049 3.32764 3.38501 12.57305 0.188266 0.244507 -0.061463 1.21249 6.15458 8.95201 -0.038206 -0.169328 0.112825 3.65594 6.08705 7.18763 0.037294 0.030613 0.123161 3.08456 5.79759 14.37393 0.027879 -0.108012 -0.044723 1.06302 8.73520 3.43736 0.021475 -0.009152 0.094033 0.81718 8.54004 10.86348 0.225301 -0.017001 -0.038821 3.46113 8.49872 5.35635 -0.000493 -0.050675 0.110734 3.32100 8.20354 12.62085 -0.050011 -0.000648 -0.094669 6.04509 1.69179 9.06343 0.056776 -0.080390 -0.202363 8.42924 0.96791 7.22369 0.056823 -0.002022 0.011666 7.88917 1.21636 14.47830 -0.152573 -0.014599 -0.098889 5.77098 3.59982 3.48316 0.010378 0.020809 0.077857 5.80366 4.14238 10.80307 -0.185692 0.892087 -0.244618 8.20936 3.39079 5.37960 0.031802 -0.006626 0.103021 8.12517 3.44966 12.56265 -0.074734 -0.008430 -0.049530 6.11699 6.61877 9.02632 -0.068174 -0.062033 0.147433 8.49158 5.89577 7.15046 -0.025191 0.036326 0.105251 7.92039 6.43603 15.33163 0.118570 0.025906 -0.273795 5.84218 8.47711 3.46119 -0.003214 0.009790 0.086637 5.70641 9.01642 10.85556 0.340011 -0.672498 0.462319 8.30775 8.28976 5.30811 0.002377 -0.014766 0.124850 8.14443 8.34836 12.78187 -0.178602 -0.131435 -0.005231 9.38370 3.79124 15.25234 0.031591 0.156580 -0.114641 5.24543 2.20823 15.29308 0.020973 -0.151154 -0.119437 5.80612 4.91694 16.84980 -0.071225 0.008360 -0.068052 0.65333 0.17188 2.42458 -0.010745 -0.011443 -0.033157 0.74994 0.30361 10.27605 -0.120495 0.027856 -0.114947 2.89341 2.36961 6.29161 -0.005722 0.042706 -0.024907 2.95285 1.81826 12.93082 -0.004221 -0.014521 -0.072354 1.46045 2.64167 2.52413 0.008282 0.008285 -0.042360 1.47769 2.71859 9.72552 -0.030664 -0.106949 -0.066697 4.03057 4.79419 6.27937 0.006365 -0.115888 -0.066753 3.42672 4.28410 13.92910 -0.022759 0.002358 0.025131 4.48867 3.03385 4.31613 0.059528 -0.021762 -0.054378 4.32554 3.67707 11.26406 -0.531412 -0.725352 1.276151 2.12600 4.26732 4.55778 -0.077547 0.019672 -0.058068 1.88649 3.95684 12.03947 0.013680 -0.036267 0.046756 2.56083 0.70821 8.35057 0.034835 -0.000451 -0.027103 1.46142 0.70900 14.92675 0.007796 0.022948 -0.057440 0.09234 1.43359 7.87808 -0.018991 0.028297 -0.044738 8.74043 2.26078 15.42454 -0.012084 0.015260 0.100709 0.45069 5.09392 2.57366 0.005701 -0.002411 -0.019231 0.64666 5.15975 10.10701 -0.244898 0.133804 -0.359825 2.96019 7.25541 6.28748 -0.027733 0.086545 -0.075122 3.62069 6.70597 13.12843 0.038145 -0.067813 0.022795 1.57142 7.45479 2.50207 0.002236 -0.012117 -0.033771 1.35941 7.60751 9.65855 -0.023878 0.099074 0.080040 4.06550 9.69238 6.28906 0.015894 -0.065346 -0.047506 3.64289 9.20473 13.86242 0.001439 0.038236 0.061824 4.59993 7.91068 4.35144 0.062450 0.008604 -0.050408 4.24174 8.50351 11.33393 0.309443 0.217277 -0.398976 2.23129 9.13437 4.50555 -0.073644 0.022751 -0.059653 1.77175 8.45982 12.18114 0.018370 0.017611 -0.008156 2.65578 5.64968 8.40041 0.015431 0.021378 -0.055832 0.23574 6.28246 7.66394 0.010178 0.049282 -0.059449 9.00704 5.28011 15.90146 -0.139105 0.074364 0.028833 5.39286 9.64919 2.45196 0.026308 -0.017964 -0.029012 5.56414 0.80571 10.34677 0.075021 -0.034294 0.236684 7.92117 1.92295 6.01240 -0.023216 0.067080 -0.032076 7.60549 1.96658 13.04107 0.026443 0.035406 0.054257 6.29447 2.33133 2.54012 -0.008105 -0.005397 -0.032656 6.37552 3.18754 9.61375 0.069555 -0.061935 0.188992 8.52188 4.35878 6.64657 -0.005057 -0.109496 -0.091378 8.94255 4.18997 13.73232 0.006653 -0.005341 0.055809 9.45771 3.23266 4.35854 0.092261 -0.015666 -0.078965 9.17844 3.20512 11.41567 1.081417 -0.331804 -1.699092 6.93539 3.97313 4.56129 -0.068157 0.020549 -0.053113 6.84161 4.26402 12.05305 -0.004413 -0.009970 -0.005758 7.34988 0.97375 8.43341 -0.086265 0.026873 0.054896 6.47490 1.05606 15.31281 -0.116572 0.124539 -0.022555 4.90850 1.83569 7.92020 0.033816 0.014408 0.046239 3.80337 1.48457 15.52703 0.093313 0.052211 -0.054519 5.35614 4.78866 2.48025 0.013254 0.010416 -0.047012 5.68422 5.66589 10.26642 -0.200294 0.034966 -0.337712 8.00619 6.80270 5.89388 -0.014756 0.079246 -0.073595 8.04189 7.00948 13.76280 0.026771 0.031365 0.062250 6.33458 7.19421 2.52223 0.012202 0.003698 -0.030416 6.27448 8.11851 9.63065 -0.020455 0.114114 -0.071541 8.62408 9.22829 6.60010 0.006725 -0.073893 -0.062570 8.56058 9.54145 13.94302 0.142492 0.033446 -0.004284 9.55504 8.15649 4.28762 0.093306 -0.005491 -0.074215 9.08290 8.09782 11.38952 -1.006710 0.302121 2.118303 7.03777 8.88650 4.49301 -0.084630 0.050602 -0.077582 6.70616 8.84446 12.16563 0.142537 -0.010478 0.085545 7.51958 6.08489 8.43223 0.016264 -0.018190 -0.045281 6.46464 5.73761 15.56554 0.032715 0.040121 0.099453 5.02470 6.66391 7.83341 -0.042186 0.013005 -0.094081 3.94370 5.91072 15.76001 0.112875 -0.069952 -0.182882 5.36654 3.41540 16.35140 -0.007058 -0.067294 -0.055330 5.26164 2.70895 13.71107 0.007021 -0.082754 0.120562 8.16387 7.66301 16.39743 -0.018374 -0.011801 0.044382 1.16923 3.60205 15.76098 0.015449 -0.051349 0.018842 1.56941 6.33357 14.64153 -0.137235 0.035608 0.006474 7.03723 4.54313 17.91010 0.187509 -0.109305 0.119329 4.77093 5.66439 17.93570 0.010025 -0.030726 -0.283983 0.96103 1.11568 2.52083 -0.000310 -0.002703 0.005275 1.90207 2.92574 1.70741 0.007061 -0.012047 0.017956 0.89076 5.98822 2.57460 -0.000042 -0.007148 0.010445 2.00258 7.70348 1.66802 0.001165 -0.010175 0.033755 5.72800 0.84158 2.53904 0.001621 -0.012048 -0.012353 6.67070 2.59686 1.68494 0.001564 -0.006038 0.022698 5.73064 5.71084 2.54542 0.005889 -0.005595 0.007932 6.72419 7.44694 1.66909 0.008083 -0.013554 0.029930 5.95295 2.24847 13.18229 0.009562 0.048397 -0.004289 0.77946 0.15399 14.50157 -0.015865 -0.011876 -0.009078 7.52697 8.39609 16.33538 0.065751 0.021548 0.044370 1.43776 2.66023 15.78967 0.055942 0.012712 0.013193 1.09408 5.99785 15.42484 -0.028235 0.022519 -0.036637 7.79537 5.14481 17.93047 0.209248 0.046506 -0.018307 5.15787 5.67612 18.82082 0.158351 -0.077884 0.284129 3.61880 6.36726 16.54680 -0.163167 0.189770 0.201995 ----------------------------------------------------------------------------------- total drift: 0.002109 -0.014768 0.033540 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.4008086408 eV energy without entropy= -846.5483858005 energy(sigma->0) = -846.45000103 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.517 2.115 2 0.619 0.978 0.513 2.110 3 0.630 0.984 0.501 2.116 4 0.627 0.982 0.504 2.113 5 0.625 1.000 0.533 2.158 6 0.619 0.975 0.509 2.103 7 0.607 0.932 0.477 2.016 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.631 0.995 0.509 2.135 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 0.627 0.999 0.528 2.154 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.949 0.474 2.042 18 0.629 0.982 0.501 2.112 19 0.622 0.987 0.519 2.128 20 0.617 0.981 0.520 2.118 21 0.636 1.031 0.557 2.225 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.617 0.932 0.457 2.006 25 0.629 0.983 0.501 2.112 26 0.616 0.968 0.504 2.088 27 0.617 0.981 0.519 2.116 28 0.597 0.880 0.421 1.898 29 0.623 0.957 0.475 2.055 30 0.622 0.961 0.483 2.065 31 0.610 0.922 0.454 1.986 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.237 34 1.234 2.988 0.006 4.228 35 1.237 2.977 0.006 4.220 36 1.238 2.972 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.232 2.996 0.005 4.234 39 1.237 3.006 0.006 4.248 40 1.235 2.990 0.006 4.230 41 1.234 2.978 0.005 4.217 42 1.234 2.991 0.005 4.230 43 1.239 3.006 0.006 4.251 44 1.235 2.992 0.006 4.232 45 1.239 2.969 0.010 4.218 46 1.230 3.006 0.005 4.240 47 1.236 2.964 0.006 4.206 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 4.238 52 1.238 2.972 0.010 4.219 53 1.233 3.002 0.005 4.240 54 1.233 2.993 0.005 4.231 55 1.241 2.985 0.007 4.233 56 1.235 2.990 0.006 4.231 57 1.232 3.006 0.005 4.243 58 1.234 2.992 0.005 4.231 59 1.234 2.995 0.005 4.234 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.240 2.952 0.006 4.198 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 2.987 0.007 4.237 67 1.238 2.973 0.010 4.221 68 1.236 2.989 0.006 4.231 69 1.233 3.002 0.005 4.240 70 1.242 2.997 0.007 4.245 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 2.949 0.006 4.195 77 1.231 3.006 0.005 4.241 78 1.243 2.970 0.007 4.220 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 2.959 0.004 4.192 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 2.949 0.005 4.187 87 1.229 3.008 0.004 4.242 88 1.238 2.951 0.005 4.195 89 1.233 2.993 0.005 4.232 90 1.229 2.982 0.004 4.215 91 1.231 3.009 0.005 4.244 92 1.239 2.971 0.006 4.217 93 1.230 3.008 0.005 4.243 94 1.240 2.991 0.010 4.241 95 1.227 3.000 0.004 4.231 96 1.247 2.975 0.011 4.232 97 1.245 2.951 0.011 4.207 98 1.246 2.957 0.011 4.214 99 1.243 2.965 0.011 4.219 100 1.246 2.951 0.011 4.207 101 1.248 2.947 0.011 4.206 102 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 0.154 0.006 0.000 0.161 116 0.156 0.006 0.000 0.163 117 0.152 0.006 0.000 0.158 -------------------------------------------------- tot 108.13 239.28 16.09 363.50 total amount of memory used by VASP MPI-rank0 426137. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12071. 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): 1076.595 User time (sec): 867.676 System time (sec): 208.919 Elapsed time (sec): 1077.336 Maximum memory used (kb): 945708. Average memory used (kb): N/A Minor page faults: 314263 Major page faults: 0 Voluntary context switches: 25451