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 2025.07.02 00:30:51 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 1.62 45 1.63 78 1.64 35 1.65 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 0.342 0.348 0.537- 39 1.63 43 1.64 35 1.66 41 1.66 8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.375 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.317 0.594 0.613- 39 1.61 94 1.63 51 1.63 99 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 88 1.63 59 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 0.538- 57 1.61 51 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 0.809 0.125 0.618- 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 0.813 0.661 0.654- 92 1.64 97 1.64 82 1.67 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 1.66 27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.835 0.857 0.546- 90 1.64 82 1.66 88 1.70 86 1.72 29 0.963 0.390 0.651- 98 1.62 70 1.63 62 1.67 47 1.68 30 0.538 0.227 0.653- 95 1.61 78 1.63 96 1.65 76 1.68 31 0.597 0.504 0.719- 95 1.64 92 1.66 100 1.67 101 1.67 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 0.186 0.552- 3 1.65 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 0.351 0.439 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 1.66 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 0.659- 17 1.65 29 1.68 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 0.371 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 0.944 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 0.869 0.520- 14 1.63 12 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 1.68 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 0.780 0.202 0.557- 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 0.430 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 0.109 0.654- 17 1.65 30 1.68 77 0.504 0.188 0.338- 15 1.62 2 1.62 78 0.390 0.153 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 0.588- 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 0.590 0.665- 24 1.64 31 1.66 93 0.516 0.684 0.334- 22 1.62 9 1.62 94 0.405 0.606 0.672- 117 0.97 10 1.63 95 0.550 0.351 0.698- 30 1.61 31 1.64 96 0.540 0.278 0.585- 110 0.98 30 1.65 97 0.838 0.787 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 0.97 10 1.63 100 0.723 0.467 0.765- 115 0.97 31 1.67 101 0.489 0.580 0.765- 116 0.98 31 1.67 102 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 0.773 0.862 0.698- 97 0.97 113 0.148 0.274 0.674- 98 0.98 114 0.112 0.616 0.658- 99 0.97 115 0.801 0.529 0.765- 100 0.97 116 0.530 0.582 0.803- 101 0.98 117 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 0.302268780 0.089092750 0.609176620 0.096004230 0.397925680 0.149815050 0.089000070 0.382379780 0.462705950 0.347043490 0.371267680 0.228768240 0.342377020 0.347986690 0.536553120 0.124430330 0.631606670 0.382112690 0.375187010 0.624676660 0.306800810 0.316634070 0.594458060 0.613432330 0.109090890 0.896440360 0.146722060 0.083862180 0.876411890 0.463702690 0.355194920 0.872171410 0.228633580 0.340762940 0.841823770 0.538489350 0.620370310 0.173617620 0.386868490 0.865041150 0.099330540 0.308339930 0.809043820 0.124944670 0.617953130 0.592240810 0.369427990 0.148677110 0.595593870 0.425107410 0.461124310 0.842476520 0.347975970 0.229625940 0.833705810 0.354279160 0.536202260 0.627749010 0.679243450 0.385284490 0.871438600 0.605047320 0.305213990 0.813262760 0.661260950 0.654251430 0.599547400 0.869953600 0.147739500 0.585614060 0.925299620 0.463364780 0.852574110 0.850727590 0.226574330 0.835425520 0.856863170 0.545579190 0.963180790 0.389853630 0.650876500 0.537951410 0.226510530 0.652628020 0.596944190 0.504213500 0.719441600 0.067046850 0.017639020 0.103492190 0.076961420 0.031157740 0.438628490 0.296933040 0.243178980 0.268554530 0.303031340 0.186402950 0.551656230 0.149876740 0.271098260 0.107741380 0.151646480 0.278991870 0.415129530 0.413633060 0.491998390 0.268031950 0.351110710 0.439106900 0.594538610 0.460644810 0.311345100 0.184231860 0.443904030 0.377355710 0.480801150 0.218178070 0.437929030 0.194546860 0.193670060 0.405925370 0.513949000 0.262802610 0.072679470 0.356440280 0.149822370 0.072700710 0.637003370 0.009476160 0.147120430 0.336272340 0.896727810 0.232259450 0.658582980 0.046251230 0.522757600 0.109855400 0.066362640 0.529513550 0.431412990 0.303785920 0.744578170 0.268378070 0.371297360 0.688024500 0.560285510 0.161264910 0.765039570 0.106799920 0.139507900 0.780711860 0.412271060 0.417217450 0.994669700 0.268445630 0.373779040 0.944436310 0.591909150 0.472062530 0.811824980 0.185739460 0.435303740 0.872663410 0.483783860 0.228983730 0.937404740 0.192317520 0.182031500 0.868521800 0.520015930 0.272546440 0.579792210 0.358567760 0.024192790 0.644730000 0.327131680 0.924028630 0.542298810 0.678754860 0.553436000 0.990237700 0.104660880 0.571013320 0.082684920 0.441647420 0.812901370 0.197340870 0.256636420 0.780318830 0.202173700 0.556813900 0.645962970 0.239250630 0.108424000 0.654280170 0.327117700 0.410358680 0.874548190 0.447314850 0.283705700 0.917541330 0.430094410 0.586257140 0.970587300 0.331748480 0.186042480 0.941926720 0.328921910 0.487272850 0.711736260 0.407738150 0.194696580 0.702205150 0.437579320 0.514440360 0.754273190 0.099930330 0.359976310 0.663887600 0.109068460 0.653719510 0.503729170 0.188385610 0.338070050 0.390130660 0.152865890 0.662656790 0.549668410 0.491430750 0.105868170 0.583337230 0.581455360 0.438217320 0.821626080 0.698119510 0.251577470 0.825459220 0.719414210 0.587536150 0.650078860 0.738298310 0.107660150 0.643911890 0.833153290 0.411079860 0.885036570 0.947042590 0.281722130 0.878695350 0.979346060 0.595208110 0.980575050 0.837050610 0.183015100 0.932122710 0.831030040 0.486156630 0.722243160 0.911967440 0.191782260 0.688403130 0.907618140 0.519283400 0.771688900 0.624455430 0.359925960 0.663142540 0.589984600 0.664792760 0.515654500 0.683876040 0.334365410 0.404829080 0.605744820 0.672280340 0.550274110 0.350748160 0.697866780 0.539666500 0.278128680 0.585408840 0.838400130 0.786741740 0.700001750 0.119934440 0.369876410 0.672795650 0.160912170 0.650252180 0.625099200 0.723464190 0.466575080 0.764622600 0.489093580 0.580230200 0.765212850 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 0.610675510 0.231225650 0.562770420 0.079549830 0.015709890 0.619013200 0.773409520 0.862097030 0.697631260 0.147910650 0.273524230 0.674017430 0.112221370 0.615600090 0.658393490 0.801121270 0.528565340 0.764801120 0.530495740 0.582011930 0.803270310 0.370819280 0.652887780 0.706051070 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 0.30226878 0.08909275 0.60917662 0.09600423 0.39792568 0.14981505 0.08900007 0.38237978 0.46270595 0.34704349 0.37126768 0.22876824 0.34237702 0.34798669 0.53655312 0.12443033 0.63160667 0.38211269 0.37518701 0.62467666 0.30680081 0.31663407 0.59445806 0.61343233 0.10909089 0.89644036 0.14672206 0.08386218 0.87641189 0.46370269 0.35519492 0.87217141 0.22863358 0.34076294 0.84182377 0.53848935 0.62037031 0.17361762 0.38686849 0.86504115 0.09933054 0.30833993 0.80904382 0.12494467 0.61795313 0.59224081 0.36942799 0.14867711 0.59559387 0.42510741 0.46112431 0.84247652 0.34797597 0.22962594 0.83370581 0.35427916 0.53620226 0.62774901 0.67924345 0.38528449 0.87143860 0.60504732 0.30521399 0.81326276 0.66126095 0.65425143 0.59954740 0.86995360 0.14773950 0.58561406 0.92529962 0.46336478 0.85257411 0.85072759 0.22657433 0.83542552 0.85686317 0.54557919 0.96318079 0.38985363 0.65087650 0.53795141 0.22651053 0.65262802 0.59694419 0.50421350 0.71944160 0.06704685 0.01763902 0.10349219 0.07696142 0.03115774 0.43862849 0.29693304 0.24317898 0.26855453 0.30303134 0.18640295 0.55165623 0.14987674 0.27109826 0.10774138 0.15164648 0.27899187 0.41512953 0.41363306 0.49199839 0.26803195 0.35111071 0.43910690 0.59453861 0.46064481 0.31134510 0.18423186 0.44390403 0.37735571 0.48080115 0.21817807 0.43792903 0.19454686 0.19367006 0.40592537 0.51394900 0.26280261 0.07267947 0.35644028 0.14982237 0.07270071 0.63700337 0.00947616 0.14712043 0.33627234 0.89672781 0.23225945 0.65858298 0.04625123 0.52275760 0.10985540 0.06636264 0.52951355 0.43141299 0.30378592 0.74457817 0.26837807 0.37129736 0.68802450 0.56028551 0.16126491 0.76503957 0.10679992 0.13950790 0.78071186 0.41227106 0.41721745 0.99466970 0.26844563 0.37377904 0.94443631 0.59190915 0.47206253 0.81182498 0.18573946 0.43530374 0.87266341 0.48378386 0.22898373 0.93740474 0.19231752 0.18203150 0.86852180 0.52001593 0.27254644 0.57979221 0.35856776 0.02419279 0.64473000 0.32713168 0.92402863 0.54229881 0.67875486 0.55343600 0.99023770 0.10466088 0.57101332 0.08268492 0.44164742 0.81290137 0.19734087 0.25663642 0.78031883 0.20217370 0.55681390 0.64596297 0.23925063 0.10842400 0.65428017 0.32711770 0.41035868 0.87454819 0.44731485 0.28370570 0.91754133 0.43009441 0.58625714 0.97058730 0.33174848 0.18604248 0.94192672 0.32892191 0.48727285 0.71173626 0.40773815 0.19469658 0.70220515 0.43757932 0.51444036 0.75427319 0.09993033 0.35997631 0.66388760 0.10906846 0.65371951 0.50372917 0.18838561 0.33807005 0.39013066 0.15286589 0.66265679 0.54966841 0.49143075 0.10586817 0.58333723 0.58145536 0.43821732 0.82162608 0.69811951 0.25157747 0.82545922 0.71941421 0.58753615 0.65007886 0.73829831 0.10766015 0.64391189 0.83315329 0.41107986 0.88503657 0.94704259 0.28172213 0.87869535 0.97934606 0.59520811 0.98057505 0.83705061 0.18301510 0.93212271 0.83103004 0.48615663 0.72224316 0.91196744 0.19178226 0.68840313 0.90761814 0.51928340 0.77168890 0.62445543 0.35992596 0.66314254 0.58998460 0.66479276 0.51565450 0.68387604 0.33436541 0.40482908 0.60574482 0.67228034 0.55027411 0.35074816 0.69786678 0.53966650 0.27812868 0.58540884 0.83840013 0.78674174 0.70000175 0.11993444 0.36987641 0.67279565 0.16091217 0.65025218 0.62509920 0.72346419 0.46657508 0.76462260 0.48909358 0.58023020 0.76521285 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 0.61067551 0.23122565 0.56277042 0.07954983 0.01570989 0.61901320 0.77340952 0.86209703 0.69763126 0.14791065 0.27352423 0.67401743 0.11222137 0.61560009 0.65839349 0.80112127 0.52856534 0.76480112 0.53049574 0.58201193 0.80327031 0.37081928 0.65288778 0.70605107 position of ions in cartesian coordinates (Angst): 1.20464175 1.27146041 9.04670546 3.59852057 1.21200593 7.19909882 2.94540372 0.86814827 14.27159492 0.93549594 3.87751516 3.50981905 0.86724516 3.72603094 10.84012693 3.38170282 3.61775108 5.35950912 3.33623124 3.39089366 12.57019480 1.21248895 6.15457751 8.95201383 3.65594229 6.08704927 7.18763120 3.08538370 5.79258956 14.37129633 1.06301654 8.73520173 3.43735747 0.81717992 8.54003791 10.86347824 3.46113296 8.49871731 5.35635435 3.32050313 8.20300020 12.61555618 6.04508682 1.69178565 9.06343119 8.42923778 0.96790857 7.22368921 7.88358188 1.21750085 14.47720818 5.77098397 3.59982455 3.48315976 5.80365726 4.14238264 10.80307277 8.20936080 3.39078920 5.37960304 8.12389620 3.45220950 12.56197496 6.11698723 6.61876553 9.02632174 8.49157658 5.89577470 7.15045569 7.92469258 6.44353830 15.32759314 5.84218172 8.47710626 3.46119373 5.70641080 9.01641559 10.85556179 8.30775495 8.28976187 5.30811090 8.14065360 8.34954892 12.78165468 9.38554184 3.79885852 15.24852636 5.24197068 2.20719109 15.28956041 5.81681521 4.91321769 16.85484758 0.65332596 0.17188026 2.42458191 0.74993670 0.30361099 10.27604790 2.89341056 2.36961380 6.29160959 2.95283435 1.81636999 12.92402563 1.46044692 2.64166820 2.52413057 1.47769183 2.71858606 9.72552179 4.03057290 4.79418975 6.27936675 3.42133511 4.27879815 13.92866030 4.48867043 3.03384628 4.31612506 4.32554292 3.67707479 11.26405549 2.12599693 4.26732061 4.55778158 1.88718304 3.95546670 12.04063271 2.56083273 0.70821201 8.35056882 1.45991712 0.70841898 14.92351111 0.09233874 1.43358855 7.87808077 8.73800273 2.26321040 15.42907131 0.45068679 5.09391734 2.57365716 0.64665880 5.15974948 10.10700548 2.96018722 7.25540795 6.28747554 3.61804029 6.70433090 13.12618964 1.57141689 7.45479038 2.50207435 1.35940962 7.60750619 9.65855447 4.06550034 9.69237985 6.28905832 3.64222258 9.20288962 13.86705816 4.59992835 7.91068239 4.35144463 4.24173894 8.50351152 11.33393346 2.23129074 9.13437176 4.50555332 1.77377319 8.46315435 12.18276680 2.65577973 5.64968083 8.40041074 0.23574229 6.28245543 7.66393632 9.00403066 5.28433314 15.90165166 5.39285748 9.64919302 2.45196161 5.56413651 0.80570832 10.34677443 7.92117108 1.92295259 6.01239592 7.60367638 1.97004523 13.04485787 6.29446989 2.33133470 2.54012278 6.37551535 3.18753955 9.61375184 8.52187742 4.35877904 6.64656635 8.94081633 4.19097756 13.73464467 9.45771324 3.23266335 4.35854369 9.17843538 3.20512035 11.41567240 6.93538587 3.97313101 4.56128917 6.84251169 4.26391292 12.05214413 7.34987933 0.97375311 8.43340980 6.46913322 1.06279798 15.31513149 4.90849823 1.83568967 7.92019695 3.80155799 1.48957415 15.52451123 5.35614488 4.78865849 2.48024561 5.68422464 5.66588709 10.26641514 8.00618744 6.80269990 5.89387646 8.04353879 7.01020227 13.76460891 6.33457644 7.19421499 2.52222754 6.27448351 8.11851227 9.63064741 8.62407955 9.22828605 6.60009591 8.56228867 9.54306140 13.94434513 9.55503707 8.15648900 4.28761920 9.08290197 8.09782264 11.38952196 7.03776847 8.88650256 4.49301342 6.70802039 8.84412159 12.16560532 7.51958358 6.08489354 8.43223021 6.46187312 5.74899874 15.57455205 5.02470246 6.66390697 7.83340583 3.94478410 5.90257136 15.74996868 5.36204702 3.41780231 16.34939960 5.25868307 2.71017486 13.71477097 8.16963915 7.66626327 16.39941700 1.16867956 3.60419410 15.76204119 1.56797968 6.33626532 14.64462403 7.04966658 4.54645688 17.91333359 4.76588435 5.65394874 17.92716178 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 5.95061759 2.25313673 13.18440531 0.77515900 0.15308220 14.50204317 7.53634985 8.40054933 16.34388192 1.44128871 2.66530762 15.79066466 1.09352094 5.99860427 15.42463200 7.80638201 5.15050981 17.91751590 5.16932025 5.67131049 18.81875978 3.61338173 6.36194745 16.54113853 -------------------------------------------------------------------------------------------------------- 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 426136. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12070. 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) : 0.4238118E+04 (-0.2386377E+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 = 46038.23055183 -Hartree energ DENC = -76144.14818638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.09062633 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.01790614 eigenvalues EBANDS = -1929.09693728 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4238.11806477 eV energy without entropy = 4238.13597091 energy(sigma->0) = 4238.12403348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3375 total energy-change (2. order) :-0.4667103E+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 = 46038.23055183 -Hartree energ DENC = -76144.14818638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.09062633 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01472879 eigenvalues EBANDS = -6596.23221411 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.98457713 eV energy without entropy = -428.99930593 energy(sigma->0) = -428.98948673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5138086E+03 (-0.5116206E+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 = 46038.23055183 -Hartree energ DENC = -76144.14818638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.09062633 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.16251116 eigenvalues EBANDS = -7110.18864233 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.79322298 eV energy without entropy = -942.95573414 energy(sigma->0) = -942.84739337 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1222826E+02 (-0.1218296E+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 = 46038.23055183 -Hartree energ DENC = -76144.14818638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.09062633 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.16886654 eigenvalues EBANDS = -7122.42326239 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.02148766 eV energy without entropy = -955.19035421 energy(sigma->0) = -955.07777651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4009228E+00 (-0.4003771E+00) number of electron 560.0000125 magnetization augmentation part 51.8899692 magnetization Broyden mixing: rms(total) = 0.81239E+01 rms(broyden)= 0.81183E+01 rms(prec ) = 0.84366E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.23055183 -Hartree energ DENC = -76144.14818638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.09062633 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.16801688 eigenvalues EBANDS = -7122.82333549 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.42241043 eV energy without entropy = -955.59042731 energy(sigma->0) = -955.47841605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.1078981E+03 (-0.4709917E+02) number of electron 560.0000107 magnetization augmentation part 42.2542909 magnetization Broyden mixing: rms(total) = 0.37629E+01 rms(broyden)= 0.37605E+01 rms(prec ) = 0.37968E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1322 1.1322 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.23055183 -Hartree energ DENC = -77470.32404655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.91319149 PAW double counting = 45881.88780808 -45485.25366527 entropy T*S EENTRO = 0.07588169 eigenvalues EBANDS = -5748.77122731 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.52433503 eV energy without entropy = -847.60021673 energy(sigma->0) = -847.54962893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3525 total energy-change (2. order) : 0.6816498E+00 (-0.1490372E+01) number of electron 560.0000107 magnetization augmentation part 41.5692277 magnetization Broyden mixing: rms(total) = 0.14856E+01 rms(broyden)= 0.14854E+01 rms(prec ) = 0.15151E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2901 1.2516 1.3285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.23055183 -Hartree energ DENC = -77686.47564716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.06201251 PAW double counting = 65434.57562263 -65037.62373529 entropy T*S EENTRO = 0.10607880 eigenvalues EBANDS = -5543.43473951 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.84268519 eV energy without entropy = -846.94876399 energy(sigma->0) = -846.87804479 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.2639090E+00 (-0.2626801E+00) number of electron 560.0000109 magnetization augmentation part 41.7882611 magnetization Broyden mixing: rms(total) = 0.59960E+00 rms(broyden)= 0.59950E+00 rms(prec ) = 0.61862E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4748 1.0762 1.0762 2.2719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.23055183 -Hartree energ DENC = -77794.81493442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.17112106 PAW double counting = 75984.71854604 -75587.78133320 entropy T*S EENTRO = 0.01166982 eigenvalues EBANDS = -5438.83156833 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57877621 eV energy without entropy = -846.59044602 energy(sigma->0) = -846.58266614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.1202895E+00 (-0.7173007E-01) number of electron 560.0000109 magnetization augmentation part 41.7108920 magnetization Broyden mixing: rms(total) = 0.14035E+00 rms(broyden)= 0.14018E+00 rms(prec ) = 0.15705E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4335 2.4841 1.2283 0.9382 1.0834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.23055183 -Hartree energ DENC = -77906.00505829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.12896452 PAW double counting = 82481.29103138 -82084.89326685 entropy T*S EENTRO = 0.05004995 eigenvalues EBANDS = -5331.97793026 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45848672 eV energy without entropy = -846.50853667 energy(sigma->0) = -846.47517003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3525 total energy-change (2. order) :-0.1831262E-01 (-0.2071921E-01) number of electron 560.0000105 magnetization augmentation part 41.6754885 magnetization Broyden mixing: rms(total) = 0.15064E+00 rms(broyden)= 0.15008E+00 rms(prec ) = 0.16799E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2297 2.5131 1.2412 1.0851 0.7586 0.5505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.23055183 -Hartree energ DENC = -77949.48257594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.34114036 PAW double counting = 83093.17136541 -82696.80153257 entropy T*S EENTRO = 0.07421132 eigenvalues EBANDS = -5289.72713073 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47679933 eV energy without entropy = -846.55101065 energy(sigma->0) = -846.50153644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.5867533E-01 (-0.4325194E-02) number of electron 560.0000106 magnetization augmentation part 41.6741149 magnetization Broyden mixing: rms(total) = 0.10291E+00 rms(broyden)= 0.10283E+00 rms(prec ) = 0.11529E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1692 2.5368 1.3032 1.0733 0.7705 0.6658 0.6658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.23055183 -Hartree energ DENC = -77951.73224898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.43702637 PAW double counting = 83050.28100408 -82653.88990924 entropy T*S EENTRO = 0.11921331 eigenvalues EBANDS = -5287.58093237 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41812400 eV energy without entropy = -846.53733732 energy(sigma->0) = -846.45786178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) : 0.4512325E-02 (-0.8878074E-02) number of electron 560.0000107 magnetization augmentation part 41.6782186 magnetization Broyden mixing: rms(total) = 0.10116E+00 rms(broyden)= 0.10048E+00 rms(prec ) = 0.11873E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1617 2.5611 1.6555 1.0353 0.9890 0.9890 0.4511 0.4511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.23055183 -Hartree energ DENC = -77959.39083486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54177740 PAW double counting = 82931.42411372 -82534.99565131 entropy T*S EENTRO = 0.12298563 eigenvalues EBANDS = -5280.06372509 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41361168 eV energy without entropy = -846.53659731 energy(sigma->0) = -846.45460689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) :-0.1475882E-02 (-0.7875786E-02) number of electron 560.0000108 magnetization augmentation part 41.6800767 magnetization Broyden mixing: rms(total) = 0.11663E+00 rms(broyden)= 0.11590E+00 rms(prec ) = 0.14008E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0480 2.5697 1.5007 1.0634 1.0243 1.0243 0.4882 0.4882 0.2254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.23055183 -Hartree energ DENC = -77974.77367757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.67462203 PAW double counting = 82652.97953376 -82256.49039054 entropy T*S EENTRO = 0.13395266 eigenvalues EBANDS = -5264.88685073 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41508756 eV energy without entropy = -846.54904022 energy(sigma->0) = -846.45973845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3579 total energy-change (2. order) : 0.1645372E-01 (-0.7303047E-02) number of electron 560.0000106 magnetization augmentation part 41.6780876 magnetization Broyden mixing: rms(total) = 0.37577E-01 rms(broyden)= 0.36694E-01 rms(prec ) = 0.47445E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0531 2.5602 1.9277 1.0086 1.0086 0.9945 0.8206 0.4574 0.4574 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.23055183 -Hartree energ DENC = -77977.61428501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.69207346 PAW double counting = 82673.91346291 -82277.42519511 entropy T*S EENTRO = 0.13237918 eigenvalues EBANDS = -5262.04479210 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.39863384 eV energy without entropy = -846.53101302 energy(sigma->0) = -846.44276023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1045794E-02 (-0.1398378E-02) number of electron 560.0000107 magnetization augmentation part 41.6766676 magnetization Broyden mixing: rms(total) = 0.40152E-01 rms(broyden)= 0.40084E-01 rms(prec ) = 0.50919E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0991 2.5844 2.3085 1.0159 1.0159 1.0334 1.0334 0.8756 0.4538 0.4538 0.2162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.23055183 -Hartree energ DENC = -77989.69347576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77784368 PAW double counting = 82487.91922507 -82091.38876014 entropy T*S EENTRO = 0.13568824 eigenvalues EBANDS = -5250.09583195 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.39758805 eV energy without entropy = -846.53327629 energy(sigma->0) = -846.44281746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) : 0.2277239E-02 (-0.7922024E-03) number of electron 560.0000107 magnetization augmentation part 41.6763601 magnetization Broyden mixing: rms(total) = 0.25134E-01 rms(broyden)= 0.25085E-01 rms(prec ) = 0.32950E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1010 2.5912 2.5912 1.1363 1.1363 1.0753 1.0753 0.6914 0.6914 0.4521 0.4521 0.2182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.23055183 -Hartree energ DENC = -78002.35045509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84707655 PAW double counting = 82385.02638845 -81988.46147465 entropy T*S EENTRO = 0.13782485 eigenvalues EBANDS = -5237.54239374 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.39531081 eV energy without entropy = -846.53313566 energy(sigma->0) = -846.44125242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3354 total energy-change (2. order) :-0.7574309E-03 (-0.4587562E-03) number of electron 560.0000107 magnetization augmentation part 41.6772698 magnetization Broyden mixing: rms(total) = 0.22382E-01 rms(broyden)= 0.22336E-01 rms(prec ) = 0.29505E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0818 2.6568 2.4072 1.3020 1.3020 1.0603 1.0603 0.8017 0.8017 0.4521 0.4521 0.4682 0.2175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.23055183 -Hartree energ DENC = -78010.78355588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88015777 PAW double counting = 82341.50871479 -81944.92622072 entropy T*S EENTRO = 0.13963371 eigenvalues EBANDS = -5229.16252073 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.39606824 eV energy without entropy = -846.53570195 energy(sigma->0) = -846.44261281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1773216E-02 (-0.4949205E-03) number of electron 560.0000107 magnetization augmentation part 41.6772149 magnetization Broyden mixing: rms(total) = 0.24716E-01 rms(broyden)= 0.24537E-01 rms(prec ) = 0.29932E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1088 2.7719 2.6086 1.4137 1.4137 1.1243 1.1243 0.8050 0.7735 0.7735 0.4530 0.4530 0.4828 0.2176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.23055183 -Hartree energ DENC = -78017.93219840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90228707 PAW double counting = 82386.87513509 -81990.29081811 entropy T*S EENTRO = 0.13932928 eigenvalues EBANDS = -5222.03929921 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.39784145 eV energy without entropy = -846.53717073 energy(sigma->0) = -846.44428455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3291 total energy-change (2. order) :-0.2097203E-02 (-0.5216221E-03) number of electron 560.0000107 magnetization augmentation part 41.6763891 magnetization Broyden mixing: rms(total) = 0.17797E-01 rms(broyden)= 0.17546E-01 rms(prec ) = 0.21207E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1291 3.2400 2.6199 1.6153 1.2402 1.2402 1.1802 0.8901 0.8901 0.6706 0.6706 0.4550 0.4550 0.4225 0.2175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.23055183 -Hartree energ DENC = -78025.77394927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92883463 PAW double counting = 82372.09873239 -81975.50807471 entropy T*S EENTRO = 0.14234474 eigenvalues EBANDS = -5214.23554927 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.39993866 eV energy without entropy = -846.54228340 energy(sigma->0) = -846.44738691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.2453998E-02 (-0.1269341E-03) number of electron 560.0000107 magnetization augmentation part 41.6755954 magnetization Broyden mixing: rms(total) = 0.70296E-02 rms(broyden)= 0.70096E-02 rms(prec ) = 0.89666E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1571 3.6245 2.6233 2.0690 1.1124 1.1124 1.0952 1.0481 1.0481 0.7178 0.7178 0.4551 0.4551 0.5972 0.4639 0.2175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.23055183 -Hartree energ DENC = -78031.67012065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95053846 PAW double counting = 82382.72184669 -81986.12955823 entropy T*S EENTRO = 0.14245301 eigenvalues EBANDS = -5208.36527477 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40239266 eV energy without entropy = -846.54484567 energy(sigma->0) = -846.44987699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2063339E-02 (-0.7720659E-04) number of electron 560.0000107 magnetization augmentation part 41.6757913 magnetization Broyden mixing: rms(total) = 0.80105E-02 rms(broyden)= 0.79521E-02 rms(prec ) = 0.97266E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2115 4.3947 2.6252 2.1825 1.3662 1.3662 1.0686 1.0073 1.0073 0.7472 0.7472 0.4551 0.4551 0.6440 0.6440 0.4557 0.2175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.23055183 -Hartree energ DENC = -78035.24913861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95762484 PAW double counting = 82396.36326949 -81999.77155000 entropy T*S EENTRO = 0.14241300 eigenvalues EBANDS = -5204.79479753 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40445599 eV energy without entropy = -846.54686899 energy(sigma->0) = -846.45192699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1839384E-02 (-0.2250713E-04) number of electron 560.0000107 magnetization augmentation part 41.6754787 magnetization Broyden mixing: rms(total) = 0.38820E-02 rms(broyden)= 0.38734E-02 rms(prec ) = 0.47207E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2828 5.5118 2.6384 2.0569 2.0021 1.1130 1.1130 1.0438 1.0438 0.8116 0.8116 0.7569 0.7569 0.4550 0.4550 0.5573 0.4633 0.2175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.23055183 -Hartree energ DENC = -78038.59782090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96485803 PAW double counting = 82405.75850429 -82009.16930274 entropy T*S EENTRO = 0.14293439 eigenvalues EBANDS = -5201.45319128 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40629538 eV energy without entropy = -846.54922977 energy(sigma->0) = -846.45394018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3021 total energy-change (2. order) :-0.9947753E-03 (-0.1331922E-04) number of electron 560.0000107 magnetization augmentation part 41.6754569 magnetization Broyden mixing: rms(total) = 0.35149E-02 rms(broyden)= 0.34917E-02 rms(prec ) = 0.42136E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3193 6.0894 2.8002 2.5472 1.6146 1.2337 1.2337 1.0709 1.0709 1.0432 0.8047 0.8047 0.4551 0.4551 0.6465 0.6465 0.2175 0.5570 0.4572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.23055183 -Hartree energ DENC = -78040.10654539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96606544 PAW double counting = 82408.13655238 -82011.54895976 entropy T*S EENTRO = 0.14296498 eigenvalues EBANDS = -5199.94509063 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40729015 eV energy without entropy = -846.55025514 energy(sigma->0) = -846.45494515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2652 total energy-change (2. order) :-0.4570966E-03 (-0.1100400E-04) number of electron 560.0000107 magnetization augmentation part 41.6754074 magnetization Broyden mixing: rms(total) = 0.16506E-02 rms(broyden)= 0.16075E-02 rms(prec ) = 0.19661E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3206 6.4835 2.8452 2.5588 1.5219 1.5219 1.3628 0.9192 0.9192 0.9938 0.9938 0.7979 0.7979 0.4551 0.4551 0.6249 0.6249 0.2175 0.5421 0.4551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.23055183 -Hartree energ DENC = -78040.62059940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96402038 PAW double counting = 82414.19817411 -82017.61220623 entropy T*S EENTRO = 0.14281048 eigenvalues EBANDS = -5199.42766941 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40774725 eV energy without entropy = -846.55055773 energy(sigma->0) = -846.45535074 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2121 total energy-change (2. order) :-0.2148384E-03 (-0.3129376E-05) number of electron 560.0000107 magnetization augmentation part 41.6754499 magnetization Broyden mixing: rms(total) = 0.14636E-02 rms(broyden)= 0.14593E-02 rms(prec ) = 0.17395E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3325 6.6761 2.9586 2.5697 1.6711 1.6711 1.1597 1.1597 0.9967 0.9967 0.9180 0.9180 0.7618 0.7618 0.4551 0.4551 0.6574 0.6574 0.2175 0.5310 0.4573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.23055183 -Hartree energ DENC = -78040.84021531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96390525 PAW double counting = 82413.94745501 -82017.36147870 entropy T*S EENTRO = 0.14271832 eigenvalues EBANDS = -5199.20806948 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40796209 eV energy without entropy = -846.55068040 energy(sigma->0) = -846.45553486 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.1525805E-03 (-0.1036001E-05) number of electron 560.0000107 magnetization augmentation part 41.6754016 magnetization Broyden mixing: rms(total) = 0.81250E-03 rms(broyden)= 0.81154E-03 rms(prec ) = 0.10224E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4056 7.3249 3.2691 2.5118 2.0560 2.0560 1.2041 1.2041 1.1078 1.0098 1.0098 0.8789 0.8789 0.7941 0.7941 0.4551 0.4551 0.6515 0.6515 0.2175 0.4563 0.5313 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.23055183 -Hartree energ DENC = -78040.97186177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96393557 PAW double counting = 82412.87399875 -82016.28815104 entropy T*S EENTRO = 0.14275343 eigenvalues EBANDS = -5199.07651243 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40811467 eV energy without entropy = -846.55086810 energy(sigma->0) = -846.45569915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1402129E-03 (-0.9371886E-06) number of electron 560.0000107 magnetization augmentation part 41.6754181 magnetization Broyden mixing: rms(total) = 0.44185E-03 rms(broyden)= 0.43841E-03 rms(prec ) = 0.52613E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4364 7.6796 3.6467 2.6986 2.4967 1.6649 1.2770 1.2770 0.9169 0.9169 1.0292 1.0292 1.0047 1.0047 0.7781 0.7781 0.4551 0.4551 0.6437 0.6437 0.2175 0.5314 0.4564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.23055183 -Hartree energ DENC = -78041.08131168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96373094 PAW double counting = 82410.70759494 -82014.12138888 entropy T*S EENTRO = 0.14271236 eigenvalues EBANDS = -5198.96731539 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40825488 eV energy without entropy = -846.55096725 energy(sigma->0) = -846.45582567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2842000E-04 (-0.6659110E-06) number of electron 560.0000107 magnetization augmentation part 41.6754030 magnetization Broyden mixing: rms(total) = 0.54577E-03 rms(broyden)= 0.54160E-03 rms(prec ) = 0.61866E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4065 7.6542 3.6749 2.6695 2.5278 1.9448 1.2307 1.2307 0.9598 0.9598 1.0294 1.0294 0.9879 0.9879 0.7894 0.7894 0.4551 0.4551 0.6451 0.6451 0.2175 0.5294 0.4567 0.4808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.23055183 -Hartree energ DENC = -78041.12650340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96411266 PAW double counting = 82410.44540027 -82013.85905208 entropy T*S EENTRO = 0.14270408 eigenvalues EBANDS = -5198.92266766 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40828330 eV energy without entropy = -846.55098738 energy(sigma->0) = -846.45585133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.5916067E-05 (-0.2055417E-06) number of electron 560.0000107 magnetization augmentation part 41.6754030 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.23055183 -Hartree energ DENC = -78041.10525679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96406860 PAW double counting = 82410.50434522 -82013.91792887 entropy T*S EENTRO = 0.14266181 eigenvalues EBANDS = -5198.94390202 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40828922 eV energy without entropy = -846.55095103 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 57497.65406 57421.07506-68880.68725 12.44418 306.89374 -147.98699 Hartree 67588.88197 67196.38089-56744.11776 34.93800 300.57350 -40.20836 E(xc) -2611.13163 -2609.41191 -2610.89137 0.81983 -0.15079 -0.37000 Local ************************117734.26496 -23.19234 -610.40049 145.05035 n-local -803.24465 -795.72116 -778.77894 -9.19089 -0.69328 -3.96026 augment 336.91618 331.35686 328.82546 -0.39447 0.30708 3.13368 Kinetic 10557.27392 10467.69742 10426.92481 -8.31708 3.75592 47.13967 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.6134917 -25.8546271 -40.8629131 7.1072217 0.2856890 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-.967E+02 -.779E+02 0.540E+02 0.675E-12 -.639E-12 0.000E+00 0.967E+02 0.779E+02 -.540E+02 0.165E-02 -.214E-02 -.506E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.20464 1.27146 9.04671 -0.041751 0.041437 0.032748 3.59852 1.21201 7.19910 -0.071910 -0.054661 0.017335 2.94540 0.86815 14.27159 -0.044553 0.041813 -0.141121 0.93550 3.87752 3.50982 -0.019284 -0.011108 0.083406 0.86725 3.72603 10.84013 -0.222496 0.306831 -0.725470 3.38170 3.61775 5.35951 0.014054 0.014853 0.060447 3.33623 3.39089 12.57019 -0.141774 -0.117753 0.043498 1.21249 6.15458 8.95201 -0.052900 -0.171803 0.082800 3.65594 6.08705 7.18763 0.011386 0.019252 0.112152 3.08538 5.79259 14.37130 -0.200697 0.027812 -0.043678 1.06302 8.73520 3.43736 0.015123 -0.009439 0.085461 0.81718 8.54004 10.86348 0.251477 -0.006476 -0.015189 3.46113 8.49872 5.35635 -0.002080 -0.048204 0.082434 3.32050 8.20300 12.61556 -0.031466 0.012919 0.250092 6.04509 1.69179 9.06343 0.065630 -0.089843 -0.241838 8.42924 0.96791 7.22369 0.076998 -0.005364 -0.019800 7.88358 1.21750 14.47721 0.005187 0.068114 0.130694 5.77098 3.59982 3.48316 0.015954 0.023385 0.068199 5.80366 4.14238 10.80307 -0.155682 0.898823 -0.294937 8.20936 3.39079 5.37960 0.036438 0.005041 0.097356 8.12390 3.45221 12.56197 0.076149 -0.080459 0.017916 6.11699 6.61877 9.02632 -0.041865 -0.073747 0.091062 8.49158 5.89577 7.15046 0.001308 0.027874 0.083505 7.92469 6.44354 15.32759 -0.091526 -0.093167 0.013556 5.84218 8.47711 3.46119 0.002420 0.012927 0.075940 5.70641 9.01642 10.85556 0.340772 -0.656294 0.442833 8.30775 8.28976 5.30811 0.003640 -0.013404 0.112803 8.14065 8.34955 12.78165 0.029775 -0.140950 0.051202 9.38554 3.79886 15.24853 -0.000563 -0.077591 0.120426 5.24197 2.20719 15.28956 0.054233 0.068556 0.158199 5.81682 4.91322 16.85485 -0.124315 -0.029842 -0.155971 0.65333 0.17188 2.42458 -0.009480 -0.012067 -0.030317 0.74994 0.30361 10.27605 -0.124489 0.019700 -0.109862 2.89341 2.36961 6.29161 -0.001529 0.036978 -0.014941 2.95283 1.81637 12.92403 0.066145 -0.005222 0.084231 1.46045 2.64167 2.52413 0.009228 0.008765 -0.040543 1.47769 2.71859 9.72552 -0.034048 -0.109701 -0.068741 4.03057 4.79419 6.27937 0.011239 -0.107472 -0.056923 3.42134 4.27880 13.92866 0.030315 0.058135 0.058921 4.48867 3.03385 4.31613 0.053473 -0.022718 -0.045376 4.32554 3.67707 11.26406 -0.398927 -0.670033 1.159122 2.12600 4.26732 4.55778 -0.069671 0.018908 -0.048714 1.88718 3.95547 12.04063 0.020543 -0.025849 -0.002033 2.56083 0.70821 8.35057 0.043206 -0.002450 -0.026712 1.45992 0.70842 14.92351 -0.056722 0.010300 -0.023239 0.09234 1.43359 7.87808 -0.023340 0.026277 -0.037775 8.73800 2.26321 15.42907 -0.035919 0.043464 -0.022997 0.45069 5.09392 2.57366 0.006895 -0.002784 -0.016994 0.64666 5.15975 10.10701 -0.247562 0.132000 -0.348757 2.96019 7.25541 6.28748 -0.023053 0.082735 -0.065100 3.61804 6.70433 13.12619 0.041428 -0.042626 -0.034244 1.57142 7.45479 2.50207 0.003140 -0.011524 -0.031461 1.35941 7.60751 9.65855 -0.019001 0.109977 0.103807 4.06550 9.69238 6.28906 0.019147 -0.060180 -0.036718 3.64222 9.20289 13.86706 0.016797 -0.093568 -0.085877 4.59993 7.91068 4.35144 0.055304 0.007605 -0.039951 4.24174 8.50351 11.33393 0.395757 0.239551 -0.483124 2.23129 9.13437 4.50555 -0.065995 0.021927 -0.049265 1.77377 8.46315 12.18277 -0.107898 0.019686 -0.109791 2.65578 5.64968 8.40041 0.027030 0.022885 -0.051532 0.23574 6.28246 7.66394 0.010848 0.049422 -0.047430 9.00403 5.28433 15.90165 -0.085490 0.054891 -0.004154 5.39286 9.64919 2.45196 0.025723 -0.019354 -0.025450 5.56414 0.80571 10.34677 0.076584 -0.049239 0.256494 7.92117 1.92295 6.01240 -0.025438 0.058735 -0.021102 7.60368 1.97005 13.04486 -0.008774 0.073201 -0.058808 6.29447 2.33133 2.54012 -0.008773 -0.005284 -0.030432 6.37552 3.18754 9.61375 0.059266 -0.049098 0.210979 8.52188 4.35878 6.64657 -0.010630 -0.108178 -0.087869 8.94082 4.19098 13.73464 -0.051762 0.032568 -0.166724 9.45771 3.23266 4.35854 0.091853 -0.017591 -0.077495 9.17844 3.20512 11.41567 1.032785 -0.325004 -1.651751 6.93539 3.97313 4.56129 -0.069873 0.019366 -0.049649 6.84251 4.26391 12.05214 -0.100527 0.043405 -0.030240 7.34988 0.97375 8.43341 -0.105697 0.030498 0.076274 6.46913 1.06280 15.31513 0.006555 -0.003545 -0.078730 4.90850 1.83569 7.92020 0.047006 0.017497 0.063755 3.80156 1.48957 15.52451 0.012830 -0.007286 0.014626 5.35614 4.78866 2.48025 0.012454 0.009162 -0.043693 5.68422 5.66589 10.26642 -0.207919 0.026129 -0.316449 8.00619 6.80270 5.89388 -0.018253 0.077365 -0.066485 8.04354 7.01020 13.76461 0.021709 0.109560 -0.102046 6.33458 7.19421 2.52223 0.011582 0.003750 -0.027966 6.27448 8.11851 9.63065 -0.024834 0.124627 -0.047168 8.62408 9.22829 6.60010 0.003734 -0.068116 -0.053489 8.56229 9.54306 13.94435 0.061716 0.024584 -0.041084 9.55504 8.15649 4.28762 0.092799 -0.006357 -0.070659 9.08290 8.09782 11.38952 -1.032552 0.302100 2.150714 7.03777 8.88650 4.49301 -0.084955 0.050219 -0.072617 6.70802 8.84412 12.16561 0.004770 0.024250 0.025710 7.51958 6.08489 8.43223 -0.014326 -0.010793 -0.017476 6.46187 5.74900 15.57455 0.223505 0.082393 0.028962 5.02470 6.66391 7.83341 -0.029829 0.018307 -0.074303 3.94478 5.90257 15.74997 -0.001675 0.155416 0.210334 5.36205 3.41780 16.34940 0.058806 -0.130093 -0.097723 5.25868 2.71017 13.71477 0.022410 -0.029784 -0.091975 8.16964 7.66626 16.39942 0.051153 -0.071194 0.009519 1.16868 3.60419 15.76204 0.003188 0.048965 0.002228 1.56798 6.33627 14.64462 0.033630 0.020859 -0.137465 7.04967 4.54646 17.91333 0.142930 -0.102728 0.109285 4.76588 5.65395 17.92716 0.300776 -0.018461 0.354367 0.96103 1.11568 2.52083 -0.000583 -0.003073 0.004520 1.90207 2.92574 1.70741 0.007018 -0.012094 0.017325 0.89076 5.98822 2.57460 -0.000416 -0.007618 0.009852 2.00258 7.70348 1.66802 0.001030 -0.010242 0.033084 5.72800 0.84158 2.53904 0.001704 -0.012761 -0.013129 6.67070 2.59686 1.68494 0.001367 -0.006007 0.022177 5.73064 5.71084 2.54542 0.006058 -0.006095 0.007145 6.72419 7.44694 1.66909 0.007795 -0.013549 0.029412 5.95062 2.25314 13.18441 0.017251 0.044439 -0.011579 0.77516 0.15308 14.50204 0.011827 0.004096 -0.001555 7.53635 8.40055 16.34388 0.008484 0.076464 0.038996 1.44129 2.66531 15.79066 0.052107 -0.047708 0.012100 1.09352 5.99860 15.42463 -0.062668 -0.012962 0.056730 7.80638 5.15051 17.91752 0.220006 0.034552 -0.012526 5.16932 5.67131 18.81876 -0.121391 -0.066900 -0.239662 3.61338 6.36195 16.54114 -0.016586 0.022063 -0.076858 ----------------------------------------------------------------------------------- total drift: 0.001005 -0.006766 0.041701 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.4082892190 eV energy without entropy= -846.5509510321 energy(sigma->0) = -846.45584316 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.983 0.500 2.113 4 0.627 0.982 0.504 2.113 5 0.625 0.999 0.533 2.156 6 0.619 0.975 0.509 2.103 7 0.608 0.933 0.478 2.019 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.632 0.996 0.510 2.138 11 0.627 0.983 0.505 2.115 12 0.620 0.983 0.516 2.120 13 0.619 0.974 0.508 2.102 14 0.627 0.999 0.527 2.153 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.947 0.472 2.037 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 2.224 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 2.087 27 0.617 0.981 0.519 2.116 28 0.597 0.880 0.422 1.899 29 0.623 0.957 0.475 2.055 30 0.622 0.966 0.488 2.077 31 0.611 0.925 0.455 1.991 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 1.238 2.968 0.006 4.211 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 3.008 0.006 4.251 40 1.235 2.990 0.006 4.230 41 1.234 2.980 0.005 4.220 42 1.234 2.991 0.005 4.230 43 1.239 3.004 0.006 4.249 44 1.235 2.992 0.006 4.232 45 1.239 2.970 0.010 4.219 46 1.230 3.006 0.005 4.241 47 1.237 2.959 0.006 4.201 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 1.237 2.994 0.006 4.237 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 2.982 0.007 4.230 56 1.235 2.990 0.006 4.231 57 1.232 3.007 0.005 4.245 58 1.234 2.992 0.005 4.231 59 1.234 2.995 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 2.953 0.006 4.199 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 1.242 2.989 0.007 4.238 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 1.241 2.999 0.007 4.248 71 1.230 3.005 0.005 4.240 72 1.233 3.020 0.006 4.258 73 1.233 2.995 0.005 4.233 74 1.238 3.000 0.006 4.244 75 1.231 3.006 0.005 4.242 76 1.240 2.951 0.006 4.197 77 1.231 3.005 0.005 4.241 78 1.243 2.973 0.007 4.223 79 1.238 2.974 0.009 4.221 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.235 82 1.228 2.961 0.004 4.194 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 2.947 0.005 4.185 87 1.229 3.008 0.004 4.242 88 1.238 2.950 0.005 4.194 89 1.233 2.993 0.005 4.232 90 1.229 2.983 0.004 4.217 91 1.231 3.009 0.005 4.245 92 1.239 2.969 0.006 4.215 93 1.230 3.008 0.005 4.243 94 1.240 2.989 0.010 4.239 95 1.227 2.998 0.004 4.229 96 1.246 2.978 0.011 4.235 97 1.244 2.952 0.011 4.208 98 1.246 2.958 0.011 4.215 99 1.243 2.964 0.011 4.218 100 1.246 2.951 0.011 4.208 101 1.249 2.939 0.011 4.199 102 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 0.149 0.006 0.000 0.155 114 0.151 0.006 0.000 0.157 115 0.154 0.006 0.000 0.161 116 0.153 0.006 0.000 0.159 117 0.150 0.006 0.000 0.156 -------------------------------------------------- tot 108.13 239.28 16.09 363.50 total amount of memory used by VASP MPI-rank0 426136. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12070. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1073.488 User time (sec): 865.451 System time (sec): 208.037 Elapsed time (sec): 1073.814 Maximum memory used (kb): 944140. Average memory used (kb): N/A Minor page faults: 342754 Major page faults: 0 Voluntary context switches: 25475