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 05:02:34 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 1.65 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 0.347 0.537- 39 1.63 43 1.64 35 1.66 41 1.67 8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.375 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.316 0.594 0.613- 39 1.61 99 1.63 51 1.64 94 1.64 11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.084 0.876 0.464- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.340 0.842 0.539- 51 1.61 57 1.61 59 1.63 55 1.63 15 0.620 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.865 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.809 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 74 1.63 68 1.63 20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.834 0.354 0.536- 72 1.57 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 0.662 0.654- 92 1.63 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 0.836 0.857 0.546- 90 1.64 82 1.66 88 1.70 86 1.73 29 0.963 0.390 0.651- 98 1.63 70 1.63 62 1.67 47 1.67 30 0.538 0.226 0.653- 95 1.61 78 1.63 96 1.65 76 1.67 31 0.597 0.504 0.719- 95 1.64 92 1.66 101 1.67 100 1.69 32 0.067 0.018 0.103- 102 1.00 11 1.61 33 0.077 0.031 0.439- 12 1.62 1 1.63 34 0.297 0.243 0.269- 2 1.63 6 1.63 35 0.304 0.186 0.551- 3 1.64 7 1.66 36 0.150 0.271 0.108- 103 0.97 4 1.67 37 0.152 0.279 0.415- 1 1.62 5 1.62 38 0.414 0.492 0.268- 9 1.62 6 1.63 39 0.351 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 1.67 42 0.218 0.438 0.195- 6 1.63 4 1.63 43 0.194 0.405 0.514- 5 1.59 7 1.64 44 0.263 0.073 0.356- 1 1.63 2 1.63 45 0.149 0.073 0.637- 111 0.98 3 1.63 46 0.009 0.147 0.336- 16 1.62 1 1.62 47 0.896 0.233 0.659- 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 0.371 0.687 0.560- 14 1.61 10 1.64 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 1.63 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 0.869 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 0.543 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 0.203 0.557- 21 1.64 17 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 0.917 0.431 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 1.57 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 0.663 0.109 0.653- 17 1.65 30 1.67 77 0.504 0.188 0.338- 15 1.62 2 1.62 78 0.390 0.153 0.662- 30 1.63 3 1.65 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 0.826 0.720 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 0.880 0.980 0.595- 17 1.66 28 1.73 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 0.689 0.908 0.519- 28 1.64 26 1.66 91 0.772 0.624 0.360- 22 1.61 23 1.62 92 0.664 0.592 0.665- 24 1.63 31 1.66 93 0.516 0.684 0.334- 22 1.62 9 1.62 94 0.405 0.606 0.673- 117 0.97 10 1.64 95 0.552 0.351 0.698- 30 1.61 31 1.64 96 0.539 0.278 0.585- 110 0.99 30 1.65 97 0.840 0.787 0.700- 112 0.97 24 1.64 98 0.120 0.370 0.673- 113 0.98 29 1.63 99 0.160 0.651 0.625- 114 0.97 10 1.63 100 0.726 0.468 0.765- 115 0.97 31 1.69 101 0.490 0.578 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 0.232 0.563- 96 0.99 111 0.079 0.015 0.619- 45 0.98 112 0.776 0.863 0.698- 97 0.97 113 0.149 0.274 0.674- 98 0.98 114 0.112 0.616 0.658- 99 0.97 115 0.805 0.529 0.764- 100 0.97 116 0.532 0.582 0.804- 101 0.98 117 0.369 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 0.301862960 0.088769810 0.608778870 0.096004230 0.397925680 0.149815050 0.089000070 0.382379780 0.462705950 0.347043490 0.371267680 0.228768240 0.342371000 0.347344510 0.536688620 0.124430330 0.631606670 0.382112690 0.375187010 0.624676660 0.306800810 0.315877270 0.594164820 0.613471000 0.109090890 0.896440360 0.146722060 0.083862180 0.876411890 0.463702690 0.355194920 0.872171410 0.228633580 0.340410690 0.841509080 0.538765680 0.620370310 0.173617620 0.386868490 0.865041150 0.099330540 0.308339930 0.808792530 0.125467580 0.618148070 0.592240810 0.369427990 0.148677110 0.595593870 0.425107410 0.461124310 0.842476520 0.347975970 0.229625940 0.833620260 0.354260630 0.536029740 0.627749010 0.679243450 0.385284490 0.871438600 0.605047320 0.305213990 0.813343610 0.662012780 0.654033910 0.599547400 0.869953600 0.147739500 0.585614060 0.925299620 0.463364780 0.852574110 0.850727590 0.226574330 0.835640600 0.856597070 0.545542180 0.963068350 0.390435080 0.650931020 0.537877260 0.226330170 0.652660960 0.597017570 0.504157960 0.719052380 0.067046850 0.017639020 0.103492190 0.076961420 0.031157740 0.438628490 0.296933040 0.243178980 0.268554530 0.303760710 0.185774960 0.551494390 0.149876740 0.271098260 0.107741380 0.151646480 0.278991870 0.415129530 0.413633060 0.491998390 0.268031950 0.350633550 0.438763670 0.594914740 0.460644810 0.311345100 0.184231860 0.443904030 0.377355710 0.480801150 0.218178070 0.437929030 0.194546860 0.193890040 0.405384150 0.513968110 0.262802610 0.072679470 0.356440280 0.149182370 0.072839820 0.636685320 0.009476160 0.147120430 0.336272340 0.895971570 0.233367180 0.658784830 0.046251230 0.522757600 0.109855400 0.066362640 0.529513550 0.431412990 0.303785920 0.744578170 0.268378070 0.371397180 0.687068120 0.560076650 0.161264910 0.765039570 0.106799920 0.139507900 0.780711860 0.412271060 0.417217450 0.994669700 0.268445630 0.373699260 0.943518370 0.592110870 0.472062530 0.811824980 0.185739460 0.435303740 0.872663410 0.483783860 0.228983730 0.937404740 0.192317520 0.181921020 0.869151120 0.519827050 0.272546440 0.579792210 0.358567760 0.024192790 0.644730000 0.327131680 0.923817400 0.543350070 0.678652120 0.553436000 0.990237700 0.104660880 0.571013320 0.082684920 0.441647420 0.812901370 0.197340870 0.256636420 0.779965740 0.203009780 0.556974450 0.645962970 0.239250630 0.108424000 0.654280170 0.327117700 0.410358680 0.874548190 0.447314850 0.283705700 0.917248680 0.430809380 0.586121430 0.970587300 0.331748480 0.186042480 0.941926720 0.328921910 0.487272850 0.711736260 0.407738150 0.194696580 0.702009480 0.437748130 0.514402540 0.754273190 0.099930330 0.359976310 0.663211170 0.108837580 0.653411990 0.503729170 0.188385610 0.338070050 0.389726210 0.153303550 0.662431590 0.549668410 0.491430750 0.105868170 0.583337230 0.581455360 0.438217320 0.821626080 0.698119510 0.251577470 0.826481060 0.720063160 0.587397310 0.650078860 0.738298310 0.107660150 0.643911890 0.833153290 0.411079860 0.885036570 0.947042590 0.281722130 0.879652220 0.980249540 0.595082690 0.980575050 0.837050610 0.183015100 0.932122710 0.831030040 0.486156630 0.722243160 0.911967440 0.191782260 0.688682810 0.907873310 0.519348850 0.771688900 0.624455430 0.359925960 0.664254810 0.591505530 0.665161860 0.515654500 0.683876040 0.334365410 0.404748380 0.606264560 0.672591860 0.551644390 0.350536470 0.697560020 0.539047290 0.277779900 0.585412660 0.839549630 0.786805640 0.699997740 0.120173740 0.370385890 0.672908170 0.160430710 0.650715880 0.625062680 0.725755650 0.467552540 0.764901480 0.490103710 0.578187200 0.765349730 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 0.610923050 0.232409180 0.562651930 0.078598750 0.015409410 0.618984200 0.775692760 0.863174850 0.698429890 0.149029680 0.274207760 0.674149660 0.112365810 0.615777070 0.658392520 0.804697270 0.528770480 0.763599610 0.531738050 0.581501240 0.803577330 0.369150050 0.653473060 0.706128000 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 0.30186296 0.08876981 0.60877887 0.09600423 0.39792568 0.14981505 0.08900007 0.38237978 0.46270595 0.34704349 0.37126768 0.22876824 0.34237100 0.34734451 0.53668862 0.12443033 0.63160667 0.38211269 0.37518701 0.62467666 0.30680081 0.31587727 0.59416482 0.61347100 0.10909089 0.89644036 0.14672206 0.08386218 0.87641189 0.46370269 0.35519492 0.87217141 0.22863358 0.34041069 0.84150908 0.53876568 0.62037031 0.17361762 0.38686849 0.86504115 0.09933054 0.30833993 0.80879253 0.12546758 0.61814807 0.59224081 0.36942799 0.14867711 0.59559387 0.42510741 0.46112431 0.84247652 0.34797597 0.22962594 0.83362026 0.35426063 0.53602974 0.62774901 0.67924345 0.38528449 0.87143860 0.60504732 0.30521399 0.81334361 0.66201278 0.65403391 0.59954740 0.86995360 0.14773950 0.58561406 0.92529962 0.46336478 0.85257411 0.85072759 0.22657433 0.83564060 0.85659707 0.54554218 0.96306835 0.39043508 0.65093102 0.53787726 0.22633017 0.65266096 0.59701757 0.50415796 0.71905238 0.06704685 0.01763902 0.10349219 0.07696142 0.03115774 0.43862849 0.29693304 0.24317898 0.26855453 0.30376071 0.18577496 0.55149439 0.14987674 0.27109826 0.10774138 0.15164648 0.27899187 0.41512953 0.41363306 0.49199839 0.26803195 0.35063355 0.43876367 0.59491474 0.46064481 0.31134510 0.18423186 0.44390403 0.37735571 0.48080115 0.21817807 0.43792903 0.19454686 0.19389004 0.40538415 0.51396811 0.26280261 0.07267947 0.35644028 0.14918237 0.07283982 0.63668532 0.00947616 0.14712043 0.33627234 0.89597157 0.23336718 0.65878483 0.04625123 0.52275760 0.10985540 0.06636264 0.52951355 0.43141299 0.30378592 0.74457817 0.26837807 0.37139718 0.68706812 0.56007665 0.16126491 0.76503957 0.10679992 0.13950790 0.78071186 0.41227106 0.41721745 0.99466970 0.26844563 0.37369926 0.94351837 0.59211087 0.47206253 0.81182498 0.18573946 0.43530374 0.87266341 0.48378386 0.22898373 0.93740474 0.19231752 0.18192102 0.86915112 0.51982705 0.27254644 0.57979221 0.35856776 0.02419279 0.64473000 0.32713168 0.92381740 0.54335007 0.67865212 0.55343600 0.99023770 0.10466088 0.57101332 0.08268492 0.44164742 0.81290137 0.19734087 0.25663642 0.77996574 0.20300978 0.55697445 0.64596297 0.23925063 0.10842400 0.65428017 0.32711770 0.41035868 0.87454819 0.44731485 0.28370570 0.91724868 0.43080938 0.58612143 0.97058730 0.33174848 0.18604248 0.94192672 0.32892191 0.48727285 0.71173626 0.40773815 0.19469658 0.70200948 0.43774813 0.51440254 0.75427319 0.09993033 0.35997631 0.66321117 0.10883758 0.65341199 0.50372917 0.18838561 0.33807005 0.38972621 0.15330355 0.66243159 0.54966841 0.49143075 0.10586817 0.58333723 0.58145536 0.43821732 0.82162608 0.69811951 0.25157747 0.82648106 0.72006316 0.58739731 0.65007886 0.73829831 0.10766015 0.64391189 0.83315329 0.41107986 0.88503657 0.94704259 0.28172213 0.87965222 0.98024954 0.59508269 0.98057505 0.83705061 0.18301510 0.93212271 0.83103004 0.48615663 0.72224316 0.91196744 0.19178226 0.68868281 0.90787331 0.51934885 0.77168890 0.62445543 0.35992596 0.66425481 0.59150553 0.66516186 0.51565450 0.68387604 0.33436541 0.40474838 0.60626456 0.67259186 0.55164439 0.35053647 0.69756002 0.53904729 0.27777990 0.58541266 0.83954963 0.78680564 0.69999774 0.12017374 0.37038589 0.67290817 0.16043071 0.65071588 0.62506268 0.72575565 0.46755254 0.76490148 0.49010371 0.57818720 0.76534973 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 0.61092305 0.23240918 0.56265193 0.07859875 0.01540941 0.61898420 0.77569276 0.86317485 0.69842989 0.14902968 0.27420776 0.67414966 0.11236581 0.61577707 0.65839252 0.80469727 0.52877048 0.76359961 0.53173805 0.58150124 0.80357733 0.36915005 0.65347306 0.70612800 position of ions in cartesian coordinates (Angst): 1.20464175 1.27146041 9.04670546 3.59852057 1.21200593 7.19909882 2.94144928 0.86500143 14.26227656 0.93549594 3.87751516 3.50981905 0.86724516 3.72603094 10.84012693 3.38170282 3.61775108 5.35950912 3.33617258 3.38463606 12.57336925 1.21248895 6.15457751 8.95201383 3.65594229 6.08704927 7.18763120 3.07800920 5.78973214 14.37220228 1.06301654 8.73520173 3.43735747 0.81717992 8.54003791 10.86347824 3.46113296 8.49871731 5.35635435 3.31707069 8.19993376 12.62202995 6.04508682 1.69178565 9.06343119 8.42923778 0.96790857 7.22368921 7.88113323 1.22259625 14.48177518 5.77098397 3.59982455 3.48315976 5.80365726 4.14238264 10.80307277 8.20936080 3.39078920 5.37960304 8.12306257 3.45202894 12.55793322 6.11698723 6.61876553 9.02632174 8.49157658 5.89577470 7.15045569 7.92548041 6.45086437 15.32249715 5.84218172 8.47710626 3.46119373 5.70641080 9.01641559 10.85556179 8.30775495 8.28976187 5.30811090 8.14274941 8.34695596 12.78078762 9.38444618 3.80452436 15.24980364 5.24124814 2.20543360 15.29033212 5.81753025 4.91267649 16.84572906 0.65332596 0.17188026 2.42458191 0.74993670 0.30361099 10.27604790 2.89341056 2.36961380 6.29160959 2.95994156 1.81025066 12.92023409 1.46044692 2.64166820 2.52413057 1.47769183 2.71858606 9.72552179 4.03057290 4.79418975 6.27936675 3.41668551 4.27545360 13.93747216 4.48867043 3.03384628 4.31612506 4.32554292 3.67707479 11.26405549 2.12599693 4.26732061 4.55778158 1.88932659 3.95019288 12.04108041 2.56083273 0.70821201 8.35056882 1.45368075 0.70977451 14.91605994 0.09233874 1.43358855 7.87808077 8.73063369 2.27400448 15.43380019 0.45068679 5.09391734 2.57365716 0.64665880 5.15974948 10.10700548 2.96018722 7.25540795 6.28747554 3.61901297 6.69501162 13.12129653 1.57141689 7.45479038 2.50207435 1.35940962 7.60750619 9.65855447 4.06550034 9.69237985 6.28905832 3.64144517 9.19394492 13.87178399 4.59992835 7.91068239 4.35144463 4.24173894 8.50351152 11.33393346 2.23129074 9.13437176 4.50555332 1.77269663 8.46928664 12.17834178 2.65577973 5.64968083 8.40041074 0.23574229 6.28245543 7.66393632 9.00197237 5.29457695 15.89924470 5.39285748 9.64919302 2.45196161 5.56413651 0.80570832 10.34677443 7.92117108 1.92295259 6.01239592 7.60023576 1.97819226 13.04861918 6.29446989 2.33133470 2.54012278 6.37551535 3.18753955 9.61375184 8.52187742 4.35877904 6.64656635 8.93796466 4.19794446 13.73146530 9.45771324 3.23266335 4.35854369 9.17843538 3.20512035 11.41567240 6.93538587 3.97313101 4.56128917 6.84060502 4.26555786 12.05125810 7.34987933 0.97375311 8.43340980 6.46254187 1.06054821 15.30792701 4.90849823 1.83568967 7.92019695 3.79761690 1.49383885 15.51923531 5.35614488 4.78865849 2.48024561 5.68422464 5.66588709 10.26641514 8.00618744 6.80269990 5.89387646 8.05349592 7.01652585 13.76135621 6.33457644 7.19421499 2.52222754 6.27448351 8.11851227 9.63064741 8.62407955 9.22828605 6.60009591 8.57161272 9.55186520 13.94140683 9.55503707 8.15648900 4.28761920 9.08290197 8.09782264 11.38952196 7.03776847 8.88650256 4.49301342 6.71074568 8.84660805 12.16713867 7.51958358 6.08489354 8.43223021 6.47271143 5.76381917 15.58319920 5.02470246 6.66390697 7.83340583 3.94399773 5.90763588 15.75726687 5.37539946 3.41573954 16.34221293 5.25264929 2.70677624 13.71486047 8.18084025 7.66688593 16.39932305 1.17101138 3.60915864 15.76467728 1.56328818 6.34078376 14.64376845 7.07199530 4.55598157 17.91986710 4.77572738 5.63404110 17.93036856 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 5.95302969 2.26466942 13.18162937 0.76589137 0.15015422 14.50136376 7.55859848 8.41105195 16.36259197 1.45219289 2.67196816 15.79376251 1.09492841 6.00032882 15.42460927 7.84122770 5.15250876 17.88936731 5.18142572 5.66633416 18.82595254 3.59711622 6.36765061 16.54294082 -------------------------------------------------------------------------------------------------------- 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 426135. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12069. 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) : 0.4237370E+04 (-0.2386252E+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 = 46038.99919553 -Hartree energ DENC = -76146.72204372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.01854340 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.01808940 eigenvalues EBANDS = -1927.96797054 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4237.36955168 eV energy without entropy = 4237.38764108 energy(sigma->0) = 4237.37558148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3375 total energy-change (2. order) :-0.4666267E+04 (-0.4568253E+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 = 46038.99919553 -Hartree energ DENC = -76146.72204372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.01854340 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01420999 eigenvalues EBANDS = -6594.26755425 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.89773264 eV energy without entropy = -428.91194263 energy(sigma->0) = -428.90246930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5138646E+03 (-0.5116470E+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 = 46038.99919553 -Hartree energ DENC = -76146.72204372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.01854340 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.04240362 eigenvalues EBANDS = -7108.16039156 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.76237632 eV energy without entropy = -942.80477994 energy(sigma->0) = -942.77651086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1224504E+02 (-0.1220043E+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 = 46038.99919553 -Hartree energ DENC = -76146.72204372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.01854340 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.04587384 eigenvalues EBANDS = -7120.40890637 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.00742091 eV energy without entropy = -955.05329475 energy(sigma->0) = -955.02271219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.3951307E+00 (-0.3946025E+00) number of electron 560.0000029 magnetization augmentation part 51.8870735 magnetization Broyden mixing: rms(total) = 0.81172E+01 rms(broyden)= 0.81116E+01 rms(prec ) = 0.84293E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.99919553 -Hartree energ DENC = -76146.72204372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.01854340 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.04474694 eigenvalues EBANDS = -7120.80291018 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.40255162 eV energy without entropy = -955.44729856 energy(sigma->0) = -955.41746727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1080407E+03 (-0.4704883E+02) number of electron 560.0000024 magnetization augmentation part 42.2481620 magnetization Broyden mixing: rms(total) = 0.37585E+01 rms(broyden)= 0.37562E+01 rms(prec ) = 0.37922E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1341 1.1341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.99919553 -Hartree energ DENC = -77464.79760452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.83228607 PAW double counting = 45864.40509786 -45467.75930165 entropy T*S EENTRO = 0.11448181 eigenvalues EBANDS = -5754.87317207 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.36184598 eV energy without entropy = -847.47632779 energy(sigma->0) = -847.40000659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4091362E+00 (-0.1445994E+01) number of electron 560.0000027 magnetization augmentation part 41.5624957 magnetization Broyden mixing: rms(total) = 0.14655E+01 rms(broyden)= 0.14652E+01 rms(prec ) = 0.14950E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2740 1.2740 1.2740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.99919553 -Hartree energ DENC = -77688.47779269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.94269542 PAW double counting = 65450.79177671 -65053.82755438 entropy T*S EENTRO = 0.06978240 eigenvalues EBANDS = -5542.16798378 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.95270980 eV energy without entropy = -847.02249220 energy(sigma->0) = -846.97597060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3489 total energy-change (2. order) : 0.4065140E+00 (-0.1379460E+00) number of electron 560.0000026 magnetization augmentation part 41.7757827 magnetization Broyden mixing: rms(total) = 0.61777E+00 rms(broyden)= 0.61773E+00 rms(prec ) = 0.63588E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4918 1.0617 1.0617 2.3519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.99919553 -Hartree energ DENC = -77792.52580847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.89425012 PAW double counting = 75357.52294198 -74960.58984471 entropy T*S EENTRO = 0.02389170 eigenvalues EBANDS = -5441.58799297 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.54619583 eV energy without entropy = -846.57008753 energy(sigma->0) = -846.55415973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.6901960E-01 (-0.5705646E-01) number of electron 560.0000027 magnetization augmentation part 41.7156828 magnetization Broyden mixing: rms(total) = 0.12097E+00 rms(broyden)= 0.12092E+00 rms(prec ) = 0.13465E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4679 2.4573 1.3620 1.0261 1.0261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.99919553 -Hartree energ DENC = -77914.24936251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.21693200 PAW double counting = 82737.67148349 -82341.25807837 entropy T*S EENTRO = 0.02663203 eigenvalues EBANDS = -5324.60114938 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47717623 eV energy without entropy = -846.50380826 energy(sigma->0) = -846.48605357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.2948501E-01 (-0.1632290E-01) number of electron 560.0000024 magnetization augmentation part 41.6605852 magnetization Broyden mixing: rms(total) = 0.12808E+00 rms(broyden)= 0.12743E+00 rms(prec ) = 0.14826E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2650 2.4906 1.4211 1.0077 1.0077 0.3978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.99919553 -Hartree energ DENC = -77952.55623793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.27398322 PAW double counting = 82850.60541080 -82454.21071631 entropy T*S EENTRO = 0.10127577 eigenvalues EBANDS = -5287.37777329 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44769122 eV energy without entropy = -846.54896699 energy(sigma->0) = -846.48144981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.1719413E-01 (-0.2284766E-02) number of electron 560.0000026 magnetization augmentation part 41.6676383 magnetization Broyden mixing: rms(total) = 0.94017E-01 rms(broyden)= 0.93204E-01 rms(prec ) = 0.11063E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1706 2.4926 1.5895 0.9833 0.9833 0.7486 0.2263 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.99919553 -Hartree energ DENC = -77955.61517195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.36597294 PAW double counting = 82814.81561590 -82418.39032252 entropy T*S EENTRO = 0.10206761 eigenvalues EBANDS = -5284.42502560 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43049709 eV energy without entropy = -846.53256470 energy(sigma->0) = -846.46451963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) :-0.4279368E-02 (-0.6508008E-02) number of electron 560.0000027 magnetization augmentation part 41.6716249 magnetization Broyden mixing: rms(total) = 0.12073E+00 rms(broyden)= 0.12009E+00 rms(prec ) = 0.13958E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0513 2.5630 1.3965 1.0530 0.8940 0.8940 0.3388 0.2195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.99919553 -Hartree energ DENC = -77964.84440942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.42461776 PAW double counting = 82662.28786657 -82265.81685378 entropy T*S EENTRO = 0.11456034 eigenvalues EBANDS = -5275.31692445 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43477646 eV energy without entropy = -846.54933680 energy(sigma->0) = -846.47296324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3912 total energy-change (2. order) : 0.7089279E-02 (-0.1650431E-01) number of electron 560.0000024 magnetization augmentation part 41.6759107 magnetization Broyden mixing: rms(total) = 0.11342E+00 rms(broyden)= 0.11246E+00 rms(prec ) = 0.13500E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1011 2.5362 1.8714 0.9927 0.9927 0.9774 0.9774 0.3009 0.1603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.99919553 -Hartree energ DENC = -77970.73716170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.51092429 PAW double counting = 82741.18800631 -82344.70500404 entropy T*S EENTRO = 0.10733058 eigenvalues EBANDS = -5269.50814914 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.42768718 eV energy without entropy = -846.53501776 energy(sigma->0) = -846.46346404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3408 total energy-change (2. order) : 0.1184171E-01 (-0.1337869E-02) number of electron 560.0000025 magnetization augmentation part 41.6746399 magnetization Broyden mixing: rms(total) = 0.72255E-01 rms(broyden)= 0.71250E-01 rms(prec ) = 0.82446E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1117 2.4816 2.4816 1.0378 1.0378 1.0441 1.0441 0.3623 0.3623 0.1535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.99919553 -Hartree energ DENC = -77987.97593492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.62645665 PAW double counting = 82457.68888004 -82061.15314056 entropy T*S EENTRO = 0.12648165 eigenvalues EBANDS = -5252.44495485 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41584547 eV energy without entropy = -846.54232712 energy(sigma->0) = -846.45800602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3273 total energy-change (2. order) : 0.4429426E-03 (-0.1670618E-02) number of electron 560.0000025 magnetization augmentation part 41.6705625 magnetization Broyden mixing: rms(total) = 0.73686E-01 rms(broyden)= 0.73558E-01 rms(prec ) = 0.85835E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0906 2.5883 2.5883 1.0718 1.0718 0.9930 0.9930 0.7392 0.3525 0.3525 0.1553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.99919553 -Hartree energ DENC = -78001.89725061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.72158323 PAW double counting = 82292.52647015 -81895.95470042 entropy T*S EENTRO = 0.13332895 eigenvalues EBANDS = -5238.66120035 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41540253 eV energy without entropy = -846.54873148 energy(sigma->0) = -846.45984551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) : 0.3468161E-02 (-0.7393530E-03) number of electron 560.0000025 magnetization augmentation part 41.6741764 magnetization Broyden mixing: rms(total) = 0.57759E-01 rms(broyden)= 0.57728E-01 rms(prec ) = 0.68725E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0953 2.8257 2.5690 1.0959 1.0959 1.0934 1.0934 0.7086 0.7086 0.3516 0.3516 0.1549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.99919553 -Hartree energ DENC = -78009.54465589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74974012 PAW double counting = 82265.89401444 -81869.30156741 entropy T*S EENTRO = 0.13490821 eigenvalues EBANDS = -5231.06074035 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41193437 eV energy without entropy = -846.54684257 energy(sigma->0) = -846.45690377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) : 0.8151147E-03 (-0.3936128E-03) number of electron 560.0000025 magnetization augmentation part 41.6732493 magnetization Broyden mixing: rms(total) = 0.34346E-01 rms(broyden)= 0.34286E-01 rms(prec ) = 0.41637E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1085 3.0451 2.5367 1.1879 1.1879 1.1613 1.1613 0.8598 0.6523 0.6523 0.3513 0.3513 0.1550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.99919553 -Hartree energ DENC = -78017.27033153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77914288 PAW double counting = 82261.18488453 -81864.58194542 entropy T*S EENTRO = 0.13556006 eigenvalues EBANDS = -5223.37479629 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41111925 eV energy without entropy = -846.54667931 energy(sigma->0) = -846.45630594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) :-0.1617835E-02 (-0.3572541E-03) number of electron 560.0000025 magnetization augmentation part 41.6744826 magnetization Broyden mixing: rms(total) = 0.11501E-01 rms(broyden)= 0.11055E-01 rms(prec ) = 0.15057E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1222 3.2397 2.5240 1.5607 1.1815 1.1815 1.0570 1.0018 0.7525 0.7525 0.4769 0.3530 0.3530 0.1550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.99919553 -Hartree energ DENC = -78024.11780175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79588332 PAW double counting = 82280.71093602 -81884.09999610 entropy T*S EENTRO = 0.13637318 eigenvalues EBANDS = -5216.55449826 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41273709 eV energy without entropy = -846.54911026 energy(sigma->0) = -846.45819481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3282 total energy-change (2. order) :-0.2769604E-02 (-0.1276067E-03) number of electron 560.0000025 magnetization augmentation part 41.6748226 magnetization Broyden mixing: rms(total) = 0.16089E-01 rms(broyden)= 0.16010E-01 rms(prec ) = 0.18949E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1415 3.3428 2.5560 1.8933 1.2731 1.2731 1.0264 1.0264 0.8140 0.8140 0.5993 0.5058 0.3511 0.3511 0.1550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.99919553 -Hartree energ DENC = -78029.88448328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81017777 PAW double counting = 82300.82673330 -81904.21414207 entropy T*S EENTRO = 0.13796570 eigenvalues EBANDS = -5210.80812463 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41550669 eV energy without entropy = -846.55347239 energy(sigma->0) = -846.46149526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.2420817E-02 (-0.7827849E-04) number of electron 560.0000025 magnetization augmentation part 41.6732766 magnetization Broyden mixing: rms(total) = 0.78688E-02 rms(broyden)= 0.78540E-02 rms(prec ) = 0.97385E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1745 3.6251 2.6693 2.3896 1.1193 1.1193 1.0408 1.0408 0.9493 0.9493 0.6874 0.6874 0.4819 0.3518 0.3518 0.1550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.99919553 -Hartree energ DENC = -78034.91713103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82372608 PAW double counting = 82320.49095805 -81923.88251809 entropy T*S EENTRO = 0.13973397 eigenvalues EBANDS = -5205.78906301 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41792751 eV energy without entropy = -846.55766148 energy(sigma->0) = -846.46450550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3237 total energy-change (2. order) :-0.2113872E-02 (-0.4141646E-04) number of electron 560.0000025 magnetization augmentation part 41.6728117 magnetization Broyden mixing: rms(total) = 0.70103E-02 rms(broyden)= 0.70058E-02 rms(prec ) = 0.84798E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2211 4.3838 2.7306 2.4064 1.2057 1.2057 1.2023 1.0432 1.0432 0.8132 0.8132 0.7864 0.5392 0.5061 0.3515 0.3515 0.1550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.99919553 -Hartree energ DENC = -78038.58530966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83140009 PAW double counting = 82338.19535702 -81941.58970121 entropy T*S EENTRO = 0.14029465 eigenvalues EBANDS = -5202.12844880 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.42004138 eV energy without entropy = -846.56033603 energy(sigma->0) = -846.46680626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.1395585E-02 (-0.2811770E-04) number of electron 560.0000025 magnetization augmentation part 41.6722185 magnetization Broyden mixing: rms(total) = 0.41974E-02 rms(broyden)= 0.41864E-02 rms(prec ) = 0.51606E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2719 4.9036 3.0451 2.4788 1.5561 1.2472 1.2472 1.0096 1.0096 0.8902 0.8902 0.7179 0.7179 0.5566 0.4942 0.3515 0.3515 0.1550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.99919553 -Hartree energ DENC = -78041.54988545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83942465 PAW double counting = 82338.69085449 -81942.08583210 entropy T*S EENTRO = 0.14127037 eigenvalues EBANDS = -5199.17363544 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.42143696 eV energy without entropy = -846.56270733 energy(sigma->0) = -846.46852709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.1062669E-02 (-0.1120413E-04) number of electron 560.0000025 magnetization augmentation part 41.6722904 magnetization Broyden mixing: rms(total) = 0.24609E-02 rms(broyden)= 0.24464E-02 rms(prec ) = 0.29934E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3226 5.9758 2.9066 2.5014 1.7991 1.0230 1.0230 1.2055 1.2055 1.1404 0.9791 0.7470 0.7470 0.6041 0.6041 0.1550 0.3515 0.3515 0.4875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.99919553 -Hartree energ DENC = -78043.01012472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83946662 PAW double counting = 82341.37556599 -81944.77310722 entropy T*S EENTRO = 0.14140789 eigenvalues EBANDS = -5197.71207471 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.42249963 eV energy without entropy = -846.56390752 energy(sigma->0) = -846.46963560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2607 total energy-change (2. order) :-0.4821077E-03 (-0.4887768E-05) number of electron 560.0000025 magnetization augmentation part 41.6722402 magnetization Broyden mixing: rms(total) = 0.17837E-02 rms(broyden)= 0.17717E-02 rms(prec ) = 0.21078E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3780 6.6906 2.8562 2.6667 2.2363 1.3745 1.1658 1.1658 1.0545 1.0545 0.8737 0.8737 0.7566 0.7566 0.7264 0.1550 0.3515 0.3515 0.5783 0.4932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.99919553 -Hartree energ DENC = -78044.13945296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84303111 PAW double counting = 82337.34364769 -81940.74079941 entropy T*S EENTRO = 0.14166397 eigenvalues EBANDS = -5196.58743865 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.42298174 eV energy without entropy = -846.56464571 energy(sigma->0) = -846.47020306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2049 total energy-change (2. order) :-0.2666554E-03 (-0.2021371E-05) number of electron 560.0000025 magnetization augmentation part 41.6724007 magnetization Broyden mixing: rms(total) = 0.67619E-03 rms(broyden)= 0.66902E-03 rms(prec ) = 0.85104E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4220 7.3534 2.9041 2.9041 2.3800 1.6175 1.2059 1.2059 0.9578 0.9578 1.0544 1.0544 0.7915 0.7915 0.6750 0.6750 0.1550 0.3515 0.3515 0.5580 0.4948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.99919553 -Hartree energ DENC = -78044.31155732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84162415 PAW double counting = 82336.02579678 -81939.42247070 entropy T*S EENTRO = 0.14149583 eigenvalues EBANDS = -5196.41450365 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.42324840 eV energy without entropy = -846.56474422 energy(sigma->0) = -846.47041367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2085 total energy-change (2. order) :-0.1240735E-03 (-0.1601021E-05) number of electron 560.0000025 magnetization augmentation part 41.6725176 magnetization Broyden mixing: rms(total) = 0.62078E-03 rms(broyden)= 0.61856E-03 rms(prec ) = 0.70787E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4254 7.4052 2.9963 2.6965 2.1862 2.1862 1.2348 1.2348 0.8895 0.8895 1.0707 1.0707 1.0223 1.0223 0.7378 0.7378 0.1550 0.3515 0.3515 0.6004 0.6004 0.4932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.99919553 -Hartree energ DENC = -78044.47629952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84132694 PAW double counting = 82335.89673969 -81939.29295118 entropy T*S EENTRO = 0.14145910 eigenvalues EBANDS = -5196.25001401 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.42337247 eV energy without entropy = -846.56483157 energy(sigma->0) = -846.47052550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.4326674E-04 (-0.6148600E-06) number of electron 560.0000025 magnetization augmentation part 41.6724293 magnetization Broyden mixing: rms(total) = 0.41909E-03 rms(broyden)= 0.41877E-03 rms(prec ) = 0.48590E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4568 7.5214 3.4632 2.5549 2.5549 2.5680 1.3104 1.3104 0.9076 0.9076 1.0586 1.0586 0.9949 0.9949 0.7731 0.7731 0.1550 0.6863 0.6863 0.3515 0.3515 0.5727 0.4936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.99919553 -Hartree energ DENC = -78044.52656716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84240195 PAW double counting = 82336.86118931 -81940.25749749 entropy T*S EENTRO = 0.14147842 eigenvalues EBANDS = -5196.20078729 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.42341574 eV energy without entropy = -846.56489415 energy(sigma->0) = -846.47057521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.3195220E-04 (-0.2837993E-06) number of electron 560.0000025 magnetization augmentation part 41.6724292 magnetization Broyden mixing: rms(total) = 0.53515E-03 rms(broyden)= 0.53299E-03 rms(prec ) = 0.63426E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4647 7.8387 3.7445 2.5412 2.5302 2.5302 1.3058 1.3058 1.0469 1.0469 1.0879 1.0879 0.9222 0.9222 0.8346 0.8346 0.7640 0.7640 0.1550 0.3515 0.3515 0.6445 0.4934 0.5847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.99919553 -Hartree energ DENC = -78044.52713378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84211838 PAW double counting = 82337.33537376 -81940.73162820 entropy T*S EENTRO = 0.14142219 eigenvalues EBANDS = -5196.19996656 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.42344769 eV energy without entropy = -846.56486988 energy(sigma->0) = -846.47058842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.7404655E-05 (-0.1763661E-06) number of electron 560.0000025 magnetization augmentation part 41.6724292 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.99919553 -Hartree energ DENC = -78044.54258063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84213596 PAW double counting = 82337.05031932 -81940.44657409 entropy T*S EENTRO = 0.14141930 eigenvalues EBANDS = -5196.18454148 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.42345509 eV energy without entropy = -846.56487439 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 57510.75499 57425.78809-68897.73250 16.67272 302.34671 -163.19475 Hartree 67600.75219 67199.40701-56755.63658 36.94007 299.35236 -45.65651 E(xc) -2610.95001 -2609.29339 -2610.72792 0.81715 -0.14671 -0.36743 Local ************************117761.90396 -29.49942 -604.85014 163.61877 n-local -803.46321 -795.29637 -779.39869 -9.05048 -0.87276 -4.50736 augment 336.90165 331.34867 328.90996 -0.38244 0.31404 3.26351 Kinetic 10555.81561 10466.79841 10427.05312 -8.34149 3.82141 48.69917 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.7273537 -25.8175883 -42.0314534 7.1561128 -0.0350781 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-.986E+02 -.784E+02 0.534E+02 0.895E-12 -.156E-12 -.568E-12 0.986E+02 0.784E+02 -.533E+02 0.153E-02 -.256E-02 0.143E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.20464 1.27146 9.04671 -0.039704 0.033942 0.039164 3.59852 1.21201 7.19910 -0.068663 -0.054237 0.022390 2.94145 0.86500 14.26228 -0.005776 -0.003199 0.118552 0.93550 3.87752 3.50982 -0.017915 -0.010239 0.085940 0.86725 3.72603 10.84013 -0.162672 0.310059 -0.698163 3.38170 3.61775 5.35951 0.015215 0.014735 0.067317 3.33617 3.38464 12.57337 -0.024396 0.055204 0.050545 1.21249 6.15458 8.95201 -0.045352 -0.168675 0.085865 3.65594 6.08705 7.18763 0.016841 0.022124 0.116095 3.07801 5.78973 14.37220 -0.012223 0.075946 0.011640 1.06302 8.73520 3.43736 0.016694 -0.008786 0.088799 0.81718 8.54004 10.86348 0.191837 0.016360 -0.118890 3.46113 8.49872 5.35635 -0.001536 -0.049046 0.090280 3.31707 8.19993 12.62203 0.089745 -0.082479 -0.082880 6.04509 1.69179 9.06343 0.059675 -0.090948 -0.233351 8.42924 0.96791 7.22369 0.072984 -0.004033 -0.013015 7.88113 1.22260 14.48178 0.091608 0.008611 -0.031543 5.77098 3.59982 3.48316 0.014226 0.023333 0.071609 5.80366 4.14238 10.80307 -0.222906 0.903384 -0.332105 8.20936 3.39079 5.37960 0.035525 0.002451 0.098755 8.12306 3.45203 12.55793 0.076142 0.078947 0.144831 6.11699 6.61877 9.02632 -0.053660 -0.075238 0.105498 8.49158 5.89577 7.15046 -0.003239 0.030378 0.088294 7.92548 6.45086 15.32250 0.127888 0.047185 0.083573 5.84218 8.47711 3.46119 0.000541 0.012454 0.079799 5.70641 9.01642 10.85556 0.330934 -0.667633 0.496531 8.30775 8.28976 5.30811 0.003457 -0.014387 0.115174 8.14275 8.34696 12.78079 0.054727 0.158627 -0.013494 9.38445 3.80452 15.24980 0.050585 -0.003301 0.007760 5.24125 2.20543 15.29033 -0.055017 -0.018670 -0.075996 5.81753 4.91268 16.84573 0.307106 -0.009362 0.184552 0.65333 0.17188 2.42458 -0.009694 -0.011848 -0.031851 0.74994 0.30361 10.27605 -0.132537 0.029739 -0.125156 2.89341 2.36961 6.29161 -0.002301 0.038708 -0.018032 2.95994 1.81025 12.92023 0.011119 -0.019661 0.005261 1.46045 2.64167 2.52413 0.009317 0.008437 -0.041753 1.47769 2.71859 9.72552 -0.040963 -0.109899 -0.076259 4.03057 4.79419 6.27937 0.010247 -0.109756 -0.059878 3.41669 4.27545 13.93747 0.007884 -0.045306 -0.048728 4.48867 3.03385 4.31613 0.055426 -0.022386 -0.048166 4.32554 3.67707 11.26406 -0.431216 -0.687249 1.222628 2.12600 4.26732 4.55778 -0.071836 0.018968 -0.051727 1.88933 3.95019 12.04108 -0.031988 -0.018849 -0.014537 2.56083 0.70821 8.35057 0.041663 -0.001229 -0.028843 1.45368 0.70977 14.91606 -0.008341 -0.015136 -0.075782 0.09234 1.43359 7.87808 -0.024044 0.027294 -0.042219 8.73063 2.27400 15.43380 -0.063518 -0.011216 -0.016506 0.45069 5.09392 2.57366 0.006924 -0.002549 -0.017973 0.64666 5.15975 10.10701 -0.246537 0.122884 -0.334395 2.96019 7.25541 6.28748 -0.024041 0.083975 -0.068183 3.61901 6.69501 13.12130 -0.048463 0.020114 0.024988 1.57142 7.45479 2.50207 0.003221 -0.011852 -0.032911 1.35941 7.60751 9.65855 -0.022639 0.103149 0.101897 4.06550 9.69238 6.28906 0.018664 -0.061473 -0.039950 3.64145 9.19394 13.87178 -0.027708 0.034487 0.012019 4.59993 7.91068 4.35144 0.057566 0.008010 -0.043210 4.24174 8.50351 11.33393 0.284863 0.199943 -0.299488 2.23129 9.13437 4.50555 -0.068146 0.022088 -0.052546 1.77270 8.46929 12.17834 0.035339 -0.030203 0.060184 2.65578 5.64968 8.40041 0.023148 0.022379 -0.052704 0.23574 6.28246 7.66394 0.010174 0.048898 -0.049785 9.00197 5.29458 15.89924 0.027440 -0.112752 -0.015878 5.39286 9.64919 2.45196 0.026043 -0.018806 -0.027084 5.56414 0.80571 10.34677 0.083611 -0.042596 0.250113 7.92117 1.92295 6.01240 -0.024933 0.060571 -0.023672 7.60024 1.97819 13.04862 -0.023090 -0.048802 0.004074 6.29447 2.33133 2.54012 -0.008444 -0.005504 -0.031702 6.37552 3.18754 9.61375 0.067641 -0.052561 0.206587 8.52188 4.35878 6.64657 -0.009516 -0.108792 -0.088917 8.93796 4.19794 13.73147 -0.024126 -0.031654 -0.059621 9.45771 3.23266 4.35854 0.092203 -0.017062 -0.078236 9.17844 3.20512 11.41567 1.070514 -0.342932 -1.707045 6.93539 3.97313 4.56129 -0.069518 0.019445 -0.051005 6.84061 4.26556 12.05126 -0.038845 0.029098 0.009297 7.34988 0.97375 8.43341 -0.100318 0.029917 0.071355 6.46254 1.06055 15.30793 0.090948 -0.061945 -0.004778 4.90850 1.83569 7.92020 0.045350 0.017335 0.059929 3.79762 1.49384 15.51924 -0.058646 -0.067744 -0.021503 5.35614 4.78866 2.48025 0.012943 0.009693 -0.044870 5.68422 5.66589 10.26642 -0.204641 0.034233 -0.329999 8.00619 6.80270 5.89388 -0.017607 0.078140 -0.068403 8.05350 7.01653 13.76136 -0.033754 -0.036540 0.009827 6.33458 7.19421 2.52223 0.011908 0.003675 -0.029272 6.27448 8.11851 9.63065 -0.015669 0.125275 -0.046351 8.62408 9.22829 6.60010 0.004407 -0.069372 -0.055458 8.57161 9.55187 13.94141 -0.031776 0.016551 -0.033309 9.55504 8.15649 4.28762 0.093090 -0.006008 -0.071758 9.08290 8.09782 11.38952 -1.004260 0.284563 2.116884 7.03777 8.88650 4.49301 -0.084807 0.050277 -0.074193 6.71075 8.84661 12.16714 -0.021676 0.010749 -0.001295 7.51958 6.08489 8.43223 -0.006404 -0.012504 -0.023649 6.47271 5.76382 15.58320 -0.103250 -0.064242 -0.020704 5.02470 6.66391 7.83341 -0.031429 0.017815 -0.079585 3.94400 5.90764 15.75727 -0.107474 0.151265 0.085902 5.37540 3.41574 16.34221 0.072100 -0.016380 0.011560 5.25265 2.70678 13.71486 0.055123 0.003426 -0.132572 8.18084 7.66689 16.39932 0.069709 -0.029214 0.001724 1.17101 3.60916 15.76468 -0.106690 0.056478 -0.024582 1.56329 6.34078 14.64377 0.096637 0.026412 -0.171393 7.07200 4.55598 17.91987 -0.039283 0.085514 -0.172276 4.77573 5.63404 17.93037 0.276958 0.057471 0.621893 0.96103 1.11568 2.52083 -0.000454 -0.003116 0.004831 1.90207 2.92574 1.70741 0.006945 -0.011942 0.017887 0.89076 5.98822 2.57460 -0.000393 -0.007881 0.010090 2.00258 7.70348 1.66802 0.001013 -0.010162 0.033704 5.72800 0.84158 2.53904 0.001733 -0.012831 -0.012828 6.67070 2.59686 1.68494 0.001532 -0.005842 0.022601 5.73064 5.71084 2.54542 0.006034 -0.006392 0.007374 6.72419 7.44694 1.66909 0.008008 -0.013585 0.029832 5.95303 2.26467 13.18163 -0.009203 0.044043 0.022055 0.76589 0.15015 14.50136 0.053197 0.043381 0.008805 7.55860 8.41105 16.36259 -0.004029 0.061008 0.015242 1.45219 2.67197 15.79376 0.013814 -0.006005 0.000061 1.09493 6.00033 15.42461 -0.125089 -0.018018 0.113380 7.84123 5.15251 17.88937 0.007105 -0.106218 -0.042498 5.18143 5.66633 18.82595 -0.177455 -0.110784 -0.472854 3.59712 6.36765 16.54294 0.022521 -0.022116 -0.127638 ----------------------------------------------------------------------------------- total drift: -0.006008 -0.010923 0.052281 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.4234550930 eV energy without entropy= -846.5648743922 energy(sigma->0) = -846.47059486 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.980 0.497 2.107 4 0.627 0.982 0.504 2.113 5 0.624 0.998 0.532 2.155 6 0.619 0.975 0.509 2.103 7 0.607 0.930 0.475 2.012 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.631 0.991 0.505 2.128 11 0.627 0.983 0.505 2.115 12 0.621 0.985 0.519 2.124 13 0.619 0.974 0.508 2.102 14 0.626 0.995 0.523 2.144 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.618 0.944 0.469 2.031 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.131 20 0.617 0.981 0.520 2.118 21 0.636 1.033 0.559 2.228 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.618 0.938 0.463 2.019 25 0.629 0.983 0.501 2.112 26 0.615 0.966 0.503 2.085 27 0.617 0.981 0.519 2.116 28 0.598 0.882 0.424 1.903 29 0.622 0.952 0.471 2.044 30 0.623 0.970 0.492 2.085 31 0.609 0.919 0.450 1.978 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 2.973 0.006 4.216 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 4.249 40 1.235 2.990 0.006 4.230 41 1.234 2.979 0.005 4.218 42 1.234 2.991 0.005 4.230 43 1.239 3.005 0.006 4.249 44 1.235 2.992 0.006 4.232 45 1.239 2.968 0.010 4.217 46 1.230 3.006 0.005 4.241 47 1.236 2.959 0.006 4.201 48 1.239 2.972 0.009 4.220 49 1.232 2.999 0.005 4.236 50 1.234 2.989 0.006 4.229 51 1.238 2.990 0.006 4.234 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 3.004 0.005 4.241 58 1.234 2.992 0.005 4.231 59 1.234 2.997 0.005 4.236 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 2.990 0.007 4.239 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.231 69 1.233 3.002 0.005 4.240 70 1.241 2.996 0.007 4.244 71 1.230 3.005 0.005 4.240 72 1.233 3.021 0.006 4.260 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 2.953 0.006 4.200 77 1.231 3.005 0.005 4.241 78 1.242 2.972 0.007 4.221 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 2.965 0.004 4.198 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 2.943 0.005 4.181 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 4.216 91 1.231 3.009 0.005 4.245 92 1.238 2.976 0.006 4.220 93 1.230 3.008 0.005 4.243 94 1.240 2.984 0.010 4.234 95 1.227 3.001 0.004 4.232 96 1.246 2.979 0.010 4.236 97 1.244 2.954 0.011 4.209 98 1.245 2.956 0.011 4.213 99 1.244 2.965 0.011 4.219 100 1.247 2.937 0.010 4.194 101 1.249 2.939 0.011 4.198 102 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 0.147 0.006 0.000 0.153 112 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.151 0.006 0.000 0.158 115 0.153 0.006 0.000 0.159 116 0.151 0.005 0.000 0.157 117 0.150 0.006 0.000 0.156 -------------------------------------------------- tot 108.12 239.25 16.08 363.45 total amount of memory used by VASP MPI-rank0 426135. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12069. 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): 1082.999 User time (sec): 875.633 System time (sec): 207.366 Elapsed time (sec): 1083.580 Maximum memory used (kb): 946716. Average memory used (kb): N/A Minor page faults: 328335 Major page faults: 0 Voluntary context switches: 24704