vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.01 14:17:52 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 0.303 0.090 0.610- 55 1.62 45 1.63 78 1.64 35 1.64 4 0.096 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.089 0.382 0.463- 43 1.59 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 0.349 0.537- 39 1.63 43 1.64 35 1.65 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 0.595 0.614- 39 1.62 51 1.63 99 1.63 94 1.64 11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.084 0.876 0.464- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.341 0.842 0.539- 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 0.810 0.124 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 0.812 0.659 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 0.856 0.546- 90 1.64 82 1.66 88 1.70 86 1.72 29 0.963 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.67 30 0.539 0.226 0.652- 95 1.61 78 1.63 96 1.65 76 1.67 31 0.595 0.504 0.719- 95 1.64 92 1.66 100 1.66 101 1.70 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 0.188 0.553- 3 1.64 7 1.65 36 0.150 0.271 0.108- 103 0.97 4 1.67 37 0.152 0.279 0.415- 1 1.62 5 1.62 38 0.414 0.492 0.268- 9 1.62 6 1.63 39 0.354 0.440 0.595- 10 1.62 7 1.63 40 0.461 0.311 0.184- 6 1.63 18 1.63 41 0.444 0.377 0.481- 19 1.62 7 1.66 42 0.218 0.438 0.195- 6 1.63 4 1.63 43 0.194 0.407 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 0.231 0.658- 17 1.65 29 1.67 48 0.046 0.523 0.110- 104 1.00 4 1.61 49 0.066 0.530 0.431- 5 1.63 8 1.63 50 0.304 0.745 0.268- 9 1.63 13 1.63 51 0.374 0.689 0.561- 14 1.61 10 1.63 52 0.161 0.765 0.107- 105 0.97 11 1.67 53 0.140 0.781 0.412- 12 1.62 8 1.62 54 0.417 0.995 0.268- 2 1.63 13 1.63 55 0.374 0.945 0.592- 3 1.62 14 1.63 56 0.472 0.812 0.186- 13 1.63 25 1.63 57 0.435 0.873 0.484- 14 1.61 26 1.62 58 0.229 0.937 0.192- 13 1.62 11 1.63 59 0.182 0.866 0.520- 12 1.63 14 1.63 60 0.273 0.580 0.359- 8 1.63 9 1.63 61 0.024 0.645 0.327- 23 1.62 8 1.62 62 0.921 0.540 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 0.781 0.201 0.556- 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 0.918 0.429 0.586- 21 1.61 29 1.63 71 0.971 0.332 0.186- 20 1.62 4 1.62 72 0.942 0.329 0.487- 21 1.57 5 1.63 73 0.712 0.408 0.195- 20 1.62 18 1.63 74 0.702 0.437 0.515- 21 1.60 19 1.63 75 0.754 0.100 0.360- 15 1.62 16 1.62 76 0.665 0.109 0.653- 17 1.65 30 1.67 77 0.504 0.188 0.338- 15 1.62 2 1.62 78 0.393 0.151 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 0.718 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 0.881 0.978 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 0.587 0.664- 24 1.63 31 1.66 93 0.516 0.684 0.334- 22 1.62 9 1.62 94 0.406 0.609 0.673- 117 0.96 10 1.64 95 0.548 0.351 0.697- 30 1.61 31 1.64 96 0.541 0.276 0.585- 110 0.98 30 1.65 97 0.834 0.784 0.700- 112 0.97 24 1.64 98 0.120 0.368 0.673- 113 0.98 29 1.62 99 0.161 0.649 0.625- 114 0.98 10 1.63 100 0.719 0.466 0.765- 115 0.97 31 1.66 101 0.488 0.586 0.765- 116 0.96 31 1.70 102 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 0.612 0.229 0.562- 96 0.98 111 0.081 0.016 0.619- 45 0.98 112 0.770 0.860 0.696- 97 0.97 113 0.147 0.271 0.674- 98 0.98 114 0.112 0.616 0.659- 99 0.98 115 0.797 0.528 0.767- 100 0.97 116 0.526 0.585 0.803- 101 0.96 117 0.373 0.654 0.707- 94 0.96 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.123625020 0.130482210 0.386154560 0.369294170 0.124380760 0.307290300 0.303229390 0.089735890 0.609519050 0.096004230 0.397925680 0.149815050 0.089000070 0.382379780 0.462705950 0.347043490 0.371267680 0.228768240 0.342339880 0.349057470 0.536627510 0.124430330 0.631606670 0.382112690 0.375187010 0.624676660 0.306800810 0.317217070 0.595221360 0.613883290 0.109090890 0.896440360 0.146722060 0.083862180 0.876411890 0.463702690 0.355194920 0.872171410 0.228633580 0.341321900 0.841510140 0.538680120 0.620370310 0.173617620 0.386868490 0.865041150 0.099330540 0.308339930 0.810076460 0.123979010 0.617570790 0.592240810 0.369427990 0.148677110 0.595593870 0.425107410 0.461124310 0.842476520 0.347975970 0.229625940 0.833651900 0.353828240 0.536045040 0.627749010 0.679243450 0.385284490 0.871438600 0.605047320 0.305213990 0.812296350 0.659136470 0.653912610 0.599547400 0.869953600 0.147739500 0.585614060 0.925299620 0.463364780 0.852574110 0.850727590 0.226574330 0.835524270 0.855826720 0.545510320 0.963128060 0.388503670 0.650742480 0.539152430 0.225997270 0.652310880 0.594953560 0.503821440 0.718900980 0.067046850 0.017639020 0.103492190 0.076961420 0.031157740 0.438628490 0.296933040 0.243178980 0.268554530 0.303163840 0.188478370 0.552755270 0.149876740 0.271098260 0.107741380 0.151646480 0.278991870 0.415129530 0.413633060 0.491998390 0.268031950 0.353695360 0.440278650 0.594509260 0.460644810 0.311345100 0.184231860 0.443904030 0.377355710 0.480801150 0.218178070 0.437929030 0.194546860 0.193638840 0.406791460 0.513991740 0.262802610 0.072679470 0.356440280 0.150428840 0.073226200 0.637471280 0.009476160 0.147120430 0.336272340 0.896887440 0.231021640 0.658475730 0.046251230 0.522757600 0.109855400 0.066362640 0.529513550 0.431412990 0.303785920 0.744578170 0.268378070 0.374168040 0.689078970 0.561245730 0.161264910 0.765039570 0.106799920 0.139507900 0.780711860 0.412271060 0.417217450 0.994669700 0.268445630 0.374289480 0.945410780 0.591507120 0.472062530 0.811824980 0.185739460 0.435303740 0.872663410 0.483783860 0.228983730 0.937404740 0.192317520 0.182098930 0.866212430 0.519862050 0.272546440 0.579792210 0.358567760 0.024192790 0.644730000 0.327131680 0.921431130 0.539741240 0.678989580 0.553436000 0.990237700 0.104660880 0.571013320 0.082684920 0.441647420 0.812901370 0.197340870 0.256636420 0.781421790 0.201163980 0.556297520 0.645962970 0.239250630 0.108424000 0.654280170 0.327117700 0.410358680 0.874548190 0.447314850 0.283705700 0.918227240 0.429165370 0.585937100 0.970587300 0.331748480 0.186042480 0.941926720 0.328921910 0.487272850 0.711736260 0.407738150 0.194696580 0.701841070 0.437209500 0.514530360 0.754273190 0.099930330 0.359976310 0.665087720 0.109290270 0.653365040 0.503729170 0.188385610 0.338070050 0.392525220 0.150769680 0.663039830 0.549668410 0.491430750 0.105868170 0.583337230 0.581455360 0.438217320 0.821626080 0.698119510 0.251577470 0.825046230 0.718199500 0.587283320 0.650078860 0.738298310 0.107660150 0.643911890 0.833153290 0.411079860 0.885036570 0.947042590 0.281722130 0.880627580 0.978436080 0.594776350 0.980575050 0.837050610 0.183015100 0.932122710 0.831030040 0.486156630 0.722243160 0.911967440 0.191782260 0.688278100 0.907571050 0.519265110 0.771688900 0.624455430 0.359925960 0.663280480 0.586922700 0.664206740 0.515654500 0.683876040 0.334365410 0.405811060 0.608729210 0.673361750 0.548423150 0.350635410 0.697440590 0.541373530 0.276476840 0.585101120 0.834268220 0.784059880 0.699798430 0.119819510 0.367882750 0.672706320 0.160926880 0.649455800 0.625076060 0.719022810 0.465717400 0.765090910 0.488281610 0.585652560 0.765438680 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 0.611803430 0.229412500 0.562280700 0.081265230 0.015826350 0.618808730 0.769822570 0.859723310 0.695978380 0.147288870 0.271047400 0.673920400 0.111570890 0.615554270 0.658562520 0.796651580 0.527563290 0.766875490 0.526077710 0.584570310 0.803409520 0.373494300 0.654277540 0.707337360 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 0.30322939 0.08973589 0.60951905 0.09600423 0.39792568 0.14981505 0.08900007 0.38237978 0.46270595 0.34704349 0.37126768 0.22876824 0.34233988 0.34905747 0.53662751 0.12443033 0.63160667 0.38211269 0.37518701 0.62467666 0.30680081 0.31721707 0.59522136 0.61388329 0.10909089 0.89644036 0.14672206 0.08386218 0.87641189 0.46370269 0.35519492 0.87217141 0.22863358 0.34132190 0.84151014 0.53868012 0.62037031 0.17361762 0.38686849 0.86504115 0.09933054 0.30833993 0.81007646 0.12397901 0.61757079 0.59224081 0.36942799 0.14867711 0.59559387 0.42510741 0.46112431 0.84247652 0.34797597 0.22962594 0.83365190 0.35382824 0.53604504 0.62774901 0.67924345 0.38528449 0.87143860 0.60504732 0.30521399 0.81229635 0.65913647 0.65391261 0.59954740 0.86995360 0.14773950 0.58561406 0.92529962 0.46336478 0.85257411 0.85072759 0.22657433 0.83552427 0.85582672 0.54551032 0.96312806 0.38850367 0.65074248 0.53915243 0.22599727 0.65231088 0.59495356 0.50382144 0.71890098 0.06704685 0.01763902 0.10349219 0.07696142 0.03115774 0.43862849 0.29693304 0.24317898 0.26855453 0.30316384 0.18847837 0.55275527 0.14987674 0.27109826 0.10774138 0.15164648 0.27899187 0.41512953 0.41363306 0.49199839 0.26803195 0.35369536 0.44027865 0.59450926 0.46064481 0.31134510 0.18423186 0.44390403 0.37735571 0.48080115 0.21817807 0.43792903 0.19454686 0.19363884 0.40679146 0.51399174 0.26280261 0.07267947 0.35644028 0.15042884 0.07322620 0.63747128 0.00947616 0.14712043 0.33627234 0.89688744 0.23102164 0.65847573 0.04625123 0.52275760 0.10985540 0.06636264 0.52951355 0.43141299 0.30378592 0.74457817 0.26837807 0.37416804 0.68907897 0.56124573 0.16126491 0.76503957 0.10679992 0.13950790 0.78071186 0.41227106 0.41721745 0.99466970 0.26844563 0.37428948 0.94541078 0.59150712 0.47206253 0.81182498 0.18573946 0.43530374 0.87266341 0.48378386 0.22898373 0.93740474 0.19231752 0.18209893 0.86621243 0.51986205 0.27254644 0.57979221 0.35856776 0.02419279 0.64473000 0.32713168 0.92143113 0.53974124 0.67898958 0.55343600 0.99023770 0.10466088 0.57101332 0.08268492 0.44164742 0.81290137 0.19734087 0.25663642 0.78142179 0.20116398 0.55629752 0.64596297 0.23925063 0.10842400 0.65428017 0.32711770 0.41035868 0.87454819 0.44731485 0.28370570 0.91822724 0.42916537 0.58593710 0.97058730 0.33174848 0.18604248 0.94192672 0.32892191 0.48727285 0.71173626 0.40773815 0.19469658 0.70184107 0.43720950 0.51453036 0.75427319 0.09993033 0.35997631 0.66508772 0.10929027 0.65336504 0.50372917 0.18838561 0.33807005 0.39252522 0.15076968 0.66303983 0.54966841 0.49143075 0.10586817 0.58333723 0.58145536 0.43821732 0.82162608 0.69811951 0.25157747 0.82504623 0.71819950 0.58728332 0.65007886 0.73829831 0.10766015 0.64391189 0.83315329 0.41107986 0.88503657 0.94704259 0.28172213 0.88062758 0.97843608 0.59477635 0.98057505 0.83705061 0.18301510 0.93212271 0.83103004 0.48615663 0.72224316 0.91196744 0.19178226 0.68827810 0.90757105 0.51926511 0.77168890 0.62445543 0.35992596 0.66328048 0.58692270 0.66420674 0.51565450 0.68387604 0.33436541 0.40581106 0.60872921 0.67336175 0.54842315 0.35063541 0.69744059 0.54137353 0.27647684 0.58510112 0.83426822 0.78405988 0.69979843 0.11981951 0.36788275 0.67270632 0.16092688 0.64945580 0.62507606 0.71902281 0.46571740 0.76509091 0.48828161 0.58565256 0.76543868 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 0.61180343 0.22941250 0.56228070 0.08126523 0.01582635 0.61880873 0.76982257 0.85972331 0.69597838 0.14728887 0.27104740 0.67392040 0.11157089 0.61555427 0.65856252 0.79665158 0.52756329 0.76687549 0.52607771 0.58457031 0.80340952 0.37349430 0.65427754 0.70733736 position of ions in cartesian coordinates (Angst): 1.20464175 1.27146041 9.04670546 3.59852057 1.21200593 7.19909882 2.95476421 0.87441523 14.27961726 0.93549594 3.87751516 3.50981905 0.86724516 3.72603094 10.84012693 3.38170282 3.61775108 5.35950912 3.33586934 3.40132769 12.57193758 1.21248895 6.15457751 8.95201383 3.65594229 6.08704927 7.18763120 3.09106464 5.80002740 14.38186128 1.06301654 8.73520173 3.43735747 0.81717992 8.54003791 10.86347824 3.46113296 8.49871731 5.35635435 3.32594982 8.19994409 12.62002547 6.04508682 1.69178565 9.06343119 8.42923778 0.96790857 7.22368921 7.89364425 1.20809115 14.46825085 5.77098397 3.59982455 3.48315976 5.80365726 4.14238264 10.80307277 8.20936080 3.39078920 5.37960304 8.12337088 3.44781560 12.55829166 6.11698723 6.61876553 9.02632174 8.49157658 5.89577470 7.15045569 7.91527557 6.42283669 15.31965538 5.84218172 8.47710626 3.46119373 5.70641080 9.01641559 10.85556179 8.30775495 8.28976187 5.30811090 8.14161585 8.33944942 12.78004121 9.38502802 3.78570408 15.24538658 5.25367381 2.20218972 15.28213056 5.79741787 4.90939733 16.84218211 0.65332596 0.17188026 2.42458191 0.74993670 0.30361099 10.27604790 2.89341056 2.36961380 6.29160959 2.95412547 1.83659355 12.94977358 1.46044692 2.64166820 2.52413057 1.47769183 2.71858606 9.72552179 4.03057290 4.79418975 6.27936675 3.44652077 4.29021605 13.92797270 4.48867043 3.03384628 4.31612506 4.32554292 3.67707479 11.26405549 2.12599693 4.26732061 4.55778158 1.88687882 3.96390616 12.04163401 2.56083273 0.70821201 8.35056882 1.46582675 0.71353953 14.93447316 0.09233874 1.43358855 7.87808077 8.73955822 2.25114879 15.42655869 0.45068679 5.09391734 2.57365716 0.64665880 5.15974948 10.10700548 2.96018722 7.25540795 6.28747554 3.64601312 6.71460599 13.14868536 1.57141689 7.45479038 2.50207435 1.35940962 7.60750619 9.65855447 4.06550034 9.69237985 6.28905832 3.64719647 9.21238517 13.85763953 4.59992835 7.91068239 4.35144463 4.24173894 8.50351152 11.33393346 2.23129074 9.13437176 4.50555332 1.77443025 8.44065111 12.17916175 2.65577973 5.64968083 8.40041074 0.23574229 6.28245543 7.66393632 8.97871979 5.25941136 15.90715060 5.39285748 9.64919302 2.45196161 5.56413651 0.80570832 10.34677443 7.92117108 1.92295259 6.01239592 7.61442398 1.96020619 13.03276028 6.29446989 2.33133470 2.54012278 6.37551535 3.18753955 9.61375184 8.52187742 4.35877904 6.64656635 8.94750006 4.18192470 13.72714688 9.45771324 3.23266335 4.35854369 9.17843538 3.20512035 11.41567240 6.93538587 3.97313101 4.56128917 6.83896398 4.26030928 12.05425262 7.34987933 0.97375311 8.43340980 6.48082757 1.06495936 15.30682708 4.90849823 1.83568967 7.92019695 3.82489135 1.46914801 15.53348496 5.35614488 4.78865849 2.48024561 5.68422464 5.66588709 10.26641514 8.00618744 6.80269990 5.89387646 8.03951448 6.99836575 13.75868569 6.33457644 7.19421499 2.52222754 6.27448351 8.11851227 9.63064741 8.62407955 9.22828605 6.60009591 8.58111694 9.53419426 13.93423000 9.55503707 8.15648900 4.28761920 9.08290197 8.09782264 11.38952196 7.03776847 8.88650256 4.49301342 6.70680206 8.84366273 12.16517683 7.51958358 6.08489354 8.43223021 6.46321725 5.71916260 15.56082296 5.02470246 6.66390697 7.83340583 3.95435283 5.93165222 15.77530360 5.34401067 3.41670364 16.33941496 5.27531692 2.69407880 13.70756181 8.12937650 7.64013037 16.39465368 1.16755965 3.58476724 15.75994840 1.56812302 6.32850514 14.64408191 7.00638835 4.53809938 17.92430501 4.75797226 5.70678595 17.93245245 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 5.96160840 2.23546881 13.17293231 0.79187441 0.15421702 14.49725291 7.50139747 8.37741904 16.30515877 1.43522988 2.64117260 15.78839148 1.08718245 5.99815778 15.42859198 7.76282792 5.14074552 17.96611358 5.12626955 5.69624016 18.82202114 3.63944798 6.37548972 16.57127332 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 426138. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12072. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1345 Maximum index for augmentation-charges 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) : 0.4238299E+04 (-0.2386422E+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 = 46037.34638740 -Hartree energ DENC = -76142.45343821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.12385975 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.02308634 eigenvalues EBANDS = -1929.75449711 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4238.29914189 eV energy without entropy = 4238.32222824 energy(sigma->0) = 4238.30683734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3354 total energy-change (2. order) :-0.4665401E+04 (-0.4567523E+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 = 46037.34638740 -Hartree energ DENC = -76142.45343821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.12385975 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01376228 eigenvalues EBANDS = -6595.19246341 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.10197578 eV energy without entropy = -427.11573806 energy(sigma->0) = -427.10656321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5155930E+03 (-0.5133608E+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 = 46037.34638740 -Hartree energ DENC = -76142.45343821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.12385975 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.13964098 eigenvalues EBANDS = -7110.91129635 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.69493003 eV energy without entropy = -942.83457100 energy(sigma->0) = -942.74147702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1233094E+02 (-0.1228409E+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 = 46037.34638740 -Hartree energ DENC = -76142.45343821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.12385975 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.14866641 eigenvalues EBANDS = -7123.25126138 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.02586962 eV energy without entropy = -955.17453603 energy(sigma->0) = -955.07542509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4052441E+00 (-0.4046870E+00) number of electron 560.0000338 magnetization augmentation part 51.9003962 magnetization Broyden mixing: rms(total) = 0.81248E+01 rms(broyden)= 0.81192E+01 rms(prec ) = 0.84373E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46037.34638740 -Hartree energ DENC = -76142.45343821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.12385975 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.14681597 eigenvalues EBANDS = -7123.65465499 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.43111368 eV energy without entropy = -955.57792965 energy(sigma->0) = -955.48005233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.1079917E+03 (-0.4708897E+02) number of electron 560.0000292 magnetization augmentation part 42.2655500 magnetization Broyden mixing: rms(total) = 0.37628E+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= 1.1326 1.1326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46037.34638740 -Hartree energ DENC = -77468.37498211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.96988374 PAW double counting = 45883.96829823 -45487.34652049 entropy T*S EENTRO = 0.09008012 eigenvalues EBANDS = -5749.80976168 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.43944379 eV energy without entropy = -847.52952391 energy(sigma->0) = -847.46947050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.6494217E+00 (-0.1485355E+01) number of electron 560.0000287 magnetization augmentation part 41.5759177 magnetization Broyden mixing: rms(total) = 0.14797E+01 rms(broyden)= 0.14794E+01 rms(prec ) = 0.15085E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2877 1.2334 1.3420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46037.34638740 -Hartree energ DENC = -77685.61164638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.13296747 PAW double counting = 65449.91903873 -65052.99252344 entropy T*S EENTRO = 0.10218069 eigenvalues EBANDS = -5543.40359759 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.79002214 eV energy without entropy = -846.89220282 energy(sigma->0) = -846.82408237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.3105251E+00 (-0.1285575E+00) number of electron 560.0000291 magnetization augmentation part 41.7608884 magnetization Broyden mixing: rms(total) = 0.59418E+00 rms(broyden)= 0.59408E+00 rms(prec ) = 0.61339E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5152 1.0819 1.0819 2.3820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46037.34638740 -Hartree energ DENC = -77792.74237802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.24023126 PAW double counting = 75971.91294871 -75574.99200779 entropy T*S EENTRO = 0.07041953 eigenvalues EBANDS = -5440.03226913 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47949705 eV energy without entropy = -846.54991658 energy(sigma->0) = -846.50297023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3300 total energy-change (2. order) : 0.8625185E-01 (-0.5237704E-01) number of electron 560.0000291 magnetization augmentation part 41.7471364 magnetization Broyden mixing: rms(total) = 0.17191E+00 rms(broyden)= 0.17150E+00 rms(prec ) = 0.19288E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3597 2.5332 1.1260 1.1260 0.6537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46037.34638740 -Hartree energ DENC = -77910.85328369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.31285301 PAW double counting = 82965.64141587 -82569.19999570 entropy T*S EENTRO = 0.08357143 eigenvalues EBANDS = -5326.44136451 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.39324520 eV energy without entropy = -846.47681663 energy(sigma->0) = -846.42110234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3489 total energy-change (2. order) :-0.6327195E-02 (-0.1421628E-01) number of electron 560.0000288 magnetization augmentation part 41.7049193 magnetization Broyden mixing: rms(total) = 0.12471E+00 rms(broyden)= 0.12414E+00 rms(prec ) = 0.13669E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2191 2.5358 1.1710 1.1710 0.7640 0.4537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46037.34638740 -Hartree energ DENC = -77944.71260376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.35064449 PAW double counting = 83471.73106701 -83075.37889898 entropy T*S EENTRO = 0.08346299 eigenvalues EBANDS = -5293.53680254 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.39957239 eV energy without entropy = -846.48303539 energy(sigma->0) = -846.42739339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.2531615E-01 (-0.4278249E-02) number of electron 560.0000288 magnetization augmentation part 41.6853446 magnetization Broyden mixing: rms(total) = 0.10973E+00 rms(broyden)= 0.10962E+00 rms(prec ) = 0.12453E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1915 2.5541 1.4237 1.0646 0.8684 0.6190 0.6190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46037.34638740 -Hartree energ DENC = -77955.00437586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57362552 PAW double counting = 83197.56667699 -82801.19598467 entropy T*S EENTRO = 0.10626293 eigenvalues EBANDS = -5283.48401954 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.37425624 eV energy without entropy = -846.48051917 energy(sigma->0) = -846.40967722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1344886E-01 (-0.1196262E-01) number of electron 560.0000288 magnetization augmentation part 41.6807228 magnetization Broyden mixing: rms(total) = 0.10507E+00 rms(broyden)= 0.10438E+00 rms(prec ) = 0.12229E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1417 2.5916 1.5716 1.0412 0.9406 0.9406 0.4529 0.4529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46037.34638740 -Hartree energ DENC = -77967.21211280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.71492256 PAW double counting = 82922.46366759 -82526.04557686 entropy T*S EENTRO = 0.10609589 eigenvalues EBANDS = -5271.45136215 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.36080738 eV energy without entropy = -846.46690327 energy(sigma->0) = -846.39617268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3318 total energy-change (2. order) : 0.1031778E-01 (-0.6970989E-02) number of electron 560.0000290 magnetization augmentation part 41.6859031 magnetization Broyden mixing: rms(total) = 0.49214E-01 rms(broyden)= 0.48628E-01 rms(prec ) = 0.61691E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1320 2.5879 2.1952 1.0154 1.0154 0.7608 0.5384 0.5384 0.4041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46037.34638740 -Hartree energ DENC = -77975.88595984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78162550 PAW double counting = 82769.80717313 -82373.33988887 entropy T*S EENTRO = 0.11648774 eigenvalues EBANDS = -5262.89348565 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35048960 eV energy without entropy = -846.46697733 energy(sigma->0) = -846.38931884 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3489 total energy-change (2. order) : 0.2272226E-02 (-0.1842313E-02) number of electron 560.0000288 magnetization augmentation part 41.6844591 magnetization Broyden mixing: rms(total) = 0.48608E-01 rms(broyden)= 0.48367E-01 rms(prec ) = 0.58848E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1237 2.4884 2.4884 1.0332 1.0332 0.8631 0.8631 0.5265 0.5265 0.2909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46037.34638740 -Hartree energ DENC = -77989.17558270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86946633 PAW double counting = 82491.03735195 -82094.52607036 entropy T*S EENTRO = 0.12265848 eigenvalues EBANDS = -5249.73959947 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.34821737 eV energy without entropy = -846.47087585 energy(sigma->0) = -846.38910353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3417 total energy-change (2. order) : 0.2165110E-02 (-0.1489910E-02) number of electron 560.0000288 magnetization augmentation part 41.6816777 magnetization Broyden mixing: rms(total) = 0.38420E-01 rms(broyden)= 0.38095E-01 rms(prec ) = 0.46406E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0783 2.4970 2.4970 1.0343 1.0343 0.9857 0.9857 0.5197 0.5197 0.3550 0.3550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46037.34638740 -Hartree energ DENC = -77998.77113258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92044343 PAW double counting = 82391.48115066 -81994.95155053 entropy T*S EENTRO = 0.13089317 eigenvalues EBANDS = -5240.21941481 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.34605226 eV energy without entropy = -846.47694543 energy(sigma->0) = -846.38968332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3408 total energy-change (2. order) :-0.6780913E-03 (-0.1827990E-02) number of electron 560.0000288 magnetization augmentation part 41.6838836 magnetization Broyden mixing: rms(total) = 0.54102E-01 rms(broyden)= 0.53774E-01 rms(prec ) = 0.64279E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0848 2.7443 2.5254 1.1196 1.1196 0.9588 0.9588 0.8283 0.5201 0.5201 0.3412 0.2972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46037.34638740 -Hartree energ DENC = -78002.23428481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92341958 PAW double counting = 82380.32834936 -81983.78966660 entropy T*S EENTRO = 0.12905248 eigenvalues EBANDS = -5236.76715876 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.34673035 eV energy without entropy = -846.47578283 energy(sigma->0) = -846.38974785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.1247534E-02 (-0.4489604E-03) number of electron 560.0000289 magnetization augmentation part 41.6874053 magnetization Broyden mixing: rms(total) = 0.33615E-01 rms(broyden)= 0.33590E-01 rms(prec ) = 0.40285E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1166 2.8842 2.5715 1.6151 0.9843 0.9843 1.0408 1.0130 0.6054 0.5257 0.5257 0.3245 0.3245 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46037.34638740 -Hartree energ DENC = -78011.73653706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94794300 PAW double counting = 82348.72054030 -81952.16103620 entropy T*S EENTRO = 0.13438886 eigenvalues EBANDS = -5227.31434011 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.34548282 eV energy without entropy = -846.47987168 energy(sigma->0) = -846.39027910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3561 total energy-change (2. order) :-0.2158907E-02 (-0.9502664E-03) number of electron 560.0000288 magnetization augmentation part 41.6867800 magnetization Broyden mixing: rms(total) = 0.24700E-01 rms(broyden)= 0.24292E-01 rms(prec ) = 0.29663E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1471 3.1010 2.5046 2.0381 1.1060 1.1060 1.0473 1.0473 0.6502 0.6502 0.5046 0.5046 0.3261 0.3261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46037.34638740 -Hartree energ DENC = -78021.24806615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98086759 PAW double counting = 82359.29170234 -81962.72907792 entropy T*S EENTRO = 0.14057259 eigenvalues EBANDS = -5217.84719858 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.34764172 eV energy without entropy = -846.48821432 energy(sigma->0) = -846.39449926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.2510045E-02 (-0.1505159E-03) number of electron 560.0000288 magnetization augmentation part 41.6853931 magnetization Broyden mixing: rms(total) = 0.17512E-01 rms(broyden)= 0.17499E-01 rms(prec ) = 0.20723E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1716 3.3463 2.4207 2.4207 1.1907 1.1907 1.0430 1.0430 0.7057 0.7057 0.6561 0.5139 0.5139 0.3260 0.3260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46037.34638740 -Hartree energ DENC = -78027.06141904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00520825 PAW double counting = 82384.07278328 -81987.51147642 entropy T*S EENTRO = 0.14200914 eigenvalues EBANDS = -5212.06081538 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35015177 eV energy without entropy = -846.49216091 energy(sigma->0) = -846.39748815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2150108E-02 (-0.1387217E-03) number of electron 560.0000288 magnetization augmentation part 41.6845487 magnetization Broyden mixing: rms(total) = 0.63795E-02 rms(broyden)= 0.62823E-02 rms(prec ) = 0.79596E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2023 3.7985 2.6285 2.3300 1.2204 1.2204 1.0292 1.0292 0.8879 0.7586 0.7586 0.6983 0.5118 0.5118 0.3255 0.3255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46037.34638740 -Hartree energ DENC = -78031.56607514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01995329 PAW double counting = 82401.26815161 -82004.70644058 entropy T*S EENTRO = 0.14236445 eigenvalues EBANDS = -5207.57381388 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35230188 eV energy without entropy = -846.49466632 energy(sigma->0) = -846.39975669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) :-0.1855805E-02 (-0.8161674E-04) number of electron 560.0000288 magnetization augmentation part 41.6844492 magnetization Broyden mixing: rms(total) = 0.14998E-01 rms(broyden)= 0.14916E-01 rms(prec ) = 0.17662E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2556 4.4549 2.6105 2.3612 1.2989 1.2989 1.1669 1.0753 1.0753 0.9646 0.7363 0.7363 0.6313 0.5137 0.5137 0.3256 0.3256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46037.34638740 -Hartree energ DENC = -78034.46098668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02587630 PAW double counting = 82403.61792946 -82007.05624839 entropy T*S EENTRO = 0.14219650 eigenvalues EBANDS = -5204.68648326 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35415768 eV energy without entropy = -846.49635418 energy(sigma->0) = -846.40155652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.1370708E-02 (-0.3270241E-04) number of electron 560.0000288 magnetization augmentation part 41.6840943 magnetization Broyden mixing: rms(total) = 0.53713E-02 rms(broyden)= 0.53317E-02 rms(prec ) = 0.62345E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2642 4.7820 2.6568 2.0511 2.0511 1.1385 1.1385 1.0750 1.0750 0.9098 0.9098 0.6981 0.6981 0.5134 0.5134 0.6295 0.3256 0.3256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46037.34638740 -Hartree energ DENC = -78037.25013621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03399215 PAW double counting = 82406.67117378 -82010.11033523 entropy T*S EENTRO = 0.14253423 eigenvalues EBANDS = -5201.90631550 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35552839 eV energy without entropy = -846.49806262 energy(sigma->0) = -846.40303980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.6012850E-03 (-0.9272474E-05) number of electron 560.0000288 magnetization augmentation part 41.6838303 magnetization Broyden mixing: rms(total) = 0.52357E-02 rms(broyden)= 0.52296E-02 rms(prec ) = 0.62766E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3027 5.3611 2.7036 2.4540 1.5379 1.5379 1.1657 1.1657 1.0568 1.0568 0.8089 0.8089 0.8182 0.5138 0.5138 0.6471 0.6471 0.3256 0.3256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46037.34638740 -Hartree energ DENC = -78038.23971628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03633049 PAW double counting = 82406.50437724 -82009.94395576 entropy T*S EENTRO = 0.14262722 eigenvalues EBANDS = -5200.91935097 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35612968 eV energy without entropy = -846.49875689 energy(sigma->0) = -846.40367208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2796 total energy-change (2. order) :-0.5773980E-03 (-0.1159998E-04) number of electron 560.0000288 magnetization augmentation part 41.6839528 magnetization Broyden mixing: rms(total) = 0.13282E-02 rms(broyden)= 0.12503E-02 rms(prec ) = 0.16213E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3767 6.4226 2.8873 2.4684 2.0654 1.3318 1.3318 1.1240 1.1240 1.0482 1.0482 0.8142 0.8142 0.5138 0.5138 0.7125 0.6427 0.6427 0.3256 0.3256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46037.34638740 -Hartree energ DENC = -78039.19901600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03522902 PAW double counting = 82410.92686103 -82014.36663974 entropy T*S EENTRO = 0.14288654 eigenvalues EBANDS = -5199.95958631 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35670707 eV energy without entropy = -846.49959361 energy(sigma->0) = -846.40433592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2409 total energy-change (2. order) :-0.4515055E-03 (-0.3210981E-05) number of electron 560.0000288 magnetization augmentation part 41.6839874 magnetization Broyden mixing: rms(total) = 0.15997E-02 rms(broyden)= 0.15967E-02 rms(prec ) = 0.19577E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3977 6.9619 2.9583 2.5639 1.8180 1.8180 1.1266 1.1266 1.1226 1.1226 1.0382 1.0382 0.7824 0.7824 0.5138 0.5138 0.7690 0.6230 0.6230 0.3256 0.3256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46037.34638740 -Hartree energ DENC = -78039.90093159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03498974 PAW double counting = 82410.99475236 -82014.43503099 entropy T*S EENTRO = 0.14271012 eigenvalues EBANDS = -5199.25720661 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35715858 eV energy without entropy = -846.49986870 energy(sigma->0) = -846.40472862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) :-0.1145863E-03 (-0.1790448E-05) number of electron 560.0000288 magnetization augmentation part 41.6840167 magnetization Broyden mixing: rms(total) = 0.80868E-03 rms(broyden)= 0.79078E-03 rms(prec ) = 0.94960E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4274 7.2394 3.1810 2.5937 2.0705 2.0705 1.1457 1.1457 1.1926 1.1926 1.0824 1.0824 0.8060 0.8060 0.5137 0.5137 0.7298 0.7298 0.3256 0.3256 0.6141 0.6141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46037.34638740 -Hartree energ DENC = -78040.16461170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03578310 PAW double counting = 82410.85551685 -82014.29585314 entropy T*S EENTRO = 0.14273634 eigenvalues EBANDS = -5198.99440300 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35727316 eV energy without entropy = -846.50000950 energy(sigma->0) = -846.40485194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.8175887E-04 (-0.8304562E-06) number of electron 560.0000288 magnetization augmentation part 41.6840116 magnetization Broyden mixing: rms(total) = 0.11251E-02 rms(broyden)= 0.11231E-02 rms(prec ) = 0.13136E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4583 7.7810 3.4014 2.5609 2.2105 2.2105 1.2901 1.2901 1.0753 1.0753 1.0741 1.0741 0.9234 0.9234 0.7757 0.7757 0.5137 0.5137 0.3256 0.3256 0.6851 0.6386 0.6386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46037.34638740 -Hartree energ DENC = -78040.22643654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03568492 PAW double counting = 82410.77536806 -82014.21566103 entropy T*S EENTRO = 0.14270864 eigenvalues EBANDS = -5198.93257737 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35735492 eV energy without entropy = -846.50006357 energy(sigma->0) = -846.40492447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2676037E-04 (-0.3590508E-06) number of electron 560.0000288 magnetization augmentation part 41.6840137 magnetization Broyden mixing: rms(total) = 0.84267E-03 rms(broyden)= 0.84247E-03 rms(prec ) = 0.97145E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4565 7.7802 3.4543 2.5846 2.3755 2.3755 1.3460 1.3460 1.0933 1.0933 1.0775 1.0775 0.9918 0.9918 0.7929 0.7929 0.5137 0.5137 0.3256 0.3256 0.7096 0.7096 0.6143 0.6143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46037.34638740 -Hartree energ DENC = -78040.25659932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03566674 PAW double counting = 82410.49679629 -82013.93692444 entropy T*S EENTRO = 0.14266542 eigenvalues EBANDS = -5198.90254476 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35738168 eV energy without entropy = -846.50004710 energy(sigma->0) = -846.40493682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.9708718E-05 (-0.3589934E-06) number of electron 560.0000288 magnetization augmentation part 41.6840137 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46037.34638740 -Hartree energ DENC = -78040.23782460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03574347 PAW double counting = 82410.57685891 -82014.01691799 entropy T*S EENTRO = 0.14261686 eigenvalues EBANDS = -5198.92142644 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35739139 eV energy without entropy = -846.50000825 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 57476.97966 57422.79234-68862.61418 4.29203 306.21900 -147.76026 Hartree 67576.19368 67196.71256-56732.63530 30.61879 302.83922 -41.22192 E(xc) -2611.21837 -2609.49502 -2610.91293 0.78759 -0.14905 -0.34381 Local ************************117706.98905 -11.19423 -612.50867 146.95114 n-local -803.88211 -795.65261 -779.42963 -9.19287 -0.94388 -4.17639 augment 337.10743 331.43113 328.77422 -0.32292 0.34426 3.09935 Kinetic 10559.50752 10467.92100 10425.47242 -6.91915 4.44106 46.60541 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.6435856 -25.4339712 -40.7591552 8.0692203 0.2419475 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-.928E+02 -.781E+02 0.527E+02 0.703E-12 -.568E-13 0.196E-11 0.928E+02 0.781E+02 -.527E+02 -.906E-03 -.329E-03 0.377E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.20464 1.27146 9.04671 -0.038329 0.055562 0.015151 3.59852 1.21201 7.19910 -0.072322 -0.055156 0.020053 2.95476 0.87442 14.27962 -0.091628 -0.050079 -0.035297 0.93550 3.87752 3.50982 -0.018473 -0.010589 0.084359 0.86725 3.72603 10.84013 -0.210969 0.329004 -0.698905 3.38170 3.61775 5.35951 0.014334 0.014196 0.063532 3.33587 3.40133 12.57194 -0.119378 -0.052337 0.042106 1.21249 6.15458 8.95201 -0.054254 -0.157273 0.098979 3.65594 6.08705 7.18763 0.008909 0.019669 0.114107 3.09106 5.80003 14.38186 0.148311 -0.061823 0.260120 1.06302 8.73520 3.43736 0.015111 -0.009584 0.087514 0.81718 8.54004 10.86348 0.254466 -0.077477 -0.044706 3.46113 8.49872 5.35635 -0.002276 -0.048572 0.086198 3.32595 8.19994 12.62003 -0.098421 0.131622 0.085422 6.04509 1.69179 9.06343 0.066374 -0.092683 -0.242094 8.42924 0.96791 7.22369 0.080939 -0.006401 -0.015211 7.89364 1.20809 14.46825 0.016775 0.052061 0.028840 5.77098 3.59982 3.48316 0.014819 0.023311 0.069243 5.80366 4.14238 10.80307 -0.177680 0.886101 -0.301201 8.20936 3.39079 5.37960 0.035651 0.002147 0.098163 8.12337 3.44782 12.55829 0.012967 -0.062148 0.045837 6.11699 6.61877 9.02632 -0.043113 -0.064841 0.090200 8.49158 5.89577 7.15046 0.003936 0.030928 0.084453 7.91528 6.42284 15.31966 -0.079769 -0.149654 -0.073185 5.84218 8.47711 3.46119 0.002170 0.012854 0.077366 5.70641 9.01642 10.85556 0.328038 -0.662914 0.435620 8.30775 8.28976 5.30811 0.003961 -0.011661 0.117793 8.14162 8.33945 12.78004 -0.033393 -0.057494 -0.021771 9.38503 3.78570 15.24539 -0.024987 -0.061207 0.074934 5.25367 2.20219 15.28213 0.001231 0.023897 0.143318 5.79742 4.90940 16.84218 -0.484613 0.429932 0.242620 0.65333 0.17188 2.42458 -0.009717 -0.011931 -0.031308 0.74994 0.30361 10.27605 -0.112544 0.000879 -0.067520 2.89341 2.36961 6.29161 -0.001735 0.037949 -0.016325 2.95413 1.83659 12.94977 0.012765 -0.044133 -0.056569 1.46045 2.64167 2.52413 0.009096 0.008500 -0.041082 1.47769 2.71859 9.72552 -0.026834 -0.109865 -0.045189 4.03057 4.79419 6.27937 0.011459 -0.108298 -0.058253 3.44652 4.29022 13.92797 -0.028331 0.198115 0.163796 4.48867 3.03385 4.31613 0.054239 -0.022724 -0.046549 4.32554 3.67707 11.26406 -0.423444 -0.668716 1.154700 2.12600 4.26732 4.55778 -0.070794 0.019012 -0.049994 1.88688 3.96391 12.04163 0.035336 -0.040179 0.011190 2.56083 0.70821 8.35057 0.042292 -0.002509 -0.024721 1.46583 0.71354 14.93447 0.012622 -0.055054 -0.099338 0.09234 1.43359 7.87808 -0.024196 0.023680 -0.033483 8.73956 2.25115 15.42656 0.003790 0.073957 -0.043153 0.45069 5.09392 2.57366 0.006724 -0.002846 -0.017680 0.64666 5.15975 10.10701 -0.252089 0.133733 -0.361197 2.96019 7.25541 6.28748 -0.022732 0.083205 -0.066818 3.64601 6.71461 13.14869 -0.045291 -0.101238 -0.016367 1.57142 7.45479 2.50207 0.003131 -0.011753 -0.032260 1.35941 7.60751 9.65855 -0.029573 0.103805 0.063410 4.06550 9.69238 6.28906 0.019190 -0.060828 -0.038155 3.64720 9.21239 13.85764 -0.038490 -0.057752 -0.041607 4.59993 7.91068 4.35144 0.056118 0.007658 -0.041384 4.24174 8.50351 11.33393 0.371797 0.218313 -0.478650 2.23129 9.13437 4.50555 -0.066857 0.022000 -0.050900 1.77443 8.44065 12.17916 0.021468 0.050938 0.004983 2.65578 5.64968 8.40041 0.030814 0.021186 -0.054982 0.23574 6.28246 7.66394 0.005682 0.046784 -0.054902 8.97872 5.25941 15.90715 0.136342 0.049390 -0.039990 5.39286 9.64919 2.45196 0.025878 -0.019063 -0.025728 5.56414 0.80571 10.34677 0.074352 -0.045240 0.255178 7.92117 1.92295 6.01240 -0.025990 0.060972 -0.023529 7.61442 1.96021 13.03276 -0.004711 0.006576 0.028362 6.29447 2.33133 2.54012 -0.008631 -0.005493 -0.030821 6.37552 3.18754 9.61375 0.059523 -0.046421 0.210161 8.52188 4.35878 6.64657 -0.010871 -0.108815 -0.088167 8.94750 4.18192 13.72715 -0.014451 0.051958 0.010328 9.45771 3.23266 4.35854 0.092010 -0.017312 -0.077728 9.17844 3.20512 11.41567 1.133629 -0.326526 -1.797267 6.93539 3.97313 4.56129 -0.069603 0.019649 -0.050067 6.83896 4.26031 12.05425 -0.032469 0.031200 -0.010180 7.34988 0.97375 8.43341 -0.106788 0.030910 0.075721 6.48083 1.06496 15.30683 0.056031 -0.139811 -0.018546 4.90850 1.83569 7.92020 0.046610 0.018044 0.062877 3.82489 1.46915 15.53348 -0.061178 0.032050 -0.005218 5.35614 4.78866 2.48025 0.012657 0.009270 -0.044078 5.68422 5.66589 10.26642 -0.202603 0.023329 -0.309939 8.00619 6.80270 5.89388 -0.018607 0.076203 -0.067183 8.03951 6.99837 13.75869 0.031616 0.101547 -0.066795 6.33458 7.19421 2.52223 0.011576 0.003606 -0.028484 6.27448 8.11851 9.63065 -0.022435 0.119160 -0.055221 8.62408 9.22829 6.60010 0.002651 -0.070141 -0.057321 8.58112 9.53419 13.93423 -0.050361 0.067069 0.022078 9.55504 8.15649 4.28762 0.093467 -0.006419 -0.072252 9.08290 8.09782 11.38952 -1.023157 0.270118 2.102418 7.03777 8.88650 4.49301 -0.085910 0.050118 -0.074318 6.70680 8.84366 12.16518 0.121590 -0.021697 0.109340 7.51958 6.08489 8.43223 -0.013972 -0.012371 -0.017953 6.46322 5.71916 15.56082 0.015748 0.041268 -0.034035 5.02470 6.66391 7.83341 -0.029000 0.016977 -0.074554 3.95435 5.93165 15.77530 -0.055541 -0.242410 -0.688768 5.34401 3.41670 16.33941 0.055040 -0.097646 -0.018217 5.27532 2.69408 13.70756 -0.073407 0.067640 -0.076179 8.12938 7.64013 16.39465 0.087782 0.141915 0.089022 1.16756 3.58477 15.75995 0.043670 0.011527 0.002263 1.56812 6.32851 14.64408 -0.082674 -0.033498 0.028583 7.00639 4.53810 17.92431 0.213142 -0.178783 0.136162 4.75797 5.70679 17.93245 0.296089 -0.357686 -0.673969 0.96103 1.11568 2.52083 -0.000587 -0.003130 0.004646 1.90207 2.92574 1.70741 0.007045 -0.012132 0.017494 0.89076 5.98822 2.57460 -0.000442 -0.007645 0.009972 2.00258 7.70348 1.66802 0.001108 -0.010178 0.033200 5.72800 0.84158 2.53904 0.001543 -0.013083 -0.013154 6.67070 2.59686 1.68494 0.001248 -0.006068 0.022180 5.73064 5.71084 2.54542 0.005933 -0.006233 0.007136 6.72419 7.44694 1.66909 0.007671 -0.013524 0.029383 5.96161 2.23547 13.17293 0.023605 0.016478 0.002324 0.79187 0.15422 14.49725 0.023513 0.047762 0.048800 7.50140 8.37742 16.30516 0.056191 0.053076 0.076815 1.43523 2.64117 15.78839 -0.011684 0.070328 -0.000277 1.08718 5.99816 15.42859 0.062957 0.036039 -0.104205 7.76283 5.14075 17.96611 0.193697 0.056903 -0.034627 5.12627 5.69624 18.82202 0.239918 -0.094376 0.438349 3.63945 6.37549 16.57127 -0.231042 0.243340 0.292731 ----------------------------------------------------------------------------------- total drift: 0.008157 -0.001748 0.054279 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.3573913928 eV energy without entropy= -846.5000082535 energy(sigma->0) = -846.40493035 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.985 0.502 2.117 4 0.627 0.982 0.504 2.113 5 0.624 0.998 0.532 2.154 6 0.619 0.975 0.509 2.103 7 0.608 0.935 0.480 2.022 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.629 0.986 0.502 2.117 11 0.627 0.983 0.505 2.115 12 0.620 0.983 0.517 2.120 13 0.619 0.974 0.508 2.102 14 0.627 0.999 0.528 2.154 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.946 0.471 2.036 18 0.629 0.982 0.501 2.112 19 0.623 0.987 0.519 2.129 20 0.617 0.981 0.520 2.118 21 0.637 1.033 0.559 2.229 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.619 0.938 0.463 2.020 25 0.629 0.983 0.501 2.112 26 0.616 0.968 0.504 2.088 27 0.617 0.981 0.519 2.116 28 0.597 0.880 0.422 1.898 29 0.623 0.957 0.475 2.054 30 0.623 0.970 0.492 2.086 31 0.608 0.915 0.448 1.972 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.234 2.988 0.006 4.228 35 1.237 2.974 0.006 4.217 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 3.007 0.006 4.250 40 1.235 2.990 0.006 4.230 41 1.234 2.981 0.005 4.220 42 1.234 2.991 0.005 4.230 43 1.239 3.004 0.006 4.248 44 1.235 2.992 0.006 4.232 45 1.240 2.967 0.010 4.216 46 1.230 3.006 0.005 4.241 47 1.237 2.960 0.006 4.203 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 2.994 0.006 4.238 52 1.238 2.972 0.010 4.219 53 1.233 3.002 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.984 0.007 4.232 56 1.235 2.990 0.006 4.231 57 1.232 3.007 0.005 4.245 58 1.234 2.992 0.005 4.231 59 1.234 2.995 0.005 4.234 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.240 2.954 0.006 4.200 63 1.239 2.972 0.009 4.220 64 1.235 2.993 0.006 4.233 65 1.233 2.998 0.006 4.237 66 1.242 2.988 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 4.247 71 1.230 3.005 0.005 4.240 72 1.233 3.022 0.006 4.260 73 1.233 2.995 0.005 4.233 74 1.238 2.999 0.006 4.243 75 1.231 3.006 0.005 4.242 76 1.239 2.955 0.006 4.201 77 1.231 3.005 0.005 4.241 78 1.243 2.974 0.007 4.224 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 2.945 0.005 4.183 87 1.229 3.008 0.004 4.242 88 1.238 2.952 0.005 4.196 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 1.239 2.975 0.006 4.220 93 1.230 3.008 0.005 4.243 94 1.239 2.990 0.010 4.239 95 1.227 3.000 0.004 4.231 96 1.246 2.980 0.011 4.237 97 1.245 2.954 0.011 4.210 98 1.245 2.957 0.011 4.213 99 1.243 2.962 0.010 4.215 100 1.245 2.951 0.011 4.207 101 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 0.147 0.006 0.000 0.154 112 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.156 115 0.154 0.006 0.000 0.161 116 0.158 0.006 0.000 0.164 117 0.152 0.006 0.000 0.158 -------------------------------------------------- tot 108.12 239.30 16.09 363.51 total amount of memory used by VASP MPI-rank0 426138. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12072. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1066.051 User time (sec): 859.109 System time (sec): 206.942 Elapsed time (sec): 1066.679 Maximum memory used (kb): 946576. Average memory used (kb): N/A Minor page faults: 337437 Major page faults: 0 Voluntary context switches: 24896