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 2025.06.30 19:21:51 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.121 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.367 0.126 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.305 0.090 0.610- 55 1.62 45 1.63 35 1.64 78 1.64 4 0.093 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.086 0.384 0.463- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.344 0.373 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.340 0.351 0.537- 39 1.64 43 1.64 35 1.65 41 1.67 8 0.122 0.633 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.372 0.626 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.317 0.599 0.614- 39 1.62 94 1.63 99 1.64 51 1.64 11 0.106 0.898 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.081 0.878 0.464- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.352 0.874 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.338 0.842 0.539- 57 1.61 51 1.61 59 1.63 55 1.63 15 0.618 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.862 0.101 0.309- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.812 0.122 0.616- 66 1.65 76 1.65 47 1.65 86 1.66 18 0.589 0.371 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.593 0.427 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.840 0.350 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.830 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.625 0.681 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.869 0.607 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.816 0.658 0.653- 97 1.64 92 1.64 82 1.67 62 1.68 25 0.597 0.872 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.583 0.927 0.464- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.850 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.833 0.857 0.545- 90 1.64 82 1.66 88 1.68 86 1.71 29 0.964 0.389 0.650- 98 1.62 70 1.63 47 1.68 62 1.68 30 0.546 0.215 0.654- 95 1.61 78 1.63 96 1.65 76 1.68 31 0.640 0.473 0.723- 95 1.63 101 1.64 92 1.66 100 1.66 32 0.064 0.019 0.104- 102 1.00 11 1.61 33 0.074 0.033 0.439- 12 1.62 1 1.63 34 0.294 0.245 0.269- 2 1.63 6 1.63 35 0.309 0.189 0.553- 3 1.64 7 1.65 36 0.147 0.273 0.108- 103 0.97 4 1.67 37 0.149 0.281 0.415- 1 1.62 5 1.62 38 0.411 0.494 0.268- 9 1.62 6 1.63 39 0.352 0.442 0.596- 10 1.62 7 1.64 40 0.458 0.313 0.184- 6 1.63 18 1.63 41 0.441 0.379 0.481- 19 1.62 7 1.67 42 0.215 0.439 0.195- 6 1.63 4 1.63 43 0.190 0.406 0.515- 5 1.60 7 1.64 44 0.260 0.074 0.357- 1 1.63 2 1.63 45 0.151 0.077 0.637- 111 0.98 3 1.63 46 0.007 0.149 0.336- 16 1.62 1 1.62 47 0.896 0.232 0.657- 17 1.65 29 1.68 48 0.044 0.524 0.110- 104 1.00 4 1.61 49 0.064 0.531 0.432- 5 1.63 8 1.63 50 0.301 0.746 0.269- 9 1.63 13 1.63 51 0.373 0.688 0.559- 14 1.61 10 1.64 52 0.159 0.767 0.107- 105 0.97 11 1.67 53 0.137 0.782 0.412- 12 1.62 8 1.62 54 0.414 0.996 0.269- 2 1.63 13 1.63 55 0.371 0.942 0.592- 3 1.62 14 1.63 56 0.469 0.813 0.186- 13 1.63 25 1.63 57 0.433 0.874 0.484- 14 1.61 26 1.62 58 0.226 0.939 0.193- 13 1.62 11 1.63 59 0.180 0.869 0.520- 14 1.63 12 1.63 60 0.270 0.581 0.359- 8 1.63 9 1.63 61 0.021 0.646 0.327- 23 1.62 8 1.62 62 0.938 0.549 0.676- 24 1.68 29 1.68 63 0.551 0.992 0.105- 106 1.00 25 1.61 64 0.568 0.084 0.442- 26 1.62 15 1.63 65 0.810 0.199 0.257- 16 1.62 20 1.62 66 0.780 0.200 0.556- 21 1.64 17 1.65 67 0.643 0.241 0.109- 107 0.97 18 1.67 68 0.652 0.329 0.411- 15 1.63 19 1.63 69 0.872 0.449 0.284- 23 1.62 20 1.62 70 0.912 0.431 0.587- 21 1.61 29 1.63 71 0.968 0.333 0.186- 20 1.62 4 1.62 72 0.939 0.330 0.487- 21 1.57 5 1.63 73 0.709 0.409 0.195- 20 1.62 18 1.63 74 0.699 0.438 0.515- 21 1.60 19 1.63 75 0.752 0.101 0.360- 15 1.62 16 1.62 76 0.668 0.095 0.652- 17 1.65 30 1.68 77 0.501 0.190 0.338- 15 1.62 2 1.62 78 0.395 0.147 0.664- 30 1.63 3 1.64 79 0.547 0.493 0.106- 108 1.00 18 1.61 80 0.581 0.583 0.438- 19 1.62 22 1.62 81 0.819 0.700 0.252- 23 1.62 27 1.63 82 0.821 0.720 0.587- 28 1.66 24 1.67 83 0.647 0.740 0.108- 109 0.97 25 1.66 84 0.641 0.835 0.411- 26 1.62 22 1.62 85 0.882 0.949 0.282- 16 1.62 27 1.63 86 0.885 0.979 0.593- 17 1.66 28 1.71 87 0.978 0.839 0.183- 27 1.62 11 1.62 88 0.929 0.833 0.486- 12 1.63 28 1.68 89 0.719 0.914 0.192- 27 1.62 25 1.63 90 0.686 0.909 0.520- 28 1.64 26 1.66 91 0.769 0.626 0.360- 22 1.61 23 1.62 92 0.678 0.566 0.666- 24 1.64 31 1.66 93 0.513 0.685 0.335- 22 1.62 9 1.62 94 0.398 0.618 0.674- 117 0.97 10 1.63 95 0.568 0.330 0.703- 30 1.61 31 1.63 96 0.546 0.280 0.589- 110 0.98 30 1.65 97 0.832 0.783 0.700- 112 0.97 24 1.64 98 0.121 0.364 0.671- 113 0.98 29 1.62 99 0.159 0.652 0.620- 114 0.98 10 1.64 100 0.779 0.418 0.757- 115 0.97 31 1.66 101 0.546 0.562 0.768- 116 0.97 31 1.64 102 0.096 0.116 0.108- 32 1.00 103 0.192 0.302 0.073- 36 0.97 104 0.089 0.616 0.110- 48 1.00 105 0.203 0.792 0.071- 52 0.97 106 0.585 0.088 0.109- 63 1.00 107 0.682 0.268 0.072- 67 0.97 108 0.585 0.588 0.109- 79 1.00 109 0.687 0.766 0.071- 83 0.97 110 0.614 0.235 0.564- 96 0.98 111 0.081 0.020 0.618- 45 0.98 112 0.771 0.862 0.696- 97 0.97 113 0.145 0.267 0.672- 98 0.98 114 0.102 0.619 0.652- 99 0.98 115 0.849 0.487 0.764- 100 0.97 116 0.569 0.542 0.808- 101 0.97 117 0.378 0.695 0.699- 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) 0.120874590 0.132044600 0.386363720 0.366543740 0.125943150 0.307499460 0.304606390 0.089750560 0.609562140 0.093253800 0.399488070 0.150024210 0.086249640 0.383942170 0.462915110 0.344293060 0.372830070 0.228977400 0.339521500 0.351461960 0.537297940 0.121679900 0.633169060 0.382321850 0.372436580 0.626239050 0.307009970 0.317015580 0.598978020 0.613739590 0.106340460 0.898002750 0.146931220 0.081111750 0.877974280 0.463911850 0.352444490 0.873733800 0.228842740 0.338188470 0.841593560 0.538564960 0.617619880 0.175180010 0.387077650 0.862290720 0.100892930 0.308549090 0.812163630 0.122004910 0.616472290 0.589490380 0.370990380 0.148886270 0.592843440 0.426669800 0.461333470 0.839726090 0.349538360 0.229835100 0.830448150 0.353997500 0.536224570 0.624998580 0.680805840 0.385493650 0.868688170 0.606609710 0.305423150 0.816123570 0.657846770 0.653386540 0.596796970 0.871515990 0.147948660 0.582863630 0.926862010 0.463573940 0.849823680 0.852289980 0.226783490 0.833408480 0.856737440 0.545267840 0.964208000 0.389231470 0.650457500 0.545609610 0.215225630 0.654119790 0.640058310 0.473175630 0.722901040 0.064296420 0.019201410 0.103701350 0.074210990 0.032720130 0.438837650 0.294182610 0.244741370 0.268763690 0.309459180 0.188971660 0.553086730 0.147126310 0.272660650 0.107950540 0.148896050 0.280554260 0.415338690 0.410882630 0.493560780 0.268241110 0.352423240 0.442413060 0.595700170 0.457894380 0.312907490 0.184441020 0.441153600 0.378918100 0.481010310 0.215427640 0.439491420 0.194756020 0.189977570 0.405536280 0.514940850 0.260052180 0.074241860 0.356649440 0.150630400 0.077134210 0.636617530 0.006725730 0.148682820 0.336481500 0.895595560 0.231735760 0.657270160 0.043500800 0.524319990 0.110064560 0.063612210 0.531075940 0.431622150 0.301035490 0.746140560 0.268587230 0.373263200 0.687930930 0.559273310 0.158514480 0.766601960 0.107009080 0.136757470 0.782274250 0.412480220 0.414467020 0.996232090 0.268654790 0.370620800 0.942494410 0.592356900 0.469312100 0.813387370 0.185948620 0.432553310 0.874225800 0.483993020 0.226233300 0.938967130 0.192526680 0.179569820 0.869105430 0.519945770 0.269796010 0.581354600 0.358776920 0.021442360 0.646292390 0.327340840 0.938252470 0.548534780 0.676265810 0.550685570 0.991800090 0.104870040 0.568262890 0.084247310 0.441856580 0.810150940 0.198903260 0.256845580 0.780123440 0.200209780 0.555679440 0.643212540 0.240813020 0.108633160 0.651529740 0.328680090 0.410567840 0.871797760 0.448877240 0.283914860 0.912230380 0.431010260 0.586507100 0.967836870 0.333310870 0.186251640 0.939176290 0.330484300 0.487482010 0.708985830 0.409300540 0.194905740 0.698534240 0.437579610 0.514851410 0.751522760 0.101492720 0.360185470 0.668233430 0.094804780 0.651608250 0.500978740 0.189948000 0.338279210 0.395173490 0.146779200 0.663705300 0.546917980 0.492993140 0.106077330 0.580586800 0.583017750 0.438426480 0.818875650 0.699681900 0.251786630 0.820613610 0.719759870 0.587149740 0.647328430 0.739860700 0.107869310 0.641161460 0.834715680 0.411289020 0.882286140 0.948604980 0.281931290 0.885124370 0.978631050 0.593296940 0.977824620 0.838613000 0.183224260 0.929372280 0.832592430 0.486365790 0.719492730 0.913529830 0.191991420 0.686179580 0.909481080 0.519610730 0.768938470 0.626017820 0.360135120 0.677612650 0.566342940 0.665919390 0.512904070 0.685438430 0.334574570 0.398293960 0.618434610 0.674047290 0.568179610 0.329732010 0.702853870 0.545982320 0.280183380 0.589307590 0.832181480 0.783447960 0.699519010 0.120941190 0.364406600 0.671407310 0.158629690 0.652431820 0.620369160 0.778938120 0.418104380 0.756758280 0.546490890 0.561512460 0.768268880 0.095874690 0.116058060 0.107809830 0.192447730 0.301813540 0.073089240 0.088662890 0.616097220 0.110104790 0.202761680 0.792123690 0.071407890 0.585079420 0.087928840 0.108587140 0.681822880 0.268061850 0.072130110 0.585349730 0.587631140 0.108859150 0.687311590 0.765795910 0.071453420 0.613558230 0.235169750 0.564412370 0.081150200 0.019903710 0.618108690 0.770862410 0.861584090 0.695723640 0.144766820 0.266526350 0.671861520 0.102433230 0.618698360 0.652147030 0.848984240 0.486669550 0.764490620 0.568724240 0.541739140 0.807822780 0.378254540 0.695042000 0.699001160 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) 0.12087459 0.13204460 0.38636372 0.36654374 0.12594315 0.30749946 0.30460639 0.08975056 0.60956214 0.09325380 0.39948807 0.15002421 0.08624964 0.38394217 0.46291511 0.34429306 0.37283007 0.22897740 0.33952150 0.35146196 0.53729794 0.12167990 0.63316906 0.38232185 0.37243658 0.62623905 0.30700997 0.31701558 0.59897802 0.61373959 0.10634046 0.89800275 0.14693122 0.08111175 0.87797428 0.46391185 0.35244449 0.87373380 0.22884274 0.33818847 0.84159356 0.53856496 0.61761988 0.17518001 0.38707765 0.86229072 0.10089293 0.30854909 0.81216363 0.12200491 0.61647229 0.58949038 0.37099038 0.14888627 0.59284344 0.42666980 0.46133347 0.83972609 0.34953836 0.22983510 0.83044815 0.35399750 0.53622457 0.62499858 0.68080584 0.38549365 0.86868817 0.60660971 0.30542315 0.81612357 0.65784677 0.65338654 0.59679697 0.87151599 0.14794866 0.58286363 0.92686201 0.46357394 0.84982368 0.85228998 0.22678349 0.83340848 0.85673744 0.54526784 0.96420800 0.38923147 0.65045750 0.54560961 0.21522563 0.65411979 0.64005831 0.47317563 0.72290104 0.06429642 0.01920141 0.10370135 0.07421099 0.03272013 0.43883765 0.29418261 0.24474137 0.26876369 0.30945918 0.18897166 0.55308673 0.14712631 0.27266065 0.10795054 0.14889605 0.28055426 0.41533869 0.41088263 0.49356078 0.26824111 0.35242324 0.44241306 0.59570017 0.45789438 0.31290749 0.18444102 0.44115360 0.37891810 0.48101031 0.21542764 0.43949142 0.19475602 0.18997757 0.40553628 0.51494085 0.26005218 0.07424186 0.35664944 0.15063040 0.07713421 0.63661753 0.00672573 0.14868282 0.33648150 0.89559556 0.23173576 0.65727016 0.04350080 0.52431999 0.11006456 0.06361221 0.53107594 0.43162215 0.30103549 0.74614056 0.26858723 0.37326320 0.68793093 0.55927331 0.15851448 0.76660196 0.10700908 0.13675747 0.78227425 0.41248022 0.41446702 0.99623209 0.26865479 0.37062080 0.94249441 0.59235690 0.46931210 0.81338737 0.18594862 0.43255331 0.87422580 0.48399302 0.22623330 0.93896713 0.19252668 0.17956982 0.86910543 0.51994577 0.26979601 0.58135460 0.35877692 0.02144236 0.64629239 0.32734084 0.93825247 0.54853478 0.67626581 0.55068557 0.99180009 0.10487004 0.56826289 0.08424731 0.44185658 0.81015094 0.19890326 0.25684558 0.78012344 0.20020978 0.55567944 0.64321254 0.24081302 0.10863316 0.65152974 0.32868009 0.41056784 0.87179776 0.44887724 0.28391486 0.91223038 0.43101026 0.58650710 0.96783687 0.33331087 0.18625164 0.93917629 0.33048430 0.48748201 0.70898583 0.40930054 0.19490574 0.69853424 0.43757961 0.51485141 0.75152276 0.10149272 0.36018547 0.66823343 0.09480478 0.65160825 0.50097874 0.18994800 0.33827921 0.39517349 0.14677920 0.66370530 0.54691798 0.49299314 0.10607733 0.58058680 0.58301775 0.43842648 0.81887565 0.69968190 0.25178663 0.82061361 0.71975987 0.58714974 0.64732843 0.73986070 0.10786931 0.64116146 0.83471568 0.41128902 0.88228614 0.94860498 0.28193129 0.88512437 0.97863105 0.59329694 0.97782462 0.83861300 0.18322426 0.92937228 0.83259243 0.48636579 0.71949273 0.91352983 0.19199142 0.68617958 0.90948108 0.51961073 0.76893847 0.62601782 0.36013512 0.67761265 0.56634294 0.66591939 0.51290407 0.68543843 0.33457457 0.39829396 0.61843461 0.67404729 0.56817961 0.32973201 0.70285387 0.54598232 0.28018338 0.58930759 0.83218148 0.78344796 0.69951901 0.12094119 0.36440660 0.67140731 0.15862969 0.65243182 0.62036916 0.77893812 0.41810438 0.75675828 0.54649089 0.56151246 0.76826888 0.09587469 0.11605806 0.10780983 0.19244773 0.30181354 0.07308924 0.08866289 0.61609722 0.11010479 0.20276168 0.79212369 0.07140789 0.58507942 0.08792884 0.10858714 0.68182288 0.26806185 0.07213011 0.58534973 0.58763114 0.10885915 0.68731159 0.76579591 0.07145342 0.61355823 0.23516975 0.56441237 0.08115020 0.01990371 0.61810869 0.77086241 0.86158409 0.69572364 0.14476682 0.26652635 0.67186152 0.10243323 0.61869836 0.65214703 0.84898424 0.48666955 0.76449062 0.56872424 0.54173914 0.80782278 0.37825454 0.69504200 0.69900116 position of ions in cartesian coordinates (Angst): 1.17784068 1.28668484 9.05160560 3.57171950 1.22723036 7.20399895 2.96818214 0.87455818 14.28062676 0.90869487 3.89273959 3.51471918 0.84044409 3.74125537 10.84502706 3.35490175 3.63297551 5.36440925 3.30840614 3.42475781 12.58764420 1.18568788 6.16980193 8.95691396 3.62914122 6.10227370 7.19253133 3.08910126 5.83663350 14.37849472 1.03621547 8.75042616 3.44225760 0.79037885 8.55526234 10.86837837 3.43433189 8.51394174 5.36125448 3.29541667 8.20075696 12.61732754 6.01828575 1.70701008 9.06833132 8.40243671 0.98313300 7.22858934 7.91398230 1.18885488 14.44251554 5.74418290 3.61504898 3.48805989 5.77685619 4.15760707 10.80797291 8.18255973 3.40601363 5.38450318 8.09215252 3.44946492 12.56249763 6.09018616 6.63398996 9.03122187 8.46477551 5.91099913 7.15535582 7.95256923 6.41026944 15.30733078 5.81538065 8.49233069 3.46609386 5.67960973 9.03164002 10.86046192 8.28095388 8.30498630 5.31301103 8.12099892 8.34832377 12.77436047 9.39555130 3.79279600 15.23871016 5.31659463 2.09722741 15.32450912 6.23693299 4.61077475 16.93589424 0.62652489 0.18710468 2.42948204 0.72313563 0.31883542 10.28094804 2.86660949 2.38483823 6.29650972 3.01546928 1.84140033 12.95753892 1.43364585 2.65689263 2.52903071 1.45089076 2.73381049 9.73042192 4.00377183 4.80941418 6.28426689 3.43412483 4.31101443 13.95587296 4.46186936 3.04907071 4.32102520 4.29874185 3.69229922 11.26895562 2.09919586 4.28254503 4.56268171 1.85120223 3.95167528 12.06386945 2.53403166 0.72343644 8.35546895 1.46779082 0.75162043 14.91447178 0.06553767 1.44881298 7.88298091 8.72696973 2.25810740 15.39831498 0.42388572 5.10914176 2.57855729 0.61985773 5.17497390 10.11190561 2.93338615 7.27063238 6.29237568 3.63719607 6.70341912 13.10247614 1.54461582 7.47001481 2.50697448 1.33260855 7.62273062 9.66345460 4.03869927 9.70760428 6.29395845 3.61144767 9.18396713 13.87754790 4.57312728 7.92590682 4.35634477 4.21493787 8.51873595 11.33883359 2.20448967 9.14959618 4.51045345 1.74978579 8.46884142 12.18112312 2.62897866 5.66490526 8.40531087 0.20894122 6.29767986 7.66883645 9.14263231 5.34509843 15.84333899 5.36605641 9.66441745 2.45686174 5.53733544 0.82093275 10.35167456 7.89437001 1.93817701 6.01729606 7.60177244 1.95090816 13.01828010 6.26766882 2.34655913 2.54502291 6.34871428 3.20276397 9.61865197 8.49507635 4.37400347 6.65146649 8.88906474 4.19990190 13.74050066 9.43091217 3.24788778 4.36344382 9.15163431 3.22034477 11.42057254 6.90858480 3.98835544 4.56618931 6.80674117 4.26391575 12.06177408 7.32307826 0.98897754 8.43830993 6.51148038 0.92380811 15.26566957 4.88169716 1.85091410 7.92509708 3.85069694 1.43026349 15.54907538 5.32934381 4.80388291 2.48514574 5.65742357 5.68111152 10.27131528 7.97938637 6.81792433 5.89877660 7.99632161 7.01357050 13.75555622 6.30777537 7.20943942 2.52712768 6.24768244 8.13373669 9.63554755 8.59727848 9.24351048 6.60499604 8.62493510 9.53609411 13.89957086 9.52823600 8.17171343 4.29251933 9.05610090 8.11304707 11.39442209 7.01096740 8.90172699 4.49791355 6.68635340 8.86227468 12.17327391 7.49278251 6.10011796 8.43713035 6.60287450 5.51862684 15.60094637 4.99790139 6.67913140 7.83830596 3.88110380 6.02622474 15.79136421 5.53652394 3.21301422 16.46623555 5.32022644 2.73019651 13.80610964 8.10904264 7.63416763 16.38810752 1.17848966 3.55089452 15.72951561 1.54573846 6.35750443 14.53381016 7.59022230 4.07414287 17.72909082 5.32518211 5.47155709 17.99875747 0.93423366 1.13090688 2.52573420 1.87527226 2.94096771 1.71231133 0.86395957 6.00344846 2.57949979 1.97577469 7.71870671 1.67292120 5.70120109 0.85680675 2.54394477 6.64390033 2.61208045 1.68984114 5.70383508 5.72606587 2.55031733 6.69738407 7.46216040 1.67398786 5.97870773 2.29156930 13.22287239 0.79075352 0.19394812 14.48085259 7.51153000 8.39555108 16.29919081 1.41065422 2.59711804 15.74015669 0.99814217 6.02879480 15.27829193 8.27277411 4.74226383 17.91024161 5.54183099 5.27887954 18.92541359 3.68583328 6.77271166 16.37597550 -------------------------------------------------------------------------------------------------------- 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 426131. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12065. 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 1341 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 : 2901 total energy-change (2. order) : 0.4224233E+04 (-0.2387680E+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 = 46229.85765657 -Hartree energ DENC = -76335.54923277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.92127417 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00608079 eigenvalues EBANDS = -1943.06278968 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4224.23290549 eV energy without entropy = 4224.22682471 energy(sigma->0) = 4224.23087856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3357 total energy-change (2. order) :-0.4654281E+04 (-0.4556978E+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 = 46229.85765657 -Hartree energ DENC = -76335.54923277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.92127417 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02228714 eigenvalues EBANDS = -6597.36046716 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.04856564 eV energy without entropy = -430.07085278 energy(sigma->0) = -430.05599468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5128846E+03 (-0.5107279E+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 = 46229.85765657 -Hartree energ DENC = -76335.54923277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.92127417 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18721431 eigenvalues EBANDS = -7110.41002185 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.93319316 eV energy without entropy = -943.12040747 energy(sigma->0) = -942.99559793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1226148E+02 (-0.1221565E+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 = 46229.85765657 -Hartree energ DENC = -76335.54923277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.92127417 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.19049060 eigenvalues EBANDS = -7122.67478123 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.19467625 eV energy without entropy = -955.38516685 energy(sigma->0) = -955.25817312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) :-0.4033997E+00 (-0.4028426E+00) number of electron 560.0000451 magnetization augmentation part 51.8702215 magnetization Broyden mixing: rms(total) = 0.81239E+01 rms(broyden)= 0.81182E+01 rms(prec ) = 0.84363E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46229.85765657 -Hartree energ DENC = -76335.54923277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.92127417 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.19046104 eigenvalues EBANDS = -7123.07815133 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.59807591 eV energy without entropy = -955.78853695 energy(sigma->0) = -955.66156292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1079419E+03 (-0.4712435E+02) number of electron 560.0000373 magnetization augmentation part 42.2298000 magnetization Broyden mixing: rms(total) = 0.37626E+01 rms(broyden)= 0.37603E+01 rms(prec ) = 0.37961E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1340 1.1340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46229.85765657 -Hartree energ DENC = -77658.40220781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.76005652 PAW double counting = 45905.41677258 -45508.76966502 entropy T*S EENTRO = 0.07188847 eigenvalues EBANDS = -5752.30786926 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.65619697 eV energy without entropy = -847.72808543 energy(sigma->0) = -847.68015979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3507 total energy-change (2. order) : 0.5536935E+00 (-0.1463049E+01) number of electron 560.0000370 magnetization augmentation part 41.5518472 magnetization Broyden mixing: rms(total) = 0.14750E+01 rms(broyden)= 0.14748E+01 rms(prec ) = 0.15038E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2837 1.2837 1.2837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46229.85765657 -Hartree energ DENC = -77877.47644008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.89199137 PAW double counting = 65534.23717068 -65137.26066882 entropy T*S EENTRO = 0.09749112 eigenvalues EBANDS = -5544.16687526 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.10250344 eV energy without entropy = -847.19999456 energy(sigma->0) = -847.13500048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3527047E+00 (-0.1402847E+00) number of electron 560.0000373 magnetization augmentation part 41.7608867 magnetization Broyden mixing: rms(total) = 0.59617E+00 rms(broyden)= 0.59603E+00 rms(prec ) = 0.61664E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4951 1.0802 1.0802 2.3249 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46229.85765657 -Hartree energ DENC = -77987.69297433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.95498392 PAW double counting = 75873.69382004 -75476.75219341 entropy T*S EENTRO = 0.12446790 eigenvalues EBANDS = -5437.65273044 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.74979876 eV energy without entropy = -846.87426666 energy(sigma->0) = -846.79128806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4618555E-01 (-0.9198519E-01) number of electron 560.0000374 magnetization augmentation part 41.6982387 magnetization Broyden mixing: rms(total) = 0.13320E+00 rms(broyden)= 0.13291E+00 rms(prec ) = 0.14838E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3905 2.5298 1.1262 1.1262 0.7797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46229.85765657 -Hartree energ DENC = -78106.60131433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.08815587 PAW double counting = 82595.20658637 -82198.78399067 entropy T*S EENTRO = 0.03996696 eigenvalues EBANDS = -5323.22784498 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.70361321 eV energy without entropy = -846.74358017 energy(sigma->0) = -846.71693553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3318 total energy-change (2. order) : 0.3585742E-01 (-0.1329346E-01) number of electron 560.0000372 magnetization augmentation part 41.6652433 magnetization Broyden mixing: rms(total) = 0.15875E+00 rms(broyden)= 0.15827E+00 rms(prec ) = 0.18014E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1780 2.5354 1.1295 1.1295 0.5479 0.5479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46229.85765657 -Hartree energ DENC = -78141.34712540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.20901779 PAW double counting = 83328.33871663 -82931.96733685 entropy T*S EENTRO = 0.10368324 eigenvalues EBANDS = -5289.57953876 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.66775579 eV energy without entropy = -846.77143903 energy(sigma->0) = -846.70231687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.3603597E-01 (-0.2773108E-02) number of electron 560.0000373 magnetization augmentation part 41.6633484 magnetization Broyden mixing: rms(total) = 0.10069E+00 rms(broyden)= 0.99903E-01 rms(prec ) = 0.11512E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1036 2.5364 1.2010 1.1081 0.7475 0.7475 0.2812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46229.85765657 -Hartree energ DENC = -78145.69493717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.25211956 PAW double counting = 83257.23140663 -82860.84010653 entropy T*S EENTRO = 0.12920792 eigenvalues EBANDS = -5285.28423779 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.63171982 eV energy without entropy = -846.76092774 energy(sigma->0) = -846.67478913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3480 total energy-change (2. order) : 0.5324467E-02 (-0.7461428E-02) number of electron 560.0000372 magnetization augmentation part 41.6588236 magnetization Broyden mixing: rms(total) = 0.80804E-01 rms(broyden)= 0.80385E-01 rms(prec ) = 0.92608E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0740 2.5296 1.5792 0.9826 0.9826 0.5817 0.5817 0.2807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46229.85765657 -Hartree energ DENC = -78156.44843946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.34213656 PAW double counting = 83058.85083430 -82662.41753152 entropy T*S EENTRO = 0.14039662 eigenvalues EBANDS = -5274.66861942 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.62639536 eV energy without entropy = -846.76679198 energy(sigma->0) = -846.67319423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3444 total energy-change (2. order) : 0.6124935E-02 (-0.3476179E-02) number of electron 560.0000372 magnetization augmentation part 41.6573678 magnetization Broyden mixing: rms(total) = 0.64386E-01 rms(broyden)= 0.64034E-01 rms(prec ) = 0.79899E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0119 2.5401 1.6846 0.9942 0.9942 0.6190 0.6190 0.3958 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46229.85765657 -Hartree energ DENC = -78167.22721292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.46448713 PAW double counting = 82810.86339617 -82414.37857739 entropy T*S EENTRO = 0.14020447 eigenvalues EBANDS = -5264.05739545 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.62027042 eV energy without entropy = -846.76047489 energy(sigma->0) = -846.66700525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3507 total energy-change (2. order) : 0.4430413E-02 (-0.1611508E-02) number of electron 560.0000372 magnetization augmentation part 41.6576801 magnetization Broyden mixing: rms(total) = 0.36062E-01 rms(broyden)= 0.35527E-01 rms(prec ) = 0.49425E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0419 2.5594 2.0735 1.0335 1.0335 0.9460 0.5046 0.5046 0.4856 0.2362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46229.85765657 -Hartree energ DENC = -78175.49343571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.52606651 PAW double counting = 82721.95139475 -82325.44078137 entropy T*S EENTRO = 0.14245414 eigenvalues EBANDS = -5255.87636590 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.61584001 eV energy without entropy = -846.75829414 energy(sigma->0) = -846.66332472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) : 0.3515686E-02 (-0.1489223E-02) number of electron 560.0000372 magnetization augmentation part 41.6599819 magnetization Broyden mixing: rms(total) = 0.33991E-01 rms(broyden)= 0.33665E-01 rms(prec ) = 0.46136E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0767 2.6733 2.4963 1.1405 1.1405 1.0251 0.6710 0.6710 0.3619 0.3619 0.2258 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46229.85765657 -Hartree energ DENC = -78190.33856706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.61879597 PAW double counting = 82555.02936209 -82158.46549940 entropy T*S EENTRO = 0.14683294 eigenvalues EBANDS = -5241.17807643 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.61232432 eV energy without entropy = -846.75915726 energy(sigma->0) = -846.66126864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.3739269E-04 (-0.1145116E-02) number of electron 560.0000372 magnetization augmentation part 41.6607315 magnetization Broyden mixing: rms(total) = 0.44493E-01 rms(broyden)= 0.44382E-01 rms(prec ) = 0.53414E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0168 2.5768 2.5768 1.1326 1.1326 0.9306 0.7561 0.7561 0.3725 0.3725 0.3495 0.2287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46229.85765657 -Hartree energ DENC = -78205.04160136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.69624776 PAW double counting = 82435.79006999 -82039.18812257 entropy T*S EENTRO = 0.15004074 eigenvalues EBANDS = -5226.59374905 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.61228693 eV energy without entropy = -846.76232767 energy(sigma->0) = -846.66230051 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.1476913E-02 (-0.4243277E-03) number of electron 560.0000372 magnetization augmentation part 41.6603726 magnetization Broyden mixing: rms(total) = 0.25024E-01 rms(broyden)= 0.24970E-01 rms(prec ) = 0.31546E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0195 2.7231 2.5222 1.1566 1.1566 0.9148 0.9148 0.8831 0.4991 0.4991 0.3687 0.3687 0.2276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46229.85765657 -Hartree energ DENC = -78207.01938552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70597118 PAW double counting = 82444.88796528 -82048.28817532 entropy T*S EENTRO = 0.14889001 eigenvalues EBANDS = -5224.62090322 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.61081002 eV energy without entropy = -846.75970003 energy(sigma->0) = -846.66044002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2985 total energy-change (2. order) :-0.1539532E-02 (-0.2690381E-03) number of electron 560.0000372 magnetization augmentation part 41.6597225 magnetization Broyden mixing: rms(total) = 0.10128E-01 rms(broyden)= 0.99170E-02 rms(prec ) = 0.15245E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0641 2.8894 2.5585 1.6247 1.0798 1.0093 1.0093 0.8102 0.8102 0.5287 0.5287 0.3784 0.3784 0.2276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46229.85765657 -Hartree energ DENC = -78215.13375460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74322630 PAW double counting = 82473.71627480 -82077.11184210 entropy T*S EENTRO = 0.14865757 eigenvalues EBANDS = -5216.54973909 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.61234955 eV energy without entropy = -846.76100712 energy(sigma->0) = -846.66190207 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.3931957E-02 (-0.2024424E-03) number of electron 560.0000372 magnetization augmentation part 41.6590082 magnetization Broyden mixing: rms(total) = 0.17833E-01 rms(broyden)= 0.17682E-01 rms(prec ) = 0.21488E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1765 3.9643 2.5785 2.0268 1.0499 1.0606 1.0606 0.9689 0.9689 0.6402 0.5849 0.5849 0.3778 0.3778 0.2277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46229.85765657 -Hartree energ DENC = -78225.03997764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77869497 PAW double counting = 82505.84241541 -82109.23572812 entropy T*S EENTRO = 0.14963336 eigenvalues EBANDS = -5206.68614705 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.61628151 eV energy without entropy = -846.76591486 energy(sigma->0) = -846.66615929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.4071185E-02 (-0.2300105E-03) number of electron 560.0000372 magnetization augmentation part 41.6587420 magnetization Broyden mixing: rms(total) = 0.64627E-02 rms(broyden)= 0.62981E-02 rms(prec ) = 0.81737E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2024 4.4522 2.6172 2.1718 1.2434 1.0976 1.0976 0.9220 0.9220 0.7040 0.7040 0.5613 0.5613 0.3773 0.3773 0.2277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46229.85765657 -Hartree energ DENC = -78234.70975422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80457282 PAW double counting = 82513.41984917 -82116.81125946 entropy T*S EENTRO = 0.15139315 eigenvalues EBANDS = -5197.04998171 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.62035269 eV energy without entropy = -846.77174584 energy(sigma->0) = -846.67081708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1591443E-02 (-0.8009350E-04) number of electron 560.0000372 magnetization augmentation part 41.6582994 magnetization Broyden mixing: rms(total) = 0.45750E-02 rms(broyden)= 0.45684E-02 rms(prec ) = 0.54672E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2015 4.7492 2.6125 2.3432 0.9043 0.9043 1.0939 1.0939 0.9448 0.9448 0.9662 0.5655 0.5655 0.5541 0.3773 0.3773 0.2277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46229.85765657 -Hartree energ DENC = -78236.69799900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80564747 PAW double counting = 82524.03026188 -82127.42593229 entropy T*S EENTRO = 0.15098597 eigenvalues EBANDS = -5195.05973574 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.62194414 eV energy without entropy = -846.77293011 energy(sigma->0) = -846.67227279 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.9823067E-03 (-0.1455477E-04) number of electron 560.0000372 magnetization augmentation part 41.6581861 magnetization Broyden mixing: rms(total) = 0.26389E-02 rms(broyden)= 0.26299E-02 rms(prec ) = 0.33268E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2503 5.1929 2.7177 2.3841 1.4460 1.0906 1.0906 1.0523 1.0523 0.9092 0.9092 0.6291 0.6291 0.5846 0.5846 0.3773 0.3773 0.2277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46229.85765657 -Hartree energ DENC = -78238.02359415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80550561 PAW double counting = 82533.13983132 -82136.53726045 entropy T*S EENTRO = 0.15098902 eigenvalues EBANDS = -5193.73322536 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.62292644 eV energy without entropy = -846.77391546 energy(sigma->0) = -846.67325612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2742 total energy-change (2. order) :-0.1030202E-02 (-0.8265714E-05) number of electron 560.0000372 magnetization augmentation part 41.6581665 magnetization Broyden mixing: rms(total) = 0.32563E-02 rms(broyden)= 0.32426E-02 rms(prec ) = 0.38768E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3371 6.3450 2.7682 2.5308 1.9812 0.9203 0.9203 1.0400 1.0537 1.0537 0.9912 0.9912 0.7730 0.5696 0.5696 0.5778 0.3773 0.3773 0.2277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46229.85765657 -Hartree energ DENC = -78239.12109421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80292344 PAW double counting = 82533.90475491 -82137.30345267 entropy T*S EENTRO = 0.15073977 eigenvalues EBANDS = -5192.63265546 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.62395664 eV energy without entropy = -846.77469641 energy(sigma->0) = -846.67420323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2508 total energy-change (2. order) :-0.6136027E-03 (-0.6075220E-05) number of electron 560.0000372 magnetization augmentation part 41.6581645 magnetization Broyden mixing: rms(total) = 0.10885E-02 rms(broyden)= 0.10457E-02 rms(prec ) = 0.13723E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3853 6.9238 3.0229 2.5577 2.1317 0.9193 0.9193 1.1512 1.1512 1.0238 1.0238 1.0110 1.0110 0.7698 0.5705 0.5705 0.5812 0.3773 0.3773 0.2277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46229.85765657 -Hartree energ DENC = -78240.07373743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80273147 PAW double counting = 82532.37614641 -82135.77489012 entropy T*S EENTRO = 0.15073582 eigenvalues EBANDS = -5191.68038396 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.62457025 eV energy without entropy = -846.77530606 energy(sigma->0) = -846.67481552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2157 total energy-change (2. order) :-0.2737279E-03 (-0.1983882E-05) number of electron 560.0000372 magnetization augmentation part 41.6581989 magnetization Broyden mixing: rms(total) = 0.53531E-03 rms(broyden)= 0.53410E-03 rms(prec ) = 0.68542E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4248 7.4218 3.2641 2.5493 2.2141 1.6679 0.9142 0.9142 1.0880 1.0880 1.0837 1.0837 0.8961 0.8961 0.7090 0.5705 0.5705 0.5815 0.3773 0.3773 0.2277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46229.85765657 -Hartree energ DENC = -78240.34013170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80197358 PAW double counting = 82531.38034722 -82134.77882086 entropy T*S EENTRO = 0.15066125 eigenvalues EBANDS = -5191.41370103 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.62484398 eV energy without entropy = -846.77550523 energy(sigma->0) = -846.67506439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1125898E-03 (-0.9735129E-06) number of electron 560.0000372 magnetization augmentation part 41.6581858 magnetization Broyden mixing: rms(total) = 0.10105E-02 rms(broyden)= 0.10076E-02 rms(prec ) = 0.11524E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4346 7.5832 3.4940 2.5294 2.3502 1.4611 1.4611 0.9163 0.9163 1.1089 1.1089 1.0198 1.0198 0.9678 0.7451 0.7451 0.5704 0.5704 0.5771 0.3773 0.3773 0.2277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46229.85765657 -Hartree energ DENC = -78240.43568882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80184673 PAW double counting = 82530.54956906 -82133.94782397 entropy T*S EENTRO = 0.15060620 eigenvalues EBANDS = -5191.31829333 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.62495656 eV energy without entropy = -846.77556276 energy(sigma->0) = -846.67515863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.3946977E-04 (-0.4315009E-06) number of electron 560.0000372 magnetization augmentation part 41.6581838 magnetization Broyden mixing: rms(total) = 0.41592E-03 rms(broyden)= 0.41262E-03 rms(prec ) = 0.46767E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4867 7.8265 3.8925 2.4928 2.4928 1.8684 1.8684 0.9188 0.9188 1.0315 1.0315 1.1161 1.1161 0.9907 0.8251 0.8251 0.7931 0.5703 0.5703 0.5774 0.3773 0.3773 0.2277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46229.85765657 -Hartree energ DENC = -78240.43786032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80185949 PAW double counting = 82530.27126273 -82133.66941793 entropy T*S EENTRO = 0.15051909 eigenvalues EBANDS = -5191.31618666 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.62499603 eV energy without entropy = -846.77551513 energy(sigma->0) = -846.67516907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.2330929E-04 (-0.3922605E-06) number of electron 560.0000372 magnetization augmentation part 41.6581819 magnetization Broyden mixing: rms(total) = 0.20003E-03 rms(broyden)= 0.19554E-03 rms(prec ) = 0.23742E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5060 8.0018 4.3824 2.5423 2.5423 2.4293 1.3404 1.3404 0.9219 0.9219 1.0157 1.0157 1.0762 1.0762 0.9653 0.2277 0.3773 0.3773 0.8143 0.8143 0.5703 0.5703 0.7365 0.5776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46229.85765657 -Hartree energ DENC = -78240.45147671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80210396 PAW double counting = 82530.27325159 -82133.67132349 entropy T*S EENTRO = 0.15045476 eigenvalues EBANDS = -5191.30285702 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.62501934 eV energy without entropy = -846.77547411 energy(sigma->0) = -846.67517093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.4275127E-05 (-0.1343621E-06) number of electron 560.0000372 magnetization augmentation part 41.6581819 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46229.85765657 -Hartree energ DENC = -78240.46795306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80225200 PAW double counting = 82530.39118368 -82133.78923872 entropy T*S EENTRO = 0.15044314 eigenvalues EBANDS = -5191.28653824 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.62502362 eV energy without entropy = -846.77546676 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 57575.88508 57838.14537-69184.36171 40.41709 281.07200 -263.15171 Hartree 67725.55242 67530.70884-57015.74374 42.13202 281.09769 -143.29786 E(xc) -2611.33207 -2609.01968 -2611.03743 0.94703 -0.07421 -0.56625 Local ************************118302.78197 -56.52182 -564.85093 367.81776 n-local -801.61842 -793.67844 -777.96908 -8.90058 -1.64356 -1.39692 augment 337.22279 330.13936 329.04810 -0.56721 0.36883 2.52182 Kinetic 10565.82367 10452.22801 10432.35557 -11.16288 4.99535 38.06146 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.3347998 -24.8281612 -41.3291314 6.3436533 0.9651801 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-.914E+02 -.866E+02 0.507E+02 0.135E-11 -.853E-13 0.199E-11 0.913E+02 0.866E+02 -.508E+02 0.101E-02 0.394E-02 0.890E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.17784 1.28668 9.05161 -0.035578 0.027869 0.028787 3.57172 1.22723 7.20400 -0.058990 -0.052708 0.031748 2.96818 0.87456 14.28063 0.003852 -0.004666 0.039707 0.90869 3.89274 3.51472 -0.028978 -0.008243 0.089746 0.84044 3.74126 10.84503 -0.231494 0.259939 -0.628032 3.35490 3.63298 5.36441 0.023722 0.003169 0.078791 3.30841 3.42476 12.58764 0.032615 0.002602 0.001244 1.18569 6.16980 8.95691 -0.039141 -0.131899 0.108635 3.62914 6.10227 7.19253 0.035705 0.017945 0.109700 3.08910 5.83663 14.37849 0.027383 -0.013138 -0.021175 1.03622 8.75043 3.44226 0.014687 -0.006050 0.108238 0.79038 8.55526 10.86838 0.207074 -0.048586 -0.062111 3.43433 8.51394 5.36125 -0.008526 -0.040098 0.118992 3.29542 8.20076 12.61733 0.009003 0.011669 0.011716 6.01829 1.70701 9.06833 0.053226 -0.091050 -0.196154 8.40244 0.98313 7.22859 0.059057 0.001380 0.022972 7.91398 1.18885 14.44252 -0.001961 0.018375 0.029102 5.74418 3.61505 3.48806 0.007407 0.011277 0.095295 5.77686 4.15761 10.80797 -0.171016 0.862141 -0.310789 8.18256 3.40601 5.38450 0.021152 0.000014 0.097838 8.09215 3.44946 12.56250 -0.011163 -0.001272 0.022267 6.09019 6.63399 9.03122 -0.058441 -0.053243 0.125375 8.46478 5.91100 7.15536 -0.012485 0.033753 0.089072 7.95257 6.41027 15.30733 -0.028262 -0.013982 0.020733 5.81538 8.49233 3.46609 0.001262 0.017974 0.092288 5.67961 9.03164 10.86046 0.360467 -0.638847 0.555129 8.28095 8.30499 5.31301 0.005758 -0.012626 0.130667 8.12100 8.34832 12.77436 -0.006121 0.007821 0.009752 9.39555 3.79280 15.23871 -0.029861 0.001708 0.030685 5.31659 2.09723 15.32451 0.022470 0.031099 0.062628 6.23693 4.61077 16.93589 0.055435 0.007606 0.107301 0.62652 0.18710 2.42948 -0.012584 -0.007405 -0.032889 0.72314 0.31884 10.28095 -0.123745 0.014160 -0.097016 2.86661 2.38484 6.29651 -0.008117 0.047569 -0.026801 3.01547 1.84140 12.95754 -0.004846 0.019126 -0.014766 1.43365 2.65689 2.52903 0.006132 0.006171 -0.043540 1.45089 2.73381 9.73042 -0.018856 -0.073489 -0.037743 4.00377 4.80941 6.28427 0.005251 -0.111056 -0.061898 3.43412 4.31101 13.95587 -0.008776 0.016562 0.002437 4.46187 3.04907 4.32103 0.060030 -0.022890 -0.055901 4.29874 3.69230 11.26896 -0.547541 -0.660156 1.421811 2.09920 4.28255 4.56268 -0.073468 0.019411 -0.061575 1.85120 3.95168 12.06387 0.008208 0.003538 0.008412 2.53403 0.72344 8.35547 0.046148 -0.000830 -0.030679 1.46779 0.75162 14.91447 0.021325 -0.003027 -0.009400 0.06554 1.44881 7.88298 -0.021126 0.027677 -0.047449 8.72697 2.25811 15.39831 0.000223 -0.004760 -0.021229 0.42389 5.10914 2.57856 0.001389 -0.000813 -0.021030 0.61986 5.17497 10.11191 -0.192484 0.086705 -0.287739 2.93339 7.27063 6.29238 -0.023002 0.084950 -0.071470 3.63720 6.70342 13.10248 -0.003493 0.000609 0.009416 1.54462 7.47001 2.50697 0.000763 -0.012327 -0.033319 1.33261 7.62273 9.66345 -0.027321 0.076030 0.050322 4.03870 9.70760 6.29396 0.016982 -0.065803 -0.049027 3.61145 9.18397 13.87755 -0.002974 0.005529 -0.006228 4.57313 7.92591 4.35634 0.069238 0.006737 -0.047780 4.21494 8.51874 11.33883 0.437992 0.317746 -0.559233 2.20449 9.14960 4.51045 -0.075542 0.021405 -0.060660 1.74979 8.46884 12.18112 -0.018212 0.003119 -0.005960 2.62898 5.66491 8.40531 0.021928 0.018792 -0.054569 0.20894 6.29768 7.66884 0.003273 0.043175 -0.056263 9.14263 5.34510 15.84334 0.019310 0.024907 -0.014529 5.36606 9.66442 2.45686 0.035434 -0.019810 -0.029819 5.53734 0.82093 10.35167 0.079316 -0.047038 0.229448 7.89437 1.93818 6.01730 -0.023056 0.067746 -0.037798 7.60177 1.95091 13.01828 0.003157 -0.005980 -0.002456 6.26767 2.34656 2.54502 -0.002999 -0.010146 -0.038016 6.34871 3.20276 9.61865 0.053724 -0.047243 0.186722 8.49508 4.37400 6.65147 -0.002856 -0.110352 -0.088864 8.88906 4.19990 13.74050 -0.005855 -0.007640 -0.021435 9.43091 3.24789 4.36344 0.100248 -0.017469 -0.079542 9.15163 3.22034 11.42057 1.146851 -0.264015 -1.772633 6.90858 3.98836 4.56619 -0.074257 0.021953 -0.056484 6.80674 4.26392 12.06177 -0.001115 0.003023 -0.004604 7.32308 0.98898 8.43831 -0.095299 0.032007 0.056477 6.51148 0.92381 15.26567 0.007326 -0.010225 -0.011810 4.88170 1.85091 7.92510 0.031668 0.016185 0.043266 3.85070 1.43026 15.54908 -0.006312 -0.003627 -0.017787 5.32934 4.80388 2.48515 0.015967 0.010030 -0.051914 5.65742 5.68111 10.27132 -0.175729 0.018083 -0.313583 7.97939 6.81792 5.89878 -0.019091 0.074638 -0.070076 7.99632 7.01357 13.75556 0.013562 -0.007028 -0.007510 6.30778 7.20944 2.52713 0.009169 -0.001149 -0.031102 6.24768 8.13374 9.63555 -0.012292 0.108285 -0.061237 8.59728 9.24351 6.60500 0.006164 -0.083317 -0.069194 8.62494 9.53609 13.89957 0.003014 0.015737 -0.006693 9.52824 8.17171 4.29252 0.096067 -0.002198 -0.076772 9.05610 8.11305 11.39442 -0.859163 0.160411 1.848875 7.01097 8.90173 4.49791 -0.080031 0.054584 -0.081399 6.68635 8.86227 12.17327 -0.005221 -0.003114 -0.004874 7.49278 6.10012 8.43713 0.008577 -0.018103 -0.034699 6.60287 5.51863 15.60095 -0.001185 0.019175 -0.024043 4.99790 6.67913 7.83831 -0.034665 0.013425 -0.088030 3.88110 6.02622 15.79136 -0.016174 -0.011987 -0.023052 5.53652 3.21301 16.46624 -0.015873 -0.027993 -0.038734 5.32023 2.73020 13.80611 -0.008619 0.007927 -0.008401 8.10904 7.63417 16.38811 0.013361 0.000639 -0.001280 1.17849 3.55089 15.72952 0.004955 0.001667 -0.010917 1.54574 6.35750 14.53381 0.006577 0.009564 -0.001433 7.59022 4.07414 17.72909 0.013935 -0.005089 -0.022389 5.32518 5.47156 17.99876 -0.021312 0.006963 -0.015575 0.93423 1.13091 2.52573 -0.000542 -0.005372 0.006233 1.87527 2.94097 1.71231 0.007237 -0.011866 0.020412 0.86396 6.00345 2.57950 0.000193 -0.006864 0.011646 1.97577 7.71871 1.67292 0.001282 -0.009299 0.034255 5.70120 0.85681 2.54394 0.001248 -0.014174 -0.011228 6.64390 2.61208 1.68984 0.002305 -0.006476 0.026808 5.70384 5.72607 2.55032 0.005637 -0.005613 0.009268 6.69738 7.46216 1.67399 0.007776 -0.011076 0.031574 5.97871 2.29157 13.22287 0.008897 0.005467 0.000783 0.79075 0.19395 14.48085 0.002184 0.005790 0.001555 7.51153 8.39555 16.29919 0.004090 0.009791 0.002014 1.41065 2.59712 15.74016 0.000998 0.009106 0.001132 0.99814 6.02879 15.27829 -0.010305 0.001028 0.006352 8.27277 4.74226 17.91024 -0.012798 0.002099 0.014971 5.54183 5.27888 18.92541 0.004807 0.000155 -0.012681 3.68583 6.77271 16.37598 0.014656 0.017487 0.012419 ----------------------------------------------------------------------------------- total drift: -0.035000 -0.070895 -0.000374 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.6250236191 eV energy without entropy= -846.7754667626 energy(sigma->0) = -846.67517133 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.630 0.984 0.501 2.115 4 0.627 0.982 0.504 2.113 5 0.623 0.995 0.529 2.148 6 0.619 0.975 0.509 2.103 7 0.608 0.931 0.473 2.013 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.632 0.991 0.504 2.127 11 0.627 0.983 0.505 2.115 12 0.620 0.984 0.518 2.122 13 0.619 0.974 0.508 2.102 14 0.628 1.002 0.529 2.160 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.951 0.475 2.047 18 0.629 0.982 0.501 2.112 19 0.623 0.989 0.521 2.132 20 0.617 0.981 0.520 2.118 21 0.637 1.034 0.559 2.229 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.617 0.932 0.457 2.006 25 0.629 0.983 0.501 2.112 26 0.615 0.965 0.502 2.082 27 0.617 0.981 0.519 2.116 28 0.599 0.890 0.431 1.919 29 0.621 0.943 0.462 2.026 30 0.627 0.976 0.495 2.097 31 0.624 0.957 0.474 2.055 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 1.236 2.977 0.005 4.218 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 1.238 2.993 0.006 4.237 40 1.235 2.990 0.006 4.230 41 1.234 2.977 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.237 3.005 0.006 4.249 44 1.235 2.992 0.006 4.232 45 1.239 2.971 0.010 4.219 46 1.230 3.006 0.005 4.241 47 1.237 2.959 0.006 4.201 48 1.239 2.972 0.009 4.220 49 1.232 2.999 0.005 4.236 50 1.234 2.989 0.006 4.229 51 1.240 2.989 0.007 4.236 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 2.986 0.007 4.233 56 1.235 2.990 0.006 4.231 57 1.232 3.008 0.005 4.246 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 1.243 2.949 0.006 4.198 63 1.239 2.972 0.009 4.220 64 1.235 2.993 0.006 4.233 65 1.233 2.998 0.006 4.237 66 1.243 2.988 0.007 4.238 67 1.238 2.973 0.010 4.221 68 1.236 2.989 0.006 4.231 69 1.233 3.002 0.005 4.240 70 1.242 2.997 0.007 4.246 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 3.000 0.006 4.244 75 1.231 3.006 0.005 4.242 76 1.241 2.952 0.007 4.200 77 1.231 3.006 0.005 4.242 78 1.242 2.972 0.007 4.222 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 2.964 0.004 4.196 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 1.234 2.950 0.005 4.189 87 1.229 3.008 0.004 4.242 88 1.237 2.959 0.006 4.201 89 1.233 2.993 0.005 4.232 90 1.229 2.981 0.004 4.214 91 1.231 3.009 0.005 4.244 92 1.240 2.965 0.006 4.211 93 1.230 3.008 0.005 4.243 94 1.243 2.964 0.010 4.217 95 1.230 3.000 0.005 4.235 96 1.248 2.977 0.011 4.235 97 1.243 2.955 0.011 4.209 98 1.247 2.954 0.011 4.212 99 1.245 2.957 0.010 4.212 100 1.245 2.952 0.011 4.208 101 1.246 2.951 0.011 4.208 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.148 0.006 0.000 0.155 111 0.147 0.006 0.000 0.153 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.147 0.006 0.000 0.154 115 0.153 0.006 0.000 0.159 116 0.154 0.006 0.000 0.161 117 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 108.15 239.29 16.11 363.56 total amount of memory used by VASP MPI-rank0 426131. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12065. 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): 238.529 User time (sec): 185.353 System time (sec): 53.176 Elapsed time (sec): 239.085 Maximum memory used (kb): 947564. Average memory used (kb): N/A Minor page faults: 204136 Major page faults: 0 Voluntary context switches: 17494