vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.02 00:10:30 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 0.122 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.367 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.304 0.090 0.609- 55 1.62 45 1.63 35 1.64 78 1.64 4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.341 0.351 0.537- 39 1.63 43 1.64 35 1.65 41 1.67 8 0.123 0.633 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.373 0.626 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.315 0.599 0.614- 94 1.62 39 1.62 51 1.64 99 1.64 11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.339 0.842 0.539- 57 1.61 51 1.61 59 1.63 55 1.63 15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.811 0.123 0.617- 66 1.65 76 1.65 47 1.65 86 1.66 18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.832 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64 22 0.626 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.870 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.815 0.659 0.654- 92 1.64 97 1.64 82 1.67 62 1.68 25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.834 0.857 0.545- 90 1.64 82 1.66 88 1.69 86 1.72 29 0.964 0.390 0.651- 98 1.62 70 1.63 62 1.68 47 1.68 30 0.543 0.219 0.654- 95 1.61 78 1.63 96 1.65 76 1.68 31 0.626 0.484 0.722- 95 1.63 101 1.65 92 1.65 100 1.66 32 0.065 0.019 0.104- 102 1.00 11 1.61 33 0.075 0.032 0.439- 12 1.62 1 1.63 34 0.295 0.244 0.269- 2 1.63 6 1.63 35 0.306 0.189 0.553- 3 1.64 7 1.65 36 0.148 0.272 0.108- 103 0.97 4 1.67 37 0.150 0.280 0.415- 1 1.62 5 1.62 38 0.412 0.493 0.268- 9 1.62 6 1.63 39 0.352 0.443 0.595- 10 1.62 7 1.63 40 0.459 0.312 0.184- 6 1.63 18 1.63 41 0.442 0.378 0.481- 19 1.62 7 1.67 42 0.216 0.439 0.195- 6 1.63 4 1.63 43 0.191 0.406 0.515- 5 1.60 7 1.64 44 0.261 0.074 0.357- 1 1.63 2 1.63 45 0.150 0.075 0.637- 111 0.98 3 1.63 46 0.008 0.148 0.336- 16 1.62 1 1.62 47 0.896 0.233 0.658- 17 1.65 29 1.68 48 0.044 0.524 0.110- 104 1.00 4 1.61 49 0.065 0.531 0.432- 5 1.63 8 1.63 50 0.302 0.746 0.269- 9 1.63 13 1.63 51 0.371 0.688 0.559- 14 1.61 10 1.64 52 0.159 0.766 0.107- 105 0.97 11 1.67 53 0.138 0.782 0.412- 12 1.62 8 1.62 54 0.415 0.996 0.269- 2 1.63 13 1.63 55 0.372 0.944 0.592- 3 1.62 14 1.63 56 0.470 0.813 0.186- 13 1.63 25 1.63 57 0.433 0.874 0.484- 14 1.61 26 1.62 58 0.227 0.938 0.192- 13 1.62 11 1.63 59 0.180 0.870 0.520- 12 1.63 14 1.63 60 0.271 0.581 0.359- 8 1.63 9 1.63 61 0.022 0.646 0.327- 23 1.62 8 1.62 62 0.933 0.547 0.677- 29 1.68 24 1.68 63 0.552 0.991 0.105- 106 1.00 25 1.61 64 0.569 0.084 0.442- 26 1.62 15 1.63 65 0.811 0.198 0.257- 16 1.62 20 1.62 66 0.780 0.201 0.556- 21 1.64 17 1.65 67 0.644 0.240 0.109- 107 0.97 18 1.67 68 0.652 0.328 0.410- 15 1.63 19 1.63 69 0.873 0.448 0.284- 23 1.62 20 1.62 70 0.914 0.431 0.586- 21 1.61 29 1.63 71 0.969 0.333 0.186- 20 1.62 4 1.62 72 0.940 0.330 0.487- 21 1.58 5 1.63 73 0.710 0.409 0.195- 20 1.62 18 1.63 74 0.700 0.438 0.515- 21 1.60 19 1.63 75 0.752 0.101 0.360- 15 1.62 16 1.62 76 0.667 0.100 0.652- 17 1.65 30 1.68 77 0.502 0.189 0.338- 15 1.62 2 1.62 78 0.393 0.150 0.663- 30 1.63 3 1.64 79 0.548 0.492 0.106- 108 1.00 18 1.61 80 0.582 0.582 0.438- 19 1.62 22 1.62 81 0.820 0.699 0.252- 23 1.62 27 1.63 82 0.822 0.720 0.587- 28 1.66 24 1.67 83 0.648 0.739 0.108- 109 0.97 25 1.66 84 0.642 0.834 0.411- 26 1.62 22 1.62 85 0.883 0.948 0.282- 16 1.62 27 1.63 86 0.883 0.979 0.594- 17 1.66 28 1.72 87 0.979 0.838 0.183- 27 1.62 11 1.62 88 0.930 0.832 0.486- 12 1.63 28 1.69 89 0.720 0.913 0.192- 27 1.62 25 1.63 90 0.687 0.909 0.519- 28 1.64 26 1.66 91 0.770 0.625 0.360- 22 1.61 23 1.62 92 0.673 0.574 0.666- 24 1.64 31 1.65 93 0.514 0.685 0.335- 22 1.62 9 1.62 94 0.399 0.619 0.672- 117 0.97 10 1.62 95 0.562 0.338 0.701- 30 1.61 31 1.63 96 0.543 0.279 0.588- 110 0.98 30 1.65 97 0.834 0.785 0.700- 112 0.97 24 1.64 98 0.121 0.367 0.672- 113 0.98 29 1.62 99 0.157 0.650 0.621- 114 0.98 10 1.64 100 0.760 0.435 0.761- 115 0.97 31 1.66 101 0.524 0.569 0.766- 116 0.97 31 1.65 102 0.097 0.116 0.108- 32 1.00 103 0.193 0.301 0.073- 36 0.97 104 0.090 0.616 0.110- 48 1.00 105 0.204 0.792 0.071- 52 0.97 106 0.586 0.087 0.109- 63 1.00 107 0.683 0.268 0.072- 67 0.97 108 0.586 0.587 0.109- 79 1.00 109 0.688 0.765 0.071- 83 0.97 110 0.613 0.234 0.564- 96 0.98 111 0.081 0.018 0.618- 45 0.98 112 0.772 0.862 0.697- 97 0.97 113 0.146 0.269 0.673- 98 0.98 114 0.105 0.619 0.654- 99 0.98 115 0.831 0.504 0.767- 100 0.97 116 0.552 0.558 0.806- 101 0.97 117 0.371 0.680 0.703- 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) 0.121791400 0.131523800 0.386294000 0.367460550 0.125422350 0.307429740 0.303504900 0.089936810 0.609468130 0.094170610 0.398967270 0.149954490 0.087166450 0.383421370 0.462845390 0.345209870 0.372309270 0.228907680 0.340678240 0.351006920 0.537181760 0.122596710 0.632648260 0.382252130 0.373353390 0.625718250 0.306940250 0.315390480 0.598808280 0.613537400 0.107257270 0.897481950 0.146861500 0.082028560 0.877453480 0.463842130 0.353361300 0.873213000 0.228773020 0.338657600 0.842281940 0.538526490 0.618536690 0.174659210 0.387007930 0.863207530 0.100372130 0.308479370 0.811213010 0.123449920 0.617258630 0.590407190 0.370469580 0.148816550 0.593760250 0.426149000 0.461263750 0.840642900 0.349017560 0.229765380 0.831619800 0.354219550 0.536245920 0.625915390 0.680285040 0.385423930 0.869604980 0.606088910 0.305353430 0.814705820 0.659060960 0.653733120 0.597713780 0.870995190 0.147878940 0.583780440 0.926341210 0.463504220 0.850740490 0.851769180 0.226713770 0.834027720 0.857022370 0.545400010 0.964207940 0.389965100 0.650574490 0.542881010 0.219387780 0.653653400 0.626209480 0.483604860 0.722406540 0.065213230 0.018680610 0.103631630 0.075127800 0.032199330 0.438767930 0.295099420 0.244220570 0.268693970 0.306074580 0.189099610 0.552810260 0.148043120 0.272139850 0.107880820 0.149812860 0.280033460 0.415268970 0.411799440 0.493039980 0.268171390 0.352425160 0.442684510 0.595316710 0.458811190 0.312386690 0.184371300 0.442070410 0.378397300 0.480940590 0.216344450 0.438970620 0.194686300 0.191337940 0.406068640 0.514573640 0.260968990 0.073721060 0.356579720 0.150127200 0.075145200 0.636834160 0.007642540 0.148162020 0.336411780 0.895600680 0.232876920 0.658009460 0.044417610 0.523799190 0.109994840 0.064529020 0.530555140 0.431552430 0.301952300 0.745619760 0.268517510 0.370527290 0.688097780 0.559065720 0.159431290 0.766081160 0.106939360 0.137674280 0.781753450 0.412410500 0.415383830 0.995711290 0.268585070 0.372084610 0.943976670 0.591930690 0.470228910 0.812866570 0.185878900 0.433470120 0.873705000 0.483923300 0.227150110 0.938446330 0.192456960 0.180030010 0.870046810 0.520020360 0.270712820 0.580833800 0.358707200 0.022359170 0.645771590 0.327271120 0.932970030 0.546533600 0.677336300 0.551602380 0.991279290 0.104800320 0.569179700 0.083726510 0.441786860 0.811067750 0.198382460 0.256775860 0.780215740 0.201365610 0.556312730 0.644129350 0.240292220 0.108563440 0.652446550 0.328159290 0.410498120 0.872714570 0.448356440 0.283845140 0.914186200 0.431051100 0.586324220 0.968753680 0.332790070 0.186181920 0.940093100 0.329963500 0.487412290 0.709902640 0.408779740 0.194836020 0.699633940 0.437612150 0.514731710 0.752439570 0.100971920 0.360115750 0.666638350 0.099957080 0.652439010 0.501895550 0.189427200 0.338209490 0.393161990 0.149532890 0.663409850 0.547834790 0.492472340 0.106007610 0.581503610 0.582496950 0.438356760 0.819792460 0.699161100 0.251716910 0.822004320 0.719873250 0.587289060 0.648245240 0.739339900 0.107799590 0.642078270 0.834194880 0.411219300 0.883202950 0.948084180 0.281861570 0.882968900 0.979269110 0.594068260 0.978741430 0.838092200 0.183154540 0.930289090 0.832071630 0.486296070 0.720409540 0.913009030 0.191921700 0.686914140 0.909013470 0.519495680 0.769855280 0.625497020 0.360065400 0.672595730 0.573935080 0.665826400 0.513820880 0.684917630 0.334504850 0.399483340 0.618749750 0.672450160 0.562443320 0.337527710 0.700981600 0.542815730 0.278579080 0.587627730 0.834338910 0.784631250 0.699777810 0.121073870 0.366719620 0.671644450 0.156530480 0.650345970 0.621020140 0.759879220 0.435248750 0.761152950 0.524057320 0.568604150 0.766138940 0.096791500 0.115537260 0.107740110 0.193364540 0.301292740 0.073019520 0.089579700 0.615576420 0.110035070 0.203678490 0.791602890 0.071338170 0.585996230 0.087408040 0.108517420 0.682739690 0.267541050 0.072060390 0.586266540 0.587110340 0.108789430 0.688228400 0.765275110 0.071383700 0.612649950 0.233818830 0.563683390 0.080535230 0.018147980 0.618317290 0.771863520 0.862063190 0.696506280 0.146312060 0.269402820 0.672742720 0.104824940 0.619005500 0.654355830 0.831070910 0.503569000 0.766844160 0.552474530 0.557904590 0.805560150 0.370857020 0.679995630 0.703091180 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) 0.12179140 0.13152380 0.38629400 0.36746055 0.12542235 0.30742974 0.30350490 0.08993681 0.60946813 0.09417061 0.39896727 0.14995449 0.08716645 0.38342137 0.46284539 0.34520987 0.37230927 0.22890768 0.34067824 0.35100692 0.53718176 0.12259671 0.63264826 0.38225213 0.37335339 0.62571825 0.30694025 0.31539048 0.59880828 0.61353740 0.10725727 0.89748195 0.14686150 0.08202856 0.87745348 0.46384213 0.35336130 0.87321300 0.22877302 0.33865760 0.84228194 0.53852649 0.61853669 0.17465921 0.38700793 0.86320753 0.10037213 0.30847937 0.81121301 0.12344992 0.61725863 0.59040719 0.37046958 0.14881655 0.59376025 0.42614900 0.46126375 0.84064290 0.34901756 0.22976538 0.83161980 0.35421955 0.53624592 0.62591539 0.68028504 0.38542393 0.86960498 0.60608891 0.30535343 0.81470582 0.65906096 0.65373312 0.59771378 0.87099519 0.14787894 0.58378044 0.92634121 0.46350422 0.85074049 0.85176918 0.22671377 0.83402772 0.85702237 0.54540001 0.96420794 0.38996510 0.65057449 0.54288101 0.21938778 0.65365340 0.62620948 0.48360486 0.72240654 0.06521323 0.01868061 0.10363163 0.07512780 0.03219933 0.43876793 0.29509942 0.24422057 0.26869397 0.30607458 0.18909961 0.55281026 0.14804312 0.27213985 0.10788082 0.14981286 0.28003346 0.41526897 0.41179944 0.49303998 0.26817139 0.35242516 0.44268451 0.59531671 0.45881119 0.31238669 0.18437130 0.44207041 0.37839730 0.48094059 0.21634445 0.43897062 0.19468630 0.19133794 0.40606864 0.51457364 0.26096899 0.07372106 0.35657972 0.15012720 0.07514520 0.63683416 0.00764254 0.14816202 0.33641178 0.89560068 0.23287692 0.65800946 0.04441761 0.52379919 0.10999484 0.06452902 0.53055514 0.43155243 0.30195230 0.74561976 0.26851751 0.37052729 0.68809778 0.55906572 0.15943129 0.76608116 0.10693936 0.13767428 0.78175345 0.41241050 0.41538383 0.99571129 0.26858507 0.37208461 0.94397667 0.59193069 0.47022891 0.81286657 0.18587890 0.43347012 0.87370500 0.48392330 0.22715011 0.93844633 0.19245696 0.18003001 0.87004681 0.52002036 0.27071282 0.58083380 0.35870720 0.02235917 0.64577159 0.32727112 0.93297003 0.54653360 0.67733630 0.55160238 0.99127929 0.10480032 0.56917970 0.08372651 0.44178686 0.81106775 0.19838246 0.25677586 0.78021574 0.20136561 0.55631273 0.64412935 0.24029222 0.10856344 0.65244655 0.32815929 0.41049812 0.87271457 0.44835644 0.28384514 0.91418620 0.43105110 0.58632422 0.96875368 0.33279007 0.18618192 0.94009310 0.32996350 0.48741229 0.70990264 0.40877974 0.19483602 0.69963394 0.43761215 0.51473171 0.75243957 0.10097192 0.36011575 0.66663835 0.09995708 0.65243901 0.50189555 0.18942720 0.33820949 0.39316199 0.14953289 0.66340985 0.54783479 0.49247234 0.10600761 0.58150361 0.58249695 0.43835676 0.81979246 0.69916110 0.25171691 0.82200432 0.71987325 0.58728906 0.64824524 0.73933990 0.10779959 0.64207827 0.83419488 0.41121930 0.88320295 0.94808418 0.28186157 0.88296890 0.97926911 0.59406826 0.97874143 0.83809220 0.18315454 0.93028909 0.83207163 0.48629607 0.72040954 0.91300903 0.19192170 0.68691414 0.90901347 0.51949568 0.76985528 0.62549702 0.36006540 0.67259573 0.57393508 0.66582640 0.51382088 0.68491763 0.33450485 0.39948334 0.61874975 0.67245016 0.56244332 0.33752771 0.70098160 0.54281573 0.27857908 0.58762773 0.83433891 0.78463125 0.69977781 0.12107387 0.36671962 0.67164445 0.15653048 0.65034597 0.62102014 0.75987922 0.43524875 0.76115295 0.52405732 0.56860415 0.76613894 0.09679150 0.11553726 0.10774011 0.19336454 0.30129274 0.07301952 0.08957970 0.61557642 0.11003507 0.20367849 0.79160289 0.07133817 0.58599623 0.08740804 0.10851742 0.68273969 0.26754105 0.07206039 0.58626654 0.58711034 0.10878943 0.68822840 0.76527511 0.07138370 0.61264995 0.23381883 0.56368339 0.08053523 0.01814798 0.61831729 0.77186352 0.86206319 0.69650628 0.14631206 0.26940282 0.67274272 0.10482494 0.61900550 0.65435583 0.83107091 0.50356900 0.76684416 0.55247453 0.55790459 0.80556015 0.37085702 0.67999563 0.70309118 position of ions in cartesian coordinates (Angst): 1.18677437 1.28160999 9.04997222 3.58065319 1.22215551 7.20236557 2.95744887 0.87637306 14.27842432 0.91762856 3.88766475 3.51308581 0.84937778 3.73618052 10.84339369 3.36383544 3.62790067 5.36277588 3.31967779 3.42032375 12.58492238 1.19462157 6.16472709 8.95528058 3.63807491 6.09719886 7.19089796 3.07326576 5.83497950 14.37375788 1.04514916 8.74535132 3.44062423 0.79931254 8.55018749 10.86674499 3.44326558 8.50886690 5.35962111 3.29998802 8.20746475 12.61642628 6.02721944 1.70193523 9.06669794 8.41137040 0.97805815 7.22695597 7.90471916 1.20293552 14.46093766 5.75311659 3.60997414 3.48642651 5.78578988 4.15253222 10.80633953 8.19149342 3.40093879 5.38286980 8.10356945 3.45162865 12.56299782 6.09911985 6.62891512 9.02958850 8.47370920 5.90592429 7.15372244 7.93875422 6.42210089 15.31545034 5.82431434 8.48725585 3.46446049 5.68854342 9.02656518 10.85882854 8.28988757 8.29991146 5.31137766 8.12703299 8.35110022 12.77745691 9.39555071 3.79994472 15.24145097 5.29000628 2.13778473 15.31358269 6.10198556 4.71240051 16.92430925 0.63545858 0.18202984 2.42784867 0.73206932 0.31376058 10.27931466 2.87554318 2.37976338 6.29487635 2.98248865 1.84264711 12.95106187 1.44257954 2.65181778 2.52739733 1.45982445 2.72873564 9.72878854 4.01270552 4.80433934 6.28263351 3.43414354 4.31365952 13.94688938 4.47080305 3.04399587 4.31939182 4.30767554 3.68722438 11.26732224 2.10812955 4.27747019 4.56104834 1.86445812 3.95686277 12.05526657 2.54296535 0.71836160 8.35383557 1.46288748 0.73223888 14.91954691 0.07447136 1.44373813 7.88134753 8.72701962 2.26922723 15.41563507 0.43281941 5.10406692 2.57692391 0.62879142 5.16989906 10.11027223 2.94231984 7.26555754 6.29074230 3.61053648 6.70504496 13.09761279 1.55354951 7.46493997 2.50534111 1.34154224 7.61765578 9.66182122 4.04763296 9.70252944 6.29232507 3.62571151 9.19841075 13.86756279 4.58206097 7.92083198 4.35471139 4.22387156 8.51366111 11.33720022 2.21342336 9.14452134 4.50882007 1.75427003 8.47801453 12.18287059 2.63791235 5.65983041 8.40367750 0.21787491 6.29260502 7.66720307 9.09115852 5.32559829 15.86841809 5.37499010 9.65934261 2.45522836 5.54626913 0.81585791 10.35004118 7.90330370 1.93310217 6.01566268 7.60267184 1.96217094 13.03311662 6.27660251 2.34148429 2.54338953 6.35764797 3.19768913 9.61701860 8.50401004 4.36892863 6.64983311 8.90812287 4.20029985 13.73621620 9.43984586 3.24281293 4.36181044 9.16056800 3.21526993 11.41893916 6.91751849 3.98328060 4.56455593 6.81745699 4.26423283 12.05896979 7.33201195 0.98390270 8.43667655 6.49593741 0.97401377 15.28513235 4.89063085 1.84583925 7.92346370 3.83109624 1.45709633 15.54215367 5.33827750 4.79880807 2.48351236 5.66635726 5.67603668 10.26968190 7.98832006 6.81284949 5.89714322 8.00987314 7.01467531 13.75882017 6.31670906 7.20436457 2.52549430 6.25661613 8.12866185 9.63391417 8.60621217 9.23843564 6.60336267 8.60393151 9.54231157 13.91764109 9.53716969 8.16663859 4.29088595 9.06503459 8.10797223 11.39278871 7.01990109 8.89665215 4.49628017 6.69351119 8.85771814 12.17057855 7.50171620 6.09504312 8.43549697 6.55398802 5.59260708 15.59876783 5.00683508 6.67405656 7.83667258 3.89269350 6.02929556 15.75394716 5.48062769 3.28897802 16.42237261 5.28937017 2.71456370 13.76675442 8.13006533 7.64569798 16.39417060 1.17978253 3.57343333 15.73507125 1.52528309 6.33717924 14.54906111 7.40450628 4.24120310 17.83204774 5.10658222 5.54066079 17.94885792 0.94316735 1.12583203 2.52410082 1.88420595 2.93589287 1.71067795 0.87289326 5.99837362 2.57786641 1.98470838 7.71363187 1.67128782 5.71013478 0.85173191 2.54231139 6.65283402 2.60700560 1.68820776 5.71276877 5.72099103 2.54868395 6.70631776 7.45708556 1.67235448 5.96985716 2.27840550 13.20579408 0.78476105 0.17683972 14.48573961 7.52128514 8.40021958 16.31752625 1.42571153 2.62514729 15.76080117 1.02144776 6.03178767 15.33003899 8.09822089 4.90693748 17.96537959 5.38348861 5.43640085 18.87240541 3.61374948 6.62609502 16.47179518 -------------------------------------------------------------------------------------------------------- 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 1346 Maximum index for augmentation-charges 1352 (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) : 0.4223955E+04 (-0.2387668E+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 = 46148.60627616 -Hartree energ DENC = -76254.12676727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.92083747 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00815128 eigenvalues EBANDS = -1943.51321410 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4223.95519993 eV energy without entropy = 4223.94704865 energy(sigma->0) = 4223.95248284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4654316E+04 (-0.4555784E+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 = 46148.60627616 -Hartree energ DENC = -76254.12676727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.92083747 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02053250 eigenvalues EBANDS = -6597.84135266 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.36055740 eV energy without entropy = -430.38108990 energy(sigma->0) = -430.36740157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5126647E+03 (-0.5105005E+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 = 46148.60627616 -Hartree energ DENC = -76254.12676727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.92083747 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18749895 eigenvalues EBANDS = -7110.67306459 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.02530288 eV energy without entropy = -943.21280183 energy(sigma->0) = -943.08780253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1222577E+02 (-0.1218076E+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 = 46148.60627616 -Hartree energ DENC = -76254.12676727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.92083747 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.19143107 eigenvalues EBANDS = -7122.90276267 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.25106884 eV energy without entropy = -955.44249991 energy(sigma->0) = -955.31487920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.4024955E+00 (-0.4019625E+00) number of electron 560.0000401 magnetization augmentation part 51.8794969 magnetization Broyden mixing: rms(total) = 0.81258E+01 rms(broyden)= 0.81202E+01 rms(prec ) = 0.84383E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.60627616 -Hartree energ DENC = -76254.12676727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.92083747 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.19124925 eigenvalues EBANDS = -7123.30507636 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.65356435 eV energy without entropy = -955.84481361 energy(sigma->0) = -955.71731411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) : 0.1080107E+03 (-0.4716185E+02) number of electron 560.0000338 magnetization augmentation part 42.2390945 magnetization Broyden mixing: rms(total) = 0.37618E+01 rms(broyden)= 0.37595E+01 rms(prec ) = 0.37953E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1342 1.1342 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.60627616 -Hartree energ DENC = -77577.92186326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.77658633 PAW double counting = 45910.92068387 -45514.28828241 entropy T*S EENTRO = 0.06480342 eigenvalues EBANDS = -5751.51823426 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.64285917 eV energy without entropy = -847.70766259 energy(sigma->0) = -847.66446031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) : 0.5570150E+00 (-0.1466899E+01) number of electron 560.0000336 magnetization augmentation part 41.5583942 magnetization Broyden mixing: rms(total) = 0.14751E+01 rms(broyden)= 0.14749E+01 rms(prec ) = 0.15054E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2836 1.2836 1.2836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.60627616 -Hartree energ DENC = -77797.56820928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.92370870 PAW double counting = 65542.17242235 -65145.22040646 entropy T*S EENTRO = 0.10624657 eigenvalues EBANDS = -5542.82305315 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.08584412 eV energy without entropy = -847.19209069 energy(sigma->0) = -847.12125965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3237 total energy-change (2. order) : 0.3468223E+00 (-0.1653479E+00) number of electron 560.0000339 magnetization augmentation part 41.7731538 magnetization Broyden mixing: rms(total) = 0.60608E+00 rms(broyden)= 0.60600E+00 rms(prec ) = 0.62465E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5035 1.0722 1.0722 2.3659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.60627616 -Hartree energ DENC = -77913.11598237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.96294334 PAW double counting = 75842.74783848 -75445.82984050 entropy T*S EENTRO = 0.05278475 eigenvalues EBANDS = -5430.88021274 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.73902187 eV energy without entropy = -846.79180662 energy(sigma->0) = -846.75661678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) : 0.9807940E-01 (-0.6679031E-01) number of electron 560.0000339 magnetization augmentation part 41.7025486 magnetization Broyden mixing: rms(total) = 0.12959E+00 rms(broyden)= 0.12950E+00 rms(prec ) = 0.14387E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4200 2.4708 1.1952 1.0988 0.9153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.60627616 -Hartree energ DENC = -78032.62439063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.24246178 PAW double counting = 83050.99929944 -82654.64226798 entropy T*S EENTRO = 0.07891306 eigenvalues EBANDS = -5316.01840530 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.64094246 eV energy without entropy = -846.71985553 energy(sigma->0) = -846.66724682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2761897E-01 (-0.1382373E-01) number of electron 560.0000339 magnetization augmentation part 41.6668531 magnetization Broyden mixing: rms(total) = 0.10982E+00 rms(broyden)= 0.10955E+00 rms(prec ) = 0.12974E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2715 2.4824 1.3234 1.0308 0.8202 0.7007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.60627616 -Hartree energ DENC = -78064.01280069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.18174155 PAW double counting = 83213.39661751 -82817.04226918 entropy T*S EENTRO = 0.12680536 eigenvalues EBANDS = -5285.58686519 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.61332350 eV energy without entropy = -846.74012886 energy(sigma->0) = -846.65559195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3741 total energy-change (2. order) : 0.5359718E-02 (-0.9573649E-02) number of electron 560.0000337 magnetization augmentation part 41.6667156 magnetization Broyden mixing: rms(total) = 0.11942E+00 rms(broyden)= 0.11885E+00 rms(prec ) = 0.13601E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1792 2.5402 1.2140 1.1009 0.9548 0.9548 0.3106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.60627616 -Hartree energ DENC = -78071.38155567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.28185579 PAW double counting = 83065.23250656 -82668.83622082 entropy T*S EENTRO = 0.13390402 eigenvalues EBANDS = -5278.36190081 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.60796378 eV energy without entropy = -846.74186780 energy(sigma->0) = -846.65259845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3759 total energy-change (2. order) : 0.5822525E-02 (-0.1157158E-01) number of electron 560.0000338 magnetization augmentation part 41.6715453 magnetization Broyden mixing: rms(total) = 0.73330E-01 rms(broyden)= 0.72731E-01 rms(prec ) = 0.95014E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1728 2.5483 1.7971 1.0162 1.0162 1.0073 0.5001 0.3241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.60627616 -Hartree energ DENC = -78081.56949522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.40430987 PAW double counting = 83074.38749231 -82677.96092988 entropy T*S EENTRO = 0.13383123 eigenvalues EBANDS = -5268.32079672 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.60214125 eV energy without entropy = -846.73597248 energy(sigma->0) = -846.64675166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3354 total energy-change (2. order) : 0.1077733E-01 (-0.1200977E-01) number of electron 560.0000337 magnetization augmentation part 41.6710759 magnetization Broyden mixing: rms(total) = 0.75351E-01 rms(broyden)= 0.74733E-01 rms(prec ) = 0.93142E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0669 2.5688 1.6065 1.0696 1.0696 1.0530 0.4682 0.4682 0.2314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.60627616 -Hartree energ DENC = -78093.70809589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54105973 PAW double counting = 82792.36669772 -82395.88173830 entropy T*S EENTRO = 0.14208496 eigenvalues EBANDS = -5256.37481929 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59136393 eV energy without entropy = -846.73344889 energy(sigma->0) = -846.63872558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3624 total energy-change (2. order) : 0.6523052E-02 (-0.2697562E-02) number of electron 560.0000338 magnetization augmentation part 41.6680945 magnetization Broyden mixing: rms(total) = 0.28768E-01 rms(broyden)= 0.28268E-01 rms(prec ) = 0.39681E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1075 2.4905 2.3180 1.0134 1.0134 1.0296 1.0296 0.4128 0.4128 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.60627616 -Hartree energ DENC = -78099.65230117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.58728286 PAW double counting = 82782.45102797 -82385.95799837 entropy T*S EENTRO = 0.14359211 eigenvalues EBANDS = -5250.47989142 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58484087 eV energy without entropy = -846.72843298 energy(sigma->0) = -846.63270491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.3228546E-04 (-0.1501932E-02) number of electron 560.0000337 magnetization augmentation part 41.6666275 magnetization Broyden mixing: rms(total) = 0.44444E-01 rms(broyden)= 0.44248E-01 rms(prec ) = 0.60325E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1300 2.5791 2.5170 1.0699 1.0699 1.0545 1.0545 0.8428 0.4394 0.4394 0.2331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.60627616 -Hartree energ DENC = -78113.57209475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.68773594 PAW double counting = 82558.76041590 -82162.22058102 entropy T*S EENTRO = 0.14661229 eigenvalues EBANDS = -5236.71034410 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58480859 eV energy without entropy = -846.73142088 energy(sigma->0) = -846.63367935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.2548644E-02 (-0.9049665E-03) number of electron 560.0000338 magnetization augmentation part 41.6657066 magnetization Broyden mixing: rms(total) = 0.21050E-01 rms(broyden)= 0.20829E-01 rms(prec ) = 0.27679E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1021 2.6445 2.5264 1.1519 1.1519 1.0868 1.0868 0.8859 0.4988 0.4278 0.4278 0.2340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.60627616 -Hartree energ DENC = -78126.01402505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74730518 PAW double counting = 82494.29055496 -82097.72443875 entropy T*S EENTRO = 0.14742809 eigenvalues EBANDS = -5224.35253154 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58225995 eV energy without entropy = -846.72968803 energy(sigma->0) = -846.63140264 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.9566728E-03 (-0.3596728E-03) number of electron 560.0000338 magnetization augmentation part 41.6670587 magnetization Broyden mixing: rms(total) = 0.15045E-01 rms(broyden)= 0.14959E-01 rms(prec ) = 0.20103E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0935 2.7891 2.4835 1.1840 1.1840 1.1219 1.1219 0.8981 0.5865 0.5865 0.4666 0.4666 0.2339 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.60627616 -Hartree energ DENC = -78132.42219317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76323221 PAW double counting = 82485.18210255 -82088.60613286 entropy T*S EENTRO = 0.14842747 eigenvalues EBANDS = -5217.97209997 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58321662 eV energy without entropy = -846.73164409 energy(sigma->0) = -846.63269244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3021 total energy-change (2. order) :-0.1759076E-02 (-0.1550317E-03) number of electron 560.0000338 magnetization augmentation part 41.6670214 magnetization Broyden mixing: rms(total) = 0.92132E-02 rms(broyden)= 0.91937E-02 rms(prec ) = 0.13578E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1664 3.2896 2.5672 1.4081 1.4081 1.1672 1.1672 0.9198 0.9198 0.5858 0.5858 0.4555 0.4555 0.2340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.60627616 -Hartree energ DENC = -78139.31980101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78700161 PAW double counting = 82495.32802229 -82098.74685893 entropy T*S EENTRO = 0.15007316 eigenvalues EBANDS = -5211.10685996 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58497569 eV energy without entropy = -846.73504885 energy(sigma->0) = -846.63500008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.4500828E-02 (-0.2499520E-03) number of electron 560.0000338 magnetization augmentation part 41.6669717 magnetization Broyden mixing: rms(total) = 0.15157E-01 rms(broyden)= 0.15092E-01 rms(prec ) = 0.19394E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1892 3.6709 2.6047 1.9908 1.0875 1.0875 1.0734 1.0361 1.0361 0.7224 0.7224 0.4510 0.4510 0.4807 0.2340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.60627616 -Hartree energ DENC = -78149.81889074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81814875 PAW double counting = 82497.14257162 -82100.55441309 entropy T*S EENTRO = 0.15119558 eigenvalues EBANDS = -5200.65153579 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58947652 eV energy without entropy = -846.74067210 energy(sigma->0) = -846.63987505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.1717347E-02 (-0.1440119E-03) number of electron 560.0000338 magnetization augmentation part 41.6666085 magnetization Broyden mixing: rms(total) = 0.74168E-02 rms(broyden)= 0.73592E-02 rms(prec ) = 0.86926E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1823 3.7156 2.6170 2.2018 1.1394 1.1394 1.0969 1.0969 1.0597 0.7771 0.7771 0.4545 0.4545 0.4851 0.4851 0.2340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.60627616 -Hartree energ DENC = -78153.28572827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82315125 PAW double counting = 82519.15902530 -82122.57414820 entropy T*S EENTRO = 0.15096433 eigenvalues EBANDS = -5197.18790543 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59119387 eV energy without entropy = -846.74215820 energy(sigma->0) = -846.64151531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1333932E-02 (-0.4982244E-04) number of electron 560.0000338 magnetization augmentation part 41.6660828 magnetization Broyden mixing: rms(total) = 0.60366E-02 rms(broyden)= 0.59992E-02 rms(prec ) = 0.75145E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2102 4.3517 2.6352 2.1423 1.1812 1.1812 1.1420 1.1420 1.0755 0.8217 0.8217 0.6176 0.6176 0.4541 0.4541 0.4912 0.2340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.60627616 -Hartree energ DENC = -78155.41371357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82876276 PAW double counting = 82532.84543179 -82136.26391404 entropy T*S EENTRO = 0.15101819 eigenvalues EBANDS = -5195.06356010 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59252780 eV energy without entropy = -846.74354599 energy(sigma->0) = -846.64286720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1398329E-02 (-0.2222379E-04) number of electron 560.0000338 magnetization augmentation part 41.6657908 magnetization Broyden mixing: rms(total) = 0.30847E-02 rms(broyden)= 0.30676E-02 rms(prec ) = 0.38641E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2813 5.3541 2.6845 2.4126 1.3414 1.3414 1.0840 1.0840 0.9174 0.9174 0.9500 0.7760 0.7760 0.4544 0.4544 0.5000 0.5000 0.2340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.60627616 -Hartree energ DENC = -78157.76019084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83484122 PAW double counting = 82534.77617991 -82138.19586976 entropy T*S EENTRO = 0.15135412 eigenvalues EBANDS = -5192.72368792 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59392613 eV energy without entropy = -846.74528025 energy(sigma->0) = -846.64437750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2922 total energy-change (2. order) :-0.9695293E-03 (-0.1137109E-04) number of electron 560.0000338 magnetization augmentation part 41.6656333 magnetization Broyden mixing: rms(total) = 0.20670E-02 rms(broyden)= 0.20565E-02 rms(prec ) = 0.26061E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3300 6.1446 2.6101 2.5712 1.4318 1.4318 1.2122 1.0431 1.0431 1.0200 0.8697 0.8697 0.7774 0.7774 0.2340 0.4542 0.4542 0.4975 0.4975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.60627616 -Hartree energ DENC = -78159.26745198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83596303 PAW double counting = 82542.87712131 -82146.29877887 entropy T*S EENTRO = 0.15119285 eigenvalues EBANDS = -5191.21638914 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59489566 eV energy without entropy = -846.74608851 energy(sigma->0) = -846.64529328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2751 total energy-change (2. order) :-0.5669887E-03 (-0.5857730E-05) number of electron 560.0000338 magnetization augmentation part 41.6658171 magnetization Broyden mixing: rms(total) = 0.13265E-02 rms(broyden)= 0.13194E-02 rms(prec ) = 0.15685E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3658 6.6520 2.8126 2.4809 2.0622 1.1618 1.1618 1.0067 1.0067 1.1265 1.1265 1.0229 0.7288 0.7288 0.7272 0.2340 0.4544 0.4544 0.5014 0.5014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.60627616 -Hartree energ DENC = -78160.02273297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83541411 PAW double counting = 82544.01961586 -82147.44144120 entropy T*S EENTRO = 0.15116673 eigenvalues EBANDS = -5190.46093234 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59546265 eV energy without entropy = -846.74662938 energy(sigma->0) = -846.64585156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.2487636E-03 (-0.1415837E-05) number of electron 560.0000338 magnetization augmentation part 41.6657488 magnetization Broyden mixing: rms(total) = 0.82831E-03 rms(broyden)= 0.82640E-03 rms(prec ) = 0.10166E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4128 7.2396 3.0573 2.5285 2.1264 1.2129 1.2129 1.2695 1.2695 0.9320 0.9320 1.0186 1.0186 0.7523 0.7523 0.7889 0.2340 0.4544 0.4544 0.5012 0.5012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.60627616 -Hartree energ DENC = -78160.18228199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83472653 PAW double counting = 82543.18666802 -82146.60909503 entropy T*S EENTRO = 0.15105582 eigenvalues EBANDS = -5190.30023192 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59571141 eV energy without entropy = -846.74676723 energy(sigma->0) = -846.64606335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) :-0.1596569E-03 (-0.1290435E-05) number of electron 560.0000338 magnetization augmentation part 41.6657347 magnetization Broyden mixing: rms(total) = 0.44051E-03 rms(broyden)= 0.43735E-03 rms(prec ) = 0.53829E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4415 7.5546 3.3841 2.5866 1.9851 1.9851 1.1805 1.1805 1.1199 1.1199 0.9662 0.9662 0.9212 0.9212 0.7445 0.7445 0.7654 0.2340 0.4544 0.4544 0.5014 0.5014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.60627616 -Hartree energ DENC = -78160.34319383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83438735 PAW double counting = 82543.22857651 -82146.65100490 entropy T*S EENTRO = 0.15102322 eigenvalues EBANDS = -5190.13910657 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59587107 eV energy without entropy = -846.74689429 energy(sigma->0) = -846.64621214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.6045742E-04 (-0.5672522E-06) number of electron 560.0000338 magnetization augmentation part 41.6657680 magnetization Broyden mixing: rms(total) = 0.32084E-03 rms(broyden)= 0.32036E-03 rms(prec ) = 0.37812E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4581 7.6521 3.6278 2.5812 2.2019 2.2019 1.2589 1.2589 1.0869 1.0869 1.0721 1.0721 0.9014 0.9014 0.7521 0.7521 0.7624 0.7624 0.2340 0.4544 0.4544 0.5014 0.5014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.60627616 -Hartree energ DENC = -78160.34597855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83400447 PAW double counting = 82542.99286477 -82146.41512139 entropy T*S EENTRO = 0.15096996 eigenvalues EBANDS = -5190.13611795 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59593153 eV energy without entropy = -846.74690149 energy(sigma->0) = -846.64625485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2256846E-04 (-0.3225047E-06) number of electron 560.0000338 magnetization augmentation part 41.6657766 magnetization Broyden mixing: rms(total) = 0.32321E-03 rms(broyden)= 0.32268E-03 rms(prec ) = 0.35778E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4722 7.7883 3.5623 2.8380 2.4418 1.7338 1.5169 1.5169 1.1513 1.1513 0.9544 0.9544 1.0720 1.0720 0.7454 0.7454 0.8663 0.8663 0.7376 0.2340 0.4544 0.4544 0.5016 0.5016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.60627616 -Hartree energ DENC = -78160.34343246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83392745 PAW double counting = 82542.19260826 -82145.61466865 entropy T*S EENTRO = 0.15095763 eigenvalues EBANDS = -5190.13879347 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59595410 eV energy without entropy = -846.74691173 energy(sigma->0) = -846.64627331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.8039940E-05 (-0.1227571E-06) number of electron 560.0000338 magnetization augmentation part 41.6657766 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.60627616 -Hartree energ DENC = -78160.34842429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83421527 PAW double counting = 82541.58505777 -82145.00701869 entropy T*S EENTRO = 0.15092753 eigenvalues EBANDS = -5190.13416687 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59596214 eV energy without entropy = -846.74688966 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 57544.84507 57677.44124-69073.86912 33.39161 287.56392 -220.23911 Hartree 67675.92940 67411.12396-56926.73376 38.14427 279.33237 -105.71440 E(xc) -2611.28274 -2609.21047 -2610.97137 0.89720 -0.07945 -0.51561 Local ************************118108.61272 -46.25539 -568.26498 285.93250 n-local -801.91818 -794.29093 -778.06877 -8.67132 -1.05846 -2.02338 augment 337.14053 330.73987 328.80074 -0.51265 0.24154 2.70364 Kinetic 10563.09007 10460.27618 10427.38982 -10.31766 2.46292 41.04256 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.2259227 -25.0780800 -41.2425680 6.6760654 0.1978603 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-.929E+02 -.846E+02 0.478E+02 -.142E-13 -.711E-13 0.625E-12 0.928E+02 0.845E+02 -.477E+02 0.259E-02 -.628E-02 -.260E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.18677 1.28161 9.04997 -0.041011 0.012272 0.034559 3.58065 1.22216 7.20237 -0.056963 -0.053171 0.027897 2.95745 0.87637 14.27842 0.008117 0.001899 -0.018313 0.91763 3.88766 3.51309 -0.025212 -0.008098 0.093741 0.84938 3.73618 10.84339 -0.208062 0.288130 -0.639096 3.36384 3.62790 5.36278 0.018649 0.007365 0.075373 3.31968 3.42032 12.58492 -0.030762 -0.000903 0.041663 1.19462 6.16473 8.95528 -0.035499 -0.151093 0.102985 3.63807 6.09720 7.19090 0.027384 0.019278 0.109020 3.07327 5.83498 14.37376 -0.084012 -0.028312 -0.140198 1.04515 8.74535 3.44062 0.021267 -0.006271 0.100487 0.79931 8.55019 10.86674 0.189775 -0.003815 -0.055696 3.44327 8.50887 5.35962 -0.006066 -0.041836 0.106939 3.29999 8.20746 12.61643 0.018123 -0.001404 -0.013969 6.02722 1.70194 9.06670 0.054235 -0.094036 -0.217375 8.41137 0.97806 7.22696 0.065511 0.004064 0.011578 7.90472 1.20294 14.46094 0.006107 0.023123 0.006824 5.75312 3.60997 3.48643 0.012575 0.015574 0.093601 5.78579 4.15253 10.80634 -0.181693 0.884555 -0.323689 8.19149 3.40094 5.38287 0.024561 0.005597 0.093710 8.10357 3.45163 12.56300 -0.008842 0.036309 -0.005542 6.09912 6.62892 9.02959 -0.064185 -0.056596 0.127142 8.47371 5.90592 7.15372 -0.010683 0.033193 0.086945 7.93875 6.42210 15.31545 0.016954 0.016343 -0.003292 5.82431 8.48726 3.46446 -0.002809 0.014542 0.093855 5.68854 9.02657 10.85883 0.327508 -0.647466 0.516222 8.28989 8.29991 5.31138 0.006744 -0.008545 0.133775 8.12703 8.35110 12.77746 0.022348 -0.035640 0.015300 9.39555 3.79994 15.24145 -0.031526 0.014934 -0.003014 5.29001 2.13778 15.31358 0.003710 0.000736 -0.028055 6.10199 4.71240 16.92431 0.090604 0.034421 0.069654 0.63546 0.18203 2.42785 -0.012923 -0.007415 -0.033173 0.73207 0.31376 10.27931 -0.130333 0.033536 -0.129730 2.87554 2.37976 6.29488 -0.006485 0.043729 -0.024224 2.98249 1.84265 12.95106 0.016693 -0.020977 0.028164 1.44258 2.65182 2.52740 0.007131 0.005180 -0.044124 1.45982 2.72874 9.72879 -0.025609 -0.073229 -0.039293 4.01271 4.80434 6.28263 0.006928 -0.111235 -0.061353 3.43414 4.31366 13.94689 0.000841 -0.030724 -0.022051 4.47080 3.04400 4.31939 0.059770 -0.023270 -0.055143 4.30768 3.68722 11.26732 -0.496041 -0.663654 1.336911 2.10813 4.27747 4.56105 -0.072016 0.018665 -0.059167 1.86446 3.95686 12.05527 0.004748 -0.003459 -0.003173 2.54297 0.71836 8.35384 0.042910 0.000461 -0.028749 1.46289 0.73224 14.91955 0.011427 0.004639 -0.006778 0.07447 1.44374 7.88135 -0.019283 0.030109 -0.045615 8.72702 2.26923 15.41564 -0.010759 0.007042 -0.003970 0.43282 5.10407 2.57692 0.003570 -0.001259 -0.021593 0.62879 5.16990 10.11027 -0.216698 0.100390 -0.314064 2.94232 7.26556 6.29074 -0.023873 0.084189 -0.069986 3.61054 6.70504 13.09761 0.009957 -0.007515 -0.016625 1.55355 7.46494 2.50534 0.000852 -0.013893 -0.035981 1.34154 7.61766 9.66182 -0.022451 0.086307 0.080890 4.04763 9.70253 6.29233 0.017221 -0.064420 -0.046917 3.62571 9.19841 13.86756 -0.004639 0.026654 0.028426 4.58206 7.92083 4.35471 0.066170 0.006842 -0.047343 4.22387 8.51366 11.33720 0.424592 0.305382 -0.539704 2.21342 9.14452 4.50882 -0.071703 0.020076 -0.059852 1.75427 8.47801 12.18287 -0.025635 0.013510 -0.022542 2.63791 5.65983 8.40368 0.019172 0.020053 -0.053099 0.21787 6.29261 7.66720 0.007295 0.045358 -0.049969 9.09116 5.32560 15.86842 0.017268 -0.021585 -0.009661 5.37499 9.65934 2.45523 0.032610 -0.020004 -0.030622 5.54627 0.81586 10.35004 0.084471 -0.039679 0.233580 7.90330 1.93310 6.01566 -0.023140 0.065839 -0.033523 7.60267 1.96217 13.03312 -0.008067 -0.025167 0.008404 6.27660 2.34148 2.54339 -0.003067 -0.009535 -0.037374 6.35765 3.19769 9.61702 0.056559 -0.046400 0.196503 8.50401 4.36893 6.64983 -0.002589 -0.109508 -0.089327 8.90812 4.20030 13.73622 0.001574 0.004060 -0.000260 9.43985 3.24281 4.36181 0.097461 -0.017902 -0.078657 9.16057 3.21527 11.41894 1.103765 -0.293656 -1.731928 6.91752 3.98328 4.56456 -0.073625 0.020855 -0.056312 6.81746 4.26423 12.05897 0.011582 -0.007674 0.011291 7.33201 0.98390 8.43668 -0.098535 0.031521 0.060366 6.49594 0.97401 15.28513 0.009077 -0.006198 -0.011841 4.89063 1.84584 7.92346 0.036265 0.016830 0.048067 3.83110 1.45710 15.54215 -0.015085 -0.016511 -0.003526 5.33828 4.79881 2.48351 0.016379 0.009913 -0.050761 5.66636 5.67604 10.26968 -0.183029 0.020324 -0.318920 7.98832 6.81285 5.89714 -0.018566 0.074508 -0.068838 8.00987 7.01468 13.75882 0.001348 0.020631 0.007639 6.31671 7.20436 2.52549 0.008290 -0.000719 -0.032396 6.25662 8.12866 9.63391 -0.011415 0.111769 -0.057018 8.60621 9.23844 6.60336 0.006182 -0.078574 -0.064991 8.60393 9.54231 13.91764 0.008591 0.023739 -0.013667 9.53717 8.16664 4.29089 0.095764 -0.003880 -0.076233 9.06503 8.10797 11.39279 -0.940734 0.212041 1.972959 7.01990 8.89665 4.49628 -0.082911 0.053002 -0.079504 6.69351 8.85772 12.17058 0.008763 0.012322 0.013931 7.50172 6.09504 8.43550 0.005764 -0.018386 -0.032141 6.55399 5.59261 15.59877 0.006716 0.015323 -0.015090 5.00684 6.67406 7.83667 -0.035001 0.013557 -0.085916 3.89269 6.02930 15.75395 -0.011114 0.303841 0.470791 5.48063 3.28898 16.42237 -0.013603 -0.080366 -0.030793 5.28937 2.71456 13.76675 0.002457 -0.000835 0.017530 8.13007 7.64570 16.39417 -0.011050 0.010100 -0.007491 1.17978 3.57343 15.73507 0.003785 0.009971 0.005713 1.52528 6.33718 14.54906 -0.005578 0.013158 -0.015329 7.40451 4.24120 17.83205 0.002958 -0.043276 -0.003317 5.10658 5.54066 17.94886 -0.012772 0.002037 -0.079780 0.94317 1.12583 2.52410 -0.000680 -0.005416 0.005996 1.88421 2.93589 1.71068 0.007098 -0.012345 0.020173 0.87289 5.99837 2.57787 -0.000322 -0.008260 0.011500 1.98471 7.71363 1.67129 0.001331 -0.009750 0.035030 5.71013 0.85173 2.54231 0.001329 -0.014569 -0.011742 6.65283 2.60701 1.68821 0.002230 -0.006622 0.025684 5.71277 5.72099 2.54868 0.005669 -0.006828 0.008933 6.70632 7.45709 1.67235 0.008141 -0.012077 0.031546 5.96986 2.27841 13.20579 0.007992 0.020847 0.003201 0.78476 0.17684 14.48574 -0.001817 0.001257 -0.005074 7.52129 8.40022 16.31753 0.028003 -0.002353 0.013276 1.42571 2.62515 15.76080 0.015661 -0.011419 0.001235 1.02145 6.03179 15.33004 -0.027213 0.003554 -0.006295 8.09822 4.90694 17.96538 0.060626 0.001682 -0.004835 5.38349 5.43640 18.87241 0.037896 -0.025857 0.085599 3.61375 6.62610 16.47180 0.098632 -0.223548 -0.278995 ----------------------------------------------------------------------------------- total drift: -0.032155 -0.011000 0.037971 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.5959621351 eV energy without entropy= -846.7468896646 energy(sigma->0) = -846.64627131 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.517 2.115 2 0.619 0.978 0.513 2.110 3 0.630 0.982 0.500 2.112 4 0.627 0.982 0.504 2.113 5 0.624 0.996 0.530 2.150 6 0.619 0.975 0.509 2.103 7 0.607 0.931 0.474 2.012 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.632 0.997 0.511 2.140 11 0.627 0.983 0.505 2.115 12 0.621 0.984 0.518 2.123 13 0.619 0.974 0.508 2.102 14 0.629 1.003 0.531 2.163 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.948 0.473 2.041 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.132 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 0.617 0.933 0.457 2.008 25 0.629 0.983 0.501 2.112 26 0.615 0.966 0.503 2.084 27 0.617 0.981 0.519 2.116 28 0.598 0.885 0.427 1.910 29 0.622 0.948 0.467 2.037 30 0.625 0.972 0.492 2.090 31 0.622 0.953 0.472 2.046 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.237 34 1.234 2.988 0.006 4.228 35 1.237 2.974 0.006 4.216 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 2.996 0.006 4.240 40 1.235 2.990 0.006 4.230 41 1.234 2.978 0.005 4.217 42 1.234 2.991 0.005 4.230 43 1.238 3.004 0.006 4.248 44 1.235 2.992 0.006 4.232 45 1.239 2.970 0.010 4.219 46 1.230 3.006 0.005 4.241 47 1.236 2.958 0.006 4.200 48 1.239 2.973 0.009 4.220 49 1.232 2.998 0.005 4.236 50 1.234 2.989 0.006 4.229 51 1.239 2.992 0.007 4.238 52 1.238 2.972 0.010 4.219 53 1.233 3.002 0.005 4.240 54 1.233 2.993 0.005 4.231 55 1.241 2.985 0.007 4.232 56 1.235 2.990 0.006 4.231 57 1.232 3.008 0.005 4.245 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 1.242 2.950 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 2.989 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 2.998 0.007 4.246 71 1.230 3.005 0.005 4.240 72 1.233 3.021 0.006 4.260 73 1.233 2.995 0.005 4.233 74 1.238 2.999 0.006 4.243 75 1.231 3.006 0.005 4.242 76 1.241 2.952 0.007 4.199 77 1.231 3.006 0.005 4.241 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 2.962 0.004 4.195 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 2.948 0.005 4.186 87 1.229 3.008 0.004 4.242 88 1.238 2.955 0.005 4.199 89 1.233 2.993 0.005 4.232 90 1.229 2.982 0.004 4.215 91 1.231 3.009 0.005 4.245 92 1.239 2.968 0.006 4.214 93 1.230 3.008 0.005 4.243 94 1.240 2.977 0.010 4.227 95 1.229 3.003 0.005 4.236 96 1.247 2.976 0.011 4.234 97 1.244 2.954 0.011 4.208 98 1.247 2.956 0.011 4.214 99 1.245 2.958 0.010 4.214 100 1.244 2.955 0.011 4.210 101 1.247 2.949 0.011 4.207 102 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 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.149 0.006 0.000 0.155 115 0.154 0.006 0.000 0.160 116 0.155 0.006 0.000 0.161 117 0.150 0.006 0.000 0.156 -------------------------------------------------- tot 108.15 239.31 16.11 363.57 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): 1074.974 User time (sec): 862.584 System time (sec): 212.390 Elapsed time (sec): 1075.667 Maximum memory used (kb): 947260. Average memory used (kb): N/A Minor page faults: 332208 Major page faults: 0 Voluntary context switches: 24465