vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.01 14:58:17 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 0.610- 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 0.316 0.599 0.614- 39 1.62 94 1.63 51 1.63 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- 51 1.61 57 1.61 55 1.63 59 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 1.64 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 1.57 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 0.658 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 0.856 0.545- 90 1.64 82 1.66 88 1.69 86 1.72 29 0.964 0.389 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 1.62 96 1.65 76 1.67 31 0.626 0.484 0.722- 95 1.63 100 1.65 92 1.65 101 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 0.307 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 0.353 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 0.232 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 0.372 0.688 0.560- 14 1.61 10 1.63 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 0.869 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 0.932 0.546 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 0.781 0.201 0.556- 21 1.64 17 1.64 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 1.57 5 1.63 73 0.710 0.409 0.195- 20 1.62 18 1.63 74 0.700 0.437 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 1.67 77 0.502 0.189 0.338- 15 1.62 2 1.62 78 0.394 0.148 0.663- 30 1.62 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 0.719 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 0.520- 28 1.64 26 1.66 91 0.770 0.625 0.360- 22 1.61 23 1.62 92 0.672 0.573 0.665- 24 1.64 31 1.65 93 0.514 0.685 0.335- 22 1.62 9 1.62 94 0.399 0.619 0.673- 117 0.96 10 1.63 95 0.561 0.337 0.701- 30 1.61 31 1.63 96 0.544 0.278 0.588- 110 0.98 30 1.65 97 0.833 0.784 0.700- 112 0.97 24 1.64 98 0.121 0.366 0.672- 113 0.98 29 1.62 99 0.157 0.651 0.621- 114 0.98 10 1.64 100 0.759 0.435 0.761- 115 0.97 31 1.65 101 0.524 0.570 0.766- 116 0.98 31 1.66 102 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 0.233 0.564- 96 0.98 111 0.081 0.018 0.618- 45 0.98 112 0.771 0.861 0.696- 97 0.97 113 0.146 0.269 0.673- 98 0.98 114 0.106 0.618 0.655- 99 0.98 115 0.830 0.503 0.767- 100 0.97 116 0.552 0.558 0.806- 101 0.98 117 0.372 0.681 0.703- 94 0.96 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.121791400 0.131523800 0.386294000 0.367460550 0.125422350 0.307429740 0.303802460 0.089981100 0.609530180 0.094170610 0.398967270 0.149954490 0.087166450 0.383421370 0.462845390 0.345209870 0.372309270 0.228907680 0.340607850 0.351184400 0.537225660 0.122596710 0.632648260 0.382252130 0.373353390 0.625718250 0.306940250 0.316017450 0.598768010 0.613680020 0.107257270 0.897481950 0.146861500 0.082028560 0.877453480 0.463842130 0.353361300 0.873213000 0.228773020 0.338934800 0.841935190 0.538609100 0.618536690 0.174659210 0.387007930 0.863207530 0.100372130 0.308479370 0.811449630 0.123070750 0.617071590 0.590407190 0.370469580 0.148816550 0.593760250 0.426149000 0.461263750 0.840642900 0.349017560 0.229765380 0.831560960 0.353936440 0.536187190 0.625915390 0.680285040 0.385423930 0.869604980 0.606088910 0.305353430 0.814609490 0.658234960 0.653561210 0.597713780 0.870995190 0.147878940 0.583780440 0.926341210 0.463504220 0.850740490 0.851769180 0.226713770 0.834086020 0.856462510 0.545417430 0.964037360 0.389388660 0.650569580 0.543208520 0.219115240 0.653503790 0.625682680 0.483507540 0.721978850 0.065213230 0.018680610 0.103631630 0.075127800 0.032199330 0.438767930 0.295099420 0.244220570 0.268693970 0.306563360 0.189289490 0.553039950 0.148043120 0.272139850 0.107880820 0.149812860 0.280033460 0.415268970 0.411799440 0.493039980 0.268171390 0.353119010 0.442760680 0.595334090 0.458811190 0.312386690 0.184371300 0.442070410 0.378397300 0.480940590 0.216344450 0.438970620 0.194686300 0.191304510 0.406161720 0.514602240 0.260968990 0.073721060 0.356579720 0.150451390 0.075420100 0.636868710 0.007642540 0.148162020 0.336411780 0.895768110 0.232177090 0.657914360 0.044417610 0.523799190 0.109994840 0.064529020 0.530555140 0.431552430 0.301952300 0.745619760 0.268517510 0.372423820 0.688471300 0.559638690 0.159431290 0.766081160 0.106939360 0.137674280 0.781753450 0.412410500 0.415383830 0.995711290 0.268585070 0.372123660 0.944133370 0.591817960 0.470228910 0.812866570 0.185878900 0.433470120 0.873705000 0.483923300 0.227150110 0.938446330 0.192456960 0.180192650 0.868563100 0.519941550 0.270712820 0.580833800 0.358707200 0.022359170 0.645771590 0.327271120 0.932305880 0.545687000 0.677384080 0.551602380 0.991279290 0.104800320 0.569179700 0.083726510 0.441786860 0.811067750 0.198382460 0.256775860 0.780600310 0.200796970 0.556103220 0.644129350 0.240292220 0.108563440 0.652446550 0.328159290 0.410498120 0.872714570 0.448356440 0.283845140 0.914426010 0.430586920 0.586272510 0.968753680 0.332790070 0.186181920 0.940093100 0.329963500 0.487412290 0.709902640 0.408779740 0.194836020 0.699650620 0.437495760 0.514759210 0.752439570 0.100971920 0.360115750 0.667015060 0.099904950 0.652400910 0.501895550 0.189427200 0.338209490 0.394096650 0.148475970 0.663469280 0.547834790 0.492472340 0.106007610 0.581503610 0.582496950 0.438356760 0.819792460 0.699161100 0.251716910 0.822138290 0.719464160 0.587254640 0.648245240 0.739339900 0.107799590 0.642078270 0.834194880 0.411219300 0.883202950 0.948084180 0.281861570 0.883290100 0.978991520 0.593944250 0.978741430 0.838092200 0.183154540 0.930289090 0.832071630 0.486296070 0.720409540 0.913009030 0.191921700 0.686983490 0.908903300 0.519542310 0.769855280 0.625497020 0.360065400 0.672112140 0.573442070 0.665291440 0.513820880 0.684917630 0.334504850 0.399428880 0.618655800 0.673495320 0.561405290 0.337445050 0.700697760 0.543614440 0.278227640 0.587536350 0.833352090 0.783904710 0.699584600 0.120843710 0.366015530 0.671686560 0.157293690 0.650518610 0.621371340 0.758699980 0.434725690 0.760855980 0.523640690 0.570307070 0.765870200 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 0.613122190 0.233038760 0.563535620 0.081116580 0.018242130 0.618336060 0.770830930 0.861236180 0.695997300 0.145975170 0.268574740 0.672694140 0.105616000 0.618471240 0.654618130 0.829770930 0.503352010 0.766739480 0.551973690 0.557889330 0.805704290 0.371571400 0.681344220 0.703138620 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 0.30380246 0.08998110 0.60953018 0.09417061 0.39896727 0.14995449 0.08716645 0.38342137 0.46284539 0.34520987 0.37230927 0.22890768 0.34060785 0.35118440 0.53722566 0.12259671 0.63264826 0.38225213 0.37335339 0.62571825 0.30694025 0.31601745 0.59876801 0.61368002 0.10725727 0.89748195 0.14686150 0.08202856 0.87745348 0.46384213 0.35336130 0.87321300 0.22877302 0.33893480 0.84193519 0.53860910 0.61853669 0.17465921 0.38700793 0.86320753 0.10037213 0.30847937 0.81144963 0.12307075 0.61707159 0.59040719 0.37046958 0.14881655 0.59376025 0.42614900 0.46126375 0.84064290 0.34901756 0.22976538 0.83156096 0.35393644 0.53618719 0.62591539 0.68028504 0.38542393 0.86960498 0.60608891 0.30535343 0.81460949 0.65823496 0.65356121 0.59771378 0.87099519 0.14787894 0.58378044 0.92634121 0.46350422 0.85074049 0.85176918 0.22671377 0.83408602 0.85646251 0.54541743 0.96403736 0.38938866 0.65056958 0.54320852 0.21911524 0.65350379 0.62568268 0.48350754 0.72197885 0.06521323 0.01868061 0.10363163 0.07512780 0.03219933 0.43876793 0.29509942 0.24422057 0.26869397 0.30656336 0.18928949 0.55303995 0.14804312 0.27213985 0.10788082 0.14981286 0.28003346 0.41526897 0.41179944 0.49303998 0.26817139 0.35311901 0.44276068 0.59533409 0.45881119 0.31238669 0.18437130 0.44207041 0.37839730 0.48094059 0.21634445 0.43897062 0.19468630 0.19130451 0.40616172 0.51460224 0.26096899 0.07372106 0.35657972 0.15045139 0.07542010 0.63686871 0.00764254 0.14816202 0.33641178 0.89576811 0.23217709 0.65791436 0.04441761 0.52379919 0.10999484 0.06452902 0.53055514 0.43155243 0.30195230 0.74561976 0.26851751 0.37242382 0.68847130 0.55963869 0.15943129 0.76608116 0.10693936 0.13767428 0.78175345 0.41241050 0.41538383 0.99571129 0.26858507 0.37212366 0.94413337 0.59181796 0.47022891 0.81286657 0.18587890 0.43347012 0.87370500 0.48392330 0.22715011 0.93844633 0.19245696 0.18019265 0.86856310 0.51994155 0.27071282 0.58083380 0.35870720 0.02235917 0.64577159 0.32727112 0.93230588 0.54568700 0.67738408 0.55160238 0.99127929 0.10480032 0.56917970 0.08372651 0.44178686 0.81106775 0.19838246 0.25677586 0.78060031 0.20079697 0.55610322 0.64412935 0.24029222 0.10856344 0.65244655 0.32815929 0.41049812 0.87271457 0.44835644 0.28384514 0.91442601 0.43058692 0.58627251 0.96875368 0.33279007 0.18618192 0.94009310 0.32996350 0.48741229 0.70990264 0.40877974 0.19483602 0.69965062 0.43749576 0.51475921 0.75243957 0.10097192 0.36011575 0.66701506 0.09990495 0.65240091 0.50189555 0.18942720 0.33820949 0.39409665 0.14847597 0.66346928 0.54783479 0.49247234 0.10600761 0.58150361 0.58249695 0.43835676 0.81979246 0.69916110 0.25171691 0.82213829 0.71946416 0.58725464 0.64824524 0.73933990 0.10779959 0.64207827 0.83419488 0.41121930 0.88320295 0.94808418 0.28186157 0.88329010 0.97899152 0.59394425 0.97874143 0.83809220 0.18315454 0.93028909 0.83207163 0.48629607 0.72040954 0.91300903 0.19192170 0.68698349 0.90890330 0.51954231 0.76985528 0.62549702 0.36006540 0.67211214 0.57344207 0.66529144 0.51382088 0.68491763 0.33450485 0.39942888 0.61865580 0.67349532 0.56140529 0.33744505 0.70069776 0.54361444 0.27822764 0.58753635 0.83335209 0.78390471 0.69958460 0.12084371 0.36601553 0.67168656 0.15729369 0.65051861 0.62137134 0.75869998 0.43472569 0.76085598 0.52364069 0.57030707 0.76587020 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 0.61312219 0.23303876 0.56353562 0.08111658 0.01824213 0.61833606 0.77083093 0.86123618 0.69599730 0.14597517 0.26857474 0.67269414 0.10561600 0.61847124 0.65461813 0.82977093 0.50335201 0.76673948 0.55197369 0.55788933 0.80570429 0.37157140 0.68134422 0.70313862 position of ions in cartesian coordinates (Angst): 1.18677437 1.28160999 9.04997222 3.58065319 1.22215551 7.20236557 2.96034839 0.87680463 14.27987801 0.91762856 3.88766475 3.51308581 0.84937778 3.73618052 10.84339369 3.36383544 3.62790067 5.36277588 3.31899188 3.42205317 12.58595085 1.19462157 6.16472709 8.95528058 3.63807491 6.09719886 7.19089796 3.07937516 5.83458710 14.37709913 1.04514916 8.74535132 3.44062423 0.79931254 8.55018749 10.86674499 3.44326558 8.50886690 5.35962111 3.30268915 8.20408591 12.61836164 6.02721944 1.70193523 9.06669794 8.41137040 0.97805815 7.22695597 7.90702486 1.19924077 14.45655575 5.75311659 3.60997414 3.48642651 5.78578988 4.15253222 10.80633953 8.19149342 3.40093879 5.38286980 8.10299609 3.44886993 12.56162191 6.09911985 6.62891512 9.02958850 8.47370920 5.90592429 7.15372244 7.93781555 6.41405209 15.31142289 5.82431434 8.48725585 3.46446049 5.68854342 9.02656518 10.85882854 8.28988757 8.29991146 5.31137766 8.12760109 8.34564477 12.77786502 9.39388853 3.79432771 15.24133594 5.29319765 2.13512902 15.31007767 6.09685225 4.71145219 16.91428946 0.63545858 0.18202984 2.42784867 0.73206932 0.31376058 10.27931466 2.87554318 2.37976338 6.29487635 2.98725148 1.84449736 12.95644298 1.44257954 2.65181778 2.52739733 1.45982445 2.72873564 9.72878854 4.01270552 4.80433934 6.28263351 3.44090463 4.31440175 13.94729655 4.47080305 3.04399587 4.31939182 4.30767554 3.68722438 11.26732224 2.10812955 4.27747019 4.56104834 1.86413236 3.95776977 12.05593661 2.54296535 0.71836160 8.35383557 1.46604649 0.73491759 14.92035634 0.07447136 1.44373813 7.88134753 8.72865111 2.26240786 15.41340709 0.43281941 5.10406692 2.57692391 0.62879142 5.16989906 10.11027223 2.94231984 7.26555754 6.29074230 3.62901688 6.70868466 13.11103614 1.55354951 7.46493997 2.50534111 1.34154224 7.61765578 9.66182122 4.04763296 9.70252944 6.29232507 3.62609202 9.19993768 13.86492179 4.58206097 7.92083198 4.35471139 4.22387156 8.51366111 11.33720022 2.21342336 9.14452134 4.50882007 1.75585484 8.46355679 12.18102425 2.63791235 5.65983041 8.40367750 0.21787491 6.29260502 7.66720307 9.08468683 5.31734875 15.86953746 5.37499010 9.65934261 2.45522836 5.54626913 0.81585791 10.35004118 7.90330370 1.93310217 6.01566268 7.60641921 1.95662993 13.02820829 6.27660251 2.34148429 2.54338953 6.35764797 3.19768913 9.61701860 8.50401004 4.36892863 6.64983311 8.91045966 4.19577674 13.73500476 9.43984586 3.24281293 4.36181044 9.16056800 3.21526993 11.41893916 6.91751849 3.98328060 4.56455593 6.81761953 4.26309868 12.05961405 7.33201195 0.98390270 8.43667655 6.49960819 0.97350580 15.28423975 4.89063085 1.84583925 7.92346370 3.84020387 1.44679736 15.54354598 5.33827750 4.79880807 2.48351236 5.66635726 5.67603668 10.26968190 7.98832006 6.81284949 5.89714322 8.01117858 7.01068900 13.75801378 6.31670906 7.20436457 2.52549430 6.25661613 8.12866185 9.63391417 8.60621217 9.23843564 6.60336267 8.60706139 9.53960665 13.91473583 9.53716969 8.16663859 4.29088595 9.06503459 8.10797223 11.39278871 7.01990109 8.89665215 4.49628017 6.69418696 8.85664460 12.17167099 7.50171620 6.09504312 8.43549697 6.54927577 5.58780303 15.58623496 5.00683508 6.67405656 7.83667258 3.89216282 6.02838009 15.77843284 5.47051280 3.28817255 16.41572290 5.29715306 2.71113916 13.76461360 8.12044944 7.63861834 16.38964414 1.17753978 3.56657245 15.73605779 1.53272005 6.33886150 14.55728891 7.39301539 4.23610624 17.82509043 5.10252245 5.55725459 17.94256197 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 5.97445882 2.27080425 13.20233217 0.79042591 0.17775715 14.48617935 7.51122325 8.39216093 16.30560203 1.42242877 2.61707821 15.75966305 1.02915610 6.02658167 15.33618407 8.08555347 4.90482306 17.96292718 5.37860827 5.43625216 18.87578228 3.62071062 6.63923611 16.47290659 -------------------------------------------------------------------------------------------------------- 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 426143. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12077. 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 1348 Maximum index for augmentation-charges 1354 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4236467E+04 (-0.2386301E+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 = 46158.89096479 -Hartree energ DENC = -76264.73797887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.91374723 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01329918 eigenvalues EBANDS = -1930.67317348 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.46677525 eV energy without entropy = 4236.45347607 energy(sigma->0) = 4236.46234219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4664227E+04 (-0.4564156E+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 = 46158.89096479 -Hartree energ DENC = -76264.73797887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.91374723 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01086112 eigenvalues EBANDS = -6594.89801534 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.76050466 eV energy without entropy = -427.77136578 energy(sigma->0) = -427.76412503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5151582E+03 (-0.5129840E+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 = 46158.89096479 -Hartree energ DENC = -76264.73797887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.91374723 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.19002607 eigenvalues EBANDS = -7110.23537548 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.91869985 eV energy without entropy = -943.10872592 energy(sigma->0) = -942.98204187 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1229827E+02 (-0.1225308E+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 = 46158.89096479 -Hartree energ DENC = -76264.73797887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.91374723 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.19453324 eigenvalues EBANDS = -7122.53814897 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.21696617 eV energy without entropy = -955.41149941 energy(sigma->0) = -955.28181058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4040854E+00 (-0.4035421E+00) number of electron 560.0000458 magnetization augmentation part 51.8773932 magnetization Broyden mixing: rms(total) = 0.81254E+01 rms(broyden)= 0.81198E+01 rms(prec ) = 0.84380E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.89096479 -Hartree energ DENC = -76264.73797887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.91374723 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.19429997 eigenvalues EBANDS = -7122.94200113 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.62105160 eV energy without entropy = -955.81535157 energy(sigma->0) = -955.68581826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1079836E+03 (-0.4712576E+02) number of electron 560.0000384 magnetization augmentation part 42.2386934 magnetization Broyden mixing: rms(total) = 0.37636E+01 rms(broyden)= 0.37613E+01 rms(prec ) = 0.37971E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1339 1.1339 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.89096479 -Hartree energ DENC = -77589.95958625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.75933185 PAW double counting = 45907.70989504 -45511.07283867 entropy T*S EENTRO = 0.06622001 eigenvalues EBANDS = -5749.74865265 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.63749488 eV energy without entropy = -847.70371490 energy(sigma->0) = -847.65956822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3507 total energy-change (2. order) : 0.5653555E+00 (-0.1470358E+01) number of electron 560.0000381 magnetization augmentation part 41.5546323 magnetization Broyden mixing: rms(total) = 0.14768E+01 rms(broyden)= 0.14766E+01 rms(prec ) = 0.15071E+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 = 46158.89096479 -Hartree energ DENC = -77808.53455859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.90711266 PAW double counting = 65536.40022629 -65139.44132390 entropy T*S EENTRO = 0.10891444 eigenvalues EBANDS = -5542.12064610 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.07213943 eV energy without entropy = -847.18105387 energy(sigma->0) = -847.10844424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3255 total energy-change (2. order) : 0.3407378E+00 (-0.1793876E+00) number of electron 560.0000385 magnetization augmentation part 41.7709458 magnetization Broyden mixing: rms(total) = 0.60760E+00 rms(broyden)= 0.60751E+00 rms(prec ) = 0.62631E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4989 1.0713 1.0713 2.3541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.89096479 -Hartree energ DENC = -77923.12086715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.93805314 PAW double counting = 75853.03814240 -75456.10564630 entropy T*S EENTRO = 0.05016866 eigenvalues EBANDS = -5431.13938813 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.73140160 eV energy without entropy = -846.78157026 energy(sigma->0) = -846.74812448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) : 0.8274814E-01 (-0.6964634E-01) number of electron 560.0000385 magnetization augmentation part 41.7009117 magnetization Broyden mixing: rms(total) = 0.15743E+00 rms(broyden)= 0.15706E+00 rms(prec ) = 0.17357E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3761 2.4559 1.1211 1.1211 0.8064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.89096479 -Hartree energ DENC = -78042.79260012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.17160496 PAW double counting = 83000.72238181 -82604.34643909 entropy T*S EENTRO = 0.06678692 eigenvalues EBANDS = -5316.07852372 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.64865346 eV energy without entropy = -846.71544037 energy(sigma->0) = -846.67091576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3561 total energy-change (2. order) : 0.1287026E-01 (-0.1651551E-01) number of electron 560.0000385 magnetization augmentation part 41.6699847 magnetization Broyden mixing: rms(total) = 0.12479E+00 rms(broyden)= 0.12421E+00 rms(prec ) = 0.14085E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2462 2.4994 1.2816 1.0638 0.8299 0.5565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.89096479 -Hartree energ DENC = -78066.75805971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.03082588 PAW double counting = 83232.67667152 -82836.31266977 entropy T*S EENTRO = 0.08111235 eigenvalues EBANDS = -5292.96179925 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.63578320 eV energy without entropy = -846.71689555 energy(sigma->0) = -846.66282065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3453 total energy-change (2. order) : 0.3790853E-01 (-0.5272673E-02) number of electron 560.0000384 magnetization augmentation part 41.6623221 magnetization Broyden mixing: rms(total) = 0.78773E-01 rms(broyden)= 0.78477E-01 rms(prec ) = 0.97978E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2575 2.4801 1.7000 0.9518 0.9518 0.9619 0.4991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.89096479 -Hartree energ DENC = -78081.37283300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.29120661 PAW double counting = 83133.47852459 -82737.07450363 entropy T*S EENTRO = 0.12576414 eigenvalues EBANDS = -5278.65416915 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59787467 eV energy without entropy = -846.72363881 energy(sigma->0) = -846.63979605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 4047 total energy-change (2. order) :-0.3106636E-02 (-0.1812590E-01) number of electron 560.0000383 magnetization augmentation part 41.6686699 magnetization Broyden mixing: rms(total) = 0.12804E+00 rms(broyden)= 0.12738E+00 rms(prec ) = 0.15366E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1154 2.5441 1.3592 1.0719 1.0563 1.0563 0.4442 0.2759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.89096479 -Hartree energ DENC = -78091.52037074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.39230981 PAW double counting = 82853.98560156 -82457.52044429 entropy T*S EENTRO = 0.13322641 eigenvalues EBANDS = -5268.67943983 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.60098131 eV energy without entropy = -846.73420771 energy(sigma->0) = -846.64539011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3588 total energy-change (2. order) : 0.1766410E-01 (-0.1368316E-01) number of electron 560.0000384 magnetization augmentation part 41.6686823 magnetization Broyden mixing: rms(total) = 0.59275E-01 rms(broyden)= 0.58136E-01 rms(prec ) = 0.76452E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0824 2.5561 1.6048 1.0663 1.0663 1.0429 0.5359 0.5359 0.2507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.89096479 -Hartree energ DENC = -78099.76610052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.47054722 PAW double counting = 82908.35978210 -82511.88485951 entropy T*S EENTRO = 0.13609348 eigenvalues EBANDS = -5260.50691575 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58331720 eV energy without entropy = -846.71941069 energy(sigma->0) = -846.62868170 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.6507305E-02 (-0.3264972E-02) number of electron 560.0000384 magnetization augmentation part 41.6663056 magnetization Broyden mixing: rms(total) = 0.31292E-01 rms(broyden)= 0.31100E-01 rms(prec ) = 0.41540E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0738 2.5630 1.8835 1.0934 1.0934 1.0343 0.6293 0.6293 0.5081 0.2296 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.89096479 -Hartree energ DENC = -78108.47827548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.56381028 PAW double counting = 82769.27697360 -82372.77206423 entropy T*S EENTRO = 0.13985710 eigenvalues EBANDS = -5251.91524695 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57680990 eV energy without entropy = -846.71666700 energy(sigma->0) = -846.62342893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.1722065E-02 (-0.1270999E-02) number of electron 560.0000383 magnetization augmentation part 41.6650835 magnetization Broyden mixing: rms(total) = 0.27676E-01 rms(broyden)= 0.27537E-01 rms(prec ) = 0.38117E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1050 2.5502 2.5502 0.9916 0.9916 1.0467 1.0467 0.5455 0.5455 0.5456 0.2366 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.89096479 -Hartree energ DENC = -78119.70326672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.63840973 PAW double counting = 82629.40344327 -82232.86438980 entropy T*S EENTRO = 0.14303295 eigenvalues EBANDS = -5240.80045304 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57508783 eV energy without entropy = -846.71812078 energy(sigma->0) = -846.62276548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3228 total energy-change (2. order) :-0.5451909E-03 (-0.6330615E-03) number of electron 560.0000383 magnetization augmentation part 41.6637766 magnetization Broyden mixing: rms(total) = 0.40179E-01 rms(broyden)= 0.40083E-01 rms(prec ) = 0.54139E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1167 2.5371 2.5371 1.2584 1.2584 1.0422 1.0422 0.7989 0.5190 0.5190 0.5374 0.2335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.89096479 -Hartree energ DENC = -78132.77263476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.71288263 PAW double counting = 82464.34811607 -82067.77062525 entropy T*S EENTRO = 0.14594986 eigenvalues EBANDS = -5227.84745735 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57563302 eV energy without entropy = -846.72158288 energy(sigma->0) = -846.62428298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3237 total energy-change (2. order) : 0.1029902E-02 (-0.1159664E-02) number of electron 560.0000384 magnetization augmentation part 41.6646502 magnetization Broyden mixing: rms(total) = 0.16221E-01 rms(broyden)= 0.15810E-01 rms(prec ) = 0.21546E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1129 2.6972 2.5113 1.3578 1.3578 1.0510 1.0510 0.8115 0.8115 0.5278 0.5278 0.4158 0.2335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.89096479 -Hartree energ DENC = -78140.53989344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73150587 PAW double counting = 82479.82192385 -82083.23635173 entropy T*S EENTRO = 0.14535188 eigenvalues EBANDS = -5220.10527532 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57460312 eV energy without entropy = -846.71995500 energy(sigma->0) = -846.62305375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.1925191E-02 (-0.2971897E-03) number of electron 560.0000384 magnetization augmentation part 41.6647436 magnetization Broyden mixing: rms(total) = 0.97497E-02 rms(broyden)= 0.96715E-02 rms(prec ) = 0.14206E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1192 2.9680 2.5098 1.3253 1.3253 1.1403 1.1403 0.8566 0.8566 0.7815 0.4988 0.4988 0.4145 0.2335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.89096479 -Hartree energ DENC = -78148.05897890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75992045 PAW double counting = 82481.00045636 -82084.40945800 entropy T*S EENTRO = 0.14783213 eigenvalues EBANDS = -5212.62443612 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57652831 eV energy without entropy = -846.72436044 energy(sigma->0) = -846.62580569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) :-0.2649749E-02 (-0.1646887E-03) number of electron 560.0000384 magnetization augmentation part 41.6641110 magnetization Broyden mixing: rms(total) = 0.82268E-02 rms(broyden)= 0.81814E-02 rms(prec ) = 0.11075E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1870 3.5657 2.5876 1.4729 1.4729 1.2987 1.1521 1.0029 1.0029 0.7134 0.7134 0.4931 0.4931 0.4155 0.2335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.89096479 -Hartree energ DENC = -78155.09795583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79117879 PAW double counting = 82484.20178706 -82087.60740882 entropy T*S EENTRO = 0.14856485 eigenvalues EBANDS = -5205.62347990 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57917806 eV energy without entropy = -846.72774291 energy(sigma->0) = -846.62869968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.3828549E-02 (-0.1344931E-03) number of electron 560.0000383 magnetization augmentation part 41.6633386 magnetization Broyden mixing: rms(total) = 0.10477E-01 rms(broyden)= 0.10433E-01 rms(prec ) = 0.13936E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2236 4.1109 2.5853 2.0747 1.1320 1.1320 1.1980 1.1327 1.1327 0.7628 0.7301 0.7301 0.4958 0.4958 0.4081 0.2335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.89096479 -Hartree energ DENC = -78162.75392593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81104735 PAW double counting = 82495.38758586 -82098.79261505 entropy T*S EENTRO = 0.14965504 eigenvalues EBANDS = -5197.99288967 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58300661 eV energy without entropy = -846.73266166 energy(sigma->0) = -846.63289163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.1462220E-02 (-0.1353366E-03) number of electron 560.0000384 magnetization augmentation part 41.6635245 magnetization Broyden mixing: rms(total) = 0.53188E-02 rms(broyden)= 0.52259E-02 rms(prec ) = 0.63315E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2342 4.6232 2.5971 2.2203 1.2111 1.2111 1.2629 1.1098 1.1098 0.7770 0.7770 0.7433 0.5003 0.5003 0.2335 0.4685 0.4026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.89096479 -Hartree energ DENC = -78165.13753083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81146265 PAW double counting = 82512.68648309 -82116.09343808 entropy T*S EENTRO = 0.14910600 eigenvalues EBANDS = -5195.60868744 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58446883 eV energy without entropy = -846.73357483 energy(sigma->0) = -846.63417083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1158787E-02 (-0.2543559E-04) number of electron 560.0000384 magnetization augmentation part 41.6637168 magnetization Broyden mixing: rms(total) = 0.33208E-02 rms(broyden)= 0.33123E-02 rms(prec ) = 0.40443E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2740 5.4007 2.6398 2.3791 1.3252 1.1989 1.1989 1.1274 1.1274 0.9150 0.7612 0.7612 0.5969 0.5969 0.4938 0.4938 0.2335 0.4086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.89096479 -Hartree energ DENC = -78167.18920298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81418592 PAW double counting = 82521.44915932 -82124.85769187 entropy T*S EENTRO = 0.14938584 eigenvalues EBANDS = -5193.55959963 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58562762 eV energy without entropy = -846.73501346 energy(sigma->0) = -846.63542290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3021 total energy-change (2. order) :-0.8410330E-03 (-0.7074386E-05) number of electron 560.0000384 magnetization augmentation part 41.6636337 magnetization Broyden mixing: rms(total) = 0.19188E-02 rms(broyden)= 0.19149E-02 rms(prec ) = 0.24028E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3095 5.9938 2.7421 2.4966 1.6684 1.1285 1.1285 1.0859 1.0859 0.8086 0.8086 0.9018 0.9018 0.5935 0.5935 0.4964 0.4964 0.2335 0.4075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.89096479 -Hartree energ DENC = -78168.43905676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81450995 PAW double counting = 82528.11556779 -82131.52631317 entropy T*S EENTRO = 0.14943520 eigenvalues EBANDS = -5192.30874744 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58646865 eV energy without entropy = -846.73590385 energy(sigma->0) = -846.63628039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2355 total energy-change (2. order) :-0.5008394E-03 (-0.4117194E-05) number of electron 560.0000384 magnetization augmentation part 41.6635666 magnetization Broyden mixing: rms(total) = 0.13820E-02 rms(broyden)= 0.13703E-02 rms(prec ) = 0.17036E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3853 6.7335 2.9556 2.6216 2.0099 1.3477 1.3477 1.0176 1.0176 1.0022 0.9479 0.9479 0.7800 0.7800 0.5889 0.5889 0.4967 0.4967 0.2335 0.4075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.89096479 -Hartree energ DENC = -78169.12118783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81456936 PAW double counting = 82532.26259799 -82135.67478235 entropy T*S EENTRO = 0.14938240 eigenvalues EBANDS = -5191.62568484 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58696949 eV energy without entropy = -846.73635189 energy(sigma->0) = -846.63676362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.3521633E-03 (-0.3293085E-05) number of electron 560.0000384 magnetization augmentation part 41.6635551 magnetization Broyden mixing: rms(total) = 0.89900E-03 rms(broyden)= 0.89129E-03 rms(prec ) = 0.11632E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4155 7.3034 3.1680 2.5347 2.2200 1.6248 1.1198 1.1198 1.0927 1.0927 0.9259 0.9259 0.7838 0.7838 0.7077 0.7077 0.2335 0.4965 0.4965 0.4074 0.5653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.89096479 -Hartree energ DENC = -78169.47455574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81410050 PAW double counting = 82532.10498065 -82135.51747854 entropy T*S EENTRO = 0.14919089 eigenvalues EBANDS = -5191.27169519 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58732165 eV energy without entropy = -846.73651254 energy(sigma->0) = -846.63705195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.9712954E-04 (-0.1621677E-05) number of electron 560.0000384 magnetization augmentation part 41.6635325 magnetization Broyden mixing: rms(total) = 0.57787E-03 rms(broyden)= 0.57707E-03 rms(prec ) = 0.71983E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3673 7.2737 3.1707 2.5439 2.1648 1.6529 1.1383 1.1383 1.1031 1.1031 0.8998 0.8998 0.7896 0.7896 0.7069 0.7069 0.2335 0.4964 0.4964 0.5474 0.4076 0.4505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.89096479 -Hartree energ DENC = -78169.59893397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81402585 PAW double counting = 82531.01736026 -82134.42976043 entropy T*S EENTRO = 0.14922076 eigenvalues EBANDS = -5191.14746703 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58741878 eV energy without entropy = -846.73663954 energy(sigma->0) = -846.63715904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.1642801E-04 (-0.3204103E-06) number of electron 560.0000384 magnetization augmentation part 41.6635473 magnetization Broyden mixing: rms(total) = 0.49170E-03 rms(broyden)= 0.49132E-03 rms(prec ) = 0.59435E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3848 7.2757 3.2001 2.5358 1.9749 1.9749 1.2220 1.2220 1.1055 1.1055 0.9627 0.9627 0.8004 0.8004 0.8633 0.8633 0.2335 0.7639 0.4966 0.4966 0.4074 0.5991 0.5991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.89096479 -Hartree energ DENC = -78169.59615229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81405581 PAW double counting = 82530.79184989 -82134.20417451 entropy T*S EENTRO = 0.14922404 eigenvalues EBANDS = -5191.15037394 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58743521 eV energy without entropy = -846.73665925 energy(sigma->0) = -846.63717656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1941 total energy-change (2. order) :-0.3317867E-04 (-0.2558722E-06) number of electron 560.0000384 magnetization augmentation part 41.6635549 magnetization Broyden mixing: rms(total) = 0.37726E-03 rms(broyden)= 0.37637E-03 rms(prec ) = 0.45298E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4424 7.8199 3.5834 2.5349 2.4647 2.1048 1.3486 1.1751 1.1751 1.0274 1.0274 0.9940 0.9940 0.7874 0.7874 0.8746 0.8746 0.2335 0.7569 0.4965 0.4965 0.4074 0.6093 0.6004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.89096479 -Hartree energ DENC = -78169.59404421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81400988 PAW double counting = 82530.36194395 -82133.77416126 entropy T*S EENTRO = 0.14921818 eigenvalues EBANDS = -5191.15257071 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58746839 eV energy without entropy = -846.73668657 energy(sigma->0) = -846.63720778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.3079186E-04 (-0.1976414E-06) number of electron 560.0000384 magnetization augmentation part 41.6635600 magnetization Broyden mixing: rms(total) = 0.24122E-03 rms(broyden)= 0.23878E-03 rms(prec ) = 0.29525E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4558 7.9480 3.8434 2.6024 2.6024 1.9667 1.4808 1.1507 1.1507 1.0962 1.0962 0.9996 0.9996 1.0578 1.0244 0.7850 0.7850 0.7649 0.7649 0.2335 0.4965 0.4965 0.4074 0.5931 0.5931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.89096479 -Hartree energ DENC = -78169.61365699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81413859 PAW double counting = 82529.39522260 -82132.80724774 entropy T*S EENTRO = 0.14916099 eigenvalues EBANDS = -5191.13325240 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58749918 eV energy without entropy = -846.73666017 energy(sigma->0) = -846.63721951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.5268623E-05 (-0.1269450E-06) number of electron 560.0000384 magnetization augmentation part 41.6635600 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.89096479 -Hartree energ DENC = -78169.60605467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81420362 PAW double counting = 82529.28939704 -82132.70138229 entropy T*S EENTRO = 0.14912706 eigenvalues EBANDS = -5191.14093100 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58750445 eV energy without entropy = -846.73663151 energy(sigma->0) = -846.63721347 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -90.0952 2 -90.1113 3 -90.1459 4 -89.9218 5 -89.9670 6 -90.1067 7 -90.2717 8 -90.0460 9 -90.0660 10 -89.6372 11 -89.9212 12 -90.2223 13 -90.1043 14 -90.0172 15 -90.2180 16 -90.0721 17 -90.9475 18 -89.9256 19 -90.1866 20 -90.0757 21 -90.2479 22 -90.0128 23 -89.9990 24 -90.5322 25 -89.9264 26 -90.3323 27 -90.0867 28 -91.0758 29 -90.6474 30 -90.3833 31 -90.1337 32 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-802.00492 -794.04582 -778.10383 -8.79747 -1.38830 -2.14234 augment 337.17039 330.63938 328.81324 -0.47690 0.29453 2.71163 Kinetic 10563.75436 10458.98291 10427.74914 -9.71071 3.39115 40.99975 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.3318064 -24.7370762 -41.7071815 6.7912588 0.3096293 0.8999517 in kB -11.0426053 -17.8166723 -30.0392487 4.8913473 0.2230079 0.6481827 external PRESSURE = -19.6328421 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 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-.605E+01 -.550E+01 -.127E+01 0.206E-03 0.766E-05 0.373E-03 -.635E+01 -.387E+01 -.195E+03 0.832E+01 0.306E+01 0.202E+03 -.206E+01 0.843E+00 -.769E+01 0.569E-04 -.113E-03 0.583E-03 0.356E+02 -.773E+02 -.203E+03 -.379E+02 0.827E+02 0.210E+03 0.218E+01 -.532E+01 -.635E+01 -.149E-03 0.536E-03 0.835E-03 ----------------------------------------------------------------------------------------------- -.921E+02 -.845E+02 0.476E+02 0.206E-12 0.398E-12 0.114E-11 0.921E+02 0.845E+02 -.474E+02 0.741E-03 -.644E-02 -.893E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.18677 1.28161 9.04997 -0.036052 0.027746 0.024588 3.58065 1.22216 7.20237 -0.058370 -0.053284 0.027347 2.96035 0.87680 14.27988 0.043854 -0.014254 0.013308 0.91763 3.88766 3.51309 -0.025191 -0.008067 0.092860 0.84938 3.73618 10.84339 -0.207511 0.289797 -0.635789 3.36384 3.62790 5.36278 0.018310 0.007561 0.074639 3.31899 3.42205 12.58595 -0.001254 -0.020671 0.010121 1.19462 6.16473 8.95528 -0.038468 -0.144241 0.107670 3.63807 6.09720 7.19090 0.024058 0.018379 0.109340 3.07938 5.83459 14.37710 0.104047 -0.009915 0.256874 1.04515 8.74535 3.44062 0.021142 -0.006997 0.099849 0.79931 8.55019 10.86674 0.195688 -0.049594 -0.066057 3.44327 8.50887 5.35962 -0.006647 -0.042051 0.106105 3.30269 8.20409 12.61836 0.028116 0.066247 -0.058257 6.02722 1.70194 9.06670 0.055105 -0.092857 -0.219907 8.41137 0.97806 7.22696 0.067362 0.003048 0.010360 7.90702 1.19924 14.45656 -0.016999 -0.003528 0.038622 5.75312 3.60997 3.48643 0.012488 0.015599 0.092580 5.78579 4.15253 10.80634 -0.181941 0.876814 -0.307968 8.19149 3.40094 5.38287 0.024367 0.006044 0.093329 8.10300 3.44887 12.56162 0.002988 0.040807 0.029857 6.09912 6.62892 9.02959 -0.062391 -0.055757 0.123004 8.47371 5.90592 7.15372 -0.006730 0.034108 0.086602 7.93782 6.41405 15.31142 -0.027521 0.055547 0.005471 5.82431 8.48726 3.46446 -0.002426 0.014085 0.092912 5.68854 9.02657 10.85883 0.351194 -0.654651 0.542562 8.28989 8.29991 5.31138 0.006627 -0.008213 0.134521 8.12760 8.34564 12.77787 0.013038 0.045036 -0.017928 9.39389 3.79433 15.24134 -0.007253 -0.015307 -0.029268 5.29320 2.13513 15.31008 0.011913 -0.055371 -0.057007 6.09685 4.71145 16.91429 -0.188139 0.183822 0.199982 0.63546 0.18203 2.42785 -0.013550 -0.007476 -0.033325 0.73207 0.31376 10.27931 -0.121966 0.017134 -0.098059 2.87554 2.37976 6.29488 -0.006467 0.043368 -0.023671 2.98725 1.84450 12.95644 -0.002888 0.024849 -0.026768 1.44258 2.65182 2.52740 0.006883 0.005315 -0.043659 1.45982 2.72874 9.72879 -0.024581 -0.077783 -0.034783 4.01271 4.80434 6.28263 0.007332 -0.111006 -0.061089 3.44090 4.31440 13.94730 -0.010808 0.027298 0.025313 4.47080 3.04400 4.31939 0.059308 -0.023354 -0.054481 4.30768 3.68722 11.26732 -0.510026 -0.660220 1.349546 2.10813 4.27747 4.56105 -0.071871 0.018604 -0.058549 1.86413 3.95777 12.05594 0.009397 -0.003965 0.007512 2.54297 0.71836 8.35384 0.042080 -0.000466 -0.027189 1.46605 0.73492 14.92036 0.009145 0.005730 0.010647 0.07447 1.44374 7.88135 -0.020028 0.027643 -0.041999 8.72865 2.26241 15.41341 0.000427 0.042604 0.001543 0.43282 5.10407 2.57692 0.003024 -0.001557 -0.021340 0.62879 5.16990 10.11027 -0.215609 0.099109 -0.313238 2.94232 7.26556 6.29074 -0.023585 0.084295 -0.069865 3.62902 6.70868 13.11104 -0.015484 -0.021789 -0.039311 1.55355 7.46494 2.50534 0.000609 -0.013617 -0.035480 1.34154 7.61766 9.66182 -0.027908 0.085550 0.060552 4.04763 9.70253 6.29233 0.017386 -0.064012 -0.046205 3.62609 9.19994 13.86492 -0.017359 0.003019 0.027741 4.58206 7.92083 4.35471 0.065646 0.006867 -0.046725 4.22387 8.51366 11.33720 0.410637 0.287919 -0.527193 2.21342 9.14452 4.50882 -0.071458 0.020191 -0.059157 1.75585 8.46356 12.18102 -0.009550 0.028132 0.006122 2.63791 5.65983 8.40368 0.021942 0.019696 -0.054178 0.21787 6.29261 7.66720 0.004473 0.044096 -0.052640 9.08469 5.31735 15.86954 0.056363 -0.014402 0.002564 5.37499 9.65934 2.45523 0.031985 -0.020110 -0.030512 5.54627 0.81586 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0.291537 0.94317 1.12583 2.52410 -0.000798 -0.005041 0.005993 1.88421 2.93589 1.71068 0.006933 -0.012349 0.020085 0.87289 5.99837 2.57787 -0.000402 -0.007911 0.011442 1.98471 7.71363 1.67129 0.001190 -0.009803 0.034831 5.71013 0.85173 2.54231 0.001196 -0.014254 -0.011753 6.65283 2.60701 1.68821 0.001953 -0.006657 0.025697 5.71277 5.72099 2.54868 0.005538 -0.006522 0.008854 6.70632 7.45709 1.67235 0.007870 -0.012100 0.031382 5.97446 2.27080 13.20233 -0.019265 0.025676 0.019918 0.79043 0.17776 14.48618 -0.029552 -0.010329 -0.008537 7.51122 8.39216 16.30560 0.031223 -0.002384 0.020579 1.42243 2.61708 15.75966 0.001686 0.018657 -0.000545 1.02916 6.02658 15.33618 -0.009538 0.011307 -0.027565 8.08555 4.90482 17.96293 0.009472 -0.057033 -0.006725 5.37861 5.43625 18.87578 -0.087887 0.029168 -0.399366 3.62071 6.63924 16.47291 -0.061262 0.106300 0.107578 ----------------------------------------------------------------------------------- total drift: -0.010257 -0.014007 0.031733 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.5875044512 eV energy without entropy= -846.7366315121 energy(sigma->0) = -846.63721347 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.985 0.502 2.116 4 0.627 0.982 0.504 2.113 5 0.623 0.996 0.530 2.149 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 0.631 0.990 0.505 2.126 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 2.162 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.950 0.474 2.044 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.131 20 0.617 0.981 0.520 2.118 21 0.637 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 0.618 0.935 0.459 2.011 25 0.629 0.983 0.501 2.112 26 0.615 0.966 0.502 2.083 27 0.617 0.981 0.519 2.116 28 0.598 0.886 0.427 1.911 29 0.622 0.949 0.467 2.038 30 0.626 0.976 0.495 2.097 31 0.621 0.949 0.468 2.038 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 2.975 0.006 4.217 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.232 2.996 0.005 4.234 39 1.237 2.996 0.006 4.240 40 1.235 2.990 0.006 4.230 41 1.234 2.977 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 2.971 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 2.998 0.005 4.236 50 1.234 2.989 0.006 4.229 51 1.240 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 2.986 0.007 4.233 56 1.235 2.990 0.006 4.231 57 1.232 3.007 0.005 4.245 58 1.234 2.992 0.005 4.231 59 1.234 2.997 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 2.951 0.006 4.199 63 1.239 2.972 0.009 4.220 64 1.235 2.993 0.006 4.233 65 1.233 2.998 0.006 4.237 66 1.243 2.989 0.007 4.239 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 2.999 0.006 4.243 75 1.231 3.006 0.005 4.242 76 1.241 2.953 0.007 4.200 77 1.231 3.006 0.005 4.241 78 1.242 2.973 0.007 4.223 79 1.238 2.974 0.009 4.221 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.235 82 1.228 2.964 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 1.233 2.948 0.005 4.186 87 1.229 3.008 0.004 4.242 88 1.238 2.956 0.005 4.199 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 4.245 92 1.240 2.967 0.006 4.214 93 1.230 3.008 0.005 4.243 94 1.241 2.976 0.010 4.226 95 1.229 3.003 0.005 4.236 96 1.247 2.977 0.011 4.234 97 1.244 2.954 0.011 4.208 98 1.247 2.955 0.011 4.213 99 1.245 2.958 0.010 4.213 100 1.245 2.953 0.011 4.209 101 1.248 2.937 0.011 4.196 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 0.148 0.006 0.000 0.154 112 0.152 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 0.153 0.006 0.000 0.159 116 0.152 0.005 0.000 0.158 117 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 108.15 239.30 16.11 363.56 total amount of memory used by VASP MPI-rank0 426143. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12077. 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): 1083.819 User time (sec): 875.563 System time (sec): 208.256 Elapsed time (sec): 1084.395 Maximum memory used (kb): 951780. Average memory used (kb): N/A Minor page faults: 326036 Major page faults: 0 Voluntary context switches: 24945