iterations/neb0_image09_iter10_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status: runningvasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.06.30 22:33:05 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 0.089 0.610- 55 1.62 45 1.63 78 1.64 35 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- 43 1.64 39 1.65 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 0.319 0.599 0.616- 94 1.61 39 1.63 99 1.64 51 1.65 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 0.841 0.539- 57 1.61 51 1.62 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 0.812 0.122 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 0.831 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 0.816 0.657 0.653- 97 1.64 92 1.65 82 1.66 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 0.835 0.857 0.545- 90 1.64 82 1.66 88 1.68 86 1.71 29 0.964 0.389 0.650- 98 1.63 70 1.63 62 1.68 47 1.68 30 0.545 0.216 0.653- 95 1.61 78 1.63 96 1.65 76 1.68 31 0.618 0.488 0.722- 101 1.61 95 1.66 92 1.68 100 1.70 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 0.308 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 0.354 0.442 0.596- 10 1.63 7 1.65 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 0.151 0.076 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 0.374 0.687 0.560- 14 1.62 10 1.65 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 0.943 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 0.181 0.868 0.520- 14 1.63 12 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 0.935 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 0.200 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 0.430 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 0.668 0.095 0.651- 17 1.65 30 1.68 77 0.502 0.189 0.338- 15 1.62 2 1.62 78 0.394 0.147 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 0.824 0.719 0.587- 28 1.66 24 1.66 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 0.885 0.979 0.593- 17 1.66 28 1.71 87 0.979 0.838 0.183- 27 1.62 11 1.62 88 0.930 0.832 0.486- 12 1.63 28 1.68 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 0.674 0.570 0.663- 24 1.65 31 1.68 93 0.514 0.685 0.335- 22 1.62 9 1.62 94 0.397 0.621 0.676- 117 0.96 10 1.61 95 0.566 0.334 0.701- 30 1.61 31 1.66 96 0.545 0.278 0.588- 110 0.98 30 1.65 97 0.832 0.783 0.699- 112 0.97 24 1.64 98 0.121 0.365 0.672- 113 0.98 29 1.63 99 0.160 0.651 0.622- 114 0.98 10 1.64 100 0.759 0.432 0.759- 115 0.97 31 1.70 101 0.529 0.572 0.768- 116 0.95 31 1.61 102 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 0.614 0.233 0.563- 96 0.98 111 0.081 0.019 0.618- 45 0.98 112 0.770 0.861 0.695- 97 0.97 113 0.146 0.267 0.673- 98 0.98 114 0.106 0.617 0.654- 99 0.98 115 0.831 0.498 0.766- 100 0.97 116 0.552 0.557 0.807- 101 0.95 117 0.373 0.688 0.704- 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 0.304343510 0.089283030 0.609563940 0.094170610 0.398967270 0.149954490 0.087166450 0.383421370 0.462845390 0.345209870 0.372309270 0.228907680 0.340590480 0.350833660 0.537153550 0.122596710 0.632648260 0.382252130 0.373353390 0.625718250 0.306940250 0.319481610 0.598898710 0.615612170 0.107257270 0.897481950 0.146861500 0.082028560 0.877453480 0.463842130 0.353361300 0.873213000 0.228773020 0.339399620 0.841261030 0.538626390 0.618536690 0.174659210 0.387007930 0.863207530 0.100372130 0.308479370 0.812495380 0.122001320 0.616593160 0.590407190 0.370469580 0.148816550 0.593760250 0.426149000 0.461263750 0.840642900 0.349017560 0.229765380 0.831483060 0.353788940 0.536179020 0.625915390 0.680285040 0.385423930 0.869604980 0.606088910 0.305353430 0.816150500 0.657395200 0.652870740 0.597713780 0.870995190 0.147878940 0.583780440 0.926341210 0.463504220 0.850740490 0.851769180 0.226713770 0.834684270 0.856606250 0.545103990 0.964296620 0.388755540 0.650433460 0.545230450 0.215688640 0.653308260 0.618494520 0.487949810 0.722244320 0.065213230 0.018680610 0.103631630 0.075127800 0.032199330 0.438767930 0.295099420 0.244220570 0.268693970 0.307692450 0.188652390 0.552835460 0.148043120 0.272139850 0.107880820 0.149812860 0.280033460 0.415268970 0.411799440 0.493039980 0.268171390 0.353768550 0.442492090 0.595918930 0.458811190 0.312386690 0.184371300 0.442070410 0.378397300 0.480940590 0.216344450 0.438970620 0.194686300 0.191457200 0.405897530 0.514664110 0.260968990 0.073721060 0.356579720 0.150993370 0.075753540 0.636824770 0.007642540 0.148162020 0.336411780 0.895853440 0.231551100 0.657557540 0.044417610 0.523799190 0.109994840 0.064529020 0.530555140 0.431552430 0.301952300 0.745619760 0.268517510 0.374337420 0.687460380 0.560287820 0.159431290 0.766081160 0.106939360 0.137674280 0.781753450 0.412410500 0.415383830 0.995711290 0.268585070 0.371710970 0.943100330 0.592197570 0.470228910 0.812866570 0.185878900 0.433470120 0.873705000 0.483923300 0.227150110 0.938446330 0.192456960 0.180806420 0.868064720 0.519868450 0.270712820 0.580833800 0.358707200 0.022359170 0.645771590 0.327271120 0.935116580 0.546115830 0.676973810 0.551602380 0.991279290 0.104800320 0.569179700 0.083726510 0.441786860 0.811067750 0.198382460 0.256775860 0.781102380 0.200213920 0.555753970 0.644129350 0.240292220 0.108563440 0.652446550 0.328159290 0.410498120 0.872714570 0.448356440 0.283845140 0.914169210 0.430336100 0.586301720 0.968753680 0.332790070 0.186181920 0.940093100 0.329963500 0.487412290 0.709902640 0.408779740 0.194836020 0.699839970 0.437176960 0.514757370 0.752439570 0.100971920 0.360115750 0.668209390 0.095478260 0.651476800 0.501895550 0.189427200 0.338209490 0.394488520 0.147296600 0.663312370 0.547834790 0.492472340 0.106007610 0.581503610 0.582496950 0.438356760 0.819792460 0.699161100 0.251716910 0.823773610 0.719311090 0.586730220 0.648245240 0.739339900 0.107799590 0.642078270 0.834194880 0.411219300 0.883202950 0.948084180 0.281861570 0.885430380 0.978539630 0.593370460 0.978741430 0.838092200 0.183154540 0.930289090 0.832071630 0.486296070 0.720409540 0.913009030 0.191921700 0.687386140 0.908817470 0.519515970 0.769855280 0.625497020 0.360065400 0.673678340 0.569653100 0.663281530 0.513820880 0.684917630 0.334504850 0.397311770 0.620513930 0.675668060 0.566195700 0.333637370 0.700945170 0.544960450 0.277640870 0.587770020 0.831532950 0.782554680 0.699391820 0.121102300 0.364759860 0.671888380 0.159874890 0.650866410 0.621610660 0.758560440 0.431836320 0.758945690 0.528788260 0.572116280 0.768254920 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 0.613909580 0.233344140 0.563345330 0.081343310 0.018593140 0.618351750 0.770168330 0.860549640 0.695492430 0.145693550 0.267261520 0.672563490 0.106493770 0.617400030 0.654163610 0.831350170 0.497856910 0.766030780 0.551866700 0.556547930 0.806918400 0.373090380 0.687705630 0.703752970 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 0.30434351 0.08928303 0.60956394 0.09417061 0.39896727 0.14995449 0.08716645 0.38342137 0.46284539 0.34520987 0.37230927 0.22890768 0.34059048 0.35083366 0.53715355 0.12259671 0.63264826 0.38225213 0.37335339 0.62571825 0.30694025 0.31948161 0.59889871 0.61561217 0.10725727 0.89748195 0.14686150 0.08202856 0.87745348 0.46384213 0.35336130 0.87321300 0.22877302 0.33939962 0.84126103 0.53862639 0.61853669 0.17465921 0.38700793 0.86320753 0.10037213 0.30847937 0.81249538 0.12200132 0.61659316 0.59040719 0.37046958 0.14881655 0.59376025 0.42614900 0.46126375 0.84064290 0.34901756 0.22976538 0.83148306 0.35378894 0.53617902 0.62591539 0.68028504 0.38542393 0.86960498 0.60608891 0.30535343 0.81615050 0.65739520 0.65287074 0.59771378 0.87099519 0.14787894 0.58378044 0.92634121 0.46350422 0.85074049 0.85176918 0.22671377 0.83468427 0.85660625 0.54510399 0.96429662 0.38875554 0.65043346 0.54523045 0.21568864 0.65330826 0.61849452 0.48794981 0.72224432 0.06521323 0.01868061 0.10363163 0.07512780 0.03219933 0.43876793 0.29509942 0.24422057 0.26869397 0.30769245 0.18865239 0.55283546 0.14804312 0.27213985 0.10788082 0.14981286 0.28003346 0.41526897 0.41179944 0.49303998 0.26817139 0.35376855 0.44249209 0.59591893 0.45881119 0.31238669 0.18437130 0.44207041 0.37839730 0.48094059 0.21634445 0.43897062 0.19468630 0.19145720 0.40589753 0.51466411 0.26096899 0.07372106 0.35657972 0.15099337 0.07575354 0.63682477 0.00764254 0.14816202 0.33641178 0.89585344 0.23155110 0.65755754 0.04441761 0.52379919 0.10999484 0.06452902 0.53055514 0.43155243 0.30195230 0.74561976 0.26851751 0.37433742 0.68746038 0.56028782 0.15943129 0.76608116 0.10693936 0.13767428 0.78175345 0.41241050 0.41538383 0.99571129 0.26858507 0.37171097 0.94310033 0.59219757 0.47022891 0.81286657 0.18587890 0.43347012 0.87370500 0.48392330 0.22715011 0.93844633 0.19245696 0.18080642 0.86806472 0.51986845 0.27071282 0.58083380 0.35870720 0.02235917 0.64577159 0.32727112 0.93511658 0.54611583 0.67697381 0.55160238 0.99127929 0.10480032 0.56917970 0.08372651 0.44178686 0.81106775 0.19838246 0.25677586 0.78110238 0.20021392 0.55575397 0.64412935 0.24029222 0.10856344 0.65244655 0.32815929 0.41049812 0.87271457 0.44835644 0.28384514 0.91416921 0.43033610 0.58630172 0.96875368 0.33279007 0.18618192 0.94009310 0.32996350 0.48741229 0.70990264 0.40877974 0.19483602 0.69983997 0.43717696 0.51475737 0.75243957 0.10097192 0.36011575 0.66820939 0.09547826 0.65147680 0.50189555 0.18942720 0.33820949 0.39448852 0.14729660 0.66331237 0.54783479 0.49247234 0.10600761 0.58150361 0.58249695 0.43835676 0.81979246 0.69916110 0.25171691 0.82377361 0.71931109 0.58673022 0.64824524 0.73933990 0.10779959 0.64207827 0.83419488 0.41121930 0.88320295 0.94808418 0.28186157 0.88543038 0.97853963 0.59337046 0.97874143 0.83809220 0.18315454 0.93028909 0.83207163 0.48629607 0.72040954 0.91300903 0.19192170 0.68738614 0.90881747 0.51951597 0.76985528 0.62549702 0.36006540 0.67367834 0.56965310 0.66328153 0.51382088 0.68491763 0.33450485 0.39731177 0.62051393 0.67566806 0.56619570 0.33363737 0.70094517 0.54496045 0.27764087 0.58777002 0.83153295 0.78255468 0.69939182 0.12110230 0.36475986 0.67188838 0.15987489 0.65086641 0.62161066 0.75856044 0.43183632 0.75894569 0.52878826 0.57211628 0.76825492 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 0.61390958 0.23334414 0.56334533 0.08134331 0.01859314 0.61835175 0.77016833 0.86054964 0.69549243 0.14569355 0.26726152 0.67256349 0.10649377 0.61740003 0.65416361 0.83135017 0.49785691 0.76603078 0.55186670 0.55654793 0.80691840 0.37309038 0.68770563 0.70375297 position of ions in cartesian coordinates (Angst): 1.18677437 1.28160999 9.04997222 3.58065319 1.22215551 7.20236557 2.96562055 0.87000241 14.28066893 0.91762856 3.88766475 3.51308581 0.84937778 3.73618052 10.84339369 3.36383544 3.62790067 5.36277588 3.31882263 3.41863545 12.58426148 1.19462157 6.16472709 8.95528058 3.63807491 6.09719886 7.19089796 3.11313104 5.83586068 14.42236492 1.04514916 8.74535132 3.44062423 0.79931254 8.55018749 10.86674499 3.44326558 8.50886690 5.35962111 3.30721851 8.19751668 12.61876670 6.02721944 1.70193523 9.06669794 8.41137040 0.97805815 7.22695597 7.91721498 1.18881990 14.44534724 5.75311659 3.60997414 3.48642651 5.78578988 4.15253222 10.80633953 8.19149342 3.40093879 5.38286980 8.10223701 3.44743264 12.56143050 6.09911985 6.62891512 9.02958850 8.47370920 5.90592429 7.15372244 7.95283164 6.40586920 15.29524678 5.82431434 8.48725585 3.46446049 5.68854342 9.02656518 10.85882854 8.28988757 8.29991146 5.31137766 8.13343063 8.34704541 12.77052184 9.39641484 3.78815838 15.23814696 5.31289998 2.10173913 15.30549686 6.02680852 4.75473909 16.92050881 0.63545858 0.18202984 2.42784867 0.73206932 0.31376058 10.27931466 2.87554318 2.37976338 6.29487635 2.99825369 1.83828926 12.95165225 1.44257954 2.65181778 2.52739733 1.45982445 2.72873564 9.72878854 4.01270552 4.80433934 6.28263351 3.44723396 4.31178452 13.96099800 4.47080305 3.04399587 4.31939182 4.30767554 3.68722438 11.26732224 2.10812955 4.27747019 4.56104834 1.86562022 3.95519542 12.05738608 2.54296535 0.71836160 8.35383557 1.47132772 0.73816673 14.91932693 0.07447136 1.44373813 7.88134753 8.72948259 2.25630801 15.40504763 0.43281941 5.10406692 2.57692391 0.62879142 5.16989906 10.11027223 2.94231984 7.26555754 6.29074230 3.64766361 6.69883393 13.12624375 1.55354951 7.46493997 2.50534111 1.34154224 7.61765578 9.66182122 4.04763296 9.70252944 6.29232507 3.62207064 9.18987141 13.87381517 4.58206097 7.92083198 4.35471139 4.22387156 8.51366111 11.33720022 2.21342336 9.14452134 4.50882007 1.76183561 8.45870041 12.17931169 2.63791235 5.65983041 8.40367750 0.21787491 6.29260502 7.66720307 9.11207519 5.32152740 15.85992579 5.37499010 9.65934261 2.45522836 5.54626913 0.81585791 10.35004118 7.90330370 1.93310217 6.01566268 7.61131154 1.95094850 13.02002617 6.27660251 2.34148429 2.54338953 6.35764797 3.19768913 9.61701860 8.50401004 4.36892863 6.64983311 8.90795732 4.19333267 13.73568908 9.43984586 3.24281293 4.36181044 9.16056800 3.21526993 11.41893916 6.91751849 3.98328060 4.56455593 6.81946462 4.25999219 12.05957094 7.33201195 0.98390270 8.43667655 6.51124612 0.93037072 15.26259000 4.89063085 1.84583925 7.92346370 3.84402238 1.43530521 15.53986994 5.33827750 4.79880807 2.48351236 5.66635726 5.67603668 10.26968190 7.98832006 6.81284949 5.89714322 8.02711366 7.00919744 13.74572784 6.31670906 7.20436457 2.52549430 6.25661613 8.12866185 9.63391417 8.60621217 9.23843564 6.60336267 8.62791696 9.53520329 13.90129326 9.53716969 8.16663859 4.29088595 9.06503459 8.10797223 11.39278871 7.01990109 8.89665215 4.49628017 6.69811051 8.85580825 12.17105390 7.50171620 6.09504312 8.43549697 6.56453732 5.55088210 15.53914743 5.00683508 6.67405656 7.83667258 3.87153303 6.04648630 15.82933510 5.51719208 3.25106930 16.42151914 5.31026901 2.70542148 13.77008794 8.10272316 7.62546322 16.38512775 1.18005956 3.55433680 15.74078596 1.55787209 6.34225058 14.56289563 7.39165567 4.20795129 17.78033676 5.15268202 5.57488411 17.99843042 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 5.98213140 2.27377997 13.19787412 0.79263524 0.18117751 14.48654693 7.50476666 8.38547107 16.29377409 1.41968457 2.60428177 15.75660222 1.03770937 6.01614346 15.32553572 8.10094209 4.85127705 17.94632398 5.37756572 5.42318113 18.90422606 3.63551205 6.70122372 16.48729938 -------------------------------------------------------------------------------------------------------- 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 426148. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12082. 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 1350 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 : 2892 total energy-change (2. order) : 0.4235149E+04 (-0.2386162E+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 = 46143.36530303 -Hartree energ DENC = -76251.31522710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.78889470 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01078220 eigenvalues EBANDS = -1929.76097046 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4235.14869877 eV energy without entropy = 4235.13791657 energy(sigma->0) = 4235.14510470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3357 total energy-change (2. order) :-0.4661787E+04 (-0.4561513E+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 = 46143.36530303 -Hartree energ DENC = -76251.31522710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.78889470 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01544983 eigenvalues EBANDS = -6591.55218103 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.63784417 eV energy without entropy = -426.65329400 energy(sigma->0) = -426.64299411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5161150E+03 (-0.5138727E+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 = 46143.36530303 -Hartree energ DENC = -76251.31522710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.78889470 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.05539946 eigenvalues EBANDS = -7107.70708950 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.75280302 eV energy without entropy = -942.80820248 energy(sigma->0) = -942.77126950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1237074E+02 (-0.1232518E+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 = 46143.36530303 -Hartree energ DENC = -76251.31522710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.78889470 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.05970108 eigenvalues EBANDS = -7120.08212660 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.12353849 eV energy without entropy = -955.18323957 energy(sigma->0) = -955.14343885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4072887E+00 (-0.4067713E+00) number of electron 560.0000480 magnetization augmentation part 51.8904181 magnetization Broyden mixing: rms(total) = 0.81167E+01 rms(broyden)= 0.81111E+01 rms(prec ) = 0.84292E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.36530303 -Hartree energ DENC = -76251.31522710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.78889470 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.05815143 eigenvalues EBANDS = -7120.48786569 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.53082723 eV energy without entropy = -955.58897866 energy(sigma->0) = -955.55021104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1081478E+03 (-0.4710134E+02) number of electron 560.0000408 magnetization augmentation part 42.2460873 magnetization Broyden mixing: rms(total) = 0.37607E+01 rms(broyden)= 0.37584E+01 rms(prec ) = 0.37943E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1331 1.1331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.36530303 -Hartree energ DENC = -77574.52694683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.65401010 PAW double counting = 45855.03119814 -45458.39268889 entropy T*S EENTRO = 0.13067152 eigenvalues EBANDS = -5749.36173004 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.38301197 eV energy without entropy = -847.51368349 energy(sigma->0) = -847.42656914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3525 total energy-change (2. order) : 0.4796847E+00 (-0.1478587E+01) number of electron 560.0000406 magnetization augmentation part 41.5655053 magnetization Broyden mixing: rms(total) = 0.14636E+01 rms(broyden)= 0.14634E+01 rms(prec ) = 0.14925E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2770 1.2770 1.2770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.36530303 -Hartree energ DENC = -77796.42132555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.75034907 PAW double counting = 65423.46386689 -65026.50432500 entropy T*S EENTRO = 0.02787115 eigenvalues EBANDS = -5538.30223786 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.90332727 eV energy without entropy = -846.93119842 energy(sigma->0) = -846.91261765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3974292E+00 (-0.9596714E-01) number of electron 560.0000410 magnetization augmentation part 41.7650368 magnetization Broyden mixing: rms(total) = 0.59765E+00 rms(broyden)= 0.59761E+00 rms(prec ) = 0.61707E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5471 1.0863 1.0863 2.4688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.36530303 -Hartree energ DENC = -77906.55701992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.76211124 PAW double counting = 75475.95797688 -75079.03730666 entropy T*S EENTRO = 0.08759480 eigenvalues EBANDS = -5431.80172843 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50589806 eV energy without entropy = -846.59349287 energy(sigma->0) = -846.53509633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3300 total energy-change (2. order) : 0.7012640E-01 (-0.6074351E-01) number of electron 560.0000408 magnetization augmentation part 41.7143675 magnetization Broyden mixing: rms(total) = 0.15428E+00 rms(broyden)= 0.15372E+00 rms(prec ) = 0.17962E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3281 2.4949 1.0996 1.0996 0.6185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.36530303 -Hartree energ DENC = -78038.21417551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.48580301 PAW double counting = 83085.47897672 -82689.08895988 entropy T*S EENTRO = 0.10378749 eigenvalues EBANDS = -5305.28367751 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43577166 eV energy without entropy = -846.53955915 energy(sigma->0) = -846.47036749 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3399 total energy-change (2. order) : 0.3483566E-01 (-0.1842638E-01) number of electron 560.0000409 magnetization augmentation part 41.6937672 magnetization Broyden mixing: rms(total) = 0.13439E+00 rms(broyden)= 0.13339E+00 rms(prec ) = 0.15637E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1792 2.5324 1.1280 1.1280 0.7251 0.3824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.36530303 -Hartree energ DENC = -78056.29843527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.85846595 PAW double counting = 83039.93411356 -82643.55794948 entropy T*S EENTRO = 0.11587121 eigenvalues EBANDS = -5287.53547599 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40093600 eV energy without entropy = -846.51680721 energy(sigma->0) = -846.43955973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3498 total energy-change (2. order) : 0.2679115E-02 (-0.5969296E-02) number of electron 560.0000409 magnetization augmentation part 41.6775452 magnetization Broyden mixing: rms(total) = 0.10515E+00 rms(broyden)= 0.10434E+00 rms(prec ) = 0.11772E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0935 2.5371 1.3175 1.0430 0.9036 0.4878 0.2721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.36530303 -Hartree energ DENC = -78070.92129993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.12277402 PAW double counting = 82987.11907111 -82590.73184880 entropy T*S EENTRO = 0.12514427 eigenvalues EBANDS = -5273.19457157 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.39825688 eV energy without entropy = -846.52340115 energy(sigma->0) = -846.43997164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3381 total energy-change (2. order) : 0.1655233E-01 (-0.3133498E-02) number of electron 560.0000408 magnetization augmentation part 41.6690487 magnetization Broyden mixing: rms(total) = 0.79387E-01 rms(broyden)= 0.79260E-01 rms(prec ) = 0.91228E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0764 2.5577 1.5732 0.9665 0.9665 0.6980 0.3863 0.3863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.36530303 -Hartree energ DENC = -78081.95726756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.27630763 PAW double counting = 82765.74860868 -82369.32219829 entropy T*S EENTRO = 0.13269565 eigenvalues EBANDS = -5262.34232469 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38170455 eV energy without entropy = -846.51440020 energy(sigma->0) = -846.42593643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3237 total energy-change (2. order) : 0.9457580E-02 (-0.3601635E-02) number of electron 560.0000409 magnetization augmentation part 41.6699396 magnetization Broyden mixing: rms(total) = 0.43873E-01 rms(broyden)= 0.43609E-01 rms(prec ) = 0.55148E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1165 2.5943 2.1070 1.0449 1.0449 0.9210 0.5153 0.3522 0.3522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.36530303 -Hartree energ DENC = -78096.19909576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.39291558 PAW double counting = 82563.45620520 -82166.97406466 entropy T*S EENTRO = 0.13520141 eigenvalues EBANDS = -5248.26588276 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.37224697 eV energy without entropy = -846.50744838 energy(sigma->0) = -846.41731411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3336 total energy-change (2. order) : 0.3586060E-02 (-0.2890543E-02) number of electron 560.0000408 magnetization augmentation part 41.6748631 magnetization Broyden mixing: rms(total) = 0.70471E-01 rms(broyden)= 0.70026E-01 rms(prec ) = 0.83139E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0866 2.5835 2.3062 1.0337 1.0337 0.8410 0.8410 0.4122 0.4122 0.3158 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.36530303 -Hartree energ DENC = -78112.44737345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.48361248 PAW double counting = 82331.20379557 -81934.65548918 entropy T*S EENTRO = 0.13597343 eigenvalues EBANDS = -5232.17165379 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.36866091 eV energy without entropy = -846.50463434 energy(sigma->0) = -846.41398539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) : 0.3493342E-02 (-0.1701075E-02) number of electron 560.0000408 magnetization augmentation part 41.6741992 magnetization Broyden mixing: rms(total) = 0.30712E-01 rms(broyden)= 0.29937E-01 rms(prec ) = 0.39071E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0783 2.5540 2.5540 1.0548 1.0548 0.9597 0.9597 0.6189 0.3711 0.3711 0.2852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.36530303 -Hartree energ DENC = -78121.08357829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.52208401 PAW double counting = 82268.89471303 -81872.33160080 entropy T*S EENTRO = 0.14163233 eigenvalues EBANDS = -5223.59089187 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.36516757 eV energy without entropy = -846.50679990 energy(sigma->0) = -846.41237834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3030 total energy-change (2. order) :-0.4784285E-03 (-0.5895771E-03) number of electron 560.0000408 magnetization augmentation part 41.6735005 magnetization Broyden mixing: rms(total) = 0.28259E-01 rms(broyden)= 0.28181E-01 rms(prec ) = 0.34579E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0739 2.5341 2.5341 1.1396 1.1396 1.0965 1.0965 0.6049 0.6049 0.3848 0.3848 0.2935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.36530303 -Hartree energ DENC = -78130.41933945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57170374 PAW double counting = 82225.34444801 -81828.76698957 entropy T*S EENTRO = 0.14249018 eigenvalues EBANDS = -5214.32043292 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.36564600 eV energy without entropy = -846.50813617 energy(sigma->0) = -846.41314272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.6328294E-03 (-0.5165085E-03) number of electron 560.0000408 magnetization augmentation part 41.6729859 magnetization Broyden mixing: rms(total) = 0.16825E-01 rms(broyden)= 0.16735E-01 rms(prec ) = 0.23208E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0763 2.7908 2.5173 1.6668 1.0400 1.0400 0.8831 0.8831 0.5184 0.5184 0.3837 0.3837 0.2906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.36530303 -Hartree energ DENC = -78137.59704356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60262195 PAW double counting = 82242.15984921 -81845.57816742 entropy T*S EENTRO = 0.14173588 eigenvalues EBANDS = -5207.17774891 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.36627883 eV energy without entropy = -846.50801470 energy(sigma->0) = -846.41352412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.2192332E-02 (-0.5243596E-03) number of electron 560.0000408 magnetization augmentation part 41.6738560 magnetization Broyden mixing: rms(total) = 0.20981E-01 rms(broyden)= 0.20778E-01 rms(prec ) = 0.25934E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1068 3.1836 2.5742 1.6853 1.1350 1.0897 1.0897 0.8069 0.8069 0.3840 0.3840 0.4797 0.4797 0.2900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.36530303 -Hartree energ DENC = -78146.06199267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.62566916 PAW double counting = 82247.64349903 -81851.05013259 entropy T*S EENTRO = 0.14145444 eigenvalues EBANDS = -5198.74944256 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.36847116 eV energy without entropy = -846.50992560 energy(sigma->0) = -846.41562264 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.2653579E-02 (-0.1795867E-03) number of electron 560.0000408 magnetization augmentation part 41.6735417 magnetization Broyden mixing: rms(total) = 0.90932E-02 rms(broyden)= 0.90131E-02 rms(prec ) = 0.11914E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1718 4.0170 2.5581 2.0825 1.1442 1.1442 1.0933 0.9887 0.7163 0.7163 0.3854 0.3854 0.4419 0.4419 0.2900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.36530303 -Hartree energ DENC = -78153.84373696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.65462757 PAW double counting = 82249.42939568 -81852.83277420 entropy T*S EENTRO = 0.14340511 eigenvalues EBANDS = -5191.00451595 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.37112474 eV energy without entropy = -846.51452985 energy(sigma->0) = -846.41892644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.3502830E-02 (-0.1368796E-03) number of electron 560.0000408 magnetization augmentation part 41.6728758 magnetization Broyden mixing: rms(total) = 0.11417E-01 rms(broyden)= 0.11371E-01 rms(prec ) = 0.14360E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2171 4.6558 2.6647 2.4442 1.1965 1.0685 1.0685 0.8018 0.8018 0.8219 0.8219 0.3854 0.3854 0.2896 0.4254 0.4254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.36530303 -Hartree energ DENC = -78160.53007106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.67337106 PAW double counting = 82274.25082378 -81877.65494123 entropy T*S EENTRO = 0.14343803 eigenvalues EBANDS = -5184.33972217 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.37462757 eV energy without entropy = -846.51806560 energy(sigma->0) = -846.42244024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.2075773E-02 (-0.6271566E-04) number of electron 560.0000408 magnetization augmentation part 41.6721632 magnetization Broyden mixing: rms(total) = 0.50725E-02 rms(broyden)= 0.50308E-02 rms(prec ) = 0.59943E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2556 5.3693 2.6921 2.4333 1.5610 1.0561 1.0561 0.9733 0.9733 0.6965 0.6965 0.6596 0.3853 0.3853 0.2896 0.4593 0.4022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.36530303 -Hartree energ DENC = -78163.66232129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.67853745 PAW double counting = 82297.12954455 -81900.53950154 entropy T*S EENTRO = 0.14365100 eigenvalues EBANDS = -5181.20908753 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.37670334 eV energy without entropy = -846.52035434 energy(sigma->0) = -846.42458701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.1194100E-02 (-0.4021050E-04) number of electron 560.0000408 magnetization augmentation part 41.6719647 magnetization Broyden mixing: rms(total) = 0.43663E-02 rms(broyden)= 0.42997E-02 rms(prec ) = 0.49604E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2702 5.8215 2.7835 2.4718 1.6564 1.1410 1.1410 0.9998 0.7857 0.7857 0.8356 0.6327 0.6327 0.3853 0.3853 0.2896 0.4227 0.4227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.36530303 -Hartree energ DENC = -78165.29185150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.67833994 PAW double counting = 82295.78012922 -81899.19093574 entropy T*S EENTRO = 0.14415924 eigenvalues EBANDS = -5179.58021262 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.37789744 eV energy without entropy = -846.52205668 energy(sigma->0) = -846.42595052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2913 total energy-change (2. order) :-0.6903013E-03 (-0.5556013E-05) number of electron 560.0000408 magnetization augmentation part 41.6724352 magnetization Broyden mixing: rms(total) = 0.31453E-02 rms(broyden)= 0.31439E-02 rms(prec ) = 0.36357E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3342 6.3822 2.8298 2.4477 2.2073 1.4725 1.0608 1.0608 0.9345 0.9345 0.6887 0.6887 0.6979 0.6979 0.3852 0.3852 0.2896 0.4440 0.4083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.36530303 -Hartree energ DENC = -78165.82288063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.67257085 PAW double counting = 82297.15831855 -81900.56939154 entropy T*S EENTRO = 0.14403950 eigenvalues EBANDS = -5179.04371849 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.37858774 eV energy without entropy = -846.52262725 energy(sigma->0) = -846.42660091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2742 total energy-change (2. order) :-0.4524731E-03 (-0.4521269E-05) number of electron 560.0000408 magnetization augmentation part 41.6726373 magnetization Broyden mixing: rms(total) = 0.16024E-02 rms(broyden)= 0.15976E-02 rms(prec ) = 0.18809E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3785 7.0350 2.9011 2.5806 2.3563 1.6737 1.0362 1.0362 1.0123 1.0123 0.8279 0.8279 0.6767 0.6767 0.6242 0.3853 0.3853 0.2896 0.4480 0.4067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.36530303 -Hartree energ DENC = -78166.17261422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.67131224 PAW double counting = 82295.77453915 -81899.18567127 entropy T*S EENTRO = 0.14385053 eigenvalues EBANDS = -5178.69293066 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.37904021 eV energy without entropy = -846.52289075 energy(sigma->0) = -846.42699039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) :-0.2052647E-03 (-0.2108910E-05) number of electron 560.0000408 magnetization augmentation part 41.6723878 magnetization Broyden mixing: rms(total) = 0.95544E-03 rms(broyden)= 0.93953E-03 rms(prec ) = 0.11236E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4074 7.4527 3.2195 2.5325 2.1348 2.0078 1.0639 1.0639 1.0519 1.0519 0.9509 0.9509 0.7114 0.7114 0.6660 0.6660 0.3853 0.3853 0.2896 0.4446 0.4082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.36530303 -Hartree energ DENC = -78166.35827947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.67313368 PAW double counting = 82296.80147337 -81900.21290326 entropy T*S EENTRO = 0.14365896 eigenvalues EBANDS = -5178.50880277 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.37924548 eV energy without entropy = -846.52290444 energy(sigma->0) = -846.42713180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.9954785E-04 (-0.7922067E-06) number of electron 560.0000408 magnetization augmentation part 41.6723541 magnetization Broyden mixing: rms(total) = 0.57528E-03 rms(broyden)= 0.57427E-03 rms(prec ) = 0.69445E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4274 7.6147 3.5578 2.5326 2.1307 2.1307 1.1687 1.1687 1.1132 1.1132 0.8834 0.8834 0.8207 0.7734 0.7734 0.6991 0.6991 0.3853 0.3853 0.2896 0.4454 0.4079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.36530303 -Hartree energ DENC = -78166.40425597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.67322972 PAW double counting = 82297.25011483 -81900.66151185 entropy T*S EENTRO = 0.14361000 eigenvalues EBANDS = -5178.46300578 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.37934503 eV energy without entropy = -846.52295502 energy(sigma->0) = -846.42721503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.4993235E-04 (-0.4451533E-06) number of electron 560.0000408 magnetization augmentation part 41.6722924 magnetization Broyden mixing: rms(total) = 0.61735E-03 rms(broyden)= 0.61574E-03 rms(prec ) = 0.70754E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4567 7.6841 3.7235 2.5813 2.5813 1.7859 1.7859 1.1325 1.1325 1.0361 1.0361 0.9341 0.9341 0.9232 0.7014 0.7014 0.7299 0.7299 0.3853 0.3853 0.2896 0.4454 0.4078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.36530303 -Hartree energ DENC = -78166.39203903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.67354660 PAW double counting = 82296.95341680 -81900.36489293 entropy T*S EENTRO = 0.14353349 eigenvalues EBANDS = -5178.47543391 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.37939496 eV energy without entropy = -846.52292845 energy(sigma->0) = -846.42723946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.2506014E-04 (-0.5036113E-06) number of electron 560.0000408 magnetization augmentation part 41.6722904 magnetization Broyden mixing: rms(total) = 0.39284E-03 rms(broyden)= 0.38499E-03 rms(prec ) = 0.44560E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4860 7.8306 4.0824 2.7750 2.6135 1.9878 1.9878 1.1103 1.1103 1.1793 1.1793 1.0397 0.8883 0.8883 0.6971 0.6971 0.7439 0.7268 0.7268 0.3853 0.3853 0.2896 0.4454 0.4078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.36530303 -Hartree energ DENC = -78166.40559967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.67361778 PAW double counting = 82295.72373524 -81899.13488693 entropy T*S EENTRO = 0.14357617 eigenvalues EBANDS = -5178.46233663 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.37942002 eV energy without entropy = -846.52299619 energy(sigma->0) = -846.42727874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.9567841E-05 (-0.1539238E-06) number of electron 560.0000408 magnetization augmentation part 41.6722904 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46143.36530303 -Hartree energ DENC = -78166.39072754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.67340555 PAW double counting = 82295.44208139 -81898.85312965 entropy T*S EENTRO = 0.14353530 eigenvalues EBANDS = -5178.47706866 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.37942959 eV energy without entropy = -846.52296489 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 57529.30081 57717.52680-69103.65122 9.03077 308.73732 -234.77738 Hartree 67686.93214 67453.88638-56974.46293 30.58701 290.98682 -113.45326 E(xc) -2611.06298 -2608.87928 -2610.75848 0.91805 -0.09207 -0.45992 Local ************************118187.70180 -15.72892 -600.47327 307.61751 n-local -803.77007 -795.76836 -778.67049 -9.70151 -0.55840 -3.15418 augment 337.51033 330.66131 328.87099 -0.40419 0.22411 2.80503 Kinetic 10565.67979 10456.17155 10425.79899 -8.59508 2.22079 41.79735 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.2909058 -27.5497103 -41.5741327 6.1061267 1.0453015 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-.890E+02 -.870E+02 0.446E+02 -.426E-12 -.341E-12 -.227E-12 0.890E+02 0.870E+02 -.446E+02 -.580E-03 0.117E-02 -.209E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.18677 1.28161 9.04997 -0.035345 0.035516 0.021253 3.58065 1.22216 7.20237 -0.062697 -0.053677 0.024262 2.96562 0.87000 14.28067 -0.042685 0.081889 -0.201144 0.91763 3.88766 3.51309 -0.031031 -0.002849 0.102575 0.84938 3.73618 10.84339 -0.188229 0.298174 -0.595381 3.36384 3.62790 5.36278 0.019089 0.006236 0.070221 3.31882 3.41864 12.58426 0.020732 0.191539 0.314262 1.19462 6.16473 8.95528 -0.042970 -0.140470 0.110794 3.63807 6.09720 7.19090 0.015187 0.015544 0.108095 3.11313 5.83586 14.42236 -0.586395 -0.041172 -1.051058 1.04515 8.74535 3.44062 0.014871 -0.001244 0.110953 0.79931 8.55019 10.86674 0.268825 -0.078351 -0.042799 3.44327 8.50887 5.35962 -0.005754 -0.042492 0.101137 3.30722 8.19752 12.61877 0.047911 -0.248397 0.179587 6.02722 1.70194 9.06670 0.059900 -0.089831 -0.229434 8.41137 0.97806 7.22696 0.071333 0.002319 0.003362 7.91721 1.18882 14.44535 0.065984 0.023714 -0.018667 5.75312 3.60997 3.48643 0.011009 0.021561 0.103688 5.78579 4.15253 10.80634 -0.157490 0.875275 -0.291427 8.19149 3.40094 5.38287 0.026253 0.007901 0.093175 8.10224 3.44743 12.56143 0.079692 -0.013234 0.021374 6.09912 6.62892 9.02959 -0.054600 -0.061093 0.109945 8.47371 5.90592 7.15372 0.002492 0.033548 0.082244 7.95283 6.40587 15.29525 -0.228758 -0.149802 0.090528 5.82431 8.48726 3.46446 -0.003386 0.021829 0.104016 5.68854 9.02657 10.85883 0.396672 -0.651771 0.557803 8.28989 8.29991 5.31138 0.008304 -0.008602 0.133441 8.13343 8.34705 12.77052 0.011739 -0.016699 0.049279 9.39641 3.78816 15.23815 0.025314 0.032959 0.085762 5.31290 2.10174 15.30550 -0.091120 0.295243 0.132893 6.02681 4.75474 16.92051 2.252904 -1.679470 -1.217670 0.63546 0.18203 2.42785 -0.011563 -0.006630 -0.037830 0.73207 0.31376 10.27931 -0.123685 0.007098 -0.079445 2.87554 2.37976 6.29488 -0.005697 0.042311 -0.021576 2.99825 1.83829 12.95165 -0.000746 -0.011475 0.074189 1.44258 2.65182 2.52740 0.009357 0.001940 -0.049676 1.45982 2.72874 9.72879 -0.021801 -0.079625 -0.034675 4.01271 4.80434 6.28263 0.008704 -0.109360 -0.059360 3.44723 4.31178 13.96100 0.008858 0.037971 0.024389 4.47080 3.04400 4.31939 0.060021 -0.024047 -0.055026 4.30768 3.68722 11.26732 -0.491545 -0.657144 1.362631 2.10813 4.27747 4.56105 -0.071489 0.018412 -0.059312 1.86562 3.95520 12.05739 -0.016186 -0.008457 0.004239 2.54297 0.71836 8.35384 0.043547 -0.001275 -0.026083 1.47133 0.73817 14.91933 -0.089234 -0.033763 0.006999 0.07447 1.44374 7.88135 -0.019805 0.026308 -0.038599 8.72948 2.25631 15.40505 -0.017825 -0.027716 -0.008657 0.43282 5.10407 2.57692 0.005580 0.000225 -0.025969 0.62879 5.16990 10.11027 -0.208506 0.091259 -0.304172 2.94232 7.26556 6.29074 -0.022085 0.083587 -0.067990 3.64766 6.69883 13.12624 -0.028531 0.182846 0.138557 1.55355 7.46494 2.50534 0.003195 -0.017266 -0.042120 1.34154 7.61766 9.66182 -0.033158 0.085810 0.053924 4.04763 9.70253 6.29233 0.018127 -0.063305 -0.044144 3.62207 9.18987 13.87382 0.021062 -0.077722 -0.060090 4.58206 7.92083 4.35471 0.065958 0.005698 -0.047025 4.22387 8.51366 11.33720 0.442601 0.278663 -0.520394 2.21342 9.14452 4.50882 -0.070798 0.019871 -0.060127 1.76184 8.45870 12.17931 -0.075851 0.018799 -0.038049 2.63791 5.65983 8.40368 0.027753 0.019283 -0.055705 0.21787 6.29261 7.66720 0.002216 0.043209 -0.053014 9.11208 5.32153 15.85993 -0.053482 0.027556 -0.004302 5.37499 9.65934 2.45523 0.033268 -0.019142 -0.035291 5.54627 0.81586 10.35004 0.080985 -0.055510 0.247587 7.90330 1.93310 6.01566 -0.024179 0.064173 -0.030917 7.61131 1.95095 13.02003 -0.008149 -0.032119 0.027023 6.27660 2.34148 2.54339 -0.001840 -0.012336 -0.043229 6.35765 3.19769 9.61702 0.052558 -0.044702 0.196830 8.50401 4.36893 6.64983 -0.004813 -0.110584 -0.088881 8.90796 4.19333 13.73569 -0.008856 0.010564 -0.017690 9.43985 3.24281 4.36181 0.099885 -0.018979 -0.080320 9.16057 3.21527 11.41894 1.162868 -0.277641 -1.783878 6.91752 3.98328 4.56456 -0.076025 0.020108 -0.058978 6.81946 4.25999 12.05957 -0.116592 0.049967 -0.058393 7.33201 0.98390 8.43668 -0.104747 0.031516 0.067219 6.51125 0.93037 15.26259 -0.079745 0.048338 0.052286 4.89063 1.84584 7.92346 0.039181 0.016514 0.053161 3.84402 1.43531 15.53987 0.196971 0.064448 0.105057 5.33828 4.79881 2.48351 0.017446 0.011667 -0.056079 5.66636 5.67604 10.26968 -0.178344 0.013990 -0.303150 7.98832 6.81285 5.89714 -0.020759 0.073555 -0.067383 8.02711 7.00920 13.74573 -0.001979 -0.012696 0.030108 6.31671 7.20436 2.52549 0.009235 -0.004324 -0.038845 6.25662 8.12866 9.63391 -0.013934 0.115097 -0.051721 8.60621 9.23844 6.60336 0.004878 -0.077226 -0.063608 8.62792 9.53520 13.90129 -0.012099 0.038616 0.017993 9.53717 8.16664 4.29089 0.098550 -0.004617 -0.078468 9.06503 8.10797 11.39279 -0.798692 0.200507 1.791344 7.01990 8.89665 4.49628 -0.085628 0.052273 -0.081979 6.69811 8.85581 12.17105 -0.076474 0.026231 -0.035449 7.50172 6.09504 8.43550 -0.004473 -0.015945 -0.023402 6.56454 5.55088 15.53915 -0.400578 0.098176 0.636323 5.00684 6.67406 7.83667 -0.029985 0.015125 -0.078904 3.87153 6.04649 15.82934 0.665091 -0.483679 0.069301 5.51719 3.25107 16.42152 -0.277889 0.645565 0.185667 5.31027 2.70542 13.77009 -0.050186 -0.033431 0.063814 8.10272 7.62546 16.38513 0.046382 -0.032493 0.026838 1.18006 3.55434 15.74079 -0.058687 0.051683 -0.024249 1.55787 6.34225 14.56290 0.102577 -0.060976 0.048195 7.39166 4.20795 17.78034 -0.542161 0.326817 -0.166048 5.15268 5.57488 17.99843 -1.048744 0.706789 -0.910975 0.94317 1.12583 2.52410 -0.001023 -0.008529 0.007900 1.88421 2.93589 1.71068 0.006176 -0.011908 0.024981 0.87289 5.99837 2.57787 -0.001647 -0.012138 0.013842 1.98471 7.71363 1.67129 0.000652 -0.008613 0.039744 5.71013 0.85173 2.54231 0.000972 -0.018425 -0.009843 6.65283 2.60701 1.68821 0.002136 -0.006331 0.030545 5.71277 5.72099 2.54868 0.005241 -0.010836 0.011283 6.70632 7.45709 1.67235 0.008215 -0.010996 0.036526 5.98213 2.27378 13.19787 0.023330 -0.014900 -0.019993 0.79264 0.18118 14.48655 0.012746 0.017851 0.009158 7.50477 8.38547 16.29377 -0.007445 0.037326 -0.015438 1.41968 2.60428 15.75660 0.014064 -0.040710 -0.005711 1.03771 6.01614 15.32554 -0.032245 0.043744 -0.012559 8.10094 4.85128 17.94632 -0.051283 0.070814 -0.022921 5.37757 5.42318 18.90423 0.415847 -0.278009 1.270552 3.63551 6.70122 16.48730 -0.202788 0.329186 0.266366 ----------------------------------------------------------------------------------- total drift: -0.026315 -0.000864 0.003345 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.3794295877 eV energy without entropy= -846.5229648884 energy(sigma->0) = -846.42727469 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.987 0.504 2.123 4 0.627 0.982 0.504 2.113 5 0.623 0.995 0.529 2.147 6 0.619 0.975 0.509 2.103 7 0.606 0.925 0.469 1.999 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.629 0.987 0.503 2.119 11 0.627 0.983 0.505 2.115 12 0.620 0.983 0.517 2.120 13 0.619 0.974 0.508 2.102 14 0.627 0.997 0.525 2.149 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.951 0.475 2.046 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.130 20 0.617 0.981 0.520 2.118 21 0.637 1.036 0.561 2.234 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.616 0.929 0.454 1.999 25 0.629 0.982 0.501 2.112 26 0.615 0.965 0.501 2.081 27 0.617 0.981 0.519 2.116 28 0.599 0.893 0.433 1.925 29 0.621 0.946 0.465 2.032 30 0.624 0.968 0.489 2.081 31 0.613 0.920 0.445 1.979 32 1.238 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.234 2.988 0.006 4.228 35 1.236 2.973 0.005 4.215 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 1.236 2.989 0.006 4.231 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 4.247 44 1.235 2.992 0.006 4.232 45 1.239 2.971 0.010 4.220 46 1.230 3.006 0.005 4.241 47 1.236 2.959 0.006 4.201 48 1.238 2.973 0.009 4.220 49 1.232 2.999 0.005 4.236 50 1.234 2.989 0.006 4.229 51 1.239 2.983 0.006 4.228 52 1.238 2.971 0.010 4.219 53 1.233 3.002 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.986 0.007 4.234 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 2.996 0.005 4.235 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.242 2.948 0.006 4.197 63 1.239 2.972 0.009 4.220 64 1.235 2.992 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 4.247 71 1.230 3.005 0.005 4.240 72 1.233 3.022 0.006 4.260 73 1.233 2.995 0.005 4.233 74 1.238 3.000 0.006 4.244 75 1.231 3.006 0.005 4.242 76 1.241 2.951 0.007 4.199 77 1.231 3.006 0.005 4.241 78 1.243 2.973 0.007 4.223 79 1.238 2.974 0.009 4.222 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.235 82 1.228 2.965 0.004 4.197 83 1.238 2.972 0.010 4.220 84 1.233 2.999 0.006 4.238 85 1.232 3.000 0.005 4.237 86 1.234 2.949 0.005 4.188 87 1.229 3.008 0.004 4.242 88 1.237 2.960 0.006 4.203 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 1.239 2.954 0.006 4.199 93 1.230 3.008 0.005 4.243 94 1.237 2.993 0.010 4.240 95 1.227 2.989 0.004 4.220 96 1.247 2.976 0.011 4.234 97 1.243 2.955 0.011 4.209 98 1.247 2.954 0.011 4.212 99 1.245 2.957 0.010 4.212 100 1.247 2.933 0.010 4.191 101 1.243 2.982 0.012 4.237 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.139 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.148 0.006 0.000 0.155 111 0.147 0.006 0.000 0.153 112 0.153 0.006 0.000 0.159 113 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 0.161 0.007 0.001 0.168 117 0.155 0.006 0.000 0.162 -------------------------------------------------- tot 108.13 239.25 16.07 363.45 total amount of memory used by VASP MPI-rank0 426148. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12082. 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): 1046.142 User time (sec): 844.697 System time (sec): 201.446 Elapsed time (sec): 1046.254 Maximum memory used (kb): 943072. Average memory used (kb): N/A Minor page faults: 325949 Major page faults: 0 Voluntary context switches: 24370