iterations/neb0_image09_iter45_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 2025.07.01 10:41:37 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.122 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.367 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.304 0.090 0.609- 55 1.62 45 1.63 35 1.64 78 1.64 4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.341 0.352 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 0.317 0.599 0.614- 39 1.62 94 1.63 51 1.64 99 1.64 11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.339 0.842 0.539- 57 1.61 51 1.61 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 0.812 0.123 0.617- 66 1.65 76 1.65 47 1.65 86 1.66 18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.832 0.354 0.536- 72 1.57 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 0.814 0.658 0.653- 92 1.64 97 1.64 82 1.67 62 1.69 25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.834 0.857 0.545- 90 1.64 82 1.66 88 1.69 86 1.72 29 0.964 0.389 0.651- 98 1.62 70 1.63 62 1.68 47 1.68 30 0.543 0.219 0.653- 95 1.61 78 1.63 96 1.65 76 1.68 31 0.626 0.484 0.722- 95 1.63 100 1.65 92 1.65 101 1.65 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 0.190 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 0.443 0.596- 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 0.151 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 0.689 0.560- 14 1.61 10 1.64 52 0.159 0.766 0.107- 105 0.97 11 1.67 53 0.138 0.782 0.412- 12 1.62 8 1.62 54 0.415 0.996 0.269- 2 1.63 13 1.63 55 0.372 0.944 0.592- 3 1.62 14 1.63 56 0.470 0.813 0.186- 13 1.63 25 1.63 57 0.433 0.874 0.484- 14 1.61 26 1.62 58 0.227 0.938 0.192- 13 1.62 11 1.63 59 0.180 0.868 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 0.545 0.677- 29 1.68 24 1.69 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 1.65 67 0.644 0.240 0.109- 107 0.97 18 1.67 68 0.652 0.328 0.410- 15 1.63 19 1.63 69 0.873 0.448 0.284- 23 1.62 20 1.62 70 0.914 0.430 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 0.667 0.099 0.652- 17 1.65 30 1.68 77 0.502 0.189 0.338- 15 1.62 2 1.62 78 0.394 0.148 0.664- 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 0.823 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 0.884 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 0.674- 117 0.96 10 1.63 95 0.560 0.338 0.701- 30 1.61 31 1.63 96 0.544 0.278 0.587- 110 0.98 30 1.65 97 0.833 0.783 0.700- 112 0.97 24 1.64 98 0.121 0.366 0.672- 113 0.98 29 1.62 99 0.158 0.651 0.622- 114 0.98 10 1.64 100 0.758 0.435 0.761- 115 0.97 31 1.65 101 0.524 0.571 0.766- 116 0.98 31 1.65 102 0.097 0.116 0.108- 32 1.00 103 0.193 0.301 0.073- 36 0.97 104 0.090 0.616 0.110- 48 1.00 105 0.204 0.792 0.071- 52 0.97 106 0.586 0.087 0.109- 63 1.00 107 0.683 0.268 0.072- 67 0.97 108 0.586 0.587 0.109- 79 1.00 109 0.688 0.765 0.071- 83 0.97 110 0.613 0.233 0.563- 96 0.98 111 0.081 0.018 0.618- 45 0.98 112 0.770 0.861 0.696- 97 0.97 113 0.146 0.268 0.673- 98 0.98 114 0.106 0.618 0.655- 99 0.98 115 0.829 0.503 0.767- 100 0.97 116 0.552 0.558 0.805- 101 0.98 117 0.372 0.682 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 0.304188120 0.089871540 0.609498390 0.094170610 0.398967270 0.149954490 0.087166450 0.383421370 0.462845390 0.345209870 0.372309270 0.228907680 0.340806020 0.351539670 0.537417830 0.122596710 0.632648260 0.382252130 0.373353390 0.625718250 0.306940250 0.316745160 0.598666220 0.614066070 0.107257270 0.897481950 0.146861500 0.082028560 0.877453480 0.463842130 0.353361300 0.873213000 0.228773020 0.339296300 0.841685730 0.538634170 0.618536690 0.174659210 0.387007930 0.863207530 0.100372130 0.308479370 0.811813690 0.122744930 0.616962120 0.590407190 0.370469580 0.148816550 0.593760250 0.426149000 0.461263750 0.840642900 0.349017560 0.229765380 0.831561900 0.353974970 0.536196550 0.625915390 0.680285040 0.385423930 0.869604980 0.606088910 0.305353430 0.814047770 0.657829010 0.653425750 0.597713780 0.870995190 0.147878940 0.583780440 0.926341210 0.463504220 0.850740490 0.851769180 0.226713770 0.834315930 0.856615280 0.545303870 0.964088920 0.388917170 0.650536570 0.543418030 0.218896350 0.653408040 0.625598250 0.483515470 0.722049690 0.065213230 0.018680610 0.103631630 0.075127800 0.032199330 0.438767930 0.295099420 0.244220570 0.268693970 0.307057190 0.189675630 0.553157170 0.148043120 0.272139850 0.107880820 0.149812860 0.280033460 0.415268970 0.411799440 0.493039980 0.268171390 0.353619820 0.442803090 0.595561380 0.458811190 0.312386690 0.184371300 0.442070410 0.378397300 0.480940590 0.216344450 0.438970620 0.194686300 0.191394860 0.406098540 0.514664510 0.260968990 0.073721060 0.356579720 0.150702670 0.075510380 0.636873140 0.007642540 0.148162020 0.336411780 0.895650970 0.232089810 0.657846150 0.044417610 0.523799190 0.109994840 0.064529020 0.530555140 0.431552430 0.301952300 0.745619760 0.268517510 0.373648060 0.688709500 0.560119180 0.159431290 0.766081160 0.106939360 0.137674280 0.781753450 0.412410500 0.415383830 0.995711290 0.268585070 0.372037250 0.943948560 0.591854600 0.470228910 0.812866570 0.185878900 0.433470120 0.873705000 0.483923300 0.227150110 0.938446330 0.192456960 0.180424730 0.867923640 0.519904570 0.270712820 0.580833800 0.358707200 0.022359170 0.645771590 0.327271120 0.931811330 0.544946150 0.677375920 0.551602380 0.991279290 0.104800320 0.569179700 0.083726510 0.441786860 0.811067750 0.198382460 0.256775860 0.780798420 0.200520940 0.555975510 0.644129350 0.240292220 0.108563440 0.652446550 0.328159290 0.410498120 0.872714570 0.448356440 0.283845140 0.914386400 0.430440480 0.586280250 0.968753680 0.332790070 0.186181920 0.940093100 0.329963500 0.487412290 0.709902640 0.408779740 0.194836020 0.699580370 0.437391380 0.514757250 0.752439570 0.100971920 0.360115750 0.667445610 0.099479330 0.652264150 0.501895550 0.189427200 0.338209490 0.394443020 0.147788270 0.663526280 0.547834790 0.492472340 0.106007610 0.581503610 0.582496950 0.438356760 0.819792460 0.699161100 0.251716910 0.822674460 0.719119290 0.587050540 0.648245240 0.739339900 0.107799590 0.642078270 0.834194880 0.411219300 0.883202950 0.948084180 0.281861570 0.884007450 0.978846040 0.593774840 0.978741430 0.838092200 0.183154540 0.930289090 0.832071630 0.486296070 0.720409540 0.913009030 0.191921700 0.687007340 0.908811380 0.519536440 0.769855280 0.625497020 0.360065400 0.671530930 0.573337820 0.665282820 0.513820880 0.684917630 0.334504850 0.399291830 0.618606380 0.673892990 0.560340750 0.337982150 0.700533660 0.543958230 0.278023850 0.587438410 0.832663650 0.783305650 0.699577900 0.120804110 0.365522180 0.671771870 0.158132250 0.650573390 0.621627720 0.758239460 0.434574020 0.760745320 0.524360170 0.570710230 0.765631650 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 0.613488170 0.232821460 0.563445050 0.081310540 0.018299610 0.618344130 0.770438390 0.860775150 0.695714950 0.145924570 0.268076530 0.672677090 0.105938460 0.618231990 0.654666700 0.829186700 0.503156870 0.766631530 0.551524700 0.557835670 0.805434720 0.371755600 0.682267620 0.703164760 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 0.30418812 0.08987154 0.60949839 0.09417061 0.39896727 0.14995449 0.08716645 0.38342137 0.46284539 0.34520987 0.37230927 0.22890768 0.34080602 0.35153967 0.53741783 0.12259671 0.63264826 0.38225213 0.37335339 0.62571825 0.30694025 0.31674516 0.59866622 0.61406607 0.10725727 0.89748195 0.14686150 0.08202856 0.87745348 0.46384213 0.35336130 0.87321300 0.22877302 0.33929630 0.84168573 0.53863417 0.61853669 0.17465921 0.38700793 0.86320753 0.10037213 0.30847937 0.81181369 0.12274493 0.61696212 0.59040719 0.37046958 0.14881655 0.59376025 0.42614900 0.46126375 0.84064290 0.34901756 0.22976538 0.83156190 0.35397497 0.53619655 0.62591539 0.68028504 0.38542393 0.86960498 0.60608891 0.30535343 0.81404777 0.65782901 0.65342575 0.59771378 0.87099519 0.14787894 0.58378044 0.92634121 0.46350422 0.85074049 0.85176918 0.22671377 0.83431593 0.85661528 0.54530387 0.96408892 0.38891717 0.65053657 0.54341803 0.21889635 0.65340804 0.62559825 0.48351547 0.72204969 0.06521323 0.01868061 0.10363163 0.07512780 0.03219933 0.43876793 0.29509942 0.24422057 0.26869397 0.30705719 0.18967563 0.55315717 0.14804312 0.27213985 0.10788082 0.14981286 0.28003346 0.41526897 0.41179944 0.49303998 0.26817139 0.35361982 0.44280309 0.59556138 0.45881119 0.31238669 0.18437130 0.44207041 0.37839730 0.48094059 0.21634445 0.43897062 0.19468630 0.19139486 0.40609854 0.51466451 0.26096899 0.07372106 0.35657972 0.15070267 0.07551038 0.63687314 0.00764254 0.14816202 0.33641178 0.89565097 0.23208981 0.65784615 0.04441761 0.52379919 0.10999484 0.06452902 0.53055514 0.43155243 0.30195230 0.74561976 0.26851751 0.37364806 0.68870950 0.56011918 0.15943129 0.76608116 0.10693936 0.13767428 0.78175345 0.41241050 0.41538383 0.99571129 0.26858507 0.37203725 0.94394856 0.59185460 0.47022891 0.81286657 0.18587890 0.43347012 0.87370500 0.48392330 0.22715011 0.93844633 0.19245696 0.18042473 0.86792364 0.51990457 0.27071282 0.58083380 0.35870720 0.02235917 0.64577159 0.32727112 0.93181133 0.54494615 0.67737592 0.55160238 0.99127929 0.10480032 0.56917970 0.08372651 0.44178686 0.81106775 0.19838246 0.25677586 0.78079842 0.20052094 0.55597551 0.64412935 0.24029222 0.10856344 0.65244655 0.32815929 0.41049812 0.87271457 0.44835644 0.28384514 0.91438640 0.43044048 0.58628025 0.96875368 0.33279007 0.18618192 0.94009310 0.32996350 0.48741229 0.70990264 0.40877974 0.19483602 0.69958037 0.43739138 0.51475725 0.75243957 0.10097192 0.36011575 0.66744561 0.09947933 0.65226415 0.50189555 0.18942720 0.33820949 0.39444302 0.14778827 0.66352628 0.54783479 0.49247234 0.10600761 0.58150361 0.58249695 0.43835676 0.81979246 0.69916110 0.25171691 0.82267446 0.71911929 0.58705054 0.64824524 0.73933990 0.10779959 0.64207827 0.83419488 0.41121930 0.88320295 0.94808418 0.28186157 0.88400745 0.97884604 0.59377484 0.97874143 0.83809220 0.18315454 0.93028909 0.83207163 0.48629607 0.72040954 0.91300903 0.19192170 0.68700734 0.90881138 0.51953644 0.76985528 0.62549702 0.36006540 0.67153093 0.57333782 0.66528282 0.51382088 0.68491763 0.33450485 0.39929183 0.61860638 0.67389299 0.56034075 0.33798215 0.70053366 0.54395823 0.27802385 0.58743841 0.83266365 0.78330565 0.69957790 0.12080411 0.36552218 0.67177187 0.15813225 0.65057339 0.62162772 0.75823946 0.43457402 0.76074532 0.52436017 0.57071023 0.76563165 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 0.61348817 0.23282146 0.56344505 0.08131054 0.01829961 0.61834413 0.77043839 0.86077515 0.69571495 0.14592457 0.26807653 0.67267709 0.10593846 0.61823199 0.65466670 0.82918670 0.50315687 0.76663153 0.55152470 0.55783567 0.80543472 0.37175560 0.68226762 0.70316476 position of ions in cartesian coordinates (Angst): 1.18677437 1.28160999 9.04997222 3.58065319 1.22215551 7.20236557 2.96410638 0.87573704 14.27913324 0.91762856 3.88766475 3.51308581 0.84937778 3.73618052 10.84339369 3.36383544 3.62790067 5.36277588 3.32092292 3.42551504 12.59045295 1.19462157 6.16472709 8.95528058 3.63807491 6.09719886 7.19089796 3.08646620 5.83359522 14.38614339 1.04514916 8.74535132 3.44062423 0.79931254 8.55018749 10.86674499 3.44326558 8.50886690 5.35962111 3.30621172 8.20165509 12.61894897 6.02721944 1.70193523 9.06669794 8.41137040 0.97805815 7.22695597 7.91057238 1.19606588 14.45399112 5.75311659 3.60997414 3.48642651 5.78578988 4.15253222 10.80633953 8.19149342 3.40093879 5.38286980 8.10300525 3.44924538 12.56184119 6.09911985 6.62891512 9.02958850 8.47370920 5.90592429 7.15372244 7.93234197 6.41009638 15.30824937 5.82431434 8.48725585 3.46446049 5.68854342 9.02656518 10.85882854 8.28988757 8.29991146 5.31137766 8.12984140 8.34713341 12.77520457 9.39439094 3.78973336 15.24056259 5.29523918 2.13299608 15.30783447 6.09602954 4.71152946 16.91594908 0.63545858 0.18202984 2.42784867 0.73206932 0.31376058 10.27931466 2.87554318 2.37976338 6.29487635 2.99206352 1.84826003 12.95918917 1.44257954 2.65181778 2.52739733 1.45982445 2.72873564 9.72878854 4.01270552 4.80433934 6.28263351 3.44578468 4.31481501 13.95262143 4.47080305 3.04399587 4.31939182 4.30767554 3.68722438 11.26732224 2.10812955 4.27747019 4.56104834 1.86501276 3.95715413 12.05739545 2.54296535 0.71836160 8.35383557 1.46849504 0.73579731 14.92046012 0.07447136 1.44373813 7.88134753 8.72750966 2.26155738 15.41180909 0.43281941 5.10406692 2.57692391 0.62879142 5.16989906 10.11027223 2.94231984 7.26555754 6.29074230 3.64094626 6.71100576 13.12229291 1.55354951 7.46493997 2.50534111 1.34154224 7.61765578 9.66182122 4.04763296 9.70252944 6.29232507 3.62525002 9.19813683 13.86578018 4.58206097 7.92083198 4.35471139 4.22387156 8.51366111 11.33720022 2.21342336 9.14452134 4.50882007 1.75811631 8.45732568 12.18015790 2.63791235 5.65983041 8.40367750 0.21787491 6.29260502 7.66720307 9.07986778 5.31012967 15.86934629 5.37499010 9.65934261 2.45522836 5.54626913 0.81585791 10.35004118 7.90330370 1.93310217 6.01566268 7.60834966 1.95394021 13.02521634 6.27660251 2.34148429 2.54338953 6.35764797 3.19768913 9.61701860 8.50401004 4.36892863 6.64983311 8.91007369 4.19434978 13.73518609 9.43984586 3.24281293 4.36181044 9.16056800 3.21526993 11.41893916 6.91751849 3.98328060 4.56455593 6.81693499 4.26208157 12.05956813 7.33201195 0.98390270 8.43667655 6.50380361 0.96935842 15.28103578 4.89063085 1.84583925 7.92346370 3.84357901 1.44009620 15.54488136 5.33827750 4.79880807 2.48351236 5.66635726 5.67603668 10.26968190 7.98832006 6.81284949 5.89714322 8.01640319 7.00732848 13.75323219 6.31670906 7.20436457 2.52549430 6.25661613 8.12866185 9.63391417 8.60621217 9.23843564 6.60336267 8.61405148 9.53818904 13.91076694 9.53716969 8.16663859 4.29088595 9.06503459 8.10797223 11.39278871 7.01990109 8.89665215 4.49628017 6.69441936 8.85574891 12.17153346 7.50171620 6.09504312 8.43549697 6.54361227 5.58678719 15.58603302 5.00683508 6.67405656 7.83667258 3.89082736 6.02789852 15.78774932 5.46013958 3.29340622 16.41187842 5.30050306 2.70915336 13.76231909 8.11374106 7.63278091 16.38948718 1.17715391 3.56176509 15.73805640 1.54089125 6.33939530 14.56329530 7.38852793 4.23462831 17.82249792 5.10953329 5.56118311 17.93697329 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 5.97802504 2.26868681 13.20021033 0.79231592 0.17831726 14.48636841 7.50739821 8.38766851 16.29898722 1.42193571 2.61222349 15.75926361 1.03229825 6.02425034 15.33732195 8.07986054 4.90292155 17.96039816 5.37423316 5.43572928 18.86946688 3.62250553 6.64823401 16.47351898 -------------------------------------------------------------------------------------------------------- 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 426153. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12087. 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 1352 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) : 0.4236788E+04 (-0.2386340E+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 = 46159.28967907 -Hartree energ DENC = -76264.59749657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.94069050 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01366079 eigenvalues EBANDS = -1930.91808882 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.78836137 eV energy without entropy = 4236.77470058 energy(sigma->0) = 4236.78380778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4664554E+04 (-0.4564606E+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 = 46159.28967907 -Hartree energ DENC = -76264.59749657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.94069050 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01050397 eigenvalues EBANDS = -6595.46904087 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.76574750 eV energy without entropy = -427.77625147 energy(sigma->0) = -427.76924882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5151658E+03 (-0.5129980E+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 = 46159.28967907 -Hartree energ DENC = -76264.59749657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.94069050 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18960346 eigenvalues EBANDS = -7110.81398886 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.93159599 eV energy without entropy = -943.12119945 energy(sigma->0) = -942.99479715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1229828E+02 (-0.1225309E+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 = 46159.28967907 -Hartree energ DENC = -76264.59749657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.94069050 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.19358239 eigenvalues EBANDS = -7123.11625091 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.22987911 eV energy without entropy = -955.42346150 energy(sigma->0) = -955.29440658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4042872E+00 (-0.4037541E+00) number of electron 560.0000428 magnetization augmentation part 51.8789264 magnetization Broyden mixing: rms(total) = 0.81257E+01 rms(broyden)= 0.81201E+01 rms(prec ) = 0.84381E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.28967907 -Hartree energ DENC = -76264.59749657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.94069050 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.19339171 eigenvalues EBANDS = -7123.52034745 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.63416633 eV energy without entropy = -955.82755804 energy(sigma->0) = -955.69863023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) : 0.1080093E+03 (-0.4714127E+02) number of electron 560.0000357 magnetization augmentation part 42.2392032 magnetization Broyden mixing: rms(total) = 0.37626E+01 rms(broyden)= 0.37602E+01 rms(prec ) = 0.37960E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1342 1.1342 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.28967907 -Hartree energ DENC = -77588.00005912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.79513288 PAW double counting = 45911.26527365 -45514.63152297 entropy T*S EENTRO = 0.06542941 eigenvalues EBANDS = -5752.12593951 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.62483560 eV energy without entropy = -847.69026500 energy(sigma->0) = -847.64664540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3525 total energy-change (2. order) : 0.5552606E+00 (-0.1465668E+01) number of electron 560.0000355 magnetization augmentation part 41.5564386 magnetization Broyden mixing: rms(total) = 0.14752E+01 rms(broyden)= 0.14750E+01 rms(prec ) = 0.15056E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2831 1.2831 1.2831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.28967907 -Hartree energ DENC = -77807.15802212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.94704241 PAW double counting = 65548.70794696 -65151.75439773 entropy T*S EENTRO = 0.10924674 eigenvalues EBANDS = -5543.92824134 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.06957501 eV energy without entropy = -847.17882175 energy(sigma->0) = -847.10599059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3410235E+00 (-0.1796374E+00) number of electron 560.0000359 magnetization augmentation part 41.7731178 magnetization Broyden mixing: rms(total) = 0.60927E+00 rms(broyden)= 0.60917E+00 rms(prec ) = 0.62807E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4984 1.0696 1.0696 2.3560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.28967907 -Hartree energ DENC = -77921.71050135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.97588689 PAW double counting = 75830.22496274 -75433.30056637 entropy T*S EENTRO = 0.04878543 eigenvalues EBANDS = -5432.97396893 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.72855152 eV energy without entropy = -846.77733695 energy(sigma->0) = -846.74481333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) : 0.7566007E-01 (-0.7192300E-01) number of electron 560.0000359 magnetization augmentation part 41.7030125 magnetization Broyden mixing: rms(total) = 0.15742E+00 rms(broyden)= 0.15706E+00 rms(prec ) = 0.17310E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3702 2.4564 1.1170 1.1170 0.7903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.28967907 -Hartree energ DENC = -78042.61184720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.21845639 PAW double counting = 83019.67798807 -82623.31039957 entropy T*S EENTRO = 0.05489809 eigenvalues EBANDS = -5316.68883729 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.65289145 eV energy without entropy = -846.70778953 energy(sigma->0) = -846.67119081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3561 total energy-change (2. order) : 0.2533789E-01 (-0.1529646E-01) number of electron 560.0000359 magnetization augmentation part 41.6722538 magnetization Broyden mixing: rms(total) = 0.11500E+00 rms(broyden)= 0.11451E+00 rms(prec ) = 0.13060E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2513 2.4999 1.2778 1.0648 0.7911 0.6230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.28967907 -Hartree energ DENC = -78066.77334887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.06872787 PAW double counting = 83261.09008633 -82864.73526294 entropy T*S EENTRO = 0.07876789 eigenvalues EBANDS = -5293.36337390 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.62755355 eV energy without entropy = -846.70632144 energy(sigma->0) = -846.65380952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3471 total energy-change (2. order) : 0.2569135E-01 (-0.7441709E-02) number of electron 560.0000359 magnetization augmentation part 41.6648608 magnetization Broyden mixing: rms(total) = 0.87726E-01 rms(broyden)= 0.87238E-01 rms(prec ) = 0.10780E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2523 2.4809 1.7256 0.9704 0.9704 0.9397 0.4266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.28967907 -Hartree energ DENC = -78082.81598012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.33578162 PAW double counting = 83147.75092053 -82751.35285306 entropy T*S EENTRO = 0.11869874 eigenvalues EBANDS = -5277.64527997 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.60186220 eV energy without entropy = -846.72056095 energy(sigma->0) = -846.64142845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 4101 total energy-change (2. order) : 0.1203197E-01 (-0.1373352E-01) number of electron 560.0000357 magnetization augmentation part 41.6686089 magnetization Broyden mixing: rms(total) = 0.11346E+00 rms(broyden)= 0.11275E+00 rms(prec ) = 0.13338E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1269 2.5378 1.5161 1.0558 1.0558 1.0408 0.4478 0.2342 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.28967907 -Hartree energ DENC = -78091.08772595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.43858562 PAW double counting = 82878.03797393 -82481.58122413 entropy T*S EENTRO = 0.13279440 eigenvalues EBANDS = -5269.53708418 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58983023 eV energy without entropy = -846.72262463 energy(sigma->0) = -846.63409503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3561 total energy-change (2. order) : 0.1130910E-01 (-0.5562679E-02) number of electron 560.0000358 magnetization augmentation part 41.6696665 magnetization Broyden mixing: rms(total) = 0.46679E-01 rms(broyden)= 0.45828E-01 rms(prec ) = 0.62396E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1168 2.5427 1.6093 1.1247 1.1247 1.0459 0.8405 0.3982 0.2482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.28967907 -Hartree energ DENC = -78100.03913439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.52707452 PAW double counting = 82868.76409287 -82472.28546204 entropy T*S EENTRO = 0.13349522 eigenvalues EBANDS = -5260.68543738 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57852113 eV energy without entropy = -846.71201635 energy(sigma->0) = -846.62301953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.4348794E-02 (-0.2102983E-02) number of electron 560.0000357 magnetization augmentation part 41.6686036 magnetization Broyden mixing: rms(total) = 0.42985E-01 rms(broyden)= 0.42752E-01 rms(prec ) = 0.52806E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0712 2.5694 1.5650 1.1904 1.1904 1.0717 0.7166 0.7166 0.3794 0.2411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.28967907 -Hartree energ DENC = -78111.69502248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.62599330 PAW double counting = 82740.34020372 -82343.83456389 entropy T*S EENTRO = 0.14030116 eigenvalues EBANDS = -5249.15793420 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57417233 eV energy without entropy = -846.71447350 energy(sigma->0) = -846.62093939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3579 total energy-change (2. order) : 0.1855371E-02 (-0.2423006E-02) number of electron 560.0000358 magnetization augmentation part 41.6668641 magnetization Broyden mixing: rms(total) = 0.32405E-01 rms(broyden)= 0.32118E-01 rms(prec ) = 0.43747E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1125 2.5247 2.5247 1.0610 1.0610 1.0402 1.0402 0.6329 0.6329 0.3679 0.2402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.28967907 -Hartree energ DENC = -78118.50475735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.67409581 PAW double counting = 82683.38734589 -82286.86197320 entropy T*S EENTRO = 0.14025755 eigenvalues EBANDS = -5242.41413573 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57231696 eV energy without entropy = -846.71257451 energy(sigma->0) = -846.61906948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.1144620E-03 (-0.1515094E-02) number of electron 560.0000357 magnetization augmentation part 41.6658721 magnetization Broyden mixing: rms(total) = 0.41661E-01 rms(broyden)= 0.41316E-01 rms(prec ) = 0.55679E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1383 2.5837 2.5837 1.3187 1.3187 1.0532 1.0532 0.7615 0.7615 0.4746 0.3758 0.2363 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.28967907 -Hartree energ DENC = -78133.69611448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76586927 PAW double counting = 82493.37657360 -82096.80897128 entropy T*S EENTRO = 0.14549680 eigenvalues EBANDS = -5227.36213539 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57243143 eV energy without entropy = -846.71792822 energy(sigma->0) = -846.62093036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) : 0.1234332E-02 (-0.1036377E-02) number of electron 560.0000357 magnetization augmentation part 41.6660640 magnetization Broyden mixing: rms(total) = 0.19505E-01 rms(broyden)= 0.19387E-01 rms(prec ) = 0.24823E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1400 2.7154 2.4399 1.4662 1.4662 1.0408 1.0408 0.8269 0.8269 0.8141 0.4372 0.3693 0.2365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.28967907 -Hartree energ DENC = -78141.60665956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78561779 PAW double counting = 82487.61467156 -82091.03590430 entropy T*S EENTRO = 0.14484397 eigenvalues EBANDS = -5219.48061662 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57119709 eV energy without entropy = -846.71604107 energy(sigma->0) = -846.61947842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3030 total energy-change (2. order) :-0.2698430E-02 (-0.3674861E-03) number of electron 560.0000358 magnetization augmentation part 41.6660585 magnetization Broyden mixing: rms(total) = 0.18285E-01 rms(broyden)= 0.18101E-01 rms(prec ) = 0.23848E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1146 2.8348 2.5218 1.2619 1.2619 1.1308 1.1308 0.8908 0.8908 0.7790 0.6922 0.4880 0.3704 0.2366 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.28967907 -Hartree energ DENC = -78150.63908576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81388113 PAW double counting = 82507.42418357 -82110.84134237 entropy T*S EENTRO = 0.14658998 eigenvalues EBANDS = -5210.48497214 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57389552 eV energy without entropy = -846.72048551 energy(sigma->0) = -846.62275885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.1468306E-02 (-0.3510007E-03) number of electron 560.0000357 magnetization augmentation part 41.6664127 magnetization Broyden mixing: rms(total) = 0.83099E-02 rms(broyden)= 0.81764E-02 rms(prec ) = 0.11682E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1727 3.2457 2.5835 1.6060 1.4123 1.4123 1.0317 0.9078 0.9078 0.7879 0.7879 0.6423 0.4849 0.3705 0.2366 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.28967907 -Hartree energ DENC = -78154.93488863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82872888 PAW double counting = 82499.89265879 -82103.30789601 entropy T*S EENTRO = 0.14828692 eigenvalues EBANDS = -5206.20910384 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57536383 eV energy without entropy = -846.72365075 energy(sigma->0) = -846.62479280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.3866313E-02 (-0.1933624E-03) number of electron 560.0000357 magnetization augmentation part 41.6651713 magnetization Broyden mixing: rms(total) = 0.15122E-01 rms(broyden)= 0.15076E-01 rms(prec ) = 0.19072E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2161 4.0295 2.5674 2.0208 1.3509 1.3509 1.0690 0.8509 0.8509 0.8266 0.8266 0.7129 0.7129 0.4654 0.3705 0.2366 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.28967907 -Hartree energ DENC = -78161.93887621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84929058 PAW double counting = 82510.19191058 -82113.60655229 entropy T*S EENTRO = 0.14855669 eigenvalues EBANDS = -5199.23040956 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57923014 eV energy without entropy = -846.72778683 energy(sigma->0) = -846.62874904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3237 total energy-change (2. order) :-0.1492056E-02 (-0.6637951E-04) number of electron 560.0000357 magnetization augmentation part 41.6656655 magnetization Broyden mixing: rms(total) = 0.71328E-02 rms(broyden)= 0.71070E-02 rms(prec ) = 0.89059E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2203 4.3339 2.5934 1.6720 1.4291 1.4291 1.0937 1.0937 1.1597 0.7696 0.7696 0.7771 0.7771 0.5493 0.4701 0.3705 0.2366 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.28967907 -Hartree energ DENC = -78165.41765327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85340428 PAW double counting = 82523.22594950 -82126.63910027 entropy T*S EENTRO = 0.14871824 eigenvalues EBANDS = -5195.75889075 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58072220 eV energy without entropy = -846.72944043 energy(sigma->0) = -846.63029494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.9751639E-03 (-0.3067409E-04) number of electron 560.0000357 magnetization augmentation part 41.6654115 magnetization Broyden mixing: rms(total) = 0.49497E-02 rms(broyden)= 0.49403E-02 rms(prec ) = 0.68001E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2466 4.8331 2.6304 2.1433 1.2692 1.2692 1.2297 1.2297 1.1693 0.8010 0.8010 0.7525 0.7525 0.6187 0.6187 0.4670 0.3706 0.2366 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.28967907 -Hartree energ DENC = -78166.95165755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85693591 PAW double counting = 82526.80347846 -82130.21784435 entropy T*S EENTRO = 0.14872310 eigenvalues EBANDS = -5194.22818300 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58169736 eV energy without entropy = -846.73042047 energy(sigma->0) = -846.63127173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2985 total energy-change (2. order) :-0.9897134E-03 (-0.1495982E-04) number of electron 560.0000358 magnetization augmentation part 41.6652368 magnetization Broyden mixing: rms(total) = 0.21172E-02 rms(broyden)= 0.20832E-02 rms(prec ) = 0.28188E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3056 5.6614 2.6096 2.6096 1.4463 1.4463 1.0474 1.0474 1.0609 1.0609 0.7681 0.7681 0.7997 0.7997 0.7653 0.2366 0.3706 0.4651 0.5378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.28967907 -Hartree energ DENC = -78168.35815424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85755445 PAW double counting = 82540.70285493 -82144.11998446 entropy T*S EENTRO = 0.14854218 eigenvalues EBANDS = -5192.82035001 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58268708 eV energy without entropy = -846.73122926 energy(sigma->0) = -846.63220114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) :-0.6491465E-03 (-0.8731842E-05) number of electron 560.0000358 magnetization augmentation part 41.6653305 magnetization Broyden mixing: rms(total) = 0.18495E-02 rms(broyden)= 0.18338E-02 rms(prec ) = 0.21013E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3071 5.9770 2.6970 2.5771 1.5272 1.1600 1.1600 1.1778 1.1471 1.1471 0.7978 0.7978 0.7944 0.7944 0.8463 0.6448 0.2366 0.3706 0.4642 0.5186 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.28967907 -Hartree energ DENC = -78169.38221519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85874652 PAW double counting = 82549.33195199 -82152.75057950 entropy T*S EENTRO = 0.14838624 eigenvalues EBANDS = -5191.79647635 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58333622 eV energy without entropy = -846.73172246 energy(sigma->0) = -846.63279830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2130 total energy-change (2. order) :-0.2323598E-03 (-0.2297630E-05) number of electron 560.0000358 magnetization augmentation part 41.6652298 magnetization Broyden mixing: rms(total) = 0.11333E-02 rms(broyden)= 0.11316E-02 rms(prec ) = 0.13341E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3668 6.6924 2.9287 2.5726 1.7556 1.7556 1.1625 1.1625 1.1052 1.1052 0.9222 0.9222 0.7417 0.7417 0.7757 0.7757 0.2366 0.3706 0.4645 0.5944 0.5510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.28967907 -Hartree energ DENC = -78169.63535127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85896788 PAW double counting = 82548.30923271 -82151.72827632 entropy T*S EENTRO = 0.14833858 eigenvalues EBANDS = -5191.54333022 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58356858 eV energy without entropy = -846.73190716 energy(sigma->0) = -846.63301477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.2408255E-03 (-0.2386746E-05) number of electron 560.0000358 magnetization augmentation part 41.6652373 magnetization Broyden mixing: rms(total) = 0.17459E-02 rms(broyden)= 0.17369E-02 rms(prec ) = 0.22757E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4004 7.3133 2.9806 2.5400 2.5400 1.2055 1.2055 0.9967 0.9967 1.2185 1.1339 1.1339 0.7751 0.7751 0.8420 0.8420 0.6560 0.6560 0.2366 0.3706 0.4655 0.5242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.28967907 -Hartree energ DENC = -78169.93562993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85839970 PAW double counting = 82547.52918857 -82150.94837122 entropy T*S EENTRO = 0.14824559 eigenvalues EBANDS = -5191.24249218 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58380941 eV energy without entropy = -846.73205500 energy(sigma->0) = -846.63322460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.9810832E-04 (-0.1285282E-05) number of electron 560.0000358 magnetization augmentation part 41.6652229 magnetization Broyden mixing: rms(total) = 0.71439E-03 rms(broyden)= 0.71062E-03 rms(prec ) = 0.91093E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3875 7.4243 2.7488 2.6525 2.6525 1.5763 1.2693 1.2693 0.9434 0.9434 1.0243 1.0243 0.7833 0.7833 0.9065 0.9065 0.7088 0.7088 0.2366 0.3706 0.5986 0.4653 0.5286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.28967907 -Hartree energ DENC = -78170.12597243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85908171 PAW double counting = 82545.46267655 -82148.88174252 entropy T*S EENTRO = 0.14826685 eigenvalues EBANDS = -5191.05306774 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58390752 eV energy without entropy = -846.73217436 energy(sigma->0) = -846.63332980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2297528E-04 (-0.6407627E-06) number of electron 560.0000358 magnetization augmentation part 41.6651749 magnetization Broyden mixing: rms(total) = 0.37764E-03 rms(broyden)= 0.36950E-03 rms(prec ) = 0.42586E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3741 7.4235 2.8579 2.5701 2.5701 1.8374 1.3364 1.3364 0.9942 0.9942 1.0483 1.0483 0.7778 0.7778 0.8439 0.8439 0.7605 0.7605 0.2366 0.3706 0.6136 0.6136 0.4653 0.5238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.28967907 -Hartree energ DENC = -78170.12585966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85926680 PAW double counting = 82544.68138178 -82148.10032946 entropy T*S EENTRO = 0.14829008 eigenvalues EBANDS = -5191.05353010 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58393049 eV energy without entropy = -846.73222057 energy(sigma->0) = -846.63336052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.1616404E-04 (-0.1470550E-06) number of electron 560.0000358 magnetization augmentation part 41.6651901 magnetization Broyden mixing: rms(total) = 0.24673E-03 rms(broyden)= 0.24641E-03 rms(prec ) = 0.29898E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4233 7.8507 3.5242 2.5452 2.5452 1.5234 1.5234 1.2140 1.2140 1.1367 1.1367 1.1180 0.7948 0.7948 1.0200 0.7993 0.7993 0.8538 0.8538 0.2366 0.6573 0.6573 0.3706 0.4653 0.5253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.28967907 -Hartree energ DENC = -78170.10643444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85895613 PAW double counting = 82544.71473355 -82148.13367134 entropy T*S EENTRO = 0.14826930 eigenvalues EBANDS = -5191.07264992 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58394665 eV energy without entropy = -846.73221595 energy(sigma->0) = -846.63336975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1950 total energy-change (2. order) :-0.2190677E-04 (-0.1125691E-06) number of electron 560.0000358 magnetization augmentation part 41.6651904 magnetization Broyden mixing: rms(total) = 0.28260E-03 rms(broyden)= 0.28152E-03 rms(prec ) = 0.35279E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4568 7.9809 3.8478 2.5698 2.4003 2.4003 1.3800 1.3800 1.5655 1.0553 1.0553 0.7858 0.7858 1.0313 1.0313 0.9296 0.9296 0.8220 0.8220 0.2366 0.6998 0.6998 0.3706 0.6480 0.4653 0.5261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.28967907 -Hartree energ DENC = -78170.11335618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85892051 PAW double counting = 82544.80351236 -82148.22248895 entropy T*S EENTRO = 0.14823834 eigenvalues EBANDS = -5191.06564470 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58396856 eV energy without entropy = -846.73220690 energy(sigma->0) = -846.63338134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.7761344E-05 (-0.1026851E-06) number of electron 560.0000358 magnetization augmentation part 41.6651904 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46159.28967907 -Hartree energ DENC = -78170.09422783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85865126 PAW double counting = 82544.65913390 -82148.07799871 entropy T*S EENTRO = 0.14820023 eigenvalues EBANDS = -5191.08458524 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58397632 eV energy without entropy = -846.73217655 energy(sigma->0) = -846.63337640 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 (the 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-------------------------------------------------------------------------------------- Alpha Z 483.59719 483.59719 483.59719 Ewald 57551.86771 57694.96264-69087.72974 22.91952 286.56119 -215.89126 Hartree 67685.70199 67421.03820-56936.62721 33.59010 281.64062 -100.67011 E(xc) -2611.31967 -2609.21524 -2611.00434 0.88569 -0.09036 -0.49968 Local ************************118131.45205 -31.70271 -570.21939 276.31531 n-local -802.05011 -794.13149 -778.02785 -8.89168 -1.24754 -2.17563 augment 337.19203 330.61341 328.82236 -0.46737 0.30568 2.71533 Kinetic 10564.28006 10458.78146 10428.16750 -9.47565 3.69803 41.04887 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.1380328 -24.6592439 -41.3500284 6.8579016 0.6482357 0.8428214 in kB -10.9030415 -17.7606142 -29.7820121 4.9393463 0.4668863 0.6070350 external PRESSURE = -19.4818893 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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----------------------------------------------------------------------------------- 1.18677 1.28161 9.04997 -0.032653 0.037910 0.019663 3.58065 1.22216 7.20237 -0.059000 -0.052743 0.027117 2.96411 0.87574 14.27913 -0.020068 0.008261 0.037023 0.91763 3.88766 3.51309 -0.025556 -0.007594 0.092950 0.84938 3.73618 10.84339 -0.168804 0.289016 -0.595038 3.36384 3.62790 5.36278 0.018387 0.007478 0.073682 3.32092 3.42552 12.59045 0.005243 -0.029427 -0.079099 1.19462 6.16473 8.95528 -0.036754 -0.139069 0.105488 3.63807 6.09720 7.19090 0.022443 0.017429 0.109054 3.08647 5.83360 14.38614 0.083044 0.045590 0.126489 1.04515 8.74535 3.44062 0.020719 -0.006575 0.099919 0.79931 8.55019 10.86674 0.236585 -0.069992 -0.054970 3.44327 8.50887 5.35962 -0.006507 -0.041850 0.104704 3.30621 8.20166 12.61895 -0.027166 0.026814 -0.016797 6.02722 1.70194 9.06670 0.055723 -0.087823 -0.221694 8.41137 0.97806 7.22696 0.069058 0.003140 0.008729 7.91057 1.19607 14.45399 -0.028396 0.023209 0.009758 5.75312 3.60997 3.48643 0.012624 0.016258 0.092587 5.78579 4.15253 10.80634 -0.198818 0.870063 -0.314940 8.19149 3.40094 5.38287 0.024690 0.006568 0.092994 8.10301 3.44925 12.56184 -0.008542 -0.002746 0.002615 6.09912 6.62892 9.02959 -0.061670 -0.060085 0.120824 8.47371 5.90592 7.15372 -0.005193 0.033679 0.085019 7.93234 6.41010 15.30825 0.066205 0.027975 -0.006646 5.82431 8.48726 3.46446 -0.002119 0.014750 0.092794 5.68854 9.02657 10.85883 0.361374 -0.651232 0.534150 8.28989 8.29991 5.31138 0.006888 -0.007672 0.134106 8.12984 8.34713 12.77520 -0.017055 -0.042659 0.035151 9.39439 3.78973 15.24056 -0.005007 0.042071 -0.018680 5.29524 2.13300 15.30783 0.016125 -0.025818 0.012285 6.09603 4.71153 16.91595 -0.230650 0.113541 0.018659 0.63546 0.18203 2.42785 -0.013136 -0.007311 -0.033201 0.73207 0.31376 10.27931 -0.120972 0.008034 -0.081920 2.87554 2.37976 6.29488 -0.006116 0.043162 -0.023239 2.99206 1.84826 12.95919 -0.021500 -0.033249 -0.010623 1.44258 2.65182 2.52740 0.007215 0.005333 -0.043838 1.45982 2.72874 9.72879 -0.025788 -0.078242 -0.032427 4.01271 4.80434 6.28263 0.007729 -0.110321 -0.060655 3.44578 4.31482 13.95262 -0.015016 0.014770 0.018359 4.47080 3.04400 4.31939 0.059272 -0.023296 -0.054091 4.30768 3.68722 11.26732 -0.522724 -0.648747 1.383259 2.10813 4.27747 4.56105 -0.071443 0.018695 -0.058163 1.86501 3.95715 12.05740 -0.004625 0.004090 -0.001102 2.54297 0.71836 8.35384 0.041758 -0.001391 -0.026222 1.46850 0.73580 14.92046 0.011182 -0.001115 -0.014294 0.07447 1.44374 7.88135 -0.020434 0.026115 -0.040047 8.72751 2.26156 15.41181 -0.002525 -0.013272 0.005471 0.43282 5.10407 2.57692 0.003419 -0.001400 -0.021299 0.62879 5.16990 10.11027 -0.212775 0.096703 -0.307275 2.94232 7.26556 6.29074 -0.023084 0.084251 -0.069359 3.64095 6.71101 13.12229 -0.045257 -0.035881 -0.050720 1.55355 7.46494 2.50534 0.000939 -0.013576 -0.035653 1.34154 7.61766 9.66182 -0.032788 0.084185 0.051782 4.04763 9.70253 6.29233 0.017658 -0.063860 -0.045701 3.62525 9.19814 13.86578 0.001742 0.007632 0.003689 4.58206 7.92083 4.35471 0.065477 0.006878 -0.046197 4.22387 8.51366 11.33720 0.432236 0.287257 -0.546454 2.21342 9.14452 4.50882 -0.070976 0.020242 -0.058705 1.75812 8.45733 12.18016 -0.012255 0.030633 -0.001375 2.63791 5.65983 8.40368 0.022630 0.019901 -0.053908 0.21787 6.29261 7.66720 0.003868 0.043274 -0.052139 9.07987 5.31013 15.86935 0.029264 0.058688 -0.004312 5.37499 9.65934 2.45523 0.032302 -0.019957 -0.030328 5.54627 0.81586 10.35004 0.083487 -0.050200 0.242213 7.90330 1.93310 6.01566 -0.023520 0.065523 -0.032606 7.60835 1.95394 13.02522 -0.002237 0.012042 0.015372 6.27660 2.34148 2.54339 -0.003045 -0.009312 -0.037057 6.35765 3.19769 9.61702 0.057581 -0.047144 0.193680 8.50401 4.36893 6.64983 -0.003580 -0.109813 -0.089032 8.91007 4.19435 13.73519 -0.001929 0.003689 0.004175 9.43985 3.24281 4.36181 0.097284 -0.018058 -0.077957 9.16057 3.21527 11.41894 1.141318 -0.285661 -1.778281 6.91752 3.98328 4.56456 -0.073593 0.020816 -0.055749 6.81693 4.26208 12.05957 0.017417 0.002431 0.011049 7.33201 0.98390 8.43668 -0.100954 0.031001 0.063096 6.50380 0.96936 15.28104 -0.027107 0.007958 0.002773 4.89063 1.84584 7.92346 0.037486 0.016137 0.049749 3.84358 1.44010 15.54488 -0.026315 0.022534 -0.033580 5.33828 4.79881 2.48351 0.016423 0.009742 -0.050016 5.66636 5.67604 10.26968 -0.178507 0.024667 -0.315111 7.98832 6.81285 5.89714 -0.019314 0.073980 -0.068121 8.01640 7.00733 13.75323 -0.021415 0.028795 0.023796 6.31671 7.20436 2.52549 0.008165 -0.000410 -0.031949 6.25662 8.12866 9.63391 -0.011734 0.114555 -0.055367 8.60621 9.23844 6.60336 0.005254 -0.078403 -0.065174 8.61405 9.53819 13.91077 -0.016083 0.005407 0.008660 9.53717 8.16664 4.29089 0.095773 -0.003851 -0.075975 9.06503 8.10797 11.39279 -0.892931 0.208428 1.908222 7.01990 8.89665 4.49628 -0.083240 0.053072 -0.079102 6.69442 8.85575 12.17153 0.005118 0.008406 0.004502 7.50172 6.09504 8.43550 0.002177 -0.017153 -0.028852 6.54361 5.58679 15.58603 0.042249 -0.000096 -0.055295 5.00684 6.67406 7.83667 -0.032627 0.014876 -0.083319 3.89083 6.02790 15.78775 -0.013173 -0.155962 -0.331608 5.46014 3.29341 16.41188 0.072920 -0.066455 0.017388 5.30050 2.70915 13.76232 -0.002230 0.001055 0.018138 8.11374 7.63278 16.38949 0.016405 0.020071 -0.010650 1.17715 3.56177 15.73806 0.018627 0.019915 -0.005988 1.54089 6.33940 14.56330 -0.070060 0.007440 -0.033568 7.38853 4.23463 17.82250 0.183296 -0.075765 0.085199 5.10953 5.56118 17.93697 0.170251 -0.124924 0.304846 0.94317 1.12583 2.52410 -0.000692 -0.005166 0.006102 1.88421 2.93589 1.71068 0.007029 -0.012210 0.020372 0.87289 5.99837 2.57787 -0.000356 -0.008074 0.011562 1.98471 7.71363 1.67129 0.001299 -0.009648 0.035086 5.71013 0.85173 2.54231 0.001294 -0.014510 -0.011668 6.65283 2.60701 1.68821 0.002072 -0.006519 0.025978 5.71277 5.72099 2.54868 0.005635 -0.006762 0.008928 6.70632 7.45709 1.67235 0.007986 -0.011969 0.031617 5.97803 2.26869 13.20021 -0.021576 0.019918 0.018066 0.79232 0.17832 14.48637 -0.008027 0.000502 -0.000433 7.50740 8.38767 16.29899 0.023764 0.012652 0.030247 1.42194 2.61222 15.75926 0.004563 0.009535 -0.000679 1.03230 6.02425 15.33732 -0.015957 0.006496 -0.017245 8.07986 4.90292 17.96040 0.059834 -0.028143 0.005819 5.37423 5.43573 18.86947 -0.047715 0.021214 -0.256372 3.62251 6.64823 16.47352 -0.067217 0.136666 0.146911 ----------------------------------------------------------------------------------- total drift: -0.027559 -0.025624 0.024928 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.5839763227 eV energy without entropy= -846.7321765480 energy(sigma->0) = -846.63337640 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.118 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 0.607 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 0.992 0.507 2.130 11 0.627 0.983 0.505 2.115 12 0.620 0.983 0.518 2.121 13 0.619 0.974 0.508 2.102 14 0.628 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 2.132 20 0.617 0.981 0.520 2.118 21 0.637 1.034 0.559 2.229 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.617 0.932 0.457 2.007 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 0.887 0.428 1.913 29 0.622 0.951 0.469 2.042 30 0.625 0.972 0.492 2.090 31 0.622 0.954 0.473 2.049 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.234 2.988 0.006 4.228 35 1.236 2.976 0.006 4.218 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.232 2.996 0.005 4.234 39 1.237 2.997 0.006 4.241 40 1.235 2.990 0.006 4.230 41 1.234 2.977 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.238 3.003 0.006 4.247 44 1.235 2.992 0.006 4.232 45 1.239 2.970 0.010 4.219 46 1.230 3.006 0.005 4.241 47 1.237 2.960 0.006 4.202 48 1.239 2.973 0.009 4.220 49 1.232 2.998 0.005 4.236 50 1.234 2.989 0.006 4.229 51 1.239 2.991 0.007 4.237 52 1.238 2.972 0.010 4.219 53 1.233 3.002 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.987 0.007 4.234 56 1.235 2.990 0.006 4.231 57 1.232 3.008 0.005 4.245 58 1.234 2.992 0.005 4.231 59 1.234 2.996 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 2.950 0.006 4.198 63 1.239 2.972 0.009 4.220 64 1.235 2.993 0.006 4.233 65 1.233 2.998 0.006 4.237 66 1.243 2.988 0.007 4.238 67 1.238 2.973 0.010 4.221 68 1.236 2.989 0.006 4.231 69 1.233 3.002 0.005 4.240 70 1.242 2.998 0.007 4.246 71 1.230 3.005 0.005 4.240 72 1.233 3.022 0.006 4.260 73 1.233 2.995 0.005 4.233 74 1.238 3.000 0.006 4.244 75 1.231 3.006 0.005 4.242 76 1.241 2.952 0.007 4.199 77 1.231 3.006 0.005 4.241 78 1.243 2.972 0.007 4.222 79 1.238 2.974 0.009 4.221 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.235 82 1.228 2.962 0.004 4.194 83 1.238 2.972 0.010 4.220 84 1.233 2.999 0.006 4.238 85 1.232 3.000 0.005 4.237 86 1.234 2.948 0.005 4.187 87 1.229 3.008 0.004 4.242 88 1.238 2.957 0.006 4.200 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 2.968 0.006 4.214 93 1.230 3.008 0.005 4.243 94 1.241 2.978 0.010 4.229 95 1.229 3.001 0.005 4.235 96 1.247 2.976 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 2.959 0.010 4.214 100 1.245 2.956 0.011 4.212 101 1.248 2.942 0.011 4.201 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 0.147 0.006 0.000 0.154 112 0.152 0.006 0.000 0.159 113 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 0.153 0.006 0.000 0.159 117 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 108.15 239.31 16.12 363.57 total amount of memory used by VASP MPI-rank0 426153. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12087. 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): 999.566 User time (sec): 796.285 System time (sec): 203.281 Elapsed time (sec): 1000.382 Maximum memory used (kb): 948104. Average memory used (kb): N/A Minor page faults: 322548 Major page faults: 0 Voluntary context switches: 23926