vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.01 21:57:34 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.122 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.367 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.304 0.090 0.609- 55 1.62 45 1.63 35 1.64 78 1.64 4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.341 0.351 0.537- 39 1.63 43 1.64 35 1.66 41 1.67 8 0.123 0.633 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.373 0.626 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.316 0.599 0.614- 39 1.62 94 1.63 51 1.63 99 1.64 11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.339 0.842 0.539- 57 1.61 51 1.61 59 1.63 55 1.63 15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.811 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.832 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64 22 0.626 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.870 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.815 0.659 0.654- 92 1.64 97 1.64 82 1.67 62 1.69 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 0.390 0.651- 98 1.62 70 1.63 62 1.68 47 1.68 30 0.543 0.219 0.654- 95 1.61 78 1.63 96 1.65 76 1.68 31 0.626 0.484 0.722- 95 1.64 101 1.65 100 1.65 92 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 0.306 0.189 0.553- 3 1.64 7 1.66 36 0.148 0.272 0.108- 103 0.97 4 1.67 37 0.150 0.280 0.415- 1 1.62 5 1.62 38 0.412 0.493 0.268- 9 1.62 6 1.63 39 0.353 0.443 0.595- 10 1.62 7 1.63 40 0.459 0.312 0.184- 6 1.63 18 1.63 41 0.442 0.378 0.481- 19 1.62 7 1.67 42 0.216 0.439 0.195- 6 1.63 4 1.63 43 0.191 0.406 0.515- 5 1.60 7 1.64 44 0.261 0.074 0.357- 1 1.63 2 1.63 45 0.150 0.075 0.637- 111 0.98 3 1.63 46 0.008 0.148 0.336- 16 1.62 1 1.62 47 0.896 0.233 0.658- 17 1.65 29 1.68 48 0.044 0.524 0.110- 104 1.00 4 1.61 49 0.065 0.531 0.432- 5 1.63 8 1.63 50 0.302 0.746 0.269- 9 1.63 13 1.63 51 0.371 0.688 0.559- 14 1.61 10 1.63 52 0.159 0.766 0.107- 105 0.97 11 1.67 53 0.138 0.782 0.412- 12 1.62 8 1.62 54 0.415 0.996 0.269- 2 1.63 13 1.63 55 0.372 0.944 0.592- 3 1.62 14 1.63 56 0.470 0.813 0.186- 13 1.63 25 1.63 57 0.433 0.874 0.484- 14 1.61 26 1.62 58 0.227 0.938 0.192- 13 1.62 11 1.63 59 0.180 0.870 0.520- 12 1.63 14 1.63 60 0.271 0.581 0.359- 8 1.63 9 1.63 61 0.022 0.646 0.327- 23 1.62 8 1.62 62 0.933 0.546 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 0.780 0.201 0.556- 21 1.64 17 1.64 67 0.644 0.240 0.109- 107 0.97 18 1.67 68 0.652 0.328 0.410- 15 1.63 19 1.63 69 0.873 0.448 0.284- 23 1.62 20 1.62 70 0.914 0.431 0.586- 21 1.61 29 1.63 71 0.969 0.333 0.186- 20 1.62 4 1.62 72 0.940 0.330 0.487- 21 1.58 5 1.63 73 0.710 0.409 0.195- 20 1.62 18 1.63 74 0.700 0.438 0.515- 21 1.60 19 1.63 75 0.752 0.101 0.360- 15 1.62 16 1.62 76 0.667 0.100 0.652- 17 1.65 30 1.68 77 0.502 0.189 0.338- 15 1.62 2 1.62 78 0.393 0.149 0.663- 30 1.63 3 1.64 79 0.548 0.492 0.106- 108 1.00 18 1.61 80 0.582 0.582 0.438- 19 1.62 22 1.62 81 0.820 0.699 0.252- 23 1.62 27 1.63 82 0.822 0.720 0.587- 28 1.66 24 1.67 83 0.648 0.739 0.108- 109 0.97 25 1.66 84 0.642 0.834 0.411- 26 1.62 22 1.62 85 0.883 0.948 0.282- 16 1.62 27 1.63 86 0.883 0.979 0.594- 17 1.66 28 1.72 87 0.979 0.838 0.183- 27 1.62 11 1.62 88 0.930 0.832 0.486- 12 1.63 28 1.69 89 0.720 0.913 0.192- 27 1.62 25 1.63 90 0.687 0.909 0.520- 28 1.64 26 1.66 91 0.770 0.625 0.360- 22 1.61 23 1.62 92 0.672 0.574 0.666- 24 1.64 31 1.65 93 0.514 0.685 0.335- 22 1.62 9 1.62 94 0.399 0.619 0.673- 117 0.96 10 1.63 95 0.562 0.337 0.701- 30 1.61 31 1.64 96 0.543 0.279 0.588- 110 0.98 30 1.65 97 0.834 0.785 0.700- 112 0.97 24 1.64 98 0.121 0.367 0.672- 113 0.98 29 1.62 99 0.157 0.650 0.621- 114 0.98 10 1.64 100 0.759 0.435 0.761- 115 0.97 31 1.65 101 0.524 0.569 0.766- 116 0.97 31 1.65 102 0.097 0.116 0.108- 32 1.00 103 0.193 0.301 0.073- 36 0.97 104 0.090 0.616 0.110- 48 1.00 105 0.204 0.792 0.071- 52 0.97 106 0.586 0.087 0.109- 63 1.00 107 0.683 0.268 0.072- 67 0.97 108 0.586 0.587 0.109- 79 1.00 109 0.688 0.765 0.071- 83 0.97 110 0.613 0.234 0.564- 96 0.98 111 0.081 0.018 0.618- 45 0.98 112 0.772 0.862 0.696- 97 0.97 113 0.146 0.269 0.673- 98 0.98 114 0.105 0.619 0.654- 99 0.98 115 0.831 0.503 0.767- 100 0.97 116 0.552 0.558 0.806- 101 0.97 117 0.371 0.680 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 0.303509280 0.089951510 0.609463730 0.094170610 0.398967270 0.149954490 0.087166450 0.383421370 0.462845390 0.345209870 0.372309270 0.228907680 0.340598400 0.351067560 0.537199650 0.122596710 0.632648260 0.382252130 0.373353390 0.625718250 0.306940250 0.315534730 0.598818830 0.613525610 0.107257270 0.897481950 0.146861500 0.082028560 0.877453480 0.463842130 0.353361300 0.873213000 0.228773020 0.338776600 0.842187460 0.538521370 0.618536690 0.174659210 0.387007930 0.863207530 0.100372130 0.308479370 0.811398920 0.123346080 0.617213320 0.590407190 0.370469580 0.148816550 0.593760250 0.426149000 0.461263750 0.840642900 0.349017560 0.229765380 0.831561040 0.354229590 0.536256930 0.625915390 0.680285040 0.385423930 0.869604980 0.606088910 0.305353430 0.814684940 0.658825840 0.653689420 0.597713780 0.870995190 0.147878940 0.583780440 0.926341210 0.463504220 0.850740490 0.851769180 0.226713770 0.834125970 0.856878680 0.545396620 0.964155660 0.389813850 0.650571080 0.543020010 0.219352300 0.653661590 0.625894040 0.483935090 0.722358640 0.065213230 0.018680610 0.103631630 0.075127800 0.032199330 0.438767930 0.295099420 0.244220570 0.268693970 0.306148770 0.189065350 0.552860150 0.148043120 0.272139850 0.107880820 0.149812860 0.280033460 0.415268970 0.411799440 0.493039980 0.268171390 0.352597560 0.442692310 0.595309490 0.458811190 0.312386690 0.184371300 0.442070410 0.378397300 0.480940590 0.216344450 0.438970620 0.194686300 0.191325430 0.406086610 0.514572640 0.260968990 0.073721060 0.356579720 0.150251910 0.075192010 0.636833990 0.007642540 0.148162020 0.336411780 0.895671750 0.232653100 0.657956480 0.044417610 0.523799190 0.109994840 0.064529020 0.530555140 0.431552430 0.301952300 0.745619760 0.268517510 0.370944850 0.688155860 0.559213200 0.159431290 0.766081160 0.106939360 0.137674280 0.781753450 0.412410500 0.415383830 0.995711290 0.268585070 0.372075300 0.944022850 0.591912000 0.470228910 0.812866570 0.185878900 0.433470120 0.873705000 0.483923300 0.227150110 0.938446330 0.192456960 0.180030230 0.869664650 0.520004120 0.270712820 0.580833800 0.358707200 0.022359170 0.645771590 0.327271120 0.933110640 0.546335180 0.677325820 0.551602380 0.991279290 0.104800320 0.569179700 0.083726510 0.441786860 0.811067750 0.198382460 0.256775860 0.780288490 0.201128740 0.556262770 0.644129350 0.240292220 0.108563440 0.652446550 0.328159290 0.410498120 0.872714570 0.448356440 0.283845140 0.914275010 0.430902790 0.586346450 0.968753680 0.332790070 0.186181920 0.940093100 0.329963500 0.487412290 0.709902640 0.408779740 0.194836020 0.699678320 0.437560960 0.514736880 0.752439570 0.100971920 0.360115750 0.666806660 0.099681740 0.652421540 0.501895550 0.189427200 0.338209490 0.393311920 0.149260840 0.663412610 0.547834790 0.492472340 0.106007610 0.581503610 0.582496950 0.438356760 0.819792460 0.699161100 0.251716910 0.822023920 0.719808490 0.587248690 0.648245240 0.739339900 0.107799590 0.642078270 0.834194880 0.411219300 0.883202950 0.948084180 0.281861570 0.882942720 0.979116840 0.594037000 0.978741430 0.838092200 0.183154540 0.930289090 0.832071630 0.486296070 0.720409540 0.913009030 0.191921700 0.686905840 0.908978640 0.519506530 0.769855280 0.625497020 0.360065400 0.672439930 0.573595670 0.665588840 0.513820880 0.684917630 0.334504850 0.399309480 0.619086540 0.672999940 0.562398260 0.337291060 0.700933020 0.543010900 0.278520130 0.587596640 0.834091570 0.784500700 0.699732030 0.121040540 0.366562800 0.671648000 0.156738040 0.650393210 0.621086560 0.759321070 0.435102640 0.760970530 0.524129120 0.568996830 0.766134020 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 0.612768230 0.233569900 0.563632270 0.080711470 0.018205150 0.618335160 0.771548790 0.861820740 0.696361920 0.146154290 0.269178990 0.672722240 0.105098350 0.618819480 0.654434330 0.830687610 0.503341290 0.766806300 0.552347470 0.557897770 0.805667130 0.371295150 0.680118300 0.702940480 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 0.30350928 0.08995151 0.60946373 0.09417061 0.39896727 0.14995449 0.08716645 0.38342137 0.46284539 0.34520987 0.37230927 0.22890768 0.34059840 0.35106756 0.53719965 0.12259671 0.63264826 0.38225213 0.37335339 0.62571825 0.30694025 0.31553473 0.59881883 0.61352561 0.10725727 0.89748195 0.14686150 0.08202856 0.87745348 0.46384213 0.35336130 0.87321300 0.22877302 0.33877660 0.84218746 0.53852137 0.61853669 0.17465921 0.38700793 0.86320753 0.10037213 0.30847937 0.81139892 0.12334608 0.61721332 0.59040719 0.37046958 0.14881655 0.59376025 0.42614900 0.46126375 0.84064290 0.34901756 0.22976538 0.83156104 0.35422959 0.53625693 0.62591539 0.68028504 0.38542393 0.86960498 0.60608891 0.30535343 0.81468494 0.65882584 0.65368942 0.59771378 0.87099519 0.14787894 0.58378044 0.92634121 0.46350422 0.85074049 0.85176918 0.22671377 0.83412597 0.85687868 0.54539662 0.96415566 0.38981385 0.65057108 0.54302001 0.21935230 0.65366159 0.62589404 0.48393509 0.72235864 0.06521323 0.01868061 0.10363163 0.07512780 0.03219933 0.43876793 0.29509942 0.24422057 0.26869397 0.30614877 0.18906535 0.55286015 0.14804312 0.27213985 0.10788082 0.14981286 0.28003346 0.41526897 0.41179944 0.49303998 0.26817139 0.35259756 0.44269231 0.59530949 0.45881119 0.31238669 0.18437130 0.44207041 0.37839730 0.48094059 0.21634445 0.43897062 0.19468630 0.19132543 0.40608661 0.51457264 0.26096899 0.07372106 0.35657972 0.15025191 0.07519201 0.63683399 0.00764254 0.14816202 0.33641178 0.89567175 0.23265310 0.65795648 0.04441761 0.52379919 0.10999484 0.06452902 0.53055514 0.43155243 0.30195230 0.74561976 0.26851751 0.37094485 0.68815586 0.55921320 0.15943129 0.76608116 0.10693936 0.13767428 0.78175345 0.41241050 0.41538383 0.99571129 0.26858507 0.37207530 0.94402285 0.59191200 0.47022891 0.81286657 0.18587890 0.43347012 0.87370500 0.48392330 0.22715011 0.93844633 0.19245696 0.18003023 0.86966465 0.52000412 0.27071282 0.58083380 0.35870720 0.02235917 0.64577159 0.32727112 0.93311064 0.54633518 0.67732582 0.55160238 0.99127929 0.10480032 0.56917970 0.08372651 0.44178686 0.81106775 0.19838246 0.25677586 0.78028849 0.20112874 0.55626277 0.64412935 0.24029222 0.10856344 0.65244655 0.32815929 0.41049812 0.87271457 0.44835644 0.28384514 0.91427501 0.43090279 0.58634645 0.96875368 0.33279007 0.18618192 0.94009310 0.32996350 0.48741229 0.70990264 0.40877974 0.19483602 0.69967832 0.43756096 0.51473688 0.75243957 0.10097192 0.36011575 0.66680666 0.09968174 0.65242154 0.50189555 0.18942720 0.33820949 0.39331192 0.14926084 0.66341261 0.54783479 0.49247234 0.10600761 0.58150361 0.58249695 0.43835676 0.81979246 0.69916110 0.25171691 0.82202392 0.71980849 0.58724869 0.64824524 0.73933990 0.10779959 0.64207827 0.83419488 0.41121930 0.88320295 0.94808418 0.28186157 0.88294272 0.97911684 0.59403700 0.97874143 0.83809220 0.18315454 0.93028909 0.83207163 0.48629607 0.72040954 0.91300903 0.19192170 0.68690584 0.90897864 0.51950653 0.76985528 0.62549702 0.36006540 0.67243993 0.57359567 0.66558884 0.51382088 0.68491763 0.33450485 0.39930948 0.61908654 0.67299994 0.56239826 0.33729106 0.70093302 0.54301090 0.27852013 0.58759664 0.83409157 0.78450070 0.69973203 0.12104054 0.36656280 0.67164800 0.15673804 0.65039321 0.62108656 0.75932107 0.43510264 0.76097053 0.52412912 0.56899683 0.76613402 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 0.61276823 0.23356990 0.56363227 0.08071147 0.01820515 0.61833516 0.77154879 0.86182074 0.69636192 0.14615429 0.26917899 0.67272224 0.10509835 0.61881948 0.65443433 0.83068761 0.50334129 0.76680630 0.55234747 0.55789777 0.80566713 0.37129515 0.68011830 0.70294048 position of ions in cartesian coordinates (Angst): 1.18677437 1.28160999 9.04997222 3.58065319 1.22215551 7.20236557 2.95749155 0.87651630 14.27832124 0.91762856 3.88766475 3.51308581 0.84937778 3.73618052 10.84339369 3.36383544 3.62790067 5.36277588 3.31889980 3.42091465 12.58534150 1.19462157 6.16472709 8.95528058 3.63807491 6.09719886 7.19089796 3.07467138 5.83508230 14.37348166 1.04514916 8.74535132 3.44062423 0.79931254 8.55018749 10.86674499 3.44326558 8.50886690 5.35962111 3.30114760 8.20654411 12.61630633 6.02721944 1.70193523 9.06669794 8.41137040 0.97805815 7.22695597 7.90653072 1.20192367 14.45987615 5.75311659 3.60997414 3.48642651 5.78578988 4.15253222 10.80633953 8.19149342 3.40093879 5.38286980 8.10299687 3.45172648 12.56325575 6.09911985 6.62891512 9.02958850 8.47370920 5.90592429 7.15372244 7.93855075 6.41980981 15.31442655 5.82431434 8.48725585 3.46446049 5.68854342 9.02656518 10.85882854 8.28988757 8.29991146 5.31137766 8.12799037 8.34970006 12.77737749 9.39504128 3.79847089 15.24137108 5.29136074 2.13743900 15.31377456 6.09891181 4.71561838 16.92318706 0.63545858 0.18202984 2.42784867 0.73206932 0.31376058 10.27931466 2.87554318 2.37976338 6.29487635 2.98321158 1.84231327 12.95223068 1.44257954 2.65181778 2.52739733 1.45982445 2.72873564 9.72878854 4.01270552 4.80433934 6.28263351 3.43582346 4.31373553 13.94672023 4.47080305 3.04399587 4.31939182 4.30767554 3.68722438 11.26732224 2.10812955 4.27747019 4.56104834 1.86433621 3.95703788 12.05524315 2.54296535 0.71836160 8.35383557 1.46410269 0.73269501 14.91954293 0.07447136 1.44373813 7.88134753 8.72771215 2.26704626 15.41439387 0.43281941 5.10406692 2.57692391 0.62879142 5.16989906 10.11027223 2.94231984 7.26555754 6.29074230 3.61460532 6.70561091 13.10106790 1.55354951 7.46493997 2.50534111 1.34154224 7.61765578 9.66182122 4.04763296 9.70252944 6.29232507 3.62562079 9.19886074 13.86712492 4.58206097 7.92083198 4.35471139 4.22387156 8.51366111 11.33720022 2.21342336 9.14452134 4.50882007 1.75427217 8.47429064 12.18249012 2.63791235 5.65983041 8.40367750 0.21787491 6.29260502 7.66720307 9.09252867 5.32366482 15.86817257 5.37499010 9.65934261 2.45522836 5.54626913 0.81585791 10.35004118 7.90330370 1.93310217 6.01566268 7.60338074 1.95986280 13.03194617 6.27660251 2.34148429 2.54338953 6.35764797 3.19768913 9.61701860 8.50401004 4.36892863 6.64983311 8.90898827 4.19885467 13.73673700 9.43984586 3.24281293 4.36181044 9.16056800 3.21526993 11.41893916 6.91751849 3.98328060 4.56455593 6.81788945 4.26373401 12.05909091 7.33201195 0.98390270 8.43667655 6.49757747 0.97133077 15.28472306 4.89063085 1.84583925 7.92346370 3.83255721 1.45444539 15.54221834 5.33827750 4.79880807 2.48351236 5.66635726 5.67603668 10.26968190 7.98832006 6.81284949 5.89714322 8.01006412 7.01404427 13.75787439 6.31670906 7.20436457 2.52549430 6.25661613 8.12866185 9.63391417 8.60621217 9.23843564 6.60336267 8.60367641 9.54082781 13.91690874 9.53716969 8.16663859 4.29088595 9.06503459 8.10797223 11.39278871 7.01990109 8.89665215 4.49628017 6.69343031 8.85737874 12.17083274 7.50171620 6.09504312 8.43549697 6.55246986 5.58929976 15.59320236 5.00683508 6.67405656 7.83667258 3.89099935 6.03257735 15.76682723 5.48018861 3.28667202 16.42123449 5.29127197 2.71398927 13.76602605 8.12765517 7.64442586 16.39309808 1.17945775 3.57190522 15.73515442 1.52730562 6.33763956 14.55061718 7.39906749 4.23977936 17.82777407 5.10728187 5.54448719 17.94874266 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 5.97100972 2.27597985 13.20459646 0.78647839 0.17739681 14.48615826 7.51821831 8.39785707 16.31414423 1.42417417 2.62296622 15.76032137 1.02411195 6.02997504 15.33187806 8.09448589 4.90471860 17.96449262 5.38225050 5.43633440 18.87491171 3.61801876 6.62729035 16.46826462 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 426138. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12072. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1346 Maximum index for augmentation-charges 1355 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2901 total energy-change (2. order) : 0.4224013E+04 (-0.2387683E+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 = 46149.16040809 -Hartree energ DENC = -76254.49707251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.92766644 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00826970 eigenvalues EBANDS = -1943.64581198 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4224.01337614 eV energy without entropy = 4224.00510644 energy(sigma->0) = 4224.01061957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4654411E+04 (-0.4555854E+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 = 46149.16040809 -Hartree energ DENC = -76254.49707251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.92766644 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02003629 eigenvalues EBANDS = -6598.06864393 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.39768922 eV energy without entropy = -430.41772552 energy(sigma->0) = -430.40436799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5126323E+03 (-0.5104687E+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 = 46149.16040809 -Hartree energ DENC = -76254.49707251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.92766644 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18767005 eigenvalues EBANDS = -7110.86862320 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.03003473 eV energy without entropy = -943.21770478 energy(sigma->0) = -943.09259141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1222352E+02 (-0.1217849E+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 = 46149.16040809 -Hartree energ DENC = -76254.49707251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.92766644 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.19156722 eigenvalues EBANDS = -7123.09604281 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.25355716 eV energy without entropy = -955.44512439 energy(sigma->0) = -955.31741291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4024367E+00 (-0.4019033E+00) number of electron 560.0000402 magnetization augmentation part 51.8816341 magnetization Broyden mixing: rms(total) = 0.81252E+01 rms(broyden)= 0.81196E+01 rms(prec ) = 0.84377E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.16040809 -Hartree energ DENC = -76254.49707251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.92766644 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.19138471 eigenvalues EBANDS = -7123.49829695 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.65599382 eV energy without entropy = -955.84737853 energy(sigma->0) = -955.71978872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080177E+03 (-0.4716676E+02) number of electron 560.0000338 magnetization augmentation part 42.2413597 magnetization Broyden mixing: rms(total) = 0.37625E+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= 1.1341 1.1341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.16040809 -Hartree energ DENC = -77578.02550787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.79004820 PAW double counting = 45906.56786232 -45509.93571829 entropy T*S EENTRO = 0.06475796 eigenvalues EBANDS = -5751.97735877 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.63833738 eV energy without entropy = -847.70309534 energy(sigma->0) = -847.65992337 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3507 total energy-change (2. order) : 0.5532482E+00 (-0.1466135E+01) number of electron 560.0000336 magnetization augmentation part 41.5597720 magnetization Broyden mixing: rms(total) = 0.14747E+01 rms(broyden)= 0.14745E+01 rms(prec ) = 0.15050E+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 = 46149.16040809 -Hartree energ DENC = -77797.51896110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.93772566 PAW double counting = 65536.50349717 -65139.55145113 entropy T*S EENTRO = 0.10623914 eigenvalues EBANDS = -5543.43971796 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.08508915 eV energy without entropy = -847.19132829 energy(sigma->0) = -847.12050219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3237 total energy-change (2. order) : 0.3466700E+00 (-0.1658681E+00) number of electron 560.0000339 magnetization augmentation part 41.7746540 magnetization Broyden mixing: rms(total) = 0.60672E+00 rms(broyden)= 0.60664E+00 rms(prec ) = 0.62531E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5031 1.0721 1.0721 2.3653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.16040809 -Hartree energ DENC = -77912.74385329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.97316067 PAW double counting = 75819.28939648 -75422.37172925 entropy T*S EENTRO = 0.05217040 eigenvalues EBANDS = -5431.81514323 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.73841915 eV energy without entropy = -846.79058955 energy(sigma->0) = -846.75580928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) : 0.9452195E-01 (-0.6697030E-01) number of electron 560.0000339 magnetization augmentation part 41.7039096 magnetization Broyden mixing: rms(total) = 0.13891E+00 rms(broyden)= 0.13871E+00 rms(prec ) = 0.15367E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4049 2.4622 1.1361 1.1361 0.8852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.16040809 -Hartree energ DENC = -78032.94905527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.25351109 PAW double counting = 83029.22982269 -82632.87357057 entropy T*S EENTRO = 0.07827026 eigenvalues EBANDS = -5316.26045447 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.64389721 eV energy without entropy = -846.72216746 energy(sigma->0) = -846.66998729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3390 total energy-change (2. order) : 0.1351729E-01 (-0.1784589E-01) number of electron 560.0000339 magnetization augmentation part 41.6710074 magnetization Broyden mixing: rms(total) = 0.14960E+00 rms(broyden)= 0.14895E+00 rms(prec ) = 0.17329E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2298 2.4794 1.2906 1.0441 0.9091 0.4257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.16040809 -Hartree energ DENC = -78060.88388825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.14582612 PAW double counting = 83187.22998075 -82790.87634935 entropy T*S EENTRO = 0.11818988 eigenvalues EBANDS = -5289.24171814 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.63037991 eV energy without entropy = -846.74856979 energy(sigma->0) = -846.66977654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3696 total energy-change (2. order) : 0.2713956E-01 (-0.8740434E-02) number of electron 560.0000338 magnetization augmentation part 41.6655628 magnetization Broyden mixing: rms(total) = 0.11102E+00 rms(broyden)= 0.11023E+00 rms(prec ) = 0.12407E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1512 2.5324 1.2253 1.0953 0.8763 0.8763 0.3018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.16040809 -Hartree energ DENC = -78069.38726849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.28017591 PAW double counting = 83082.98649972 -82686.60119409 entropy T*S EENTRO = 0.13315791 eigenvalues EBANDS = -5280.89219039 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.60324035 eV energy without entropy = -846.73639826 energy(sigma->0) = -846.64762632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3786 total energy-change (2. order) :-0.1528011E-02 (-0.8359932E-02) number of electron 560.0000339 magnetization augmentation part 41.6718414 magnetization Broyden mixing: rms(total) = 0.77270E-01 rms(broyden)= 0.76794E-01 rms(prec ) = 0.98887E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1560 2.5449 1.7629 1.0101 1.0101 1.0076 0.4246 0.3321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.16040809 -Hartree energ DENC = -78079.77810196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.39659711 PAW double counting = 83073.06774382 -82676.64857482 entropy T*S EENTRO = 0.13140935 eigenvalues EBANDS = -5270.65142094 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.60476836 eV energy without entropy = -846.73617771 energy(sigma->0) = -846.64857148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3408 total energy-change (2. order) : 0.1053528E-01 (-0.1331311E-01) number of electron 560.0000337 magnetization augmentation part 41.6733370 magnetization Broyden mixing: rms(total) = 0.93303E-01 rms(broyden)= 0.92614E-01 rms(prec ) = 0.11329E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0397 2.5684 1.5063 1.0790 1.0790 1.0629 0.3943 0.3943 0.2329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.16040809 -Hartree energ DENC = -78092.16029210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54096586 PAW double counting = 82771.52563069 -82375.04128442 entropy T*S EENTRO = 0.14017698 eigenvalues EBANDS = -5258.47700918 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59423308 eV energy without entropy = -846.73441006 energy(sigma->0) = -846.64095874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3633 total energy-change (2. order) : 0.9161944E-02 (-0.4858151E-02) number of electron 560.0000338 magnetization augmentation part 41.6706139 magnetization Broyden mixing: rms(total) = 0.36450E-01 rms(broyden)= 0.35726E-01 rms(prec ) = 0.50382E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0923 2.4975 2.2918 0.9780 0.9780 1.0217 1.0217 0.4028 0.4028 0.2364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.16040809 -Hartree energ DENC = -78097.12981053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.58166923 PAW double counting = 82793.96633766 -82397.47947278 entropy T*S EENTRO = 0.14207752 eigenvalues EBANDS = -5253.54345133 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58507114 eV energy without entropy = -846.72714866 energy(sigma->0) = -846.63243031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.5160733E-04 (-0.3546620E-02) number of electron 560.0000337 magnetization augmentation part 41.6696615 magnetization Broyden mixing: rms(total) = 0.52681E-01 rms(broyden)= 0.52322E-01 rms(prec ) = 0.70178E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0888 2.5087 2.5087 1.0163 1.0163 1.0470 1.0470 0.5599 0.5599 0.4040 0.2202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.16040809 -Hartree energ DENC = -78112.99720139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.69626053 PAW double counting = 82539.23453631 -82142.69415163 entropy T*S EENTRO = 0.14689481 eigenvalues EBANDS = -5237.84904046 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58512275 eV energy without entropy = -846.73201755 energy(sigma->0) = -846.63408768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.3614334E-02 (-0.9961838E-03) number of electron 560.0000337 magnetization augmentation part 41.6659361 magnetization Broyden mixing: rms(total) = 0.28338E-01 rms(broyden)= 0.28237E-01 rms(prec ) = 0.37932E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0843 2.5746 2.4635 1.1963 1.1963 1.0462 1.0462 0.6997 0.5211 0.5211 0.4406 0.2221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.16040809 -Hartree energ DENC = -78122.95706603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75731612 PAW double counting = 82474.61861601 -82078.05917239 entropy T*S EENTRO = 0.14715707 eigenvalues EBANDS = -5227.96593827 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58150841 eV energy without entropy = -846.72866549 energy(sigma->0) = -846.63056077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.5835725E-03 (-0.4723932E-03) number of electron 560.0000338 magnetization augmentation part 41.6681941 magnetization Broyden mixing: rms(total) = 0.15087E-01 rms(broyden)= 0.14870E-01 rms(prec ) = 0.20588E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0729 2.6983 2.4745 1.2188 1.2188 1.0757 1.0757 0.6672 0.6672 0.5732 0.5732 0.4105 0.2220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.16040809 -Hartree energ DENC = -78130.97866668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77256594 PAW double counting = 82478.70121868 -82082.12877758 entropy T*S EENTRO = 0.14781899 eigenvalues EBANDS = -5219.97383041 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58209199 eV energy without entropy = -846.72991097 energy(sigma->0) = -846.63136498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.1605676E-02 (-0.1981874E-03) number of electron 560.0000338 magnetization augmentation part 41.6690804 magnetization Broyden mixing: rms(total) = 0.86987E-02 rms(broyden)= 0.86530E-02 rms(prec ) = 0.13551E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1390 3.2071 2.5629 1.3986 1.3986 1.1557 1.1557 0.8102 0.8102 0.6420 0.5153 0.5153 0.4132 0.2220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.16040809 -Hartree energ DENC = -78137.98223505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79339742 PAW double counting = 82475.27260318 -82078.69242089 entropy T*S EENTRO = 0.14960450 eigenvalues EBANDS = -5213.00222589 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58369766 eV energy without entropy = -846.73330216 energy(sigma->0) = -846.63356583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.3892455E-02 (-0.2518210E-03) number of electron 560.0000338 magnetization augmentation part 41.6685118 magnetization Broyden mixing: rms(total) = 0.14119E-01 rms(broyden)= 0.14060E-01 rms(prec ) = 0.19031E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1528 3.6292 2.5683 1.7016 1.2796 1.2796 1.0615 0.8109 0.8109 0.7079 0.7079 0.4775 0.4775 0.4056 0.2220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.16040809 -Hartree energ DENC = -78148.14196161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83186309 PAW double counting = 82458.77741923 -82062.18940097 entropy T*S EENTRO = 0.15102964 eigenvalues EBANDS = -5202.89411858 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58759012 eV energy without entropy = -846.73861976 energy(sigma->0) = -846.63793333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.1959251E-02 (-0.1511120E-03) number of electron 560.0000338 magnetization augmentation part 41.6681792 magnetization Broyden mixing: rms(total) = 0.62798E-02 rms(broyden)= 0.62180E-02 rms(prec ) = 0.78756E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1601 3.8718 2.5907 2.0747 1.0568 1.0568 1.0927 1.0927 1.0545 0.7049 0.7049 0.5035 0.5035 0.4593 0.4127 0.2220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.16040809 -Hartree energ DENC = -78152.31328067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83864488 PAW double counting = 82484.52392989 -82087.93801687 entropy T*S EENTRO = 0.15078070 eigenvalues EBANDS = -5198.72918637 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58954937 eV energy without entropy = -846.74033006 energy(sigma->0) = -846.63980960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1735639E-02 (-0.4736358E-04) number of electron 560.0000338 magnetization augmentation part 41.6678576 magnetization Broyden mixing: rms(total) = 0.43981E-02 rms(broyden)= 0.43679E-02 rms(prec ) = 0.56531E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1949 4.2385 2.6194 2.0879 1.3158 1.3158 1.0480 1.0480 1.0524 0.7213 0.7213 0.8047 0.5064 0.5064 0.5008 0.4098 0.2220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.16040809 -Hartree energ DENC = -78155.26344551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84450219 PAW double counting = 82505.19126944 -82108.60856019 entropy T*S EENTRO = 0.15089085 eigenvalues EBANDS = -5195.78352086 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59128501 eV energy without entropy = -846.74217586 energy(sigma->0) = -846.64158196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1747296E-02 (-0.2193046E-04) number of electron 560.0000338 magnetization augmentation part 41.6669955 magnetization Broyden mixing: rms(total) = 0.35299E-02 rms(broyden)= 0.35246E-02 rms(prec ) = 0.44983E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2764 5.4338 2.6373 2.3548 1.3926 1.2773 1.2773 0.9623 0.9623 0.9377 0.9377 0.7014 0.7014 0.5031 0.5031 0.4848 0.4104 0.2220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.16040809 -Hartree energ DENC = -78157.86786027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85163461 PAW double counting = 82515.43743162 -82118.85823282 entropy T*S EENTRO = 0.15114568 eigenvalues EBANDS = -5193.18473020 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59303230 eV energy without entropy = -846.74417798 energy(sigma->0) = -846.64341419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2796 total energy-change (2. order) :-0.1132458E-02 (-0.9219441E-05) number of electron 560.0000338 magnetization augmentation part 41.6671338 magnetization Broyden mixing: rms(total) = 0.18934E-02 rms(broyden)= 0.18787E-02 rms(prec ) = 0.23701E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3381 6.3037 2.7803 2.5381 1.5219 1.3241 1.3241 1.0617 0.9467 0.9467 0.8783 0.8783 0.7282 0.7282 0.2220 0.5041 0.5041 0.4105 0.4852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.16040809 -Hartree energ DENC = -78159.88885332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85296411 PAW double counting = 82523.62777275 -82127.04944408 entropy T*S EENTRO = 0.15117315 eigenvalues EBANDS = -5191.16535645 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59416476 eV energy without entropy = -846.74533791 energy(sigma->0) = -846.64455581 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2670 total energy-change (2. order) :-0.4799169E-03 (-0.6181780E-05) number of electron 560.0000338 magnetization augmentation part 41.6671637 magnetization Broyden mixing: rms(total) = 0.13195E-02 rms(broyden)= 0.13128E-02 rms(prec ) = 0.16781E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3786 6.9131 2.8530 2.5577 1.9875 1.2317 1.2317 1.0687 1.0687 0.8882 0.8882 1.0151 0.9188 0.7238 0.7238 0.2220 0.5034 0.5034 0.4105 0.4835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.16040809 -Hartree energ DENC = -78160.37815128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85121829 PAW double counting = 82526.34320676 -82129.76592156 entropy T*S EENTRO = 0.15098144 eigenvalues EBANDS = -5190.67355740 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59464468 eV energy without entropy = -846.74562612 energy(sigma->0) = -846.64497182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.2694619E-03 (-0.2234822E-05) number of electron 560.0000338 magnetization augmentation part 41.6672609 magnetization Broyden mixing: rms(total) = 0.62892E-03 rms(broyden)= 0.62340E-03 rms(prec ) = 0.77826E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3963 7.2906 3.0504 2.5137 1.8351 1.6508 1.2531 1.0963 1.0963 1.0386 0.7312 0.7312 0.9199 0.9199 0.8385 0.8385 0.2220 0.5031 0.5031 0.4105 0.4832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.16040809 -Hartree energ DENC = -78160.65070952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85039571 PAW double counting = 82523.83783475 -82127.26021268 entropy T*S EENTRO = 0.15099416 eigenvalues EBANDS = -5190.40079563 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59491414 eV energy without entropy = -846.74590830 energy(sigma->0) = -846.64524553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.9867679E-04 (-0.7328489E-06) number of electron 560.0000338 magnetization augmentation part 41.6672845 magnetization Broyden mixing: rms(total) = 0.48421E-03 rms(broyden)= 0.48381E-03 rms(prec ) = 0.59541E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4262 7.3888 3.2727 2.5304 2.0722 2.0722 1.2360 1.2360 1.0857 1.0857 0.9716 0.9716 0.7265 0.7265 0.8202 0.8202 0.8109 0.2220 0.5032 0.5032 0.4105 0.4832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.16040809 -Hartree energ DENC = -78160.67871883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84996349 PAW double counting = 82523.43384972 -82126.85627691 entropy T*S EENTRO = 0.15090923 eigenvalues EBANDS = -5190.37231860 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59501282 eV energy without entropy = -846.74592205 energy(sigma->0) = -846.64531589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1950 total energy-change (2. order) :-0.7135994E-04 (-0.6031236E-06) number of electron 560.0000338 magnetization augmentation part 41.6672376 magnetization Broyden mixing: rms(total) = 0.24522E-03 rms(broyden)= 0.24473E-03 rms(prec ) = 0.33874E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4760 7.7951 3.8516 2.5812 2.2348 2.2348 1.2787 1.2787 1.0501 1.0501 1.0709 1.0709 0.8757 0.8757 0.8248 0.8248 0.7260 0.7260 0.2220 0.5032 0.5032 0.4105 0.4832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.16040809 -Hartree energ DENC = -78160.69048820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85049098 PAW double counting = 82522.73420806 -82126.15659613 entropy T*S EENTRO = 0.15085963 eigenvalues EBANDS = -5190.36113759 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59508418 eV energy without entropy = -846.74594380 energy(sigma->0) = -846.64537072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.2621990E-04 (-0.3491326E-06) number of electron 560.0000338 magnetization augmentation part 41.6672374 magnetization Broyden mixing: rms(total) = 0.23940E-03 rms(broyden)= 0.23867E-03 rms(prec ) = 0.26761E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4716 7.8457 4.0149 2.5643 2.5643 2.1236 1.2902 1.2902 1.1760 1.1760 1.0454 1.0454 0.9087 0.9087 0.7248 0.7248 0.7984 0.7984 0.7257 0.2220 0.5032 0.5032 0.4832 0.4105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.16040809 -Hartree energ DENC = -78160.71059304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85058009 PAW double counting = 82522.37165427 -82125.79395381 entropy T*S EENTRO = 0.15082883 eigenvalues EBANDS = -5190.34120581 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59511040 eV energy without entropy = -846.74593922 energy(sigma->0) = -846.64538667 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.5299909E-05 (-0.1189484E-06) number of electron 560.0000338 magnetization augmentation part 41.6672374 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.16040809 -Hartree energ DENC = -78160.70234458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85045943 PAW double counting = 82522.00088042 -82125.42309870 entropy T*S EENTRO = 0.15081240 eigenvalues EBANDS = -5190.34940374 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59511570 eV energy without entropy = -846.74592810 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 57543.26767 57681.92477-69076.22107 30.67233 288.77380 -221.26417 Hartree 67676.33409 67413.86627-56929.53122 37.06219 280.07091 -105.57124 E(xc) -2611.29641 -2609.21767 -2610.98251 0.89878 -0.07988 -0.50637 Local ************************118113.89208 -42.70318 -569.95483 286.61624 n-local -802.12581 -794.42475 -778.24167 -8.72482 -1.15095 -2.13102 augment 337.17184 330.73135 328.80749 -0.50435 0.23830 2.70928 Kinetic 10563.46734 10460.07144 10427.45949 -10.25069 2.57039 40.99032 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.3503436 -24.9224543 -41.2202142 6.4502605 0.4677522 0.8430392 in kB -11.0559566 -17.9501892 -29.6885145 4.6457462 0.3368946 0.6071919 external PRESSURE = -19.5648868 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2224.50 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.436E+01 0.104E+02 0.738E+02 -.397E+01 -.975E+01 -.738E+02 -.422E+00 -.661E+00 -.165E-01 0.261E-03 -.650E-05 -.672E-03 0.221E+01 0.765E+01 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-.929E+02 -.841E+02 0.475E+02 -.369E-12 0.313E-12 0.102E-11 0.928E+02 0.841E+02 -.475E+02 0.273E-02 -.334E-02 -.380E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.18677 1.28161 9.04997 -0.040432 0.016736 0.033234 3.58065 1.22216 7.20237 -0.057004 -0.052916 0.028878 2.95749 0.87652 14.27832 0.055624 -0.008448 0.009259 0.91763 3.88766 3.51309 -0.025011 -0.008197 0.094072 0.84938 3.73618 10.84339 -0.219172 0.283634 -0.644915 3.36384 3.62790 5.36278 0.018624 0.007038 0.076049 3.31890 3.42091 12.58534 -0.001922 -0.036824 0.021207 1.19462 6.16473 8.95528 -0.036083 -0.148895 0.104572 3.63807 6.09720 7.19090 0.027299 0.019242 0.109007 3.07467 5.83508 14.37348 0.042204 -0.019474 0.150635 1.04515 8.74535 3.44062 0.021533 -0.006519 0.100846 0.79931 8.55019 10.86674 0.188620 -0.013603 -0.061432 3.44327 8.50887 5.35962 -0.006048 -0.041716 0.107755 3.30115 8.20654 12.61631 -0.006281 0.035061 0.006778 6.02722 1.70194 9.06670 0.054226 -0.094986 -0.215945 8.41137 0.97806 7.22696 0.066110 0.004307 0.013246 7.90653 1.20192 14.45988 -0.054609 -0.009960 0.010711 5.75312 3.60997 3.48643 0.012225 0.015677 0.093786 5.78579 4.15253 10.80634 -0.181617 0.880012 -0.317486 8.19149 3.40094 5.38287 0.024333 0.005040 0.094084 8.10300 3.45173 12.56326 0.025220 -0.021640 -0.005925 6.09912 6.62892 9.02959 -0.063357 -0.054019 0.126656 8.47371 5.90592 7.15372 -0.010550 0.033443 0.087356 7.93855 6.41981 15.31443 0.020546 0.027594 -0.009061 5.82431 8.48726 3.46446 -0.002988 0.014591 0.094021 5.68854 9.02657 10.85883 0.347217 -0.646053 0.526295 8.28989 8.29991 5.31138 0.006619 -0.008171 0.134881 8.12799 8.34970 12.77738 -0.016336 -0.002950 -0.000469 9.39504 3.79847 15.24137 -0.002964 -0.008264 0.009535 5.29136 2.13744 15.31377 0.000672 -0.081962 -0.086457 6.09891 4.71562 16.92319 0.034294 -0.078933 -0.016038 0.63546 0.18203 2.42785 -0.013456 -0.007552 -0.033638 0.73207 0.31376 10.27931 -0.127968 0.029009 -0.122254 2.87554 2.37976 6.29488 -0.006515 0.044009 -0.024527 2.98321 1.84231 12.95223 0.012985 0.026758 -0.008321 1.44258 2.65182 2.52740 0.007064 0.005309 -0.044069 1.45982 2.72874 9.72879 -0.024964 -0.073986 -0.037902 4.01271 4.80434 6.28263 0.006837 -0.111267 -0.061426 3.43582 4.31374 13.94672 0.001028 0.014425 0.020304 4.47080 3.04400 4.31939 0.059958 -0.023085 -0.055238 4.30768 3.68722 11.26732 -0.505349 -0.662415 1.346715 2.10813 4.27747 4.56105 -0.072264 0.018694 -0.059307 1.86434 3.95704 12.05524 0.003570 0.001037 0.004794 2.54297 0.71836 8.35384 0.042988 0.000043 -0.028618 1.46410 0.73270 14.91954 -0.007389 0.012370 0.012844 0.07447 1.44374 7.88135 -0.019797 0.029365 -0.045388 8.72771 2.26705 15.41439 0.010202 0.034372 0.014508 0.43282 5.10407 2.57692 0.003264 -0.001285 -0.021661 0.62879 5.16990 10.11027 -0.215321 0.101247 -0.313640 2.94232 7.26556 6.29074 -0.023915 0.084235 -0.070055 3.61461 6.70561 13.10107 0.022883 0.006055 -0.041381 1.55355 7.46494 2.50534 0.000763 -0.013893 -0.035900 1.34154 7.61766 9.66182 -0.023252 0.085073 0.074794 4.04763 9.70253 6.29233 0.017121 -0.064713 -0.047183 3.62562 9.19886 13.86712 -0.009960 -0.000141 0.006743 4.58206 7.92083 4.35471 0.066300 0.006865 -0.047442 4.22387 8.51366 11.33720 0.425037 0.299565 -0.549245 2.21342 9.14452 4.50882 -0.071901 0.020054 -0.059969 1.75427 8.47429 12.18249 0.000152 0.011841 -0.008850 2.63791 5.65983 8.40368 0.019627 0.019947 -0.053080 0.21787 6.29261 7.66720 0.006726 0.045017 -0.050726 9.09253 5.32366 15.86817 -0.025467 0.018645 -0.002089 5.37499 9.65934 2.45523 0.032517 -0.020014 -0.030612 5.54627 0.81586 10.35004 0.082452 -0.040640 0.232937 7.90330 1.93310 6.01566 -0.023267 0.066363 -0.034030 7.60338 1.95986 13.03195 0.006576 0.023718 -0.008965 6.27660 2.34148 2.54339 -0.003061 -0.009336 -0.037390 6.35765 3.19769 9.61702 0.056474 -0.044955 0.197217 8.50401 4.36893 6.64983 -0.002643 -0.109489 -0.089339 8.90899 4.19885 13.73674 -0.017244 0.009805 -0.030422 9.43985 3.24281 4.36181 0.097446 -0.017759 -0.078628 9.16057 3.21527 11.41894 1.095317 -0.286961 -1.719224 6.91752 3.98328 4.56456 -0.073685 0.020858 -0.056403 6.81789 4.26373 12.05909 -0.016946 0.010938 -0.002649 7.33201 0.98390 8.43668 -0.098605 0.031600 0.059903 6.49758 0.97133 15.28472 -0.002223 0.028090 -0.019847 4.89063 1.84584 7.92346 0.035985 0.016918 0.047662 3.83256 1.45445 15.54222 -0.002457 0.000299 -0.011033 5.33828 4.79881 2.48351 0.016633 0.010040 -0.050479 5.66636 5.67604 10.26968 -0.182130 0.019201 -0.315789 7.98832 6.81285 5.89714 -0.018663 0.074395 -0.068918 8.01006 7.01404 13.75787 0.004895 -0.010349 0.030427 6.31671 7.20436 2.52549 0.008249 -0.000648 -0.032383 6.25662 8.12866 9.63391 -0.012987 0.109938 -0.059251 8.60621 9.23844 6.60336 0.005959 -0.079171 -0.065664 8.60368 9.54083 13.91691 0.033393 0.017181 -0.011222 9.53717 8.16664 4.29089 0.095744 -0.003938 -0.076347 9.06503 8.10797 11.39279 -0.930948 0.208396 1.960202 7.01990 8.89665 4.49628 -0.083058 0.052899 -0.079678 6.69343 8.85738 12.17083 0.020729 0.002781 0.011387 7.50172 6.09504 8.43550 0.005803 -0.018703 -0.032082 6.55247 5.58930 15.59320 0.024148 0.034376 0.002945 5.00684 6.67406 7.83667 -0.035226 0.013176 -0.085711 3.89100 6.03258 15.76683 0.070187 -0.240766 -0.397274 5.48019 3.28667 16.42123 0.012947 0.059946 0.045953 5.29127 2.71399 13.76603 0.013142 -0.016517 0.022129 8.12766 7.64443 16.39310 -0.005828 -0.024213 -0.013492 1.17946 3.57191 15.73515 0.002802 -0.003824 0.003040 1.52731 6.33764 14.55062 -0.020118 0.003967 0.000924 7.39907 4.23978 17.82777 0.111243 -0.006892 0.040725 5.10728 5.54449 17.94874 0.003477 0.004064 0.053096 0.94317 1.12583 2.52410 -0.000655 -0.005073 0.006152 1.88421 2.93589 1.71068 0.007005 -0.012379 0.020333 0.87289 5.99837 2.57787 -0.000311 -0.008100 0.011603 1.98471 7.71363 1.67129 0.001265 -0.009737 0.035129 5.71013 0.85173 2.54231 0.001270 -0.014561 -0.011628 6.65283 2.60701 1.68821 0.002096 -0.006685 0.025940 5.71277 5.72099 2.54868 0.005541 -0.007028 0.009025 6.70632 7.45709 1.67235 0.008039 -0.012058 0.031746 5.97101 2.27598 13.20460 -0.011563 0.027283 0.021722 0.78648 0.17740 14.48616 -0.022506 -0.013627 -0.013687 7.51822 8.39786 16.31414 0.018009 0.012787 0.012913 1.42417 2.62297 15.76032 0.016395 -0.000461 0.001916 1.02411 6.02998 15.33188 -0.014985 0.011434 -0.028697 8.09449 4.90472 17.96449 0.022477 -0.037605 -0.007778 5.38225 5.43633 18.87491 0.012063 -0.017022 -0.028644 3.61802 6.62729 16.46826 -0.131148 0.253618 0.278315 ----------------------------------------------------------------------------------- total drift: -0.025261 -0.012788 0.025336 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.5951156959 eV energy without entropy= -846.7459280996 energy(sigma->0) = -846.64538650 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.517 2.115 2 0.619 0.978 0.513 2.110 3 0.630 0.984 0.501 2.115 4 0.627 0.982 0.504 2.113 5 0.624 0.996 0.530 2.150 6 0.619 0.975 0.509 2.103 7 0.607 0.931 0.474 2.012 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.631 0.992 0.507 2.130 11 0.627 0.983 0.505 2.115 12 0.621 0.984 0.518 2.123 13 0.619 0.974 0.508 2.102 14 0.629 1.003 0.531 2.162 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.949 0.474 2.043 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.131 20 0.617 0.981 0.520 2.118 21 0.637 1.033 0.558 2.228 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.617 0.932 0.456 2.005 25 0.629 0.983 0.501 2.112 26 0.615 0.966 0.502 2.084 27 0.617 0.981 0.519 2.116 28 0.598 0.886 0.427 1.911 29 0.622 0.949 0.467 2.038 30 0.625 0.972 0.492 2.089 31 0.622 0.952 0.471 2.045 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.237 34 1.234 2.988 0.006 4.228 35 1.237 2.974 0.006 4.216 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.232 2.996 0.005 4.234 39 1.238 2.996 0.006 4.240 40 1.235 2.990 0.006 4.230 41 1.234 2.978 0.005 4.217 42 1.234 2.991 0.005 4.230 43 1.238 3.004 0.006 4.248 44 1.235 2.992 0.006 4.232 45 1.239 2.971 0.010 4.219 46 1.230 3.006 0.005 4.241 47 1.236 2.959 0.006 4.201 48 1.239 2.973 0.009 4.220 49 1.232 2.998 0.005 4.236 50 1.234 2.989 0.006 4.229 51 1.239 2.992 0.007 4.238 52 1.238 2.972 0.010 4.219 53 1.233 3.002 0.005 4.240 54 1.233 2.993 0.005 4.231 55 1.241 2.985 0.007 4.232 56 1.235 2.990 0.006 4.231 57 1.232 3.008 0.005 4.245 58 1.234 2.992 0.005 4.231 59 1.234 2.996 0.005 4.236 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.242 2.950 0.006 4.198 63 1.239 2.972 0.009 4.220 64 1.235 2.993 0.006 4.233 65 1.233 2.998 0.006 4.237 66 1.243 2.988 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 4.247 71 1.230 3.005 0.005 4.240 72 1.233 3.021 0.006 4.259 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 4.198 77 1.231 3.006 0.005 4.241 78 1.242 2.972 0.007 4.222 79 1.238 2.974 0.009 4.221 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.235 82 1.228 2.963 0.004 4.195 83 1.238 2.972 0.010 4.220 84 1.233 2.999 0.006 4.238 85 1.232 3.000 0.005 4.237 86 1.233 2.948 0.005 4.187 87 1.229 3.008 0.004 4.242 88 1.238 2.956 0.005 4.199 89 1.233 2.993 0.005 4.232 90 1.229 2.981 0.004 4.215 91 1.231 3.009 0.005 4.245 92 1.240 2.967 0.006 4.213 93 1.230 3.008 0.005 4.243 94 1.240 2.981 0.010 4.232 95 1.229 3.002 0.005 4.235 96 1.247 2.975 0.011 4.233 97 1.244 2.953 0.011 4.208 98 1.247 2.955 0.011 4.213 99 1.245 2.958 0.010 4.213 100 1.244 2.955 0.011 4.210 101 1.247 2.948 0.011 4.206 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 0.148 0.006 0.000 0.154 112 0.152 0.006 0.000 0.159 113 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 0.154 0.006 0.000 0.160 117 0.155 0.006 0.000 0.162 -------------------------------------------------- tot 108.15 239.30 16.11 363.56 total amount of memory used by VASP MPI-rank0 426138. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12072. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1084.839 User time (sec): 877.010 System time (sec): 207.830 Elapsed time (sec): 1085.149 Maximum memory used (kb): 946708. Average memory used (kb): N/A Minor page faults: 341190 Major page faults: 0 Voluntary context switches: 24000