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 00:18:15 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.122 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.367 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.304 0.089 0.609- 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- 43 1.64 39 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 0.318 0.599 0.615- 39 1.62 99 1.63 51 1.63 94 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 0.340 0.841 0.539- 51 1.61 57 1.61 55 1.63 59 1.63 15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.813 0.122 0.617- 66 1.64 47 1.65 76 1.65 86 1.66 18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.832 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.626 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.870 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.815 0.657 0.653- 97 1.64 92 1.65 82 1.67 62 1.68 25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.835 0.857 0.545- 90 1.64 82 1.66 88 1.68 86 1.71 29 0.964 0.389 0.651- 98 1.62 70 1.63 62 1.68 47 1.68 30 0.545 0.217 0.653- 95 1.62 78 1.63 96 1.65 76 1.68 31 0.622 0.485 0.722- 95 1.64 101 1.65 100 1.66 92 1.66 32 0.065 0.019 0.104- 102 1.00 11 1.61 33 0.075 0.032 0.439- 12 1.62 1 1.63 34 0.295 0.244 0.269- 2 1.63 6 1.63 35 0.308 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 0.354 0.443 0.596- 10 1.62 7 1.64 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 0.688 0.560- 14 1.61 10 1.63 52 0.159 0.766 0.107- 105 0.97 11 1.67 53 0.138 0.782 0.412- 12 1.62 8 1.62 54 0.415 0.996 0.269- 2 1.63 13 1.63 55 0.372 0.943 0.592- 3 1.62 14 1.63 56 0.470 0.813 0.186- 13 1.63 25 1.63 57 0.433 0.874 0.484- 14 1.61 26 1.62 58 0.227 0.938 0.192- 13 1.62 11 1.63 59 0.181 0.868 0.520- 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 0.935 0.546 0.677- 29 1.68 24 1.68 63 0.552 0.991 0.105- 106 1.00 25 1.61 64 0.569 0.084 0.442- 26 1.62 15 1.63 65 0.811 0.198 0.257- 16 1.62 20 1.62 66 0.781 0.200 0.556- 21 1.64 17 1.64 67 0.644 0.240 0.109- 107 0.97 18 1.67 68 0.652 0.328 0.410- 15 1.63 19 1.63 69 0.873 0.448 0.284- 23 1.62 20 1.62 70 0.914 0.430 0.586- 21 1.61 29 1.63 71 0.969 0.333 0.186- 20 1.62 4 1.62 72 0.940 0.330 0.487- 21 1.57 5 1.63 73 0.710 0.409 0.195- 20 1.62 18 1.63 74 0.700 0.437 0.515- 21 1.60 19 1.63 75 0.752 0.101 0.360- 15 1.62 16 1.62 76 0.668 0.096 0.652- 17 1.65 30 1.68 77 0.502 0.189 0.338- 15 1.62 2 1.62 78 0.395 0.147 0.663- 30 1.63 3 1.64 79 0.548 0.492 0.106- 108 1.00 18 1.61 80 0.582 0.582 0.438- 19 1.62 22 1.62 81 0.820 0.699 0.252- 23 1.62 27 1.63 82 0.824 0.719 0.587- 28 1.66 24 1.67 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 0.885 0.979 0.593- 17 1.66 28 1.71 87 0.979 0.838 0.183- 27 1.62 11 1.62 88 0.930 0.832 0.486- 12 1.63 28 1.68 89 0.720 0.913 0.192- 27 1.62 25 1.63 90 0.687 0.909 0.519- 28 1.64 26 1.66 91 0.770 0.625 0.360- 22 1.61 23 1.62 92 0.672 0.570 0.664- 24 1.65 31 1.66 93 0.514 0.685 0.335- 22 1.62 9 1.62 94 0.399 0.620 0.676- 117 0.96 10 1.64 95 0.565 0.336 0.701- 30 1.62 31 1.64 96 0.545 0.277 0.588- 110 0.98 30 1.65 97 0.832 0.782 0.699- 112 0.97 24 1.64 98 0.121 0.365 0.672- 113 0.98 29 1.62 99 0.160 0.651 0.622- 114 0.98 10 1.63 100 0.757 0.433 0.759- 115 0.98 31 1.66 101 0.527 0.573 0.767- 116 1.00 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 0.614 0.233 0.563- 96 0.98 111 0.081 0.019 0.618- 45 0.98 112 0.770 0.861 0.695- 97 0.97 113 0.146 0.267 0.673- 98 0.98 114 0.107 0.617 0.654- 99 0.98 115 0.831 0.499 0.766- 100 0.98 116 0.552 0.556 0.808- 101 1.00 117 0.373 0.687 0.704- 94 0.96 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.121791400 0.131523800 0.386294000 0.367460550 0.125422350 0.307429740 0.304251950 0.089406890 0.609417370 0.094170610 0.398967270 0.149954490 0.087166450 0.383421370 0.462845390 0.345209870 0.372309270 0.228907680 0.340805890 0.351372540 0.537474820 0.122596710 0.632648260 0.382252130 0.373353390 0.625718250 0.306940250 0.318398420 0.598972260 0.614818870 0.107257270 0.897481950 0.146861500 0.082028560 0.877453480 0.463842130 0.353361300 0.873213000 0.228773020 0.339532280 0.840677700 0.538771990 0.618536690 0.174659210 0.387007930 0.863207530 0.100372130 0.308479370 0.812645690 0.122078270 0.616604180 0.590407190 0.370469580 0.148816550 0.593760250 0.426149000 0.461263750 0.840642900 0.349017560 0.229765380 0.831613860 0.353761630 0.536198730 0.625915390 0.680285040 0.385423930 0.869604980 0.606088910 0.305353430 0.815435160 0.656963110 0.652975140 0.597713780 0.870995190 0.147878940 0.583780440 0.926341210 0.463504220 0.850740490 0.851769180 0.226713770 0.834718240 0.856581550 0.545140470 0.964294800 0.388812300 0.650531600 0.545042670 0.216574570 0.653492330 0.622351740 0.485301480 0.721654930 0.065213230 0.018680610 0.103631630 0.075127800 0.032199330 0.438767930 0.295099420 0.244220570 0.268693970 0.307620090 0.188694440 0.552880780 0.148043120 0.272139850 0.107880820 0.149812860 0.280033460 0.415268970 0.411799440 0.493039980 0.268171390 0.353841730 0.442724960 0.596001650 0.458811190 0.312386690 0.184371300 0.442070410 0.378397300 0.480940590 0.216344450 0.438970620 0.194686300 0.191478700 0.405888250 0.514686620 0.260968990 0.073721060 0.356579720 0.150821180 0.075643830 0.636833430 0.007642540 0.148162020 0.336411780 0.895823010 0.231514180 0.657558720 0.044417610 0.523799190 0.109994840 0.064529020 0.530555140 0.431552430 0.301952300 0.745619760 0.268517510 0.374308640 0.687845660 0.560495740 0.159431290 0.766081160 0.106939360 0.137674280 0.781753450 0.412410500 0.415383830 0.995711290 0.268585070 0.371792240 0.942974350 0.592132550 0.470228910 0.812866570 0.185878900 0.433470120 0.873705000 0.483923300 0.227150110 0.938446330 0.192456960 0.180698400 0.868062470 0.519843970 0.270712820 0.580833800 0.358707200 0.022359170 0.645771590 0.327271120 0.934893470 0.546098650 0.677001260 0.551602380 0.991279290 0.104800320 0.569179700 0.083726510 0.441786860 0.811067750 0.198382460 0.256775860 0.781122510 0.200146300 0.555779810 0.644129350 0.240292220 0.108563440 0.652446550 0.328159290 0.410498120 0.872714570 0.448356440 0.283845140 0.914223940 0.430352370 0.586269430 0.968753680 0.332790070 0.186181920 0.940093100 0.329963500 0.487412290 0.709902640 0.408779740 0.194836020 0.699619240 0.437275490 0.514703150 0.752439570 0.100971920 0.360115750 0.667994500 0.095666680 0.651526820 0.501895550 0.189427200 0.338209490 0.394869170 0.147409900 0.663381120 0.547834790 0.492472340 0.106007610 0.581503610 0.582496950 0.438356760 0.819792460 0.699161100 0.251716910 0.823870950 0.719249720 0.586744240 0.648245240 0.739339900 0.107799590 0.642078270 0.834194880 0.411219300 0.883202950 0.948084180 0.281861570 0.885418480 0.978647090 0.593393240 0.978741430 0.838092200 0.183154540 0.930289090 0.832071630 0.486296070 0.720409540 0.913009030 0.191921700 0.687241340 0.908859840 0.519484230 0.769855280 0.625497020 0.360065400 0.672327990 0.570233730 0.663858040 0.513820880 0.684917630 0.334504850 0.398502900 0.619810690 0.675764410 0.565047160 0.335532070 0.701032310 0.544765020 0.277486820 0.587750540 0.831645210 0.782470860 0.699417460 0.121000600 0.364875020 0.671872530 0.160027330 0.650676070 0.621682300 0.756907920 0.432926360 0.759014790 0.527162940 0.572663860 0.766981770 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 0.613991520 0.233246330 0.563289380 0.081357970 0.018581990 0.618364400 0.770143790 0.860592630 0.695473390 0.145761560 0.267208260 0.672582540 0.106510070 0.617482740 0.654226990 0.830687360 0.498578570 0.766063720 0.552202300 0.556486470 0.807743030 0.372707540 0.687404420 0.703779450 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 0.30425195 0.08940689 0.60941737 0.09417061 0.39896727 0.14995449 0.08716645 0.38342137 0.46284539 0.34520987 0.37230927 0.22890768 0.34080589 0.35137254 0.53747482 0.12259671 0.63264826 0.38225213 0.37335339 0.62571825 0.30694025 0.31839842 0.59897226 0.61481887 0.10725727 0.89748195 0.14686150 0.08202856 0.87745348 0.46384213 0.35336130 0.87321300 0.22877302 0.33953228 0.84067770 0.53877199 0.61853669 0.17465921 0.38700793 0.86320753 0.10037213 0.30847937 0.81264569 0.12207827 0.61660418 0.59040719 0.37046958 0.14881655 0.59376025 0.42614900 0.46126375 0.84064290 0.34901756 0.22976538 0.83161386 0.35376163 0.53619873 0.62591539 0.68028504 0.38542393 0.86960498 0.60608891 0.30535343 0.81543516 0.65696311 0.65297514 0.59771378 0.87099519 0.14787894 0.58378044 0.92634121 0.46350422 0.85074049 0.85176918 0.22671377 0.83471824 0.85658155 0.54514047 0.96429480 0.38881230 0.65053160 0.54504267 0.21657457 0.65349233 0.62235174 0.48530148 0.72165493 0.06521323 0.01868061 0.10363163 0.07512780 0.03219933 0.43876793 0.29509942 0.24422057 0.26869397 0.30762009 0.18869444 0.55288078 0.14804312 0.27213985 0.10788082 0.14981286 0.28003346 0.41526897 0.41179944 0.49303998 0.26817139 0.35384173 0.44272496 0.59600165 0.45881119 0.31238669 0.18437130 0.44207041 0.37839730 0.48094059 0.21634445 0.43897062 0.19468630 0.19147870 0.40588825 0.51468662 0.26096899 0.07372106 0.35657972 0.15082118 0.07564383 0.63683343 0.00764254 0.14816202 0.33641178 0.89582301 0.23151418 0.65755872 0.04441761 0.52379919 0.10999484 0.06452902 0.53055514 0.43155243 0.30195230 0.74561976 0.26851751 0.37430864 0.68784566 0.56049574 0.15943129 0.76608116 0.10693936 0.13767428 0.78175345 0.41241050 0.41538383 0.99571129 0.26858507 0.37179224 0.94297435 0.59213255 0.47022891 0.81286657 0.18587890 0.43347012 0.87370500 0.48392330 0.22715011 0.93844633 0.19245696 0.18069840 0.86806247 0.51984397 0.27071282 0.58083380 0.35870720 0.02235917 0.64577159 0.32727112 0.93489347 0.54609865 0.67700126 0.55160238 0.99127929 0.10480032 0.56917970 0.08372651 0.44178686 0.81106775 0.19838246 0.25677586 0.78112251 0.20014630 0.55577981 0.64412935 0.24029222 0.10856344 0.65244655 0.32815929 0.41049812 0.87271457 0.44835644 0.28384514 0.91422394 0.43035237 0.58626943 0.96875368 0.33279007 0.18618192 0.94009310 0.32996350 0.48741229 0.70990264 0.40877974 0.19483602 0.69961924 0.43727549 0.51470315 0.75243957 0.10097192 0.36011575 0.66799450 0.09566668 0.65152682 0.50189555 0.18942720 0.33820949 0.39486917 0.14740990 0.66338112 0.54783479 0.49247234 0.10600761 0.58150361 0.58249695 0.43835676 0.81979246 0.69916110 0.25171691 0.82387095 0.71924972 0.58674424 0.64824524 0.73933990 0.10779959 0.64207827 0.83419488 0.41121930 0.88320295 0.94808418 0.28186157 0.88541848 0.97864709 0.59339324 0.97874143 0.83809220 0.18315454 0.93028909 0.83207163 0.48629607 0.72040954 0.91300903 0.19192170 0.68724134 0.90885984 0.51948423 0.76985528 0.62549702 0.36006540 0.67232799 0.57023373 0.66385804 0.51382088 0.68491763 0.33450485 0.39850290 0.61981069 0.67576441 0.56504716 0.33553207 0.70103231 0.54476502 0.27748682 0.58775054 0.83164521 0.78247086 0.69941746 0.12100060 0.36487502 0.67187253 0.16002733 0.65067607 0.62168230 0.75690792 0.43292636 0.75901479 0.52716294 0.57266386 0.76698177 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 0.61399152 0.23324633 0.56328938 0.08135797 0.01858199 0.61836440 0.77014379 0.86059263 0.69547339 0.14576156 0.26720826 0.67258254 0.10651007 0.61748274 0.65422699 0.83068736 0.49857857 0.76606372 0.55220230 0.55648647 0.80774303 0.37270754 0.68740442 0.70377945 position of ions in cartesian coordinates (Angst): 1.18677437 1.28160999 9.04997222 3.58065319 1.22215551 7.20236557 2.96472836 0.87120935 14.27723513 0.91762856 3.88766475 3.51308581 0.84937778 3.73618052 10.84339369 3.36383544 3.62790067 5.36277588 3.32092165 3.42388647 12.59178809 1.19462157 6.16472709 8.95528058 3.63807491 6.09719886 7.19089796 3.10257609 5.83657737 14.40377974 1.04514916 8.74535132 3.44062423 0.79931254 8.55018749 10.86674499 3.44326558 8.50886690 5.35962111 3.30851119 8.19183253 12.62217777 6.02721944 1.70193523 9.06669794 8.41137040 0.97805815 7.22695597 7.91867965 1.18956973 14.44560542 5.75311659 3.60997414 3.48642651 5.78578988 4.15253222 10.80633953 8.19149342 3.40093879 5.38286980 8.10351157 3.44716653 12.56189226 6.09911985 6.62891512 9.02958850 8.47370920 5.90592429 7.15372244 7.94586114 6.40165877 15.29769263 5.82431434 8.48725585 3.46446049 5.68854342 9.02656518 10.85882854 8.28988757 8.29991146 5.31137766 8.13376164 8.34680473 12.77137649 9.39639711 3.78871147 15.24044615 5.31107019 2.11037191 15.30980919 6.06439451 4.72893292 16.90670077 0.63545858 0.18202984 2.42784867 0.73206932 0.31376058 10.27931466 2.87554318 2.37976338 6.29487635 2.99754860 1.83869901 12.95271399 1.44257954 2.65181778 2.52739733 1.45982445 2.72873564 9.72878854 4.01270552 4.80433934 6.28263351 3.44794705 4.31405368 13.96293594 4.47080305 3.04399587 4.31939182 4.30767554 3.68722438 11.26732224 2.10812955 4.27747019 4.56104834 1.86582973 3.95510499 12.05791343 2.54296535 0.71836160 8.35383557 1.46964984 0.73709769 14.91952981 0.07447136 1.44373813 7.88134753 8.72918607 2.25594825 15.40507527 0.43281941 5.10406692 2.57692391 0.62879142 5.16989906 10.11027223 2.94231984 7.26555754 6.29074230 3.64738317 6.70258822 13.13111484 1.55354951 7.46493997 2.50534111 1.34154224 7.61765578 9.66182122 4.04763296 9.70252944 6.29232507 3.62286256 9.18864382 13.87229190 4.58206097 7.92083198 4.35471139 4.22387156 8.51366111 11.33720022 2.21342336 9.14452134 4.50882007 1.76078303 8.45867849 12.17873818 2.63791235 5.65983041 8.40367750 0.21787491 6.29260502 7.66720307 9.10990114 5.32136000 15.86056888 5.37499010 9.65934261 2.45522836 5.54626913 0.81585791 10.35004118 7.90330370 1.93310217 6.01566268 7.61150770 1.95028959 13.02063154 6.27660251 2.34148429 2.54338953 6.35764797 3.19768913 9.61701860 8.50401004 4.36892863 6.64983311 8.90849062 4.19349121 13.73493260 9.43984586 3.24281293 4.36181044 9.16056800 3.21526993 11.41893916 6.91751849 3.98328060 4.56455593 6.81731375 4.26095230 12.05830069 7.33201195 0.98390270 8.43667655 6.50915217 0.93220674 15.26376185 4.89063085 1.84583925 7.92346370 3.84773155 1.43640924 15.54148060 5.33827750 4.79880807 2.48351236 5.66635726 5.67603668 10.26968190 7.98832006 6.81284949 5.89714322 8.02806218 7.00859943 13.74605630 6.31670906 7.20436457 2.52549430 6.25661613 8.12866185 9.63391417 8.60621217 9.23843564 6.60336267 8.62780100 9.53625041 13.90182694 9.53716969 8.16663859 4.29088595 9.06503459 8.10797223 11.39278871 7.01990109 8.89665215 4.49628017 6.69669953 8.85622112 12.17031031 7.50171620 6.09504312 8.43549697 6.55137908 5.55653994 15.55265373 5.00683508 6.67405656 7.83667258 3.88313978 6.03963370 15.83159235 5.50600034 3.26953186 16.42356063 5.30836468 2.70392037 13.76963157 8.10381705 7.62464645 16.38572844 1.17906857 3.55545895 15.74041463 1.55935751 6.34039584 14.56457399 7.37555298 4.21857299 17.78195562 5.13684438 5.58021990 17.96860347 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 5.98292985 2.27282688 13.19656334 0.79277809 0.18106886 14.48684329 7.50452754 8.38588998 16.29332803 1.42034728 2.60376279 15.75704852 1.03786821 6.01694941 15.32702057 8.09448346 4.85830913 17.94709569 5.38083592 5.42258224 18.92354523 3.63178154 6.69828864 16.48791975 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 426143. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12077. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1349 Maximum index for augmentation-charges 1352 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4234812E+04 (-0.2386023E+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 = 46156.06163392 -Hartree energ DENC = -76265.83696539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.75091118 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01436202 eigenvalues EBANDS = -1928.23800673 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4234.81185141 eV energy without entropy = 4234.79748939 energy(sigma->0) = 4234.80706407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3357 total energy-change (2. order) :-0.4661376E+04 (-0.4560728E+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 = 46156.06163392 -Hartree energ DENC = -76265.83696539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.75091118 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01694200 eigenvalues EBANDS = -6589.61652299 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.56408487 eV energy without entropy = -426.58102687 energy(sigma->0) = -426.56973221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5161449E+03 (-0.5139198E+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 = 46156.06163392 -Hartree energ DENC = -76265.83696539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.75091118 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.15478480 eigenvalues EBANDS = -7105.89930136 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.70902044 eV energy without entropy = -942.86380524 energy(sigma->0) = -942.76061537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1237677E+02 (-0.1233099E+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 = 46156.06163392 -Hartree energ DENC = -76265.83696539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.75091118 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.16304359 eigenvalues EBANDS = -7118.28432521 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.08578551 eV energy without entropy = -955.24882910 energy(sigma->0) = -955.14013337 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4077937E+00 (-0.4072620E+00) number of electron 560.0000448 magnetization augmentation part 51.8702092 magnetization Broyden mixing: rms(total) = 0.81177E+01 rms(broyden)= 0.81121E+01 rms(prec ) = 0.84304E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.06163392 -Hartree energ DENC = -76265.83696539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.75091118 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.16195431 eigenvalues EBANDS = -7118.69102967 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.49357925 eV energy without entropy = -955.65553356 energy(sigma->0) = -955.54756402 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) : 0.1079047E+03 (-0.4707832E+02) number of electron 560.0000375 magnetization augmentation part 42.2317161 magnetization Broyden mixing: rms(total) = 0.37610E+01 rms(broyden)= 0.37586E+01 rms(prec ) = 0.37947E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1325 1.1325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.06163392 -Hartree energ DENC = -77592.67992932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.55086902 PAW double counting = 45865.28050293 -45468.62301299 entropy T*S EENTRO = 0.08433371 eigenvalues EBANDS = -5743.98043281 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.58886455 eV energy without entropy = -847.67319825 energy(sigma->0) = -847.61697578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) : 0.6166126E+00 (-0.1465700E+01) number of electron 560.0000374 magnetization augmentation part 41.5495637 magnetization Broyden mixing: rms(total) = 0.14776E+01 rms(broyden)= 0.14774E+01 rms(prec ) = 0.15064E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2854 1.2810 1.2899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.06163392 -Hartree energ DENC = -77811.69808129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.64805883 PAW double counting = 65416.34263661 -65019.35393365 entropy T*S EENTRO = 0.12223495 eigenvalues EBANDS = -5535.81197229 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.97225193 eV energy without entropy = -847.09448688 energy(sigma->0) = -847.01299691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.2856515E+00 (-0.1788067E+00) number of electron 560.0000378 magnetization augmentation part 41.7625438 magnetization Broyden mixing: rms(total) = 0.59578E+00 rms(broyden)= 0.59570E+00 rms(prec ) = 0.61575E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4996 1.0857 1.0857 2.3275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.06163392 -Hartree energ DENC = -77919.82460674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.72643424 PAW double counting = 75810.45171603 -75413.47555998 entropy T*S EENTRO = 0.03618976 eigenvalues EBANDS = -5431.37957864 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.68660041 eV energy without entropy = -846.72279017 energy(sigma->0) = -846.69866367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3669 total energy-change (2. order) : 0.1153034E+00 (-0.6792737E-01) number of electron 560.0000377 magnetization augmentation part 41.6896942 magnetization Broyden mixing: rms(total) = 0.15125E+00 rms(broyden)= 0.15086E+00 rms(prec ) = 0.16881E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3747 2.4981 1.1227 1.1227 0.7555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.06163392 -Hartree energ DENC = -78043.89919286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.91040562 PAW double counting = 82511.07595044 -82114.63468846 entropy T*S EENTRO = 0.10584862 eigenvalues EBANDS = -5311.90842531 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57129705 eV energy without entropy = -846.67714566 energy(sigma->0) = -846.60657992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3399 total energy-change (2. order) : 0.2840245E-01 (-0.1862250E-01) number of electron 560.0000376 magnetization augmentation part 41.6625418 magnetization Broyden mixing: rms(total) = 0.13062E+00 rms(broyden)= 0.13008E+00 rms(prec ) = 0.15114E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2105 2.5310 1.1379 1.1379 0.6228 0.6228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.06163392 -Hartree energ DENC = -78069.95247300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.84586958 PAW double counting = 83031.96132077 -82635.54967683 entropy T*S EENTRO = 0.12423255 eigenvalues EBANDS = -5286.75097257 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.54289460 eV energy without entropy = -846.66712715 energy(sigma->0) = -846.58430545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3363 total energy-change (2. order) : 0.1582502E-01 (-0.1164828E-01) number of electron 560.0000377 magnetization augmentation part 41.6608999 magnetization Broyden mixing: rms(total) = 0.99486E-01 rms(broyden)= 0.98864E-01 rms(prec ) = 0.11865E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1147 2.5489 1.2289 1.0979 0.7466 0.7466 0.3193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.06163392 -Hartree energ DENC = -78081.32624598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.98976334 PAW double counting = 82990.05380891 -82593.61861912 entropy T*S EENTRO = 0.13067794 eigenvalues EBANDS = -5275.53525957 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52706958 eV energy without entropy = -846.65774752 energy(sigma->0) = -846.57062889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3651 total energy-change (2. order) : 0.8670086E-02 (-0.5976626E-02) number of electron 560.0000377 magnetization augmentation part 41.6592249 magnetization Broyden mixing: rms(total) = 0.74919E-01 rms(broyden)= 0.74379E-01 rms(prec ) = 0.87589E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0879 2.5564 1.5837 0.9717 0.9004 0.9004 0.4206 0.2822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.06163392 -Hartree energ DENC = -78089.21134858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.10508669 PAW double counting = 82870.11266354 -82473.64605456 entropy T*S EENTRO = 0.13356304 eigenvalues EBANDS = -5267.79111453 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51839949 eV energy without entropy = -846.65196253 energy(sigma->0) = -846.56292050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3309 total energy-change (2. order) : 0.7176380E-02 (-0.4139183E-02) number of electron 560.0000377 magnetization augmentation part 41.6578826 magnetization Broyden mixing: rms(total) = 0.71876E-01 rms(broyden)= 0.71620E-01 rms(prec ) = 0.85381E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0361 2.5467 1.7576 1.0142 1.0142 0.6511 0.6511 0.3384 0.3155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.06163392 -Hartree energ DENC = -78103.82593351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.23956943 PAW double counting = 82603.24111327 -82206.71564536 entropy T*S EENTRO = 0.13686391 eigenvalues EBANDS = -5253.36599576 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51122311 eV energy without entropy = -846.64808702 energy(sigma->0) = -846.55684441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3948 total energy-change (2. order) : 0.3738531E-02 (-0.4984954E-02) number of electron 560.0000376 magnetization augmentation part 41.6570432 magnetization Broyden mixing: rms(total) = 0.42529E-01 rms(broyden)= 0.41961E-01 rms(prec ) = 0.55114E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0265 2.5487 2.0362 1.0112 1.0112 0.7646 0.7646 0.4283 0.4283 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.06163392 -Hartree energ DENC = -78110.61293405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.28128745 PAW double counting = 82520.40117710 -82123.85812133 entropy T*S EENTRO = 0.14233898 eigenvalues EBANDS = -5246.64003765 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50748458 eV energy without entropy = -846.64982356 energy(sigma->0) = -846.55493091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) : 0.4359092E-02 (-0.1168877E-02) number of electron 560.0000376 magnetization augmentation part 41.6578202 magnetization Broyden mixing: rms(total) = 0.23151E-01 rms(broyden)= 0.23041E-01 rms(prec ) = 0.32514E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0565 2.5327 2.5327 1.0805 1.0805 0.8212 0.8212 0.4963 0.4754 0.4754 0.2491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.06163392 -Hartree energ DENC = -78123.68350038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.36148323 PAW double counting = 82375.22528584 -81978.63976050 entropy T*S EENTRO = 0.14313663 eigenvalues EBANDS = -5233.68857524 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50312549 eV energy without entropy = -846.64626212 energy(sigma->0) = -846.55083770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3237 total energy-change (2. order) : 0.1124306E-02 (-0.9684312E-03) number of electron 560.0000376 magnetization augmentation part 41.6586542 magnetization Broyden mixing: rms(total) = 0.15759E-01 rms(broyden)= 0.15650E-01 rms(prec ) = 0.23408E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0562 2.6581 2.5397 1.1613 1.1613 0.9392 0.9392 0.5470 0.5470 0.4388 0.4388 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.06163392 -Hartree energ DENC = -78136.00574387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.43058265 PAW double counting = 82270.19647694 -81873.57843509 entropy T*S EENTRO = 0.14514311 eigenvalues EBANDS = -5221.46882983 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50200118 eV energy without entropy = -846.64714429 energy(sigma->0) = -846.55038222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1157156E-02 (-0.3437552E-03) number of electron 560.0000376 magnetization augmentation part 41.6594352 magnetization Broyden mixing: rms(total) = 0.15192E-01 rms(broyden)= 0.15152E-01 rms(prec ) = 0.20756E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0830 2.8046 2.6037 1.4884 1.0934 1.0679 1.0679 0.6413 0.6413 0.4423 0.4423 0.4555 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.06163392 -Hartree energ DENC = -78144.89288827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.46940913 PAW double counting = 82280.62167273 -81883.99496708 entropy T*S EENTRO = 0.14516198 eigenvalues EBANDS = -5212.63035175 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50315834 eV energy without entropy = -846.64832032 energy(sigma->0) = -846.55154566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.2981339E-02 (-0.3138412E-03) number of electron 560.0000376 magnetization augmentation part 41.6576675 magnetization Broyden mixing: rms(total) = 0.99371E-02 rms(broyden)= 0.98363E-02 rms(prec ) = 0.13565E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1406 3.4005 2.5586 1.8864 1.1130 1.1130 1.0899 0.8130 0.6308 0.6308 0.4468 0.4468 0.4505 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.06163392 -Hartree energ DENC = -78155.94027152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.51366392 PAW double counting = 82300.19916823 -81903.56786375 entropy T*S EENTRO = 0.14734185 eigenvalues EBANDS = -5201.63698332 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50613968 eV energy without entropy = -846.65348153 energy(sigma->0) = -846.55525363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.3479053E-02 (-0.1960657E-03) number of electron 560.0000376 magnetization augmentation part 41.6571342 magnetization Broyden mixing: rms(total) = 0.84615E-02 rms(broyden)= 0.84012E-02 rms(prec ) = 0.10699E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1711 3.9002 2.5925 2.2067 1.1137 1.1137 1.1174 0.8915 0.7460 0.5814 0.5814 0.4451 0.4451 0.2478 0.4132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.06163392 -Hartree energ DENC = -78163.49056042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54181889 PAW double counting = 82323.50135414 -81926.86821576 entropy T*S EENTRO = 0.14694741 eigenvalues EBANDS = -5194.11976791 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50961873 eV energy without entropy = -846.65656614 energy(sigma->0) = -846.55860120 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) :-0.2365980E-02 (-0.8381397E-04) number of electron 560.0000376 magnetization augmentation part 41.6569263 magnetization Broyden mixing: rms(total) = 0.47678E-02 rms(broyden)= 0.47199E-02 rms(prec ) = 0.61137E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2313 4.5891 2.6085 2.4474 1.2282 1.2282 1.1083 1.1083 0.7018 0.7018 0.6018 0.6018 0.4447 0.4447 0.2478 0.4066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.06163392 -Hartree energ DENC = -78167.73209012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54677854 PAW double counting = 82341.20814679 -81944.57685527 entropy T*S EENTRO = 0.14787142 eigenvalues EBANDS = -5189.88464098 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51198471 eV energy without entropy = -846.65985612 energy(sigma->0) = -846.56127518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.2241566E-02 (-0.2585498E-04) number of electron 560.0000376 magnetization augmentation part 41.6571332 magnetization Broyden mixing: rms(total) = 0.25765E-02 rms(broyden)= 0.25733E-02 rms(prec ) = 0.33603E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3046 5.5352 2.6354 2.4562 1.7727 1.1461 1.0645 1.0645 0.9052 0.9052 0.6686 0.5873 0.5873 0.4448 0.4448 0.2478 0.4075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.06163392 -Hartree energ DENC = -78170.74537894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54675930 PAW double counting = 82353.59536338 -81956.96724206 entropy T*S EENTRO = 0.14770003 eigenvalues EBANDS = -5186.87023291 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51422627 eV energy without entropy = -846.66192630 energy(sigma->0) = -846.56345962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2940 total energy-change (2. order) :-0.1140254E-02 (-0.8310666E-05) number of electron 560.0000376 magnetization augmentation part 41.6569443 magnetization Broyden mixing: rms(total) = 0.13895E-02 rms(broyden)= 0.13855E-02 rms(prec ) = 0.18680E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3731 6.4334 2.7574 2.3239 2.3239 1.0921 1.0921 1.1242 1.1242 0.8175 0.8175 0.7164 0.5879 0.5879 0.4448 0.4448 0.2478 0.4074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.06163392 -Hartree energ DENC = -78172.36345966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54816075 PAW double counting = 82352.00119211 -81955.37452504 entropy T*S EENTRO = 0.14774522 eigenvalues EBANDS = -5185.25328481 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51536653 eV energy without entropy = -846.66311175 energy(sigma->0) = -846.56461493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2328 total energy-change (2. order) :-0.6091023E-03 (-0.2862454E-05) number of electron 560.0000376 magnetization augmentation part 41.6569041 magnetization Broyden mixing: rms(total) = 0.81122E-03 rms(broyden)= 0.80846E-03 rms(prec ) = 0.10803E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4342 7.1078 3.1676 2.5533 2.2343 1.5732 1.0544 1.0544 1.0120 1.0120 0.8192 0.8192 0.6843 0.5893 0.5893 0.4449 0.4449 0.2478 0.4072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.06163392 -Hartree energ DENC = -78172.93684610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54644429 PAW double counting = 82351.02467612 -81954.39874862 entropy T*S EENTRO = 0.14763580 eigenvalues EBANDS = -5184.67794202 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51597563 eV energy without entropy = -846.66361143 energy(sigma->0) = -846.56518756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.3063810E-03 (-0.1631702E-05) number of electron 560.0000376 magnetization augmentation part 41.6569239 magnetization Broyden mixing: rms(total) = 0.58791E-03 rms(broyden)= 0.58611E-03 rms(prec ) = 0.71678E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4422 7.2726 3.3262 2.5617 2.1327 1.8850 1.1089 1.1089 1.0807 1.0807 0.8379 0.8379 0.7880 0.6589 0.5887 0.5887 0.2478 0.4448 0.4448 0.4073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.06163392 -Hartree energ DENC = -78173.15394448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54554315 PAW double counting = 82351.86963373 -81955.24389384 entropy T*S EENTRO = 0.14753081 eigenvalues EBANDS = -5184.45995629 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51628201 eV energy without entropy = -846.66381282 energy(sigma->0) = -846.56545895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.9393868E-04 (-0.7724431E-06) number of electron 560.0000376 magnetization augmentation part 41.6569173 magnetization Broyden mixing: rms(total) = 0.44163E-03 rms(broyden)= 0.44114E-03 rms(prec ) = 0.51999E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4494 7.3413 3.3947 2.5013 2.1877 2.1877 1.2153 1.2153 1.0978 1.0978 0.8336 0.8336 0.8417 0.8417 0.6754 0.5892 0.5892 0.2478 0.4448 0.4448 0.4073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.06163392 -Hartree energ DENC = -78173.17959102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54553721 PAW double counting = 82351.45307455 -81954.82710567 entropy T*S EENTRO = 0.14750094 eigenvalues EBANDS = -5184.43459686 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51637595 eV energy without entropy = -846.66387689 energy(sigma->0) = -846.56554293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.5416122E-04 (-0.4025412E-06) number of electron 560.0000376 magnetization augmentation part 41.6569234 magnetization Broyden mixing: rms(total) = 0.25270E-03 rms(broyden)= 0.25208E-03 rms(prec ) = 0.31106E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5118 7.8286 3.9733 2.6459 2.4883 2.3156 1.3371 1.0924 1.0924 1.0431 1.0431 0.9021 0.9021 0.8756 0.8095 0.6761 0.5890 0.5890 0.2478 0.4448 0.4448 0.4073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.06163392 -Hartree energ DENC = -78173.17365050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54554824 PAW double counting = 82350.50250748 -81953.87624891 entropy T*S EENTRO = 0.14746386 eigenvalues EBANDS = -5184.44085518 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51643011 eV energy without entropy = -846.66389397 energy(sigma->0) = -846.56558473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.2709994E-04 (-0.2405111E-06) number of electron 560.0000376 magnetization augmentation part 41.6569200 magnetization Broyden mixing: rms(total) = 0.18443E-03 rms(broyden)= 0.18399E-03 rms(prec ) = 0.21332E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5058 7.8565 4.1234 2.7127 2.5450 2.2562 1.4235 1.1769 1.1769 1.0648 1.0648 0.8894 0.8894 0.8684 0.8450 0.8450 0.6659 0.5890 0.5890 0.2478 0.4448 0.4448 0.4073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.06163392 -Hartree energ DENC = -78173.19427129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54582845 PAW double counting = 82350.34778339 -81953.72140014 entropy T*S EENTRO = 0.14741448 eigenvalues EBANDS = -5184.42061701 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51645721 eV energy without entropy = -846.66387169 energy(sigma->0) = -846.56559537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.5051974E-05 (-0.1309429E-06) number of electron 560.0000376 magnetization augmentation part 41.6569200 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.06163392 -Hartree energ DENC = -78173.19455699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54594146 PAW double counting = 82350.30349574 -81953.67708868 entropy T*S EENTRO = 0.14739712 eigenvalues EBANDS = -5184.42045582 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51646226 eV energy without entropy = -846.66385938 energy(sigma->0) = -846.56559464 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -90.0796 2 -90.0963 3 -90.1368 4 -89.9104 5 -89.9615 6 -90.0933 7 -90.3013 8 -90.0318 9 -90.0527 10 -89.6792 11 -89.9099 12 -90.2122 13 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-.253E+00 -.759E-04 0.121E-04 0.230E-03 0.246E+02 -.514E+01 -.192E+03 -.291E+02 0.264E+01 0.198E+03 0.446E+01 0.253E+01 -.621E+01 -.219E-03 -.138E-03 0.367E-03 -.770E+02 -.505E+02 -.165E+03 0.830E+02 0.555E+02 0.166E+03 -.615E+01 -.514E+01 -.146E+01 -.417E-03 -.441E-03 -.489E-04 -.373E+01 -.701E+00 -.191E+03 0.521E+01 -.232E+00 0.198E+03 -.165E+01 0.103E+01 -.727E+01 0.700E-04 -.138E-03 -.305E-03 0.335E+02 -.810E+02 -.200E+03 -.357E+02 0.869E+02 0.207E+03 0.203E+01 -.576E+01 -.604E+01 0.647E-04 -.616E-05 0.289E-03 ----------------------------------------------------------------------------------------------- -.888E+02 -.872E+02 0.442E+02 0.469E-12 0.227E-12 0.344E-11 0.888E+02 0.872E+02 -.443E+02 0.252E-02 -.395E-02 0.304E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.18677 1.28161 9.04997 -0.031963 0.035647 0.025749 3.58065 1.22216 7.20237 -0.059127 -0.052800 0.030538 2.96473 0.87121 14.27724 0.048191 0.008045 0.015879 0.91763 3.88766 3.51309 -0.026689 -0.005849 0.097865 0.84938 3.73618 10.84339 -0.154362 0.283607 -0.587812 3.36384 3.62790 5.36278 0.018816 0.005820 0.076357 3.32092 3.42389 12.59179 0.014808 -0.005674 0.065845 1.19462 6.16473 8.95528 -0.036989 -0.133945 0.108292 3.63807 6.09720 7.19090 0.023535 0.018256 0.108710 3.10258 5.83658 14.40378 0.083116 -0.079981 0.251774 1.04515 8.74535 3.44062 0.019473 -0.004283 0.104941 0.79931 8.55019 10.86674 0.260190 -0.069721 -0.052794 3.44327 8.50887 5.35962 -0.005846 -0.041718 0.107884 3.30851 8.19183 12.62218 -0.048782 0.147423 -0.073814 6.02722 1.70194 9.06670 0.054372 -0.089201 -0.218507 8.41137 0.97806 7.22696 0.069306 0.004221 0.012866 7.91868 1.18957 14.44561 -0.079408 -0.033962 0.027929 5.75312 3.60997 3.48643 0.010961 0.017614 0.098799 5.78579 4.15253 10.80634 -0.195264 0.865754 -0.331639 8.19149 3.40094 5.38287 0.024590 0.004495 0.094176 8.10351 3.44717 12.56189 -0.062782 0.017241 -0.042225 6.09912 6.62892 9.02959 -0.061785 -0.054677 0.122516 8.47371 5.90592 7.15372 -0.006033 0.034344 0.086357 7.94586 6.40166 15.29769 -0.232893 0.022868 0.059150 5.82431 8.48726 3.46446 -0.003659 0.017098 0.098522 5.68854 9.02657 10.85883 0.376878 -0.649669 0.545523 8.28989 8.29991 5.31138 0.007254 -0.007674 0.135939 8.13376 8.34680 12.77138 -0.039956 0.004347 0.026907 9.39640 3.78871 15.24045 0.019207 -0.009394 -0.026099 5.31107 2.11037 15.30981 -0.006871 0.206401 0.115746 6.06439 4.72893 16.90670 0.582728 -0.281192 -0.131111 0.63546 0.18203 2.42785 -0.012767 -0.007107 -0.035136 0.73207 0.31376 10.27931 -0.125305 0.007894 -0.082917 2.87554 2.37976 6.29488 -0.006333 0.044266 -0.024795 2.99755 1.83870 12.95271 0.006226 0.108845 0.013598 1.44258 2.65182 2.52740 0.007789 0.003891 -0.046364 1.45982 2.72874 9.72879 -0.027666 -0.075522 -0.032502 4.01271 4.80434 6.28263 0.007222 -0.110722 -0.061133 3.44795 4.31405 13.96294 0.009501 -0.025621 -0.025163 4.47080 3.04400 4.31939 0.060638 -0.023341 -0.056024 4.30768 3.68722 11.26732 -0.539113 -0.651038 1.432594 2.10813 4.27747 4.56105 -0.072767 0.018720 -0.060090 1.86583 3.95510 12.05791 0.005453 0.002986 0.029039 2.54297 0.71836 8.35384 0.042277 -0.001120 -0.028168 1.46965 0.73710 14.91953 0.041844 0.031715 0.019210 0.07447 1.44374 7.88135 -0.021767 0.025979 -0.042387 8.72919 2.25595 15.40508 0.008971 0.044967 0.031173 0.43282 5.10407 2.57692 0.004053 -0.000805 -0.023349 0.62879 5.16990 10.11027 -0.208849 0.091503 -0.298967 2.94232 7.26556 6.29074 -0.023336 0.084016 -0.069865 3.64738 6.70259 13.13111 0.063390 0.086852 -0.102664 1.55355 7.46494 2.50534 0.001526 -0.015318 -0.038195 1.34154 7.61766 9.66182 -0.033537 0.077053 0.046135 4.04763 9.70253 6.29233 0.017295 -0.065200 -0.047328 3.62286 9.18864 13.87229 -0.013881 -0.006841 -0.020879 4.58206 7.92083 4.35471 0.066680 0.006362 -0.047994 4.22387 8.51366 11.33720 0.381118 0.228276 -0.441785 2.21342 9.14452 4.50882 -0.072221 0.019909 -0.060846 1.76078 8.45868 12.17874 0.047219 -0.031044 0.029874 2.63791 5.65983 8.40368 0.022734 0.019001 -0.053628 0.21787 6.29261 7.66720 0.003152 0.042230 -0.053391 9.10990 5.32136 15.86057 -0.107209 0.001973 0.005550 5.37499 9.65934 2.45523 0.032701 -0.019585 -0.032604 5.54627 0.81586 10.35004 0.081458 -0.050973 0.240301 7.90330 1.93310 6.01566 -0.023700 0.066534 -0.034022 7.61151 1.95029 13.02063 -0.004814 0.019074 -0.001115 6.27660 2.34148 2.54339 -0.002512 -0.010632 -0.039808 6.35765 3.19769 9.61702 0.054357 -0.048539 0.189585 8.50401 4.36893 6.64983 -0.003373 -0.109899 -0.089245 8.90849 4.19349 13.73493 0.013004 0.017824 0.078064 9.43985 3.24281 4.36181 0.098291 -0.018001 -0.079177 9.16057 3.21527 11.41894 1.170278 -0.278386 -1.792497 6.91752 3.98328 4.56456 -0.074421 0.020714 -0.057768 6.81731 4.26095 12.05830 0.046743 -0.017293 0.048064 7.33201 0.98390 8.43668 -0.099688 0.030749 0.061444 6.50915 0.93221 15.26376 -0.037879 0.157510 0.040250 4.89063 1.84584 7.92346 0.036430 0.015904 0.048103 3.84773 1.43641 15.54148 0.037216 0.021379 0.003704 5.33828 4.79881 2.48351 0.016842 0.010590 -0.053287 5.66636 5.67604 10.26968 -0.181151 0.024330 -0.313122 7.98832 6.81285 5.89714 -0.019407 0.073812 -0.068571 8.02806 7.00860 13.74606 -0.037036 -0.059196 0.096194 6.31671 7.20436 2.52549 0.008567 -0.002277 -0.034814 6.25662 8.12866 9.63391 -0.011649 0.109875 -0.061082 8.60621 9.23844 6.60336 0.005094 -0.079918 -0.066729 8.62780 9.53625 13.90183 -0.006038 0.008755 0.003222 9.53717 8.16664 4.29089 0.096773 -0.004191 -0.077199 9.06503 8.10797 11.39279 -0.811337 0.199903 1.800741 7.01990 8.89665 4.49628 -0.084067 0.052561 -0.080956 6.69670 8.85622 12.17031 0.007593 0.002923 0.019613 7.50172 6.09504 8.43550 0.003595 -0.018293 -0.029985 6.55138 5.55654 15.55265 0.102738 0.255181 0.084993 5.00684 6.67406 7.83667 -0.033645 0.013428 -0.083917 3.88314 6.03963 15.83159 0.047976 -0.338302 -0.604652 5.50600 3.26953 16.42356 -0.353130 -0.222286 -0.223397 5.30836 2.70392 13.76963 0.006736 -0.016743 0.026172 8.10382 7.62465 16.38573 -0.009862 -0.019191 -0.037111 1.17907 3.55546 15.74041 -0.011511 -0.035359 -0.013928 1.55936 6.34040 14.56457 -0.172506 0.038605 0.011416 7.37555 4.21857 17.78196 0.479563 0.174708 0.235984 5.13684 5.58022 17.96860 0.094421 -0.114998 1.090997 0.94317 1.12583 2.52410 -0.000864 -0.006625 0.006955 1.88421 2.93589 1.71068 0.006638 -0.012238 0.022312 0.87289 5.99837 2.57787 -0.000846 -0.009638 0.012533 1.98471 7.71363 1.67129 0.000979 -0.009272 0.036848 5.71013 0.85173 2.54231 0.001071 -0.016070 -0.010799 6.65283 2.60701 1.68821 0.002089 -0.006652 0.027947 5.71277 5.72099 2.54868 0.005406 -0.008249 0.010054 6.70632 7.45709 1.67235 0.008095 -0.011543 0.033514 5.98293 2.27283 13.19656 -0.037890 0.012310 0.049226 0.79278 0.18107 14.48684 -0.045907 -0.033150 -0.027665 7.50453 8.38589 16.29333 0.035592 -0.037881 0.002769 1.42035 2.60376 15.75705 -0.006917 0.044648 -0.004571 1.03787 6.01695 15.32702 -0.021361 0.029165 -0.011327 8.09448 4.85831 17.94710 -0.219938 -0.128598 -0.048086 5.38084 5.42258 18.92355 -0.170637 0.096560 -1.210123 3.63178 6.69829 16.48792 -0.111512 0.140741 0.098686 ----------------------------------------------------------------------------------- total drift: -0.018998 -0.006042 0.009208 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.5164622634 eV energy without entropy= -846.6638593803 energy(sigma->0) = -846.56559464 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.984 0.501 2.115 4 0.627 0.982 0.504 2.113 5 0.623 0.994 0.529 2.146 6 0.619 0.975 0.509 2.103 7 0.606 0.924 0.468 1.997 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.630 0.988 0.503 2.121 11 0.627 0.983 0.505 2.115 12 0.620 0.983 0.517 2.121 13 0.619 0.974 0.508 2.102 14 0.627 0.998 0.526 2.151 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.951 0.475 2.046 18 0.629 0.982 0.501 2.112 19 0.623 0.989 0.521 2.133 20 0.617 0.981 0.520 2.118 21 0.637 1.034 0.559 2.230 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.616 0.926 0.451 1.992 25 0.629 0.983 0.501 2.112 26 0.615 0.965 0.502 2.082 27 0.617 0.981 0.519 2.116 28 0.599 0.891 0.432 1.922 29 0.621 0.946 0.465 2.033 30 0.623 0.965 0.485 2.073 31 0.619 0.947 0.469 2.035 32 1.238 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.234 2.988 0.006 4.228 35 1.236 2.973 0.006 4.215 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.232 2.996 0.005 4.234 39 1.236 2.993 0.006 4.236 40 1.235 2.990 0.006 4.230 41 1.235 2.976 0.005 4.215 42 1.234 2.991 0.005 4.230 43 1.237 3.003 0.006 4.247 44 1.235 2.992 0.006 4.232 45 1.239 2.971 0.010 4.220 46 1.230 3.006 0.005 4.241 47 1.236 2.959 0.006 4.201 48 1.238 2.973 0.009 4.220 49 1.232 2.998 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 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.986 0.007 4.233 56 1.235 2.990 0.006 4.231 57 1.232 3.006 0.005 4.244 58 1.234 2.992 0.005 4.231 59 1.234 2.995 0.005 4.234 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.243 2.948 0.006 4.197 63 1.239 2.972 0.009 4.220 64 1.235 2.993 0.006 4.233 65 1.233 2.998 0.006 4.237 66 1.243 2.989 0.007 4.238 67 1.238 2.973 0.010 4.221 68 1.236 2.989 0.006 4.231 69 1.233 3.002 0.005 4.240 70 1.242 2.998 0.007 4.246 71 1.230 3.005 0.005 4.240 72 1.233 3.022 0.006 4.261 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 2.948 0.007 4.196 77 1.231 3.006 0.005 4.241 78 1.242 2.971 0.007 4.221 79 1.238 2.974 0.009 4.222 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.235 82 1.228 2.963 0.004 4.196 83 1.238 2.972 0.010 4.220 84 1.233 2.999 0.006 4.238 85 1.232 3.000 0.005 4.237 86 1.234 2.949 0.005 4.188 87 1.229 3.008 0.004 4.242 88 1.237 2.959 0.006 4.202 89 1.233 2.993 0.005 4.232 90 1.229 2.980 0.004 4.214 91 1.231 3.009 0.005 4.245 92 1.239 2.961 0.006 4.206 93 1.230 3.008 0.005 4.243 94 1.239 2.974 0.010 4.224 95 1.228 2.998 0.004 4.230 96 1.247 2.975 0.011 4.233 97 1.243 2.952 0.011 4.206 98 1.247 2.954 0.011 4.212 99 1.245 2.962 0.010 4.216 100 1.245 2.951 0.011 4.207 101 1.247 2.934 0.010 4.191 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 0.148 0.006 0.000 0.154 112 0.152 0.006 0.000 0.158 113 0.147 0.006 0.000 0.154 114 0.149 0.006 0.000 0.155 115 0.152 0.006 0.000 0.158 116 0.146 0.005 0.000 0.152 117 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 108.13 239.23 16.08 363.44 total amount of memory used by VASP MPI-rank0 426143. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12077. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1098.333 User time (sec): 896.629 System time (sec): 201.704 Elapsed time (sec): 1098.773 Maximum memory used (kb): 944868. Average memory used (kb): N/A Minor page faults: 327746 Major page faults: 0 Voluntary context switches: 24823