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 01:44:09 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 78 1.64 35 1.64 4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.341 0.352 0.538- 39 1.64 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 0.319 0.599 0.615- 94 1.62 39 1.62 99 1.63 51 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- 57 1.61 51 1.61 55 1.63 59 1.63 15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.813 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 1.65 92 1.65 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 0.835 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 0.654- 95 1.61 78 1.63 96 1.65 76 1.68 31 0.622 0.486 0.722- 101 1.64 95 1.64 92 1.66 100 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 0.192 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 0.561- 14 1.61 10 1.64 52 0.159 0.766 0.107- 105 0.97 11 1.67 53 0.138 0.782 0.412- 12 1.62 8 1.62 54 0.415 0.996 0.269- 2 1.63 13 1.63 55 0.372 0.943 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 0.934 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 0.781 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 0.671 0.571 0.664- 24 1.65 31 1.66 93 0.514 0.685 0.335- 22 1.62 9 1.62 94 0.399 0.619 0.675- 117 0.97 10 1.62 95 0.563 0.336 0.701- 30 1.61 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 1.65 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 0.434 0.760- 115 0.97 31 1.66 101 0.527 0.572 0.767- 116 0.96 31 1.64 102 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 0.018 0.618- 45 0.98 112 0.770 0.860 0.695- 97 0.97 113 0.146 0.267 0.673- 98 0.98 114 0.107 0.618 0.654- 99 0.98 115 0.829 0.500 0.766- 100 0.97 116 0.551 0.558 0.807- 101 0.96 117 0.372 0.686 0.704- 94 0.97 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 0.304301540 0.089384360 0.609428320 0.094170610 0.398967270 0.149954490 0.087166450 0.383421370 0.462845390 0.345209870 0.372309270 0.228907680 0.341046260 0.351605370 0.537617910 0.122596710 0.632648260 0.382252130 0.373353390 0.625718250 0.306940250 0.318560940 0.599127020 0.615100910 0.107257270 0.897481950 0.146861500 0.082028560 0.877453480 0.463842130 0.353361300 0.873213000 0.228773020 0.339538570 0.840743090 0.538743940 0.618536690 0.174659210 0.387007930 0.863207530 0.100372130 0.308479370 0.812565460 0.122090860 0.616657380 0.590407190 0.370469580 0.148816550 0.593760250 0.426149000 0.461263750 0.840642900 0.349017560 0.229765380 0.831522500 0.353780040 0.536176810 0.625915390 0.680285040 0.385423930 0.869604980 0.606088910 0.305353430 0.814717950 0.656783820 0.653035190 0.597713780 0.870995190 0.147878940 0.583780440 0.926341210 0.463504220 0.850740490 0.851769180 0.226713770 0.834701360 0.856598250 0.545151650 0.964284560 0.388794130 0.650531660 0.544960420 0.217320550 0.653625420 0.622155430 0.485733080 0.721769700 0.065213230 0.018680610 0.103631630 0.075127800 0.032199330 0.438767930 0.295099420 0.244220570 0.268693970 0.307503720 0.188928810 0.552872760 0.148043120 0.272139850 0.107880820 0.149812860 0.280033460 0.415268970 0.411799440 0.493039980 0.268171390 0.353989550 0.442997000 0.596113230 0.458811190 0.312386690 0.184371300 0.442070410 0.378397300 0.480940590 0.216344450 0.438970620 0.194686300 0.191585500 0.405923230 0.514716920 0.260968990 0.073721060 0.356579720 0.150875290 0.075588100 0.636857790 0.007642540 0.148162020 0.336411780 0.895832820 0.231616190 0.657606590 0.044417610 0.523799190 0.109994840 0.064529020 0.530555140 0.431552430 0.301952300 0.745619760 0.268517510 0.374481320 0.687988080 0.560612390 0.159431290 0.766081160 0.106939360 0.137674280 0.781753450 0.412410500 0.415383830 0.995711290 0.268585070 0.371853930 0.943015320 0.592096610 0.470228910 0.812866570 0.185878900 0.433470120 0.873705000 0.483923300 0.227150110 0.938446330 0.192456960 0.180822990 0.867945860 0.519861640 0.270712820 0.580833800 0.358707200 0.022359170 0.645771590 0.327271120 0.934466680 0.545929300 0.677087270 0.551602380 0.991279290 0.104800320 0.569179700 0.083726510 0.441786860 0.811067750 0.198382460 0.256775860 0.781195610 0.200156700 0.555790120 0.644129350 0.240292220 0.108563440 0.652446550 0.328159290 0.410498120 0.872714570 0.448356440 0.283845140 0.914364740 0.430359020 0.586283270 0.968753680 0.332790070 0.186181920 0.940093100 0.329963500 0.487412290 0.709902640 0.408779740 0.194836020 0.699705670 0.437260360 0.514714610 0.752439570 0.100971920 0.360115750 0.667853950 0.096060990 0.651572410 0.501895550 0.189427200 0.338209490 0.394906130 0.147419760 0.663361360 0.547834790 0.492472340 0.106007610 0.581503610 0.582496950 0.438356760 0.819792460 0.699161100 0.251716910 0.824011130 0.719100790 0.586780170 0.648245240 0.739339900 0.107799590 0.642078270 0.834194880 0.411219300 0.883202950 0.948084180 0.281861570 0.885424520 0.978708290 0.593411480 0.978741430 0.838092200 0.183154540 0.930289090 0.832071630 0.486296070 0.720409540 0.913009030 0.191921700 0.687275660 0.908838500 0.519486820 0.769855280 0.625497020 0.360065400 0.671400510 0.571279810 0.664008400 0.513820880 0.684917630 0.334504850 0.398645670 0.619263830 0.675214060 0.563491910 0.336434350 0.700821930 0.544634000 0.277300900 0.587640020 0.831656960 0.782404200 0.699411340 0.121005790 0.364861600 0.671886240 0.159750650 0.650590360 0.621751070 0.756601140 0.433864480 0.759640820 0.527355640 0.571699180 0.767112230 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 0.613995900 0.233122630 0.563241790 0.081299640 0.018452180 0.618362680 0.770169740 0.860482350 0.695459960 0.145835520 0.267309930 0.672623400 0.106665160 0.617512210 0.654365270 0.829418390 0.499629650 0.766164530 0.550940550 0.557569010 0.806567210 0.372248460 0.686398690 0.703814450 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 0.30430154 0.08938436 0.60942832 0.09417061 0.39896727 0.14995449 0.08716645 0.38342137 0.46284539 0.34520987 0.37230927 0.22890768 0.34104626 0.35160537 0.53761791 0.12259671 0.63264826 0.38225213 0.37335339 0.62571825 0.30694025 0.31856094 0.59912702 0.61510091 0.10725727 0.89748195 0.14686150 0.08202856 0.87745348 0.46384213 0.35336130 0.87321300 0.22877302 0.33953857 0.84074309 0.53874394 0.61853669 0.17465921 0.38700793 0.86320753 0.10037213 0.30847937 0.81256546 0.12209086 0.61665738 0.59040719 0.37046958 0.14881655 0.59376025 0.42614900 0.46126375 0.84064290 0.34901756 0.22976538 0.83152250 0.35378004 0.53617681 0.62591539 0.68028504 0.38542393 0.86960498 0.60608891 0.30535343 0.81471795 0.65678382 0.65303519 0.59771378 0.87099519 0.14787894 0.58378044 0.92634121 0.46350422 0.85074049 0.85176918 0.22671377 0.83470136 0.85659825 0.54515165 0.96428456 0.38879413 0.65053166 0.54496042 0.21732055 0.65362542 0.62215543 0.48573308 0.72176970 0.06521323 0.01868061 0.10363163 0.07512780 0.03219933 0.43876793 0.29509942 0.24422057 0.26869397 0.30750372 0.18892881 0.55287276 0.14804312 0.27213985 0.10788082 0.14981286 0.28003346 0.41526897 0.41179944 0.49303998 0.26817139 0.35398955 0.44299700 0.59611323 0.45881119 0.31238669 0.18437130 0.44207041 0.37839730 0.48094059 0.21634445 0.43897062 0.19468630 0.19158550 0.40592323 0.51471692 0.26096899 0.07372106 0.35657972 0.15087529 0.07558810 0.63685779 0.00764254 0.14816202 0.33641178 0.89583282 0.23161619 0.65760659 0.04441761 0.52379919 0.10999484 0.06452902 0.53055514 0.43155243 0.30195230 0.74561976 0.26851751 0.37448132 0.68798808 0.56061239 0.15943129 0.76608116 0.10693936 0.13767428 0.78175345 0.41241050 0.41538383 0.99571129 0.26858507 0.37185393 0.94301532 0.59209661 0.47022891 0.81286657 0.18587890 0.43347012 0.87370500 0.48392330 0.22715011 0.93844633 0.19245696 0.18082299 0.86794586 0.51986164 0.27071282 0.58083380 0.35870720 0.02235917 0.64577159 0.32727112 0.93446668 0.54592930 0.67708727 0.55160238 0.99127929 0.10480032 0.56917970 0.08372651 0.44178686 0.81106775 0.19838246 0.25677586 0.78119561 0.20015670 0.55579012 0.64412935 0.24029222 0.10856344 0.65244655 0.32815929 0.41049812 0.87271457 0.44835644 0.28384514 0.91436474 0.43035902 0.58628327 0.96875368 0.33279007 0.18618192 0.94009310 0.32996350 0.48741229 0.70990264 0.40877974 0.19483602 0.69970567 0.43726036 0.51471461 0.75243957 0.10097192 0.36011575 0.66785395 0.09606099 0.65157241 0.50189555 0.18942720 0.33820949 0.39490613 0.14741976 0.66336136 0.54783479 0.49247234 0.10600761 0.58150361 0.58249695 0.43835676 0.81979246 0.69916110 0.25171691 0.82401113 0.71910079 0.58678017 0.64824524 0.73933990 0.10779959 0.64207827 0.83419488 0.41121930 0.88320295 0.94808418 0.28186157 0.88542452 0.97870829 0.59341148 0.97874143 0.83809220 0.18315454 0.93028909 0.83207163 0.48629607 0.72040954 0.91300903 0.19192170 0.68727566 0.90883850 0.51948682 0.76985528 0.62549702 0.36006540 0.67140051 0.57127981 0.66400840 0.51382088 0.68491763 0.33450485 0.39864567 0.61926383 0.67521406 0.56349191 0.33643435 0.70082193 0.54463400 0.27730090 0.58764002 0.83165696 0.78240420 0.69941134 0.12100579 0.36486160 0.67188624 0.15975065 0.65059036 0.62175107 0.75660114 0.43386448 0.75964082 0.52735564 0.57169918 0.76711223 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 0.61399590 0.23312263 0.56324179 0.08129964 0.01845218 0.61836268 0.77016974 0.86048235 0.69545996 0.14583552 0.26730993 0.67262340 0.10666516 0.61751221 0.65436527 0.82941839 0.49962965 0.76616453 0.55094055 0.55756901 0.80656721 0.37224846 0.68639869 0.70381445 position of ions in cartesian coordinates (Angst): 1.18677437 1.28160999 9.04997222 3.58065319 1.22215551 7.20236557 2.96521158 0.87098981 14.27749166 0.91762856 3.88766475 3.51308581 0.84937778 3.73618052 10.84339369 3.36383544 3.62790067 5.36277588 3.32326389 3.42615524 12.59514036 1.19462157 6.16472709 8.95528058 3.63807491 6.09719886 7.19089796 3.10415974 5.83808540 14.41038729 1.04514916 8.74535132 3.44062423 0.79931254 8.55018749 10.86674499 3.44326558 8.50886690 5.35962111 3.30857248 8.19246971 12.62152063 6.02721944 1.70193523 9.06669794 8.41137040 0.97805815 7.22695597 7.91789786 1.18969241 14.44685177 5.75311659 3.60997414 3.48642651 5.78578988 4.15253222 10.80633953 8.19149342 3.40093879 5.38286980 8.10262133 3.44734592 12.56137873 6.09911985 6.62891512 9.02958850 8.47370920 5.90592429 7.15372244 7.93887241 6.39991171 15.29909946 5.82431434 8.48725585 3.46446049 5.68854342 9.02656518 10.85882854 8.28988757 8.29991146 5.31137766 8.13359716 8.34696746 12.77163841 9.39629732 3.78853442 15.24044756 5.31026872 2.11764098 15.31292718 6.06248160 4.73313857 16.90938957 0.63545858 0.18202984 2.42784867 0.73206932 0.31376058 10.27931466 2.87554318 2.37976338 6.29487635 2.99641465 1.84098278 12.95252610 1.44257954 2.65181778 2.52739733 1.45982445 2.72873564 9.72878854 4.01270552 4.80433934 6.28263351 3.44938745 4.31670453 13.96555000 4.47080305 3.04399587 4.31939182 4.30767554 3.68722438 11.26732224 2.10812955 4.27747019 4.56104834 1.86687042 3.95544585 12.05862329 2.54296535 0.71836160 8.35383557 1.47017711 0.73655463 14.92010051 0.07447136 1.44373813 7.88134753 8.72928166 2.25694227 15.40619676 0.43281941 5.10406692 2.57692391 0.62879142 5.16989906 10.11027223 2.94231984 7.26555754 6.29074230 3.64906582 6.70397601 13.13384768 1.55354951 7.46493997 2.50534111 1.34154224 7.61765578 9.66182122 4.04763296 9.70252944 6.29232507 3.62346369 9.18904304 13.87144991 4.58206097 7.92083198 4.35471139 4.22387156 8.51366111 11.33720022 2.21342336 9.14452134 4.50882007 1.76199708 8.45754220 12.17915215 2.63791235 5.65983041 8.40367750 0.21787491 6.29260502 7.66720307 9.10574236 5.31970980 15.86258389 5.37499010 9.65934261 2.45522836 5.54626913 0.81585791 10.35004118 7.90330370 1.93310217 6.01566268 7.61222001 1.95039093 13.02087308 6.27660251 2.34148429 2.54338953 6.35764797 3.19768913 9.61701860 8.50401004 4.36892863 6.64983311 8.90986262 4.19355601 13.73525684 9.43984586 3.24281293 4.36181044 9.16056800 3.21526993 11.41893916 6.91751849 3.98328060 4.56455593 6.81815595 4.26080487 12.05856917 7.33201195 0.98390270 8.43667655 6.50778260 0.93604903 15.26482992 4.89063085 1.84583925 7.92346370 3.84809170 1.43650532 15.54101767 5.33827750 4.79880807 2.48351236 5.66635726 5.67603668 10.26968190 7.98832006 6.81284949 5.89714322 8.02942813 7.00714821 13.74689805 6.31670906 7.20436457 2.52549430 6.25661613 8.12866185 9.63391417 8.60621217 9.23843564 6.60336267 8.62785986 9.53684676 13.90225426 9.53716969 8.16663859 4.29088595 9.06503459 8.10797223 11.39278871 7.01990109 8.89665215 4.49628017 6.69703396 8.85601317 12.17037098 7.50171620 6.09504312 8.43549697 6.54234142 5.56673328 15.55617631 5.00683508 6.67405656 7.83667258 3.88453098 6.03430492 15.81869893 5.49084549 3.27832397 16.41863191 5.30708798 2.70210871 13.76704234 8.10393155 7.62399689 16.38558506 1.17911914 3.55532819 15.74073583 1.55666145 6.33956066 14.56618511 7.37256362 4.22771433 17.79662205 5.13872211 5.57081975 17.97165985 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 5.98297253 2.27162151 13.19544842 0.79220971 0.17980395 14.48680299 7.50478040 8.38481537 16.29301340 1.42106797 2.60475350 15.75800578 1.03937945 6.01723658 15.33026015 8.08211821 4.86855119 17.94945744 5.36854102 5.43313086 18.89599849 3.62730811 6.68848848 16.48873971 -------------------------------------------------------------------------------------------------------- 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 426144. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12078. 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 1353 (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) : 0.4235648E+04 (-0.2386191E+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 = 46147.09480443 -Hartree energ DENC = -76254.64974021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.83599539 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01439485 eigenvalues EBANDS = -1929.70722205 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4235.64814881 eV energy without entropy = 4235.63375396 energy(sigma->0) = 4235.64335053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3357 total energy-change (2. order) :-0.4662255E+04 (-0.4561794E+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 = 46147.09480443 -Hartree energ DENC = -76254.64974021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.83599539 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01502305 eigenvalues EBANDS = -6591.96276076 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.60676170 eV energy without entropy = -426.62178475 energy(sigma->0) = -426.61176939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5161998E+03 (-0.5139976E+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 = 46147.09480443 -Hartree energ DENC = -76254.64974021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.83599539 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.16803822 eigenvalues EBANDS = -7108.31553098 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.80651674 eV energy without entropy = -942.97455496 energy(sigma->0) = -942.86252948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1237380E+02 (-0.1232818E+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 = 46147.09480443 -Hartree energ DENC = -76254.64974021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.83599539 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.17296020 eigenvalues EBANDS = -7120.69425474 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.18031853 eV energy without entropy = -955.35327873 energy(sigma->0) = -955.23797193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4074941E+00 (-0.4069551E+00) number of electron 560.0000453 magnetization augmentation part 51.8806559 magnetization Broyden mixing: rms(total) = 0.81200E+01 rms(broyden)= 0.81144E+01 rms(prec ) = 0.84327E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46147.09480443 -Hartree energ DENC = -76254.64974021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.83599539 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.17261525 eigenvalues EBANDS = -7121.10140386 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.58781260 eV energy without entropy = -955.76042785 energy(sigma->0) = -955.64535102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1079748E+03 (-0.4714160E+02) number of electron 560.0000378 magnetization augmentation part 42.2400432 magnetization Broyden mixing: rms(total) = 0.37600E+01 rms(broyden)= 0.37577E+01 rms(prec ) = 0.37936E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1331 1.1331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46147.09480443 -Hartree energ DENC = -77579.27039176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.67987671 PAW double counting = 45875.30803934 -45478.66520719 entropy T*S EENTRO = 0.06625139 eigenvalues EBANDS = -5748.54352742 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.61298351 eV energy without entropy = -847.67923490 energy(sigma->0) = -847.63506730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3498 total energy-change (2. order) : 0.5887886E+00 (-0.1470335E+01) number of electron 560.0000376 magnetization augmentation part 41.5604989 magnetization Broyden mixing: rms(total) = 0.14780E+01 rms(broyden)= 0.14777E+01 rms(prec ) = 0.15085E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2845 1.2845 1.2845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46147.09480443 -Hartree energ DENC = -77797.94220314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.80034250 PAW double counting = 65444.16979745 -65047.20133368 entropy T*S EENTRO = 0.11056335 eigenvalues EBANDS = -5540.77333686 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.02419496 eV energy without entropy = -847.13475830 energy(sigma->0) = -847.06104941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) : 0.3192956E+00 (-0.2032173E+00) number of electron 560.0000382 magnetization augmentation part 41.7732190 magnetization Broyden mixing: rms(total) = 0.61708E+00 rms(broyden)= 0.61695E+00 rms(prec ) = 0.63791E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4611 1.0621 1.0621 2.2592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46147.09480443 -Hartree energ DENC = -77913.00013461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.85463354 PAW double counting = 75777.57836745 -75380.64203491 entropy T*S EENTRO = 0.04360517 eigenvalues EBANDS = -5429.35131139 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.70489934 eV energy without entropy = -846.74850450 energy(sigma->0) = -846.71943439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3579 total energy-change (2. order) : 0.6919341E-01 (-0.9565481E-01) number of electron 560.0000381 magnetization augmentation part 41.7102817 magnetization Broyden mixing: rms(total) = 0.17125E+00 rms(broyden)= 0.17100E+00 rms(prec ) = 0.18609E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3595 2.4644 1.1159 1.1159 0.7416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46147.09480443 -Hartree energ DENC = -78032.59005372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.69371697 PAW double counting = 82404.36609766 -82007.95259791 entropy T*S EENTRO = 0.03112549 eigenvalues EBANDS = -5313.99596984 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.63570593 eV energy without entropy = -846.66683142 energy(sigma->0) = -846.64608109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3327 total energy-change (2. order) : 0.3835517E-01 (-0.1988651E-01) number of electron 560.0000380 magnetization augmentation part 41.6747403 magnetization Broyden mixing: rms(total) = 0.11816E+00 rms(broyden)= 0.11804E+00 rms(prec ) = 0.12985E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2895 2.5178 1.2126 1.0947 0.8112 0.8112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46147.09480443 -Hartree energ DENC = -78066.60907970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.90736873 PAW double counting = 83151.91110186 -82755.54735065 entropy T*S EENTRO = 0.04186533 eigenvalues EBANDS = -5281.11323176 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59735076 eV energy without entropy = -846.63921609 energy(sigma->0) = -846.61130587 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) : 0.1277360E-01 (-0.7741470E-02) number of electron 560.0000380 magnetization augmentation part 41.6714577 magnetization Broyden mixing: rms(total) = 0.96014E-01 rms(broyden)= 0.95650E-01 rms(prec ) = 0.10875E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2168 2.5396 1.4189 1.0445 0.9312 0.9312 0.4353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46147.09480443 -Hartree energ DENC = -78082.45980887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.17912244 PAW double counting = 83016.40524011 -82619.98821161 entropy T*S EENTRO = 0.05655744 eigenvalues EBANDS = -5265.58945210 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58457717 eV energy without entropy = -846.64113461 energy(sigma->0) = -846.60342965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3660 total energy-change (2. order) : 0.2062938E-01 (-0.2354317E-02) number of electron 560.0000380 magnetization augmentation part 41.6698869 magnetization Broyden mixing: rms(total) = 0.57750E-01 rms(broyden)= 0.57432E-01 rms(prec ) = 0.71084E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2250 2.4938 2.0004 0.9224 0.9224 0.9307 0.9307 0.3745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46147.09480443 -Hartree energ DENC = -78092.13517833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.33497249 PAW double counting = 82804.31591867 -82407.85049955 entropy T*S EENTRO = 0.08232471 eigenvalues EBANDS = -5256.12346119 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.56394778 eV energy without entropy = -846.64627249 energy(sigma->0) = -846.59138935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3669 total energy-change (2. order) : 0.1351284E-01 (-0.3969258E-02) number of electron 560.0000381 magnetization augmentation part 41.6693042 magnetization Broyden mixing: rms(total) = 0.11843E+00 rms(broyden)= 0.11791E+00 rms(prec ) = 0.13983E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1410 2.3608 2.3608 1.0321 1.0321 0.8672 0.8672 0.3609 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46147.09480443 -Hartree energ DENC = -78101.57952773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.43822438 PAW double counting = 82530.43399438 -82133.91378327 entropy T*S EENTRO = 0.11536289 eigenvalues EBANDS = -5246.85668102 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55043494 eV energy without entropy = -846.66579783 energy(sigma->0) = -846.58888924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3606 total energy-change (2. order) : 0.1816738E-01 (-0.2907601E-02) number of electron 560.0000380 magnetization augmentation part 41.6654128 magnetization Broyden mixing: rms(total) = 0.44267E-01 rms(broyden)= 0.43373E-01 rms(prec ) = 0.53876E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0554 2.4734 2.1325 0.9990 0.9990 0.9135 0.9135 0.5175 0.2750 0.2750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46147.09480443 -Hartree energ DENC = -78106.60398388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.47836067 PAW double counting = 82453.90883550 -82057.37459878 entropy T*S EENTRO = 0.13193958 eigenvalues EBANDS = -5241.88479608 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.53226756 eV energy without entropy = -846.66420715 energy(sigma->0) = -846.57624742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) : 0.1635974E-02 (-0.1885895E-02) number of electron 560.0000380 magnetization augmentation part 41.6681946 magnetization Broyden mixing: rms(total) = 0.29616E-01 rms(broyden)= 0.29506E-01 rms(prec ) = 0.39203E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0402 2.5355 1.8680 1.1774 1.1774 1.0227 0.7905 0.6127 0.6127 0.3361 0.2688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46147.09480443 -Hartree energ DENC = -78109.84188122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.49320735 PAW double counting = 82464.93975372 -82068.39751796 entropy T*S EENTRO = 0.13582144 eigenvalues EBANDS = -5238.67199034 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.53063159 eV energy without entropy = -846.66645303 energy(sigma->0) = -846.57590540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) : 0.1858820E-02 (-0.5970696E-03) number of electron 560.0000379 magnetization augmentation part 41.6699501 magnetization Broyden mixing: rms(total) = 0.34131E-01 rms(broyden)= 0.34015E-01 rms(prec ) = 0.42796E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0396 2.5568 1.5200 1.5200 1.3494 1.1071 0.8191 0.7796 0.7796 0.4328 0.2857 0.2857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46147.09480443 -Hartree energ DENC = -78117.21631876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54372690 PAW double counting = 82458.60401056 -82062.04912755 entropy T*S EENTRO = 0.13971058 eigenvalues EBANDS = -5231.36274991 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52877277 eV energy without entropy = -846.66848335 energy(sigma->0) = -846.57534296 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3786 total energy-change (2. order) :-0.1329064E-02 (-0.1789800E-02) number of electron 560.0000380 magnetization augmentation part 41.6672090 magnetization Broyden mixing: rms(total) = 0.33413E-01 rms(broyden)= 0.33090E-01 rms(prec ) = 0.47975E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0328 2.5576 2.2124 1.3292 1.3292 0.9851 0.9851 0.7009 0.7009 0.6802 0.3794 0.2668 0.2668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46147.09480443 -Hartree energ DENC = -78122.02273240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57593744 PAW double counting = 82461.75934815 -82065.20426206 entropy T*S EENTRO = 0.13973223 eigenvalues EBANDS = -5226.59010062 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.53010183 eV energy without entropy = -846.66983406 energy(sigma->0) = -846.57667924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3309 total energy-change (2. order) : 0.5460892E-03 (-0.2232231E-02) number of electron 560.0000379 magnetization augmentation part 41.6676556 magnetization Broyden mixing: rms(total) = 0.31711E-01 rms(broyden)= 0.31236E-01 rms(prec ) = 0.41438E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0407 2.5930 2.5930 1.4072 1.4072 1.0568 1.0568 0.7540 0.7540 0.5490 0.5490 0.3378 0.2356 0.2356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46147.09480443 -Hartree energ DENC = -78132.20006358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.63638522 PAW double counting = 82379.83860818 -81983.25949073 entropy T*S EENTRO = 0.14359962 eigenvalues EBANDS = -5216.50056989 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52955574 eV energy without entropy = -846.67315537 energy(sigma->0) = -846.57742229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.3453220E-03 (-0.5556424E-03) number of electron 560.0000380 magnetization augmentation part 41.6659432 magnetization Broyden mixing: rms(total) = 0.26927E-01 rms(broyden)= 0.26894E-01 rms(prec ) = 0.32860E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0380 2.5304 2.5304 1.7051 1.7051 1.0459 1.0459 0.7671 0.7671 0.6055 0.6055 0.3656 0.3656 0.2467 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46147.09480443 -Hartree energ DENC = -78137.83204374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.65987193 PAW double counting = 82334.06043480 -81937.47066580 entropy T*S EENTRO = 0.14387423 eigenvalues EBANDS = -5210.90334792 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52990107 eV energy without entropy = -846.67377530 energy(sigma->0) = -846.57785914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3453 total energy-change (2. order) :-0.9526364E-03 (-0.3560210E-03) number of electron 560.0000380 magnetization augmentation part 41.6668706 magnetization Broyden mixing: rms(total) = 0.14373E-01 rms(broyden)= 0.14144E-01 rms(prec ) = 0.19237E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0823 2.8106 2.5439 1.9458 1.9458 1.0744 1.0744 0.8081 0.8081 0.7032 0.7032 0.5119 0.4453 0.3669 0.2465 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46147.09480443 -Hartree energ DENC = -78142.35902908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.65939839 PAW double counting = 82351.28004847 -81954.68765147 entropy T*S EENTRO = 0.14456212 eigenvalues EBANDS = -5206.38015755 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.53085370 eV energy without entropy = -846.67541582 energy(sigma->0) = -846.57904107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.3763545E-02 (-0.2897624E-03) number of electron 560.0000380 magnetization augmentation part 41.6672697 magnetization Broyden mixing: rms(total) = 0.94204E-02 rms(broyden)= 0.93440E-02 rms(prec ) = 0.11517E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0951 3.4460 2.5817 1.6397 1.6397 1.2874 1.1989 0.8919 0.8392 0.8392 0.7095 0.7095 0.4568 0.4141 0.3752 0.2463 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46147.09480443 -Hartree energ DENC = -78151.70799730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.68352904 PAW double counting = 82355.22594935 -81958.62596979 entropy T*S EENTRO = 0.14743741 eigenvalues EBANDS = -5197.06954139 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.53461725 eV energy without entropy = -846.68205466 energy(sigma->0) = -846.58376305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3390 total energy-change (2. order) :-0.2132501E-02 (-0.2236181E-03) number of electron 560.0000379 magnetization augmentation part 41.6675759 magnetization Broyden mixing: rms(total) = 0.15131E-01 rms(broyden)= 0.15010E-01 rms(prec ) = 0.20746E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1358 3.9126 2.5895 1.8192 1.8192 1.6958 0.9806 0.9806 0.8488 0.8488 0.7620 0.7620 0.5119 0.5119 0.4109 0.3616 0.2463 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46147.09480443 -Hartree energ DENC = -78154.88851907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.69468185 PAW double counting = 82349.34056693 -81952.73828020 entropy T*S EENTRO = 0.14797263 eigenvalues EBANDS = -5193.90514730 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.53674975 eV energy without entropy = -846.68472237 energy(sigma->0) = -846.58607396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1546428E-02 (-0.8988962E-04) number of electron 560.0000379 magnetization augmentation part 41.6672173 magnetization Broyden mixing: rms(total) = 0.15340E-01 rms(broyden)= 0.15334E-01 rms(prec ) = 0.19974E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1371 3.9984 2.5814 2.1077 1.7442 1.7442 1.0098 1.0098 0.9643 0.7410 0.7410 0.7090 0.7090 0.5696 0.5696 0.4083 0.3681 0.2463 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46147.09480443 -Hartree energ DENC = -78157.53245652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70011089 PAW double counting = 82361.34933996 -81964.74849791 entropy T*S EENTRO = 0.14759536 eigenvalues EBANDS = -5191.26636338 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.53829618 eV energy without entropy = -846.68589153 energy(sigma->0) = -846.58749463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 3381 total energy-change (2. order) :-0.5704412E-03 (-0.4399040E-04) number of electron 560.0000380 magnetization augmentation part 41.6670330 magnetization Broyden mixing: rms(total) = 0.55996E-02 rms(broyden)= 0.55025E-02 rms(prec ) = 0.69236E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1916 4.7209 2.6271 2.2039 1.8242 1.8242 1.0476 1.0476 0.9690 0.8690 0.8690 0.7681 0.7681 0.6508 0.6508 0.5305 0.4098 0.3674 0.2463 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46147.09480443 -Hartree energ DENC = -78159.20867133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70422200 PAW double counting = 82376.68017159 -81980.08208424 entropy T*S EENTRO = 0.14773208 eigenvalues EBANDS = -5189.59221213 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.53886662 eV energy without entropy = -846.68659869 energy(sigma->0) = -846.58811064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.1171065E-02 (-0.3380103E-04) number of electron 560.0000380 magnetization augmentation part 41.6663628 magnetization Broyden mixing: rms(total) = 0.22654E-02 rms(broyden)= 0.21663E-02 rms(prec ) = 0.26136E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2221 5.4805 2.6153 2.1145 1.7586 1.7586 1.2375 1.1755 1.1755 0.7588 0.7588 0.7815 0.7815 0.7835 0.7835 0.6047 0.6047 0.4092 0.3673 0.2463 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46147.09480443 -Hartree energ DENC = -78161.27396354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.71030680 PAW double counting = 82386.53955098 -81989.94442533 entropy T*S EENTRO = 0.14759284 eigenvalues EBANDS = -5187.53107486 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.54003768 eV energy without entropy = -846.68763052 energy(sigma->0) = -846.58923530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.5260808E-03 (-0.7145291E-05) number of electron 560.0000380 magnetization augmentation part 41.6666417 magnetization Broyden mixing: rms(total) = 0.25269E-02 rms(broyden)= 0.25156E-02 rms(prec ) = 0.30388E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2814 6.2761 2.7323 2.4202 1.8950 1.8950 1.3510 1.0386 1.0386 1.0243 0.9302 0.9302 0.7638 0.7638 0.7008 0.7008 0.5999 0.5790 0.4091 0.3674 0.2463 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46147.09480443 -Hartree energ DENC = -78162.10280238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70854808 PAW double counting = 82389.10695658 -81992.51193292 entropy T*S EENTRO = 0.14743909 eigenvalues EBANDS = -5186.70074764 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.54056376 eV energy without entropy = -846.68800286 energy(sigma->0) = -846.58971013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.2753185E-03 (-0.1980904E-05) number of electron 560.0000380 magnetization augmentation part 41.6665748 magnetization Broyden mixing: rms(total) = 0.22815E-02 rms(broyden)= 0.22799E-02 rms(prec ) = 0.27878E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3317 7.0115 2.8144 2.4785 2.0321 2.0321 1.3656 1.1657 1.1657 1.0214 1.0214 0.7548 0.7548 0.8966 0.7535 0.7535 0.7756 0.6629 0.5682 0.4093 0.3674 0.2463 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46147.09480443 -Hartree energ DENC = -78162.73463395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70954562 PAW double counting = 82390.89446063 -81994.30023917 entropy T*S EENTRO = 0.14761784 eigenvalues EBANDS = -5186.06956547 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.54083908 eV energy without entropy = -846.68845692 energy(sigma->0) = -846.59004503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.1310487E-03 (-0.2023310E-05) number of electron 560.0000380 magnetization augmentation part 41.6666100 magnetization Broyden mixing: rms(total) = 0.53734E-03 rms(broyden)= 0.51427E-03 rms(prec ) = 0.62905E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3550 7.2853 2.7965 2.4646 2.1422 2.1422 1.4822 1.4822 1.0701 1.0701 1.0301 1.0301 0.7552 0.7552 0.8516 0.8516 0.7521 0.7521 0.5910 0.5910 0.4092 0.3674 0.2463 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46147.09480443 -Hartree energ DENC = -78162.90230757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70923467 PAW double counting = 82390.67024131 -81994.07608175 entropy T*S EENTRO = 0.14765049 eigenvalues EBANDS = -5185.90168271 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.54097013 eV energy without entropy = -846.68862063 energy(sigma->0) = -846.59018696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.7730713E-04 (-0.1250800E-05) number of electron 560.0000380 magnetization augmentation part 41.6665150 magnetization Broyden mixing: rms(total) = 0.10768E-02 rms(broyden)= 0.10680E-02 rms(prec ) = 0.13351E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3727 7.5681 3.3334 2.5656 2.0236 2.0236 1.4600 1.4600 1.2193 1.2193 1.1225 1.1225 0.7531 0.7531 0.7988 0.7988 0.7626 0.7626 0.7162 0.6410 0.5718 0.4092 0.3674 0.2463 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46147.09480443 -Hartree energ DENC = -78162.97161003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70962332 PAW double counting = 82389.95559499 -81993.36146778 entropy T*S EENTRO = 0.14763009 eigenvalues EBANDS = -5185.83279345 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.54104744 eV energy without entropy = -846.68867753 energy(sigma->0) = -846.59025747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2213616E-04 (-0.4422768E-06) number of electron 560.0000380 magnetization augmentation part 41.6665255 magnetization Broyden mixing: rms(total) = 0.32343E-03 rms(broyden)= 0.31796E-03 rms(prec ) = 0.35538E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3835 7.6297 3.4493 2.5840 2.1433 2.1433 1.5322 1.5322 1.2838 1.2838 1.1030 1.1030 0.7531 0.7531 0.8715 0.8715 0.7435 0.7435 0.7962 0.7962 0.6286 0.5732 0.4092 0.3674 0.2463 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46147.09480443 -Hartree energ DENC = -78162.99325079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70925616 PAW double counting = 82390.36574419 -81993.77161636 entropy T*S EENTRO = 0.14757441 eigenvalues EBANDS = -5185.81075260 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.54106957 eV energy without entropy = -846.68864399 energy(sigma->0) = -846.59026105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.9799456E-05 (-0.2553157E-06) number of electron 560.0000380 magnetization augmentation part 41.6665255 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46147.09480443 -Hartree energ DENC = -78162.99429218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70924384 PAW double counting = 82390.20670217 -81993.61251164 entropy T*S EENTRO = 0.14755218 eigenvalues EBANDS = -5185.80974917 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.54107937 eV energy without entropy = -846.68863156 energy(sigma->0) = -846.59026343 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 (the 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-------------------------------------------------------------------------------------- Alpha Z 483.59719 483.59719 483.59719 Ewald 57538.06491 57709.14536-69100.30444 15.81262 297.60935 -221.02154 Hartree 67682.88976 67435.82744-56955.83248 30.71743 288.10795 -105.13612 E(xc) -2611.11369 -2608.98359 -2610.80937 0.90053 -0.08334 -0.48525 Local ************************118163.80998 -21.66305 -587.75097 285.84365 n-local -803.04649 -794.69884 -778.44938 -9.27136 -1.01876 -2.45816 augment 337.34686 330.61015 328.87925 -0.46634 0.29094 2.73424 Kinetic 10564.68398 10456.86510 10426.77156 -9.37892 3.15707 41.14270 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.9627396 -26.1561756 -42.3376995 6.6509163 0.3122540 0.6195354 in kB -11.4970297 -18.8387667 -30.4933740 4.7902668 0.2248983 0.4462152 external PRESSURE = -20.2763901 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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----------------------------------------------------------------------------------- 1.18677 1.28161 9.04997 -0.030715 0.034898 0.025160 3.58065 1.22216 7.20237 -0.059494 -0.052881 0.029825 2.96521 0.87099 14.27749 0.052996 0.032794 -0.000998 0.91763 3.88766 3.51309 -0.026965 -0.005744 0.096959 0.84938 3.73618 10.84339 -0.122859 0.285051 -0.549662 3.36384 3.62790 5.36278 0.018713 0.006122 0.075111 3.32326 3.42616 12.59514 -0.006524 0.004565 0.035634 1.19462 6.16473 8.95528 -0.033297 -0.128921 0.104232 3.63807 6.09720 7.19090 0.022771 0.018001 0.108260 3.10416 5.83809 14.41039 -0.176292 -0.075354 -0.259154 1.04515 8.74535 3.44062 0.019218 -0.004101 0.104168 0.79931 8.55019 10.86674 0.278044 -0.075168 -0.026488 3.44327 8.50887 5.35962 -0.005798 -0.041346 0.106471 3.30857 8.19247 12.62152 -0.014491 0.063205 -0.021160 6.02722 1.70194 9.06670 0.053324 -0.091610 -0.219668 8.41137 0.97806 7.22696 0.068907 0.003932 0.010949 7.91790 1.18969 14.44685 -0.065204 -0.005989 0.019318 5.75312 3.60997 3.48643 0.011408 0.017706 0.097637 5.78579 4.15253 10.80634 -0.197017 0.868411 -0.325848 8.19149 3.40094 5.38287 0.024698 0.005166 0.093337 8.10262 3.44735 12.56138 0.032367 0.011240 0.016463 6.09912 6.62892 9.02959 -0.060826 -0.052774 0.120466 8.47371 5.90592 7.15372 -0.006587 0.033823 0.084575 7.93887 6.39991 15.29910 -0.051410 0.086847 0.031263 5.82431 8.48726 3.46446 -0.003307 0.017149 0.097605 5.68854 9.02657 10.85883 0.374707 -0.652393 0.549986 8.28989 8.29991 5.31138 0.007234 -0.007162 0.134625 8.13360 8.34697 12.77164 -0.026541 -0.036528 0.055487 9.39630 3.78853 15.24045 0.042928 0.020968 -0.005714 5.31027 2.11764 15.31293 -0.073510 0.001846 -0.077422 6.06248 4.73314 16.90939 0.702177 -0.445579 -0.178145 0.63546 0.18203 2.42785 -0.012589 -0.007051 -0.034790 0.73207 0.31376 10.27931 -0.124114 0.006651 -0.080427 2.87554 2.37976 6.29488 -0.006178 0.044126 -0.024263 2.99641 1.84098 12.95253 0.004932 0.067779 0.052221 1.44258 2.65182 2.52740 0.007898 0.004276 -0.046054 1.45982 2.72874 9.72879 -0.028912 -0.072892 -0.031618 4.01271 4.80434 6.28263 0.007385 -0.110200 -0.060648 3.44939 4.31670 13.96555 0.005780 -0.095020 -0.072411 4.47080 3.04400 4.31939 0.060178 -0.023169 -0.055363 4.30768 3.68722 11.26732 -0.531946 -0.644001 1.445190 2.10813 4.27747 4.56105 -0.072292 0.018802 -0.059458 1.86687 3.95545 12.05862 -0.003969 -0.002288 0.011155 2.54297 0.71836 8.35384 0.041836 -0.000764 -0.027962 1.47018 0.73655 14.92010 -0.003905 -0.005278 -0.012924 0.07447 1.44374 7.88135 -0.021187 0.026345 -0.041449 8.72928 2.25694 15.40620 -0.016355 0.011022 0.023053 0.43282 5.10407 2.57692 0.004341 -0.000701 -0.022752 0.62879 5.16990 10.11027 -0.209192 0.089543 -0.296142 2.94232 7.26556 6.29074 -0.023138 0.083891 -0.069337 3.64907 6.70398 13.13385 0.022434 0.085605 -0.077595 1.55355 7.46494 2.50534 0.001651 -0.014853 -0.038011 1.34154 7.61766 9.66182 -0.034366 0.076374 0.045588 4.04763 9.70253 6.29233 0.017399 -0.064706 -0.046777 3.62346 9.18904 13.87145 -0.012493 0.022404 -0.013963 4.58206 7.92083 4.35471 0.066218 0.006553 -0.047346 4.22387 8.51366 11.33720 0.401340 0.238370 -0.467148 2.21342 9.14452 4.50882 -0.071793 0.020002 -0.060223 1.76200 8.45754 12.17915 -0.024135 -0.012044 -0.015119 2.63791 5.65983 8.40368 0.021948 0.019027 -0.053220 0.21787 6.29261 7.66720 0.003507 0.041583 -0.051458 9.10574 5.31971 15.86258 -0.166284 -0.005445 -0.007981 5.37499 9.65934 2.45523 0.032731 -0.019529 -0.032147 5.54627 0.81586 10.35004 0.082992 -0.050358 0.240805 7.90330 1.93310 6.01566 -0.023578 0.066239 -0.033247 7.61222 1.95039 13.02087 -0.013880 0.013331 0.011009 6.27660 2.34148 2.54339 -0.002608 -0.010186 -0.039383 6.35765 3.19769 9.61702 0.056063 -0.045883 0.192722 8.50401 4.36893 6.64983 -0.003427 -0.109358 -0.088776 8.90986 4.19356 13.73526 -0.026259 -0.002688 0.020544 9.43985 3.24281 4.36181 0.098175 -0.017934 -0.078849 9.16057 3.21527 11.41894 1.169718 -0.275847 -1.791487 6.91752 3.98328 4.56456 -0.074274 0.020784 -0.057223 6.81816 4.26080 12.05857 -0.011031 0.010896 0.018517 7.33201 0.98390 8.43668 -0.100107 0.031411 0.062218 6.50778 0.93605 15.26483 -0.047221 0.189138 0.061386 4.89063 1.84584 7.92346 0.037400 0.016484 0.048900 3.84809 1.43651 15.54102 0.063570 0.044621 0.011417 5.33828 4.79881 2.48351 0.016833 0.010633 -0.052452 5.66636 5.67604 10.26968 -0.177835 0.021737 -0.310208 7.98832 6.81285 5.89714 -0.019208 0.073771 -0.067791 8.02943 7.00715 13.74690 -0.062804 -0.033978 0.087116 6.31671 7.20436 2.52549 0.008519 -0.001663 -0.034456 6.25662 8.12866 9.63391 -0.011101 0.109819 -0.060965 8.60621 9.23844 6.60336 0.005176 -0.079243 -0.065993 8.62786 9.53685 13.90225 -0.018471 0.006175 0.008275 9.53717 8.16664 4.29089 0.096663 -0.004102 -0.076769 9.06503 8.10797 11.39279 -0.809676 0.203341 1.806187 7.01990 8.89665 4.49628 -0.083889 0.052643 -0.080430 6.69703 8.85601 12.17037 -0.005319 0.008661 0.013250 7.50172 6.09504 8.43550 0.002877 -0.018194 -0.028992 6.54234 5.56673 15.55618 0.080939 0.156510 0.123486 5.00684 6.67406 7.83667 -0.033118 0.013459 -0.082906 3.88453 6.03430 15.81870 0.133452 0.058593 0.175593 5.49085 3.27832 16.41863 -0.211860 -0.053238 -0.065300 5.30709 2.70211 13.76704 -0.007660 0.006435 0.064186 8.10393 7.62400 16.38559 -0.009833 -0.030570 -0.033222 1.17912 3.55533 15.74074 -0.022476 0.009494 -0.015469 1.55666 6.33956 14.56619 -0.067330 0.036241 -0.029899 7.37256 4.22771 17.79662 0.069519 -0.069086 0.021261 5.13872 5.57082 17.97166 -0.451504 0.262666 -0.364660 0.94317 1.12583 2.52410 -0.000885 -0.006484 0.006838 1.88421 2.93589 1.71068 0.006598 -0.012099 0.022184 0.87289 5.99837 2.57787 -0.000900 -0.009589 0.012429 1.98471 7.71363 1.67129 0.000918 -0.009193 0.036850 5.71013 0.85173 2.54231 0.001115 -0.015828 -0.010920 6.65283 2.60701 1.68821 0.002096 -0.006446 0.027646 5.71277 5.72099 2.54868 0.005454 -0.008071 0.009875 6.70632 7.45709 1.67235 0.008086 -0.011564 0.033363 5.98297 2.27162 13.19545 -0.031965 0.001652 0.049541 0.79221 0.17980 14.48680 -0.000191 0.002862 -0.000217 7.50478 8.38482 16.29301 0.024734 -0.019022 0.006229 1.42107 2.60475 15.75801 0.000952 0.009063 -0.003948 1.03938 6.01724 15.33026 -0.058125 0.018438 0.029040 8.08212 4.86855 17.94946 0.099728 0.112871 0.023729 5.36854 5.43313 18.89600 0.214420 -0.142989 0.350500 3.62731 6.68849 16.48874 0.015160 -0.144940 -0.165426 ----------------------------------------------------------------------------------- total drift: -0.020978 -0.024359 0.010198 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.5410793736 eV energy without entropy= -846.6886315578 energy(sigma->0) = -846.59026343 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.983 0.500 2.114 4 0.627 0.982 0.504 2.113 5 0.623 0.994 0.528 2.144 6 0.619 0.975 0.509 2.103 7 0.606 0.923 0.467 1.996 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.631 0.994 0.509 2.134 11 0.627 0.983 0.505 2.115 12 0.620 0.983 0.517 2.120 13 0.619 0.974 0.508 2.102 14 0.628 0.999 0.527 2.153 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.950 0.474 2.045 18 0.629 0.982 0.501 2.112 19 0.623 0.989 0.520 2.132 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 1.994 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 0.890 0.431 1.920 29 0.622 0.947 0.465 2.034 30 0.623 0.965 0.486 2.074 31 0.619 0.947 0.470 2.036 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 1.237 2.972 0.006 4.214 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.232 2.996 0.005 4.234 39 1.237 2.993 0.006 4.236 40 1.235 2.990 0.006 4.230 41 1.235 2.975 0.005 4.215 42 1.234 2.991 0.005 4.230 43 1.237 3.002 0.006 4.245 44 1.235 2.992 0.006 4.232 45 1.239 2.970 0.010 4.219 46 1.230 3.006 0.005 4.241 47 1.236 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 2.990 0.007 4.236 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 2.947 0.006 4.196 63 1.239 2.972 0.009 4.220 64 1.235 2.992 0.006 4.233 65 1.233 2.998 0.006 4.237 66 1.243 2.988 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 2.997 0.007 4.246 71 1.230 3.005 0.005 4.240 72 1.233 3.022 0.006 4.260 73 1.233 2.995 0.005 4.233 74 1.238 3.000 0.006 4.244 75 1.231 3.006 0.005 4.242 76 1.242 2.947 0.007 4.195 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 4.195 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 1.234 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 2.981 0.004 4.214 91 1.231 3.009 0.005 4.245 92 1.240 2.962 0.006 4.208 93 1.230 3.008 0.005 4.243 94 1.239 2.978 0.010 4.227 95 1.228 2.999 0.004 4.232 96 1.247 2.975 0.011 4.232 97 1.244 2.952 0.011 4.207 98 1.247 2.954 0.011 4.212 99 1.245 2.961 0.010 4.216 100 1.245 2.955 0.011 4.210 101 1.244 2.962 0.011 4.217 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 0.147 0.006 0.000 0.153 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.149 0.006 0.000 0.156 115 0.155 0.006 0.000 0.161 116 0.156 0.006 0.000 0.163 117 0.151 0.006 0.000 0.157 -------------------------------------------------- tot 108.14 239.26 16.09 363.49 total amount of memory used by VASP MPI-rank0 426144. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12078. 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): 1088.238 User time (sec): 876.769 System time (sec): 211.469 Elapsed time (sec): 1088.806 Maximum memory used (kb): 950820. Average memory used (kb): N/A Minor page faults: 337935 Major page faults: 0 Voluntary context switches: 25950