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 12:52:29 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 0.125 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.371 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.302 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.64 4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.091 0.381 0.463- 43 1.59 37 1.62 49 1.63 72 1.63 6 0.349 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.343 0.347 0.536- 39 1.63 43 1.64 35 1.66 41 1.66 8 0.126 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.377 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.332 0.590 0.617- 39 1.61 94 1.63 99 1.64 51 1.64 11 0.111 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.086 0.875 0.464- 53 1.62 33 1.62 88 1.63 59 1.63 13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.344 0.839 0.539- 51 1.62 57 1.62 55 1.63 59 1.64 15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.812 0.124 0.617- 66 1.64 47 1.65 76 1.65 86 1.66 18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.597 0.424 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.836 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.873 0.604 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.815 0.657 0.652- 92 1.62 97 1.65 82 1.67 62 1.69 25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.839 0.857 0.545- 90 1.64 82 1.65 88 1.68 86 1.72 29 0.964 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.67 30 0.539 0.222 0.650- 95 1.61 78 1.62 96 1.66 76 1.68 31 0.566 0.515 0.707- 95 1.65 92 1.68 100 1.71 94 1.77 101 2.02 32 0.069 0.017 0.103- 102 1.00 11 1.61 33 0.079 0.030 0.438- 12 1.62 1 1.63 34 0.299 0.242 0.268- 2 1.63 6 1.63 35 0.301 0.186 0.552- 3 1.64 7 1.66 36 0.152 0.270 0.108- 103 0.97 4 1.67 37 0.153 0.278 0.415- 1 1.62 5 1.62 38 0.415 0.491 0.268- 9 1.62 6 1.63 39 0.357 0.436 0.595- 10 1.61 7 1.63 40 0.462 0.310 0.184- 6 1.63 18 1.63 41 0.446 0.376 0.481- 19 1.62 7 1.66 42 0.220 0.437 0.194- 6 1.63 4 1.63 43 0.196 0.407 0.514- 5 1.59 7 1.64 44 0.265 0.072 0.356- 1 1.63 2 1.63 45 0.150 0.072 0.637- 111 0.98 3 1.63 46 0.011 0.146 0.336- 16 1.62 1 1.62 47 0.896 0.231 0.659- 17 1.65 29 1.67 48 0.048 0.522 0.110- 104 1.00 4 1.61 49 0.068 0.528 0.431- 5 1.63 8 1.63 50 0.306 0.744 0.268- 9 1.63 13 1.63 51 0.382 0.689 0.564- 14 1.62 10 1.64 52 0.163 0.764 0.107- 105 0.97 11 1.67 53 0.141 0.780 0.412- 12 1.62 8 1.62 54 0.419 0.994 0.268- 2 1.63 13 1.63 55 0.375 0.944 0.591- 3 1.62 14 1.63 56 0.474 0.811 0.186- 13 1.63 25 1.63 57 0.437 0.872 0.484- 14 1.62 26 1.62 58 0.231 0.936 0.192- 13 1.62 11 1.63 59 0.185 0.862 0.520- 12 1.63 14 1.64 60 0.274 0.579 0.358- 8 1.63 9 1.63 61 0.026 0.644 0.327- 23 1.62 8 1.62 62 0.922 0.538 0.680- 29 1.67 24 1.69 63 0.555 0.989 0.105- 106 1.00 25 1.61 64 0.573 0.082 0.442- 26 1.62 15 1.63 65 0.815 0.196 0.256- 16 1.62 20 1.62 66 0.783 0.201 0.556- 17 1.64 21 1.64 67 0.648 0.238 0.108- 107 0.97 18 1.67 68 0.656 0.326 0.410- 15 1.63 19 1.63 69 0.876 0.446 0.284- 23 1.62 20 1.62 70 0.921 0.429 0.586- 21 1.61 29 1.63 71 0.972 0.331 0.186- 20 1.62 4 1.62 72 0.944 0.328 0.487- 21 1.57 5 1.63 73 0.714 0.407 0.195- 20 1.62 18 1.63 74 0.704 0.437 0.514- 21 1.60 19 1.63 75 0.756 0.099 0.360- 15 1.62 16 1.62 76 0.666 0.106 0.652- 17 1.65 30 1.68 77 0.506 0.187 0.338- 15 1.62 2 1.62 78 0.392 0.148 0.662- 30 1.62 3 1.64 79 0.552 0.490 0.106- 108 1.00 18 1.61 80 0.585 0.580 0.438- 19 1.62 22 1.62 81 0.823 0.697 0.251- 23 1.62 27 1.63 82 0.835 0.719 0.586- 28 1.65 24 1.67 83 0.652 0.737 0.108- 109 0.97 25 1.66 84 0.646 0.832 0.411- 26 1.62 22 1.62 85 0.887 0.946 0.282- 16 1.62 27 1.63 86 0.883 0.979 0.594- 17 1.66 28 1.72 87 0.982 0.836 0.183- 27 1.62 11 1.62 88 0.934 0.830 0.486- 12 1.63 28 1.68 89 0.724 0.911 0.192- 27 1.62 25 1.63 90 0.691 0.907 0.519- 28 1.64 26 1.66 91 0.774 0.623 0.360- 22 1.61 23 1.62 92 0.666 0.584 0.656- 24 1.62 31 1.68 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.421 0.596 0.676- 10 1.63 31 1.77 95 0.550 0.350 0.694- 30 1.61 31 1.65 96 0.541 0.271 0.582- 110 0.98 30 1.66 97 0.832 0.781 0.700- 112 0.97 24 1.65 98 0.121 0.366 0.673- 113 0.98 29 1.62 99 0.178 0.648 0.631- 114 0.97 10 1.64 100 0.670 0.508 0.766- 115 0.97 31 1.71 101 0.444 0.586 0.770- 116 0.98 117 1.00 31 2.02 102 0.100 0.113 0.107- 32 1.00 103 0.197 0.299 0.073- 36 0.97 104 0.093 0.613 0.110- 48 1.00 105 0.207 0.790 0.071- 52 0.97 106 0.590 0.085 0.108- 63 1.00 107 0.686 0.265 0.072- 67 0.97 108 0.590 0.585 0.109- 79 1.00 109 0.692 0.763 0.071- 83 0.97 110 0.614 0.226 0.560- 96 0.98 111 0.081 0.015 0.619- 45 0.98 112 0.769 0.858 0.695- 97 0.97 113 0.148 0.270 0.674- 98 0.98 114 0.121 0.613 0.661- 99 0.97 115 0.766 0.531 0.761- 100 0.97 116 0.496 0.634 0.800- 101 0.98 117 0.409 0.652 0.741- 101 1.00 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) 0.125458640 0.129440610 0.386015120 0.371127790 0.123339160 0.307150860 0.302204630 0.087827890 0.608886050 0.097837850 0.396884080 0.149675610 0.090833690 0.381338180 0.462566510 0.348877110 0.370226080 0.228628800 0.343262390 0.346667530 0.535993320 0.126263950 0.630565070 0.381973250 0.377020630 0.623635060 0.306661370 0.332273070 0.590087930 0.617230520 0.110924510 0.895398760 0.146582620 0.085695800 0.875370290 0.463563250 0.357028540 0.871129810 0.228494140 0.344209220 0.838754900 0.539265770 0.622203930 0.172576020 0.386729050 0.866874770 0.098288940 0.308200490 0.811825820 0.123686670 0.617273820 0.594074430 0.368386390 0.148537670 0.597427490 0.424065810 0.460984870 0.844310140 0.346934370 0.229486500 0.836010700 0.353684220 0.535961630 0.629582630 0.678201850 0.385145050 0.873272220 0.604005720 0.305074550 0.815224170 0.657322450 0.651939830 0.601381020 0.868912000 0.147600060 0.587447680 0.924258020 0.463225340 0.854407730 0.849685990 0.226434890 0.838735500 0.856555630 0.544875630 0.964472630 0.387298250 0.650694330 0.538869310 0.221991560 0.650098560 0.566189490 0.515208050 0.706685130 0.068880470 0.016597420 0.103352750 0.078795040 0.030116140 0.438489050 0.298766660 0.242137380 0.268415090 0.301474440 0.186243790 0.552135160 0.151710360 0.270056660 0.107601940 0.153480100 0.277950270 0.414990090 0.415466680 0.490956790 0.267892510 0.356523360 0.435719870 0.594510850 0.462478430 0.310303500 0.184092420 0.445737650 0.376314110 0.480661710 0.220011690 0.436887430 0.194407420 0.195908830 0.406751190 0.513541250 0.264636230 0.071637870 0.356300840 0.150385320 0.071739470 0.637098130 0.011309780 0.146078830 0.336132900 0.896088140 0.231269280 0.658657470 0.048084850 0.521716000 0.109715960 0.068196260 0.528471950 0.431273550 0.305619540 0.743536570 0.268238630 0.382008380 0.688825930 0.564353110 0.163098530 0.763997970 0.106660480 0.141341520 0.779670260 0.412131620 0.419051070 0.993628100 0.268306190 0.375064500 0.944484980 0.591405700 0.473896150 0.810783380 0.185600020 0.437137360 0.871621810 0.483644420 0.230817350 0.936363140 0.192178080 0.184995500 0.862476000 0.519544400 0.274380060 0.578750610 0.358428320 0.026026410 0.643688400 0.326992240 0.922234300 0.537910020 0.679503320 0.555269620 0.989196100 0.104521440 0.572846940 0.081643320 0.441507980 0.814734990 0.196299270 0.256496980 0.783481760 0.201132090 0.556172610 0.647796590 0.238209030 0.108284560 0.656113790 0.326076100 0.410219240 0.876381810 0.446273250 0.283566260 0.920911880 0.428999260 0.585835790 0.972420920 0.330706880 0.185903040 0.943760340 0.327880310 0.487133410 0.713569880 0.406696550 0.194557140 0.703719460 0.436504470 0.514362090 0.756106810 0.098888730 0.359836870 0.666187450 0.106039200 0.652478190 0.505562790 0.187344010 0.337930610 0.392287990 0.148350950 0.662477360 0.551502030 0.490389150 0.105728730 0.585170850 0.580413760 0.438077880 0.823459700 0.697077910 0.251438030 0.834835740 0.718535320 0.585911180 0.651912480 0.737256710 0.107520710 0.645745510 0.832111690 0.410940420 0.886870190 0.946000990 0.281582690 0.883089200 0.979121480 0.594455030 0.982408670 0.836009010 0.182875660 0.933956330 0.829988440 0.486017190 0.724076780 0.910925840 0.191642820 0.690743140 0.906964510 0.519169820 0.773522520 0.623413830 0.359786520 0.665895080 0.583657950 0.655715620 0.517488120 0.682834440 0.334225970 0.421394620 0.595993620 0.676308610 0.549708280 0.349567000 0.693691110 0.540686040 0.270629770 0.582402770 0.831508150 0.780967080 0.699548100 0.120660120 0.366481960 0.673010430 0.177953910 0.648296430 0.630623070 0.670056880 0.508362550 0.765586960 0.443793650 0.585744400 0.770053530 0.100458740 0.113454070 0.107461230 0.197031780 0.299209550 0.072740640 0.093246940 0.613493230 0.109756190 0.207345730 0.789519700 0.071059290 0.589663470 0.085324850 0.108238540 0.686406930 0.265457860 0.071781510 0.589933780 0.585027150 0.108510550 0.691895640 0.763191920 0.071104820 0.614257220 0.226444930 0.560261150 0.080680320 0.014727330 0.618929120 0.769342840 0.858301030 0.694923530 0.148352990 0.269939990 0.674318530 0.121260740 0.612578000 0.661446570 0.766410030 0.530640430 0.760788230 0.495558650 0.633526490 0.799717110 0.409063470 0.651666960 0.740569500 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) 0.12545864 0.12944061 0.38601512 0.37112779 0.12333916 0.30715086 0.30220463 0.08782789 0.60888605 0.09783785 0.39688408 0.14967561 0.09083369 0.38133818 0.46256651 0.34887711 0.37022608 0.22862880 0.34326239 0.34666753 0.53599332 0.12626395 0.63056507 0.38197325 0.37702063 0.62363506 0.30666137 0.33227307 0.59008793 0.61723052 0.11092451 0.89539876 0.14658262 0.08569580 0.87537029 0.46356325 0.35702854 0.87112981 0.22849414 0.34420922 0.83875490 0.53926577 0.62220393 0.17257602 0.38672905 0.86687477 0.09828894 0.30820049 0.81182582 0.12368667 0.61727382 0.59407443 0.36838639 0.14853767 0.59742749 0.42406581 0.46098487 0.84431014 0.34693437 0.22948650 0.83601070 0.35368422 0.53596163 0.62958263 0.67820185 0.38514505 0.87327222 0.60400572 0.30507455 0.81522417 0.65732245 0.65193983 0.60138102 0.86891200 0.14760006 0.58744768 0.92425802 0.46322534 0.85440773 0.84968599 0.22643489 0.83873550 0.85655563 0.54487563 0.96447263 0.38729825 0.65069433 0.53886931 0.22199156 0.65009856 0.56618949 0.51520805 0.70668513 0.06888047 0.01659742 0.10335275 0.07879504 0.03011614 0.43848905 0.29876666 0.24213738 0.26841509 0.30147444 0.18624379 0.55213516 0.15171036 0.27005666 0.10760194 0.15348010 0.27795027 0.41499009 0.41546668 0.49095679 0.26789251 0.35652336 0.43571987 0.59451085 0.46247843 0.31030350 0.18409242 0.44573765 0.37631411 0.48066171 0.22001169 0.43688743 0.19440742 0.19590883 0.40675119 0.51354125 0.26463623 0.07163787 0.35630084 0.15038532 0.07173947 0.63709813 0.01130978 0.14607883 0.33613290 0.89608814 0.23126928 0.65865747 0.04808485 0.52171600 0.10971596 0.06819626 0.52847195 0.43127355 0.30561954 0.74353657 0.26823863 0.38200838 0.68882593 0.56435311 0.16309853 0.76399797 0.10666048 0.14134152 0.77967026 0.41213162 0.41905107 0.99362810 0.26830619 0.37506450 0.94448498 0.59140570 0.47389615 0.81078338 0.18560002 0.43713736 0.87162181 0.48364442 0.23081735 0.93636314 0.19217808 0.18499550 0.86247600 0.51954440 0.27438006 0.57875061 0.35842832 0.02602641 0.64368840 0.32699224 0.92223430 0.53791002 0.67950332 0.55526962 0.98919610 0.10452144 0.57284694 0.08164332 0.44150798 0.81473499 0.19629927 0.25649698 0.78348176 0.20113209 0.55617261 0.64779659 0.23820903 0.10828456 0.65611379 0.32607610 0.41021924 0.87638181 0.44627325 0.28356626 0.92091188 0.42899926 0.58583579 0.97242092 0.33070688 0.18590304 0.94376034 0.32788031 0.48713341 0.71356988 0.40669655 0.19455714 0.70371946 0.43650447 0.51436209 0.75610681 0.09888873 0.35983687 0.66618745 0.10603920 0.65247819 0.50556279 0.18734401 0.33793061 0.39228799 0.14835095 0.66247736 0.55150203 0.49038915 0.10572873 0.58517085 0.58041376 0.43807788 0.82345970 0.69707791 0.25143803 0.83483574 0.71853532 0.58591118 0.65191248 0.73725671 0.10752071 0.64574551 0.83211169 0.41094042 0.88687019 0.94600099 0.28158269 0.88308920 0.97912148 0.59445503 0.98240867 0.83600901 0.18287566 0.93395633 0.82998844 0.48601719 0.72407678 0.91092584 0.19164282 0.69074314 0.90696451 0.51916982 0.77352252 0.62341383 0.35978652 0.66589508 0.58365795 0.65571562 0.51748812 0.68283444 0.33422597 0.42139462 0.59599362 0.67630861 0.54970828 0.34956700 0.69369111 0.54068604 0.27062977 0.58240277 0.83150815 0.78096708 0.69954810 0.12066012 0.36648196 0.67301043 0.17795391 0.64829643 0.63062307 0.67005688 0.50836255 0.76558696 0.44379365 0.58574440 0.77005353 0.10045874 0.11345407 0.10746123 0.19703178 0.29920955 0.07274064 0.09324694 0.61349323 0.10975619 0.20734573 0.78951970 0.07105929 0.58966347 0.08532485 0.10823854 0.68640693 0.26545786 0.07178151 0.58993378 0.58502715 0.10851055 0.69189564 0.76319192 0.07110482 0.61425722 0.22644493 0.56026115 0.08068032 0.01472733 0.61892912 0.76934284 0.85830103 0.69492353 0.14835299 0.26993999 0.67431853 0.12126074 0.61257800 0.66144657 0.76641003 0.53064043 0.76078823 0.49555865 0.63352649 0.79971711 0.40906347 0.65166696 0.74056950 position of ions in cartesian coordinates (Angst): 1.22250913 1.26131072 9.04343871 3.61638795 1.20185624 7.19583206 2.94477862 0.85582307 14.26478754 0.95336332 3.86736548 3.50655229 0.88511254 3.71588125 10.83686017 3.39957020 3.60760140 5.35624237 3.34485857 3.37803935 12.55707998 1.23035633 6.14442782 8.94874707 3.67380967 6.07689959 7.18436444 3.23777512 5.75000562 14.46027911 1.08088392 8.72505205 3.43409071 0.83504730 8.52988822 10.86021148 3.47900034 8.48856763 5.35308759 3.35408479 8.17309615 12.63374589 6.06295420 1.68163596 9.06016443 8.44710516 0.95775888 7.22042246 7.91069057 1.20524249 14.46129353 5.78885135 3.58967487 3.47989300 5.82152464 4.13223295 10.79980602 8.22722818 3.38063952 5.37633629 8.14635578 3.44641222 12.55633756 6.13485461 6.60861585 9.02305498 8.50944396 5.88562502 7.14718893 7.94380518 6.40516030 15.27343772 5.86004910 8.46695658 3.45792697 5.72427818 9.00626591 10.85229503 8.32562233 8.27961219 5.30484414 8.17290711 8.34655216 12.76517190 9.39812994 3.77395808 15.24425854 5.25091499 2.16315680 15.23030103 5.51713157 5.02035211 16.55599309 0.67119334 0.16173057 2.42131515 0.76780408 0.29346131 10.27278115 2.91127794 2.35946411 6.28834284 2.93766342 1.81481909 12.93524585 1.47831430 2.63151851 2.52086382 1.49555921 2.70843637 9.72225503 4.04844028 4.78404007 6.27610000 3.47407771 4.24579384 13.92800995 4.50653782 3.02369660 4.31285831 4.34341030 3.66692511 11.26078873 2.14386431 4.25717092 4.55451483 1.90899833 3.96351376 12.03108007 2.57870011 0.69806233 8.34730206 1.46540268 0.69905235 14.92573112 0.11020612 1.42343886 7.87481402 8.73176958 2.25356187 15.43081644 0.46855417 5.08376765 2.57039040 0.66452618 5.14959979 10.10373872 2.97805460 7.24525827 6.28420879 3.72241190 6.71214029 13.22148407 1.58928427 7.44464070 2.49880759 1.37727700 7.59735651 9.65528771 4.08336772 9.68223017 6.28579156 3.65474851 9.20336388 13.85526349 4.61779573 7.90053271 4.34817788 4.25960632 8.49336184 11.33066671 2.24915812 9.12422207 4.50228656 1.80265535 8.40424214 12.17171995 2.67364711 5.63953114 8.39714398 0.25360967 6.27230575 7.66066956 8.98654613 5.24156737 15.91918634 5.41072486 9.63904334 2.44869485 5.58200389 0.79555864 10.34350767 7.93903846 1.91280290 6.00912917 7.63449698 1.95989545 13.02983393 6.31233727 2.32118502 2.53685602 6.39338273 3.17738986 9.61048508 8.53974480 4.34862936 6.64329960 8.97366005 4.18030607 13.72477342 9.47558062 3.22251366 4.35527693 9.19630276 3.19497066 11.41240565 6.95325325 3.96298133 4.55802242 6.85726761 4.25343924 12.05031045 7.36774671 0.96360343 8.43014304 6.49154369 1.03327990 15.28605024 4.92636561 1.82553998 7.91693019 3.82257971 1.44557913 15.52030760 5.37401226 4.77850880 2.47697885 5.70209202 5.65573741 10.26314839 8.02405482 6.79255022 5.89060971 8.13490660 7.00163809 13.72653963 6.35244382 7.18406530 2.51896079 6.29235089 8.10836258 9.62738066 8.64194693 9.21813637 6.59682915 8.60510375 9.54087302 13.92670222 9.57290445 8.14633932 4.28435244 9.10076935 8.08767296 11.38625520 7.05563585 8.87635288 4.48974666 6.73082219 8.83775241 12.16294441 7.53745096 6.07474385 8.42896346 6.48869475 5.68734984 15.36189572 5.04256984 6.65375729 7.83013907 4.10620402 5.80755255 15.84434170 5.35653339 3.40629271 16.25157334 5.26861779 2.63710308 13.64434573 8.10248150 7.60999314 16.38878903 1.17575082 3.57111749 15.76707299 1.73403984 6.31720787 14.77403548 6.52924866 4.95364736 17.93592631 4.32446734 5.70768087 18.04056768 0.97890211 1.10553276 2.51756731 1.91994071 2.91559360 1.70414444 0.90862802 5.97807435 2.57133290 2.02044314 7.69333260 1.66475431 5.74586954 0.83143264 2.53577788 6.68856878 2.58670633 1.68167425 5.74850353 5.70069176 2.54215044 6.74205252 7.43678629 1.66582097 5.98551891 2.20655186 13.12561894 0.78617486 0.14350782 14.50007337 7.49672282 8.36355989 16.28044609 1.44559901 2.63038164 15.79771874 1.18160345 5.96915606 15.49615858 7.46814458 5.17073015 17.82350320 4.82888206 6.17328485 18.73551654 3.98604535 6.35005139 17.34982526 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 426138. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12072. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1345 Maximum index for augmentation-charges 1365 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2901 total energy-change (2. order) : 0.4227884E+04 (-0.2387583E+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 = 46135.76748171 -Hartree energ DENC = -76243.33572259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.32435591 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01328444 eigenvalues EBANDS = -1937.94533906 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.88397680 eV energy without entropy = 4227.87069236 energy(sigma->0) = 4227.87954866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4656149E+04 (-0.4560669E+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 = 46135.76748171 -Hartree energ DENC = -76243.33572259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.32435591 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01754500 eigenvalues EBANDS = -6594.09863447 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.26505804 eV energy without entropy = -428.28260304 energy(sigma->0) = -428.27090637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5139430E+03 (-0.5116782E+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 = 46135.76748171 -Hartree energ DENC = -76243.33572259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.32435591 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01563234 eigenvalues EBANDS = -7108.03967474 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.20801098 eV energy without entropy = -942.22364331 energy(sigma->0) = -942.21322175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1231155E+02 (-0.1226473E+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 = 46135.76748171 -Hartree energ DENC = -76243.33572259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.32435591 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01519692 eigenvalues EBANDS = -7120.35079400 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.51956565 eV energy without entropy = -954.53476257 energy(sigma->0) = -954.52463129 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4048224E+00 (-0.4042744E+00) number of electron 560.0000016 magnetization augmentation part 51.8883644 magnetization Broyden mixing: rms(total) = 0.81104E+01 rms(broyden)= 0.81049E+01 rms(prec ) = 0.84226E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46135.76748171 -Hartree energ DENC = -76243.33572259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.32435591 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01508064 eigenvalues EBANDS = -7120.75550011 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.92438805 eV energy without entropy = -954.93946868 energy(sigma->0) = -954.92941493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080114E+03 (-0.4697866E+02) number of electron 560.0000014 magnetization augmentation part 42.2528763 magnetization Broyden mixing: rms(total) = 0.37465E+01 rms(broyden)= 0.37442E+01 rms(prec ) = 0.37798E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1343 1.1343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46135.76748171 -Hartree energ DENC = -77558.78085748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.07166020 PAW double counting = 45826.79403047 -45430.11744475 entropy T*S EENTRO = 0.01319623 eigenvalues EBANDS = -5757.37817569 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.91293833 eV energy without entropy = -846.92613455 energy(sigma->0) = -846.91733707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4995481E+00 (-0.1459130E+01) number of electron 560.0000013 magnetization augmentation part 41.5644616 magnetization Broyden mixing: rms(total) = 0.14562E+01 rms(broyden)= 0.14559E+01 rms(prec ) = 0.14851E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2767 1.2767 1.2767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46135.76748171 -Hartree energ DENC = -77778.45196679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.19366820 PAW double counting = 65345.71273112 -64948.70463865 entropy T*S EENTRO = 0.01462095 eigenvalues EBANDS = -5548.66245774 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41339020 eV energy without entropy = -846.42801115 energy(sigma->0) = -846.41826385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3846162E+00 (-0.9889052E-01) number of electron 560.0000013 magnetization augmentation part 41.7813580 magnetization Broyden mixing: rms(total) = 0.59683E+00 rms(broyden)= 0.59680E+00 rms(prec ) = 0.61577E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5568 1.0842 1.0842 2.5020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46135.76748171 -Hartree energ DENC = -77886.67137376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.10868893 PAW double counting = 75228.35153192 -74831.38160265 entropy T*S EENTRO = 0.02958815 eigenvalues EBANDS = -5443.95025931 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.02877402 eV energy without entropy = -846.05836218 energy(sigma->0) = -846.03863674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) : 0.8520575E-01 (-0.4528431E-01) number of electron 560.0000014 magnetization augmentation part 41.7051112 magnetization Broyden mixing: rms(total) = 0.12599E+00 rms(broyden)= 0.12563E+00 rms(prec ) = 0.14090E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3541 2.5089 1.1052 1.1052 0.6970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46135.76748171 -Hartree energ DENC = -78028.85529609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.04832904 PAW double counting = 83091.10449568 -82694.69325566 entropy T*S EENTRO = 0.04801792 eigenvalues EBANDS = -5307.08051187 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.94356827 eV energy without entropy = -845.99158619 energy(sigma->0) = -845.95957424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3489 total energy-change (2. order) : 0.1514538E-01 (-0.8698838E-02) number of electron 560.0000014 magnetization augmentation part 41.6817344 magnetization Broyden mixing: rms(total) = 0.95318E-01 rms(broyden)= 0.94545E-01 rms(prec ) = 0.11140E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3140 2.5368 1.5610 1.0344 1.0344 0.4035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46135.76748171 -Hartree energ DENC = -78044.26384004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.35575767 PAW double counting = 82852.47499048 -82456.04320779 entropy T*S EENTRO = 0.04997781 eigenvalues EBANDS = -5291.98675372 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92842289 eV energy without entropy = -845.97840070 energy(sigma->0) = -845.94508216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1178153E-01 (-0.1904538E-02) number of electron 560.0000011 magnetization augmentation part 41.6726557 magnetization Broyden mixing: rms(total) = 0.89257E-01 rms(broyden)= 0.88485E-01 rms(prec ) = 0.10173E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1657 2.5408 1.6875 1.0362 1.0362 0.4386 0.2549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46135.76748171 -Hartree energ DENC = -78069.32293136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.69111779 PAW double counting = 82540.58109281 -82144.08242820 entropy T*S EENTRO = 0.06782762 eigenvalues EBANDS = -5267.33597272 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91664135 eV energy without entropy = -845.98446898 energy(sigma->0) = -845.93925056 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3489 total energy-change (2. order) : 0.1013175E-01 (-0.1187235E-02) number of electron 560.0000013 magnetization augmentation part 41.6721849 magnetization Broyden mixing: rms(total) = 0.39782E-01 rms(broyden)= 0.39432E-01 rms(prec ) = 0.53176E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1716 2.5652 1.9917 1.0323 1.0323 0.7646 0.5345 0.2806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46135.76748171 -Hartree energ DENC = -78074.76243962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75121691 PAW double counting = 82436.79987522 -82040.27135200 entropy T*S EENTRO = 0.07129939 eigenvalues EBANDS = -5261.97976221 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.90650961 eV energy without entropy = -845.97780899 energy(sigma->0) = -845.93027607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3282 total energy-change (2. order) : 0.1166386E-01 (-0.5106154E-03) number of electron 560.0000012 magnetization augmentation part 41.6757132 magnetization Broyden mixing: rms(total) = 0.43373E-01 rms(broyden)= 0.43222E-01 rms(prec ) = 0.62264E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0502 2.5589 1.9976 1.0329 1.0329 0.6353 0.6353 0.3073 0.2015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46135.76748171 -Hartree energ DENC = -78089.20818753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83817239 PAW double counting = 82262.71703220 -81866.12736180 entropy T*S EENTRO = 0.09978848 eigenvalues EBANDS = -5247.69894218 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.89484575 eV energy without entropy = -845.99463423 energy(sigma->0) = -845.92810857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.5597752E-03 (-0.4772050E-03) number of electron 560.0000012 magnetization augmentation part 41.6763178 magnetization Broyden mixing: rms(total) = 0.39545E-01 rms(broyden)= 0.39540E-01 rms(prec ) = 0.58450E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9928 2.5622 2.0646 1.0399 1.0399 0.7144 0.7144 0.4173 0.2643 0.1181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46135.76748171 -Hartree energ DENC = -78089.13941368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83830504 PAW double counting = 82262.87388256 -81866.28422380 entropy T*S EENTRO = 0.09779185 eigenvalues EBANDS = -5247.76640020 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.89540552 eV energy without entropy = -845.99319737 energy(sigma->0) = -845.92800281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.6816299E-03 (-0.9706813E-04) number of electron 560.0000012 magnetization augmentation part 41.6750793 magnetization Broyden mixing: rms(total) = 0.41548E-01 rms(broyden)= 0.41548E-01 rms(prec ) = 0.59652E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0770 2.5747 2.1109 0.9740 0.9740 1.0500 1.0500 0.8713 0.4213 0.4733 0.2709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46135.76748171 -Hartree energ DENC = -78090.59806067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85734266 PAW double counting = 82251.29681138 -81854.70141791 entropy T*S EENTRO = 0.09769266 eigenvalues EBANDS = -5246.33174470 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.89472389 eV energy without entropy = -845.99241655 energy(sigma->0) = -845.92728811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2994 total energy-change (2. order) :-0.1499908E-01 (-0.6454982E-02) number of electron 560.0000012 magnetization augmentation part 41.6706659 magnetization Broyden mixing: rms(total) = 0.90020E-01 rms(broyden)= 0.89966E-01 rms(prec ) = 0.97100E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0817 2.5924 2.1236 0.9282 0.9282 1.0607 1.0607 0.9979 0.9979 0.4701 0.4688 0.2706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46135.76748171 -Hartree energ DENC = -78101.58190664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94699629 PAW double counting = 82222.07333605 -81825.41193487 entropy T*S EENTRO = 0.07589083 eigenvalues EBANDS = -5235.49675734 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.90972297 eV energy without entropy = -845.98561380 energy(sigma->0) = -845.93501991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.6373306E-03 (-0.4942174E-03) number of electron 560.0000013 magnetization augmentation part 41.6738323 magnetization Broyden mixing: rms(total) = 0.83227E-01 rms(broyden)= 0.83214E-01 rms(prec ) = 0.88522E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1214 2.6527 2.3749 1.0289 1.0289 1.0746 1.0746 1.0607 1.0607 0.8755 0.4833 0.4707 0.2707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46135.76748171 -Hartree energ DENC = -78108.60707060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97166473 PAW double counting = 82194.84057248 -81798.16329994 entropy T*S EENTRO = 0.06832984 eigenvalues EBANDS = -5228.50393485 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.90908564 eV energy without entropy = -845.97741548 energy(sigma->0) = -845.93186225 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) :-0.1317943E-02 (-0.9527630E-04) number of electron 560.0000013 magnetization augmentation part 41.6738065 magnetization Broyden mixing: rms(total) = 0.77102E-01 rms(broyden)= 0.77090E-01 rms(prec ) = 0.81094E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1564 2.8313 2.5325 1.2863 1.2863 1.1080 1.1080 0.9412 0.9412 0.8860 0.8860 0.4852 0.4707 0.2707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46135.76748171 -Hartree energ DENC = -78116.55529869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01260896 PAW double counting = 82160.87103430 -81764.18824546 entropy T*S EENTRO = 0.06017325 eigenvalues EBANDS = -5220.59532865 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91040358 eV energy without entropy = -845.97057684 energy(sigma->0) = -845.93046133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3237 total energy-change (2. order) : 0.1765888E-02 (-0.2132441E-03) number of electron 560.0000013 magnetization augmentation part 41.6748061 magnetization Broyden mixing: rms(total) = 0.60073E-01 rms(broyden)= 0.60066E-01 rms(prec ) = 0.63207E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2113 2.7243 2.5616 1.7372 1.7372 0.4855 0.9507 0.9507 1.1482 1.1482 0.9683 0.9683 0.8366 0.4708 0.2707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46135.76748171 -Hartree energ DENC = -78123.35599563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03141693 PAW double counting = 82128.96748851 -81732.28650884 entropy T*S EENTRO = 0.05508058 eigenvalues EBANDS = -5213.80477194 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.90863770 eV energy without entropy = -845.96371828 energy(sigma->0) = -845.92699789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3435 total energy-change (2. order) : 0.5783511E-03 (-0.6586774E-03) number of electron 560.0000013 magnetization augmentation part 41.6764033 magnetization Broyden mixing: rms(total) = 0.29407E-01 rms(broyden)= 0.29388E-01 rms(prec ) = 0.31664E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2777 3.3816 2.5273 1.7772 1.7772 0.4855 1.7030 0.9551 0.9551 0.9705 0.9705 0.9844 0.9684 0.9684 0.4709 0.2707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46135.76748171 -Hartree energ DENC = -78132.35898546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03773038 PAW double counting = 82135.59230904 -81738.92950140 entropy T*S EENTRO = 0.05153547 eigenvalues EBANDS = -5204.78580008 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.90805934 eV energy without entropy = -845.95959481 energy(sigma->0) = -845.92523783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3489 total energy-change (2. order) :-0.5283655E-02 (-0.3012233E-03) number of electron 560.0000013 magnetization augmentation part 41.6756754 magnetization Broyden mixing: rms(total) = 0.27581E-01 rms(broyden)= 0.27567E-01 rms(prec ) = 0.29660E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3085 3.6270 2.5683 1.7622 1.7622 1.7030 1.7030 0.4855 0.9636 0.9636 1.0842 1.0842 0.8240 0.8320 0.8320 0.4709 0.2707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46135.76748171 -Hartree energ DENC = -78142.23066052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.07304070 PAW double counting = 82150.23653120 -81753.57408889 entropy T*S EENTRO = 0.04990219 eigenvalues EBANDS = -5194.95272038 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91334300 eV energy without entropy = -845.96324519 energy(sigma->0) = -845.92997706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) :-0.4944063E-02 (-0.5709972E-03) number of electron 560.0000013 magnetization augmentation part 41.6738758 magnetization Broyden mixing: rms(total) = 0.38337E-01 rms(broyden)= 0.38332E-01 rms(prec ) = 0.40959E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2527 3.8170 2.5670 1.6973 1.6973 1.7404 1.7404 0.4855 0.9558 0.9558 1.0860 1.0860 0.8389 0.8114 0.8114 0.4709 0.2707 0.2643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46135.76748171 -Hartree energ DENC = -78145.93191513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.08210397 PAW double counting = 82163.73515953 -81767.07292059 entropy T*S EENTRO = 0.04951083 eigenvalues EBANDS = -5191.26487836 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91828706 eV energy without entropy = -845.96779789 energy(sigma->0) = -845.93479067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.1345510E-02 (-0.3390982E-03) number of electron 560.0000013 magnetization augmentation part 41.6747572 magnetization Broyden mixing: rms(total) = 0.43178E-01 rms(broyden)= 0.43177E-01 rms(prec ) = 0.45949E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2002 3.8189 2.5781 1.7021 1.7021 1.7226 1.7226 0.4855 0.9555 0.9555 1.0895 1.0895 0.8285 0.8221 0.8221 0.4709 0.2707 0.2841 0.2841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46135.76748171 -Hartree energ DENC = -78146.90907005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.08169677 PAW double counting = 82165.51690577 -81768.85501518 entropy T*S EENTRO = 0.04931329 eigenvalues EBANDS = -5190.28811587 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91963257 eV energy without entropy = -845.96894586 energy(sigma->0) = -845.93607033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.5507491E-04 (-0.3974146E-04) number of electron 560.0000013 magnetization augmentation part 41.6746418 magnetization Broyden mixing: rms(total) = 0.45152E-01 rms(broyden)= 0.45152E-01 rms(prec ) = 0.47928E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1576 3.9754 2.5528 1.6987 1.6987 1.7345 1.7345 0.4855 0.9602 0.9602 1.0837 1.0837 0.8442 0.8094 0.8094 0.4709 0.2707 0.3424 0.3424 0.1368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46135.76748171 -Hartree energ DENC = -78146.91562424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.08170749 PAW double counting = 82165.52535026 -81768.86340316 entropy T*S EENTRO = 0.04930545 eigenvalues EBANDS = -5190.28167613 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91968765 eV energy without entropy = -845.96899310 energy(sigma->0) = -845.93612280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2517 total energy-change (2. order) : 0.1063420E-04 (-0.2623174E-05) number of electron 560.0000013 magnetization augmentation part 41.6746849 magnetization Broyden mixing: rms(total) = 0.46005E-01 rms(broyden)= 0.46005E-01 rms(prec ) = 0.48768E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1504 3.9339 2.5436 1.7293 1.7293 1.8337 0.4855 1.5113 0.9798 0.9798 1.0908 1.0908 0.8494 0.8029 0.8029 0.4709 0.2707 0.5747 0.5747 0.3772 0.3772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46135.76748171 -Hartree energ DENC = -78147.11510123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.08444018 PAW double counting = 82165.11246920 -81768.45194341 entropy T*S EENTRO = 0.04936738 eigenvalues EBANDS = -5190.08356184 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91967701 eV energy without entropy = -845.96904440 energy(sigma->0) = -845.93613281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2346 total energy-change (2. order) :-0.5425174E-03 (-0.1816616E-05) number of electron 560.0000013 magnetization augmentation part 41.6746542 magnetization Broyden mixing: rms(total) = 0.45838E-01 rms(broyden)= 0.45838E-01 rms(prec ) = 0.48705E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2227 3.8720 2.5438 1.9372 1.9372 1.9145 1.4074 1.4074 0.4855 1.4302 0.9566 0.9566 1.0778 1.0778 0.8508 0.8480 0.8480 0.2707 0.4709 0.5859 0.3992 0.3992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46135.76748171 -Hartree energ DENC = -78147.16791376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.08214230 PAW double counting = 82170.15083846 -81773.48735717 entropy T*S EENTRO = 0.04921295 eigenvalues EBANDS = -5190.03179500 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92021953 eV energy without entropy = -845.96943248 energy(sigma->0) = -845.93662385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 4065 total energy-change (2. order) :-0.1359714E-02 (-0.2600798E-04) number of electron 560.0000013 magnetization augmentation part 41.6746122 magnetization Broyden mixing: rms(total) = 0.46616E-01 rms(broyden)= 0.46616E-01 rms(prec ) = 0.49783E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2342 4.3255 2.5684 1.9878 1.9878 1.9845 1.0574 1.4088 1.4088 0.4855 0.9449 0.9449 1.2560 1.0603 1.0603 0.8471 0.8471 0.8256 0.4709 0.2707 0.6330 0.3888 0.3888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46135.76748171 -Hartree energ DENC = -78147.32309640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.08048118 PAW double counting = 82178.10356580 -81781.43513752 entropy T*S EENTRO = 0.04890938 eigenvalues EBANDS = -5189.88095437 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92157924 eV energy without entropy = -845.97048862 energy(sigma->0) = -845.93788237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1982208E-02 (-0.3235354E-04) number of electron 560.0000013 magnetization augmentation part 41.6756998 magnetization Broyden mixing: rms(total) = 0.43031E-01 rms(broyden)= 0.43030E-01 rms(prec ) = 0.45731E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3824 5.1649 4.1095 2.5685 2.2415 1.8811 1.8811 1.5359 1.5359 0.4855 0.9380 0.9380 1.1011 1.1011 1.0250 0.8934 0.8934 0.7653 0.2707 0.6886 0.4709 0.5321 0.3869 0.3869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46135.76748171 -Hartree energ DENC = -78147.77679814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06964111 PAW double counting = 82171.31870139 -81774.65286307 entropy T*S EENTRO = 0.04911804 eigenvalues EBANDS = -5189.41204905 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91959704 eV energy without entropy = -845.96871507 energy(sigma->0) = -845.93596971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 4587 total energy-change (2. order) : 0.6679944E-02 (-0.8624150E-03) number of electron 560.0000013 magnetization augmentation part 41.6782949 magnetization Broyden mixing: rms(total) = 0.42269E-01 rms(broyden)= 0.42259E-01 rms(prec ) = 0.43319E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4021 4.8523 5.3334 2.5516 2.4524 1.9304 1.9304 1.5352 1.5352 0.4855 0.9336 0.9336 1.0940 1.0940 0.9266 0.9266 0.8748 0.8748 0.2707 0.4709 0.6450 0.6131 0.6131 0.3870 0.3870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46135.76748171 -Hartree energ DENC = -78147.98695474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06788339 PAW double counting = 82125.83443876 -81729.19865229 entropy T*S EENTRO = 0.05601046 eigenvalues EBANDS = -5189.17029537 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91291709 eV energy without entropy = -845.96892755 energy(sigma->0) = -845.93158724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.1182723E-02 (-0.1328445E-02) number of electron 560.0000013 magnetization augmentation part 41.6773129 magnetization Broyden mixing: rms(total) = 0.44773E-01 rms(broyden)= 0.44768E-01 rms(prec ) = 0.45604E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3563 4.9682 5.2879 2.5410 2.4140 1.9733 1.9733 1.5137 1.5137 0.4855 0.9331 0.9331 1.0698 1.0698 0.9662 0.9662 0.8578 0.8578 0.2707 0.4709 0.6478 0.6019 0.6019 0.3870 0.3870 0.2170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46135.76748171 -Hartree energ DENC = -78147.89473223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.07292641 PAW double counting = 82132.17758566 -81735.54247570 entropy T*S EENTRO = 0.05937553 eigenvalues EBANDS = -5189.27143219 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91409981 eV energy without entropy = -845.97347535 energy(sigma->0) = -845.93389166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.2812247E-03 (-0.1086478E-03) number of electron 560.0000013 magnetization augmentation part 41.6772415 magnetization Broyden mixing: rms(total) = 0.41928E-01 rms(broyden)= 0.41928E-01 rms(prec ) = 0.42725E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3195 5.0286 5.2887 2.5681 2.3692 1.9739 1.9739 1.5068 1.5068 0.4855 0.9317 0.9317 1.0561 1.0561 0.9918 0.9918 0.8410 0.8410 0.2707 0.4709 0.6434 0.6057 0.6057 0.3870 0.3870 0.2965 0.2965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46135.76748171 -Hartree energ DENC = -78147.68583278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.07177833 PAW double counting = 82133.82363287 -81737.18622968 entropy T*S EENTRO = 0.05911608 eigenvalues EBANDS = -5189.48149855 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91438104 eV energy without entropy = -845.97349712 energy(sigma->0) = -845.93408640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.2786145E-03 (-0.1531398E-04) number of electron 560.0000013 magnetization augmentation part 41.6771159 magnetization Broyden mixing: rms(total) = 0.43821E-01 rms(broyden)= 0.43821E-01 rms(prec ) = 0.44689E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3520 5.7128 5.0830 2.6603 2.3922 1.8812 1.8812 0.4855 1.3292 1.3292 1.0631 1.0631 1.1257 1.1257 0.9373 0.9373 1.0067 0.8730 0.8730 0.7635 0.6865 0.6600 0.6600 0.2707 0.3867 0.3867 0.4709 0.4608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46135.76748171 -Hartree energ DENC = -78147.59601374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.07164030 PAW double counting = 82134.96106707 -81738.32288727 entropy T*S EENTRO = 0.05884266 eigenvalues EBANDS = -5189.57196136 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91465965 eV energy without entropy = -845.97350231 energy(sigma->0) = -845.93427387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.9877491E-03 (-0.4550610E-04) number of electron 560.0000013 magnetization augmentation part 41.6765372 magnetization Broyden mixing: rms(total) = 0.46597E-01 rms(broyden)= 0.46597E-01 rms(prec ) = 0.47665E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4015 6.1537 5.5717 2.6912 2.1738 2.1738 2.3896 1.3799 1.3799 0.4855 1.2185 1.2185 1.3115 0.9531 0.9531 1.1067 1.1067 0.3867 0.3867 0.8782 0.7906 0.7906 0.2707 0.6660 0.6660 0.5828 0.5828 0.4709 0.5037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46135.76748171 -Hartree energ DENC = -78148.07714444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.07432414 PAW double counting = 82139.28758190 -81742.65062954 entropy T*S EENTRO = 0.05833808 eigenvalues EBANDS = -5189.09277025 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91564740 eV energy without entropy = -845.97398549 energy(sigma->0) = -845.93509343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 3849 total energy-change (2. order) : 0.5258470E-04 (-0.1315094E-04) number of electron 560.0000013 magnetization augmentation part 41.6767080 magnetization Broyden mixing: rms(total) = 0.51805E-01 rms(broyden)= 0.51801E-01 rms(prec ) = 0.53357E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4116 6.3343 5.8197 2.6701 2.4300 2.4300 2.2886 1.4309 1.4309 1.6007 0.4855 1.2153 1.2153 0.9464 0.9464 1.0739 1.0739 0.3867 0.3867 0.9258 0.6246 0.6246 0.2707 0.7601 0.7601 0.6472 0.5970 0.5970 0.4709 0.4924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46135.76748171 -Hartree energ DENC = -78148.00461929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06890658 PAW double counting = 82142.63462124 -81745.99656650 entropy T*S EENTRO = 0.06448755 eigenvalues EBANDS = -5189.16707710 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91559482 eV energy without entropy = -845.98008237 energy(sigma->0) = -845.93709067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 4155 total energy-change (2. order) : 0.1024386E-02 ( 0.3289226E-05) number of electron 560.0000013 magnetization augmentation part 41.6767660 magnetization Broyden mixing: rms(total) = 0.60068E-01 rms(broyden)= 0.60055E-01 rms(prec ) = 0.62943E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3856 6.5628 5.4388 2.7523 2.4154 2.0940 2.0940 1.4144 1.4144 1.5306 1.5306 0.4855 0.7108 0.9424 0.9424 1.1430 1.1430 0.9408 0.9408 0.9060 0.6611 0.6611 0.7890 0.7491 0.6506 0.6506 0.2707 0.3867 0.3867 0.4709 0.4897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46135.76748171 -Hartree energ DENC = -78147.54346937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06606267 PAW double counting = 82142.58328612 -81745.94321526 entropy T*S EENTRO = 0.07411154 eigenvalues EBANDS = -5189.63599883 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91457043 eV energy without entropy = -845.98868197 energy(sigma->0) = -845.93927428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 4002 total energy-change (2. order) :-0.1352424E-02 ( 0.3997816E-04) number of electron 560.0000013 magnetization augmentation part 41.6769011 magnetization Broyden mixing: rms(total) = 0.45771E-01 rms(broyden)= 0.45754E-01 rms(prec ) = 0.47023E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3472 6.5048 5.4439 2.7377 2.4359 2.1421 2.1421 1.4154 1.4154 1.5497 1.5497 0.4855 0.7328 0.9425 0.9425 1.1179 1.1179 0.9535 0.9535 0.3867 0.3867 0.6632 0.6632 0.8323 0.8323 0.7457 0.6479 0.6479 0.2707 0.4709 0.4881 0.1459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46135.76748171 -Hartree energ DENC = -78148.13988732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06305240 PAW double counting = 82152.72224068 -81756.07748047 entropy T*S EENTRO = 0.06104328 eigenvalues EBANDS = -5189.02954413 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91592286 eV energy without entropy = -845.97696614 energy(sigma->0) = -845.93627062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) : 0.8604045E-04 (-0.1904459E-04) number of electron 560.0000013 magnetization augmentation part 41.6775770 magnetization Broyden mixing: rms(total) = 0.44820E-01 rms(broyden)= 0.44820E-01 rms(prec ) = 0.46145E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3242 6.5631 5.4601 2.6897 2.4015 2.1409 2.1409 1.7492 1.4147 1.4147 1.2879 1.2879 0.9435 0.9435 0.9788 0.9788 0.9366 0.9366 0.6615 0.6615 0.7640 0.7640 0.6782 0.6782 0.2707 0.3867 0.3867 0.4855 0.5631 0.4733 0.4709 0.4830 0.3789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46135.76748171 -Hartree energ DENC = -78148.16449156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06277230 PAW double counting = 82153.77706248 -81757.13206763 entropy T*S EENTRO = 0.06175170 eigenvalues EBANDS = -5189.00551681 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91583682 eV energy without entropy = -845.97758851 energy(sigma->0) = -845.93642072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 2094 total energy-change (2. order) :-0.1345446E-03 (-0.1722242E-05) number of electron 560.0000013 magnetization augmentation part 41.6776639 magnetization Broyden mixing: rms(total) = 0.45670E-01 rms(broyden)= 0.45670E-01 rms(prec ) = 0.47021E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3146 6.5854 5.4469 2.6690 2.4601 2.1161 2.1161 1.8547 1.4053 1.4053 0.4855 0.8059 0.8059 1.2493 1.2493 0.9444 0.9444 0.9856 0.9856 0.9484 0.9484 0.6613 0.6613 0.7740 0.7685 0.6774 0.6774 0.2707 0.3867 0.3867 0.4709 0.4863 0.3747 0.3747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46135.76748171 -Hartree energ DENC = -78148.14074233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06198308 PAW double counting = 82153.06009908 -81756.41521517 entropy T*S EENTRO = 0.06188109 eigenvalues EBANDS = -5189.02862980 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91597136 eV energy without entropy = -845.97785245 energy(sigma->0) = -845.93659839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.1386215E-03 (-0.1058263E-05) number of electron 560.0000013 magnetization augmentation part 41.6777042 magnetization Broyden mixing: rms(total) = 0.46509E-01 rms(broyden)= 0.46509E-01 rms(prec ) = 0.47866E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3072 6.5216 5.3809 2.7269 2.3605 2.0962 2.0962 1.9890 1.4202 1.4202 0.9065 0.4855 0.7831 0.7831 1.2737 1.2737 0.9432 0.9432 1.0147 1.0147 0.9446 0.9446 0.3867 0.3867 0.6597 0.6597 0.7623 0.7196 0.6771 0.6771 0.2707 0.4709 0.4885 0.4816 0.4816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46135.76748171 -Hartree energ DENC = -78148.13360783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06184166 PAW double counting = 82152.90001761 -81756.25535176 entropy T*S EENTRO = 0.06166749 eigenvalues EBANDS = -5189.03532985 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91610998 eV energy without entropy = -845.97777747 energy(sigma->0) = -845.93666581 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.2521728E-03 (-0.1640191E-04) number of electron 560.0000013 magnetization augmentation part 41.6777266 magnetization Broyden mixing: rms(total) = 0.38313E-01 rms(broyden)= 0.38312E-01 rms(prec ) = 0.39508E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3132 6.4475 5.3389 2.7054 2.2721 2.0726 2.0726 1.9261 1.2909 1.2909 1.0259 1.4494 1.4494 0.4855 1.3318 1.3318 0.9423 0.9423 0.3867 0.3867 1.0169 1.0169 0.9511 0.9511 0.2707 0.7449 0.7449 0.6496 0.6496 0.6498 0.6498 0.5596 0.5596 0.4709 0.4885 0.4400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46135.76748171 -Hartree energ DENC = -78148.26010328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06120689 PAW double counting = 82159.63403807 -81762.98490044 entropy T*S EENTRO = 0.05994891 eigenvalues EBANDS = -5188.91070066 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91585781 eV energy without entropy = -845.97580672 energy(sigma->0) = -845.93584078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.8455783E-03 (-0.1514221E-03) number of electron 560.0000013 magnetization augmentation part 41.6780060 magnetization Broyden mixing: rms(total) = 0.22613E-01 rms(broyden)= 0.22611E-01 rms(prec ) = 0.23607E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2984 6.5057 5.3384 2.6886 2.3194 2.0992 2.0992 1.9120 1.4757 1.4757 1.2216 1.2216 0.9507 0.4855 0.6938 1.2917 1.2917 0.9426 0.9426 1.0383 1.0383 0.3867 0.3867 0.9273 0.9273 0.2707 0.6365 0.6365 0.7902 0.7269 0.6397 0.6397 0.6415 0.6415 0.4709 0.4936 0.4936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46135.76748171 -Hartree energ DENC = -78148.50118981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06101155 PAW double counting = 82169.77864163 -81773.12425587 entropy T*S EENTRO = 0.05994157 eigenvalues EBANDS = -5188.67381401 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91501223 eV energy without entropy = -845.97495380 energy(sigma->0) = -845.93499275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) : 0.8423527E-04 (-0.4838893E-05) number of electron 560.0000013 magnetization augmentation part 41.6780563 magnetization Broyden mixing: rms(total) = 0.22815E-01 rms(broyden)= 0.22815E-01 rms(prec ) = 0.23788E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2677 6.5061 5.3120 2.7004 2.2339 2.0879 2.0879 1.9794 1.0259 1.4746 1.4746 1.2522 1.2522 0.4855 1.3041 1.3041 0.9422 0.9422 1.0353 1.0353 0.3865 0.3865 0.9270 0.9270 0.3867 0.3867 0.6390 0.6390 0.7898 0.2707 0.7264 0.6391 0.6391 0.6361 0.6361 0.4709 0.4950 0.4860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46135.76748171 -Hartree energ DENC = -78148.56020447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06118166 PAW double counting = 82169.04980272 -81772.39576682 entropy T*S EENTRO = 0.06034834 eigenvalues EBANDS = -5188.61494212 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91492800 eV energy without entropy = -845.97527633 energy(sigma->0) = -845.93504411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) : 0.7657030E-04 (-0.1684798E-04) number of electron 560.0000013 magnetization augmentation part 41.6780931 magnetization Broyden mixing: rms(total) = 0.17900E-01 rms(broyden)= 0.17900E-01 rms(prec ) = 0.18833E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3243 6.6510 5.1838 2.0843 2.0843 2.8759 2.0677 2.0677 2.2707 2.2707 1.0826 1.4105 1.4105 0.4855 0.9189 0.9189 1.2483 1.2483 0.9417 0.9417 0.3867 0.3867 1.0360 1.0360 0.9315 0.9315 0.2707 0.6484 0.6484 0.7909 0.7209 0.6400 0.6400 0.6354 0.6354 0.4709 0.5019 0.5019 0.3452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46135.76748171 -Hartree energ DENC = -78148.67435759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06124913 PAW double counting = 82171.69993361 -81775.04459110 entropy T*S EENTRO = 0.05993316 eigenvalues EBANDS = -5188.50167133 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91485143 eV energy without entropy = -845.97478458 energy(sigma->0) = -845.93482914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1000536E-03 (-0.8724224E-05) number of electron 560.0000013 magnetization augmentation part 41.6780229 magnetization Broyden mixing: rms(total) = 0.12929E-01 rms(broyden)= 0.12927E-01 rms(prec ) = 0.13752E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3890 6.8349 4.8940 3.5097 3.5097 2.8748 2.1477 2.1477 2.3682 2.1701 1.0912 1.3707 1.3707 0.4855 1.0011 1.0011 0.9408 0.9408 1.1800 1.1800 1.1163 1.0627 1.0627 0.3867 0.3867 0.2707 0.6483 0.6483 0.8385 0.8385 0.7136 0.7136 0.7164 0.6314 0.6314 0.4709 0.5585 0.5585 0.4957 0.4028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46135.76748171 -Hartree energ DENC = -78148.93452060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06273740 PAW double counting = 82176.39681518 -81779.74120281 entropy T*S EENTRO = 0.05844640 eigenvalues EBANDS = -5188.24187974 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91495148 eV energy without entropy = -845.97339788 energy(sigma->0) = -845.93443361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.4335181E-03 (-0.1184037E-03) number of electron 560.0000013 magnetization augmentation part 41.6777732 magnetization Broyden mixing: rms(total) = 0.99585E-02 rms(broyden)= 0.99467E-02 rms(prec ) = 0.10567E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3837 6.8016 4.8565 3.6374 3.6374 2.9570 2.3590 2.3590 2.0222 2.0222 1.0917 1.3707 1.3707 0.4855 1.3755 0.9726 0.9726 0.9456 0.9456 1.1655 1.0246 1.0246 0.3867 0.3867 1.0293 0.7957 0.7957 0.8741 0.8741 0.6570 0.6570 0.7288 0.7288 0.2707 0.6967 0.5863 0.5863 0.4709 0.5252 0.5014 0.4001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46135.76748171 -Hartree energ DENC = -78149.64918982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06794073 PAW double counting = 82192.68198695 -81796.02312674 entropy T*S EENTRO = 0.05527889 eigenvalues EBANDS = -5187.53292771 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91538500 eV energy without entropy = -845.97066388 energy(sigma->0) = -845.93381129 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- eigenvalue-minimisations : 3336 total energy-change (2. order) :-0.2774023E-03 (-0.4345304E-04) number of electron 560.0000013 magnetization augmentation part 41.6777176 magnetization Broyden mixing: rms(total) = 0.14294E-01 rms(broyden)= 0.14293E-01 rms(prec ) = 0.14941E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3601 6.7746 4.8530 3.6595 3.6595 3.0158 2.3705 2.3705 1.9474 1.9474 1.0918 1.3684 1.3684 1.5845 0.4855 0.9951 0.9951 0.9405 0.9405 1.0268 1.0268 1.0567 1.0567 0.8401 0.8401 0.3867 0.3867 0.8800 0.8800 0.6547 0.6547 0.7118 0.7118 0.2707 0.6971 0.5960 0.5960 0.4709 0.5489 0.4977 0.2145 0.3915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46135.76748171 -Hartree energ DENC = -78149.75512006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06776083 PAW double counting = 82197.58200567 -81800.92158782 entropy T*S EENTRO = 0.05442565 eigenvalues EBANDS = -5187.42779937 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91566240 eV energy without entropy = -845.97008805 energy(sigma->0) = -845.93380428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 47) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.7728901E-04 (-0.1282825E-04) number of electron 560.0000013 magnetization augmentation part 41.6775399 magnetization Broyden mixing: rms(total) = 0.13617E-01 rms(broyden)= 0.13617E-01 rms(prec ) = 0.14319E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3405 6.7577 4.8428 3.6974 3.6974 2.9745 2.4210 2.4210 1.9379 1.9379 1.0919 1.3695 1.3695 0.4855 1.5353 0.9312 0.9312 0.9403 0.9403 1.0546 1.0546 1.0627 1.0627 0.3867 0.3867 0.7994 0.7994 0.8843 0.8843 0.6535 0.6535 0.7315 0.7315 0.6915 0.2707 0.4102 0.4102 0.5919 0.5919 0.4709 0.5384 0.4995 0.3978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46135.76748171 -Hartree energ DENC = -78149.77240633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06777090 PAW double counting = 82198.89670314 -81802.23642920 entropy T*S EENTRO = 0.05405533 eigenvalues EBANDS = -5187.41008622 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91573969 eV energy without entropy = -845.96979502 energy(sigma->0) = -845.93375813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 48) --------------------------------------- eigenvalue-minimisations : 2328 total energy-change (2. order) :-0.4053183E-04 (-0.1667416E-05) number of electron 560.0000013 magnetization augmentation part 41.6775604 magnetization Broyden mixing: rms(total) = 0.13565E-01 rms(broyden)= 0.13565E-01 rms(prec ) = 0.14265E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3102 6.7537 4.8424 3.7024 3.7024 2.9653 2.4237 2.4237 1.9397 1.9397 1.0919 1.3696 1.3696 1.5279 0.4855 0.9300 0.9300 0.9402 0.9402 1.0530 1.0530 1.0703 1.0703 0.8014 0.8014 0.8787 0.8787 0.3867 0.3867 0.6535 0.6535 0.7322 0.7322 0.6918 0.2707 0.5920 0.5920 0.4709 0.5381 0.4993 0.0428 0.4068 0.4068 0.3973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46135.76748171 -Hartree energ DENC = -78149.78602449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06778738 PAW double counting = 82199.53204312 -81802.87143643 entropy T*S EENTRO = 0.05387270 eigenvalues EBANDS = -5187.39667521 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91578022 eV energy without entropy = -845.96965292 energy(sigma->0) = -845.93373779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 49) --------------------------------------- eigenvalue-minimisations : 1833 total energy-change (2. order) : 0.9751748E-06 (-0.1172267E-05) number of electron 560.0000013 magnetization augmentation part 41.6775604 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46135.76748171 -Hartree energ DENC = -78149.78411792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06776138 PAW double counting = 82199.50659601 -81802.84598896 entropy T*S EENTRO = 0.05388490 eigenvalues EBANDS = -5187.39856735 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91577924 eV energy without entropy = -845.96966414 energy(sigma->0) = -845.93374088 -------------------------------------------------------------------------------------------------------- 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 -90.1239 2 -90.1948 3 -89.8989 4 -89.9967 5 -89.7879 6 -90.1896 7 -90.0255 8 -90.0011 9 -90.1369 10 -89.5907 11 -89.9799 12 -90.2018 13 -90.1814 14 -89.9918 15 -90.2772 16 -90.1750 17 -90.8853 18 -90.0083 19 -90.1571 20 -90.1600 21 -90.1853 22 -90.0657 23 -90.0687 24 -90.3382 25 -89.9966 26 -90.3316 27 -90.1607 28 -90.9851 29 -90.4935 30 -90.2806 31 -90.4704 32 -75.4997 33 -76.1072 34 -76.0772 35 -75.6821 36 -76.5242 37 -75.8868 38 -76.0711 39 -75.4548 40 -76.0606 41 -76.0109 42 -76.0658 43 -75.3935 44 -76.0470 45 -76.0699 46 -76.0538 47 -76.4579 48 -75.5401 49 -75.7468 50 -76.0339 51 -75.7521 52 -76.5093 53 -75.9978 54 -76.0895 55 -75.9140 56 -76.0544 57 -76.0479 58 -76.0519 59 -76.0732 60 -75.9719 61 -75.9352 62 -76.2460 63 -75.5458 64 -76.2907 65 -76.0648 66 -76.6489 67 -76.5689 68 -76.2212 69 -76.0380 70 -76.3338 71 -76.0712 72 -76.0958 73 -76.0505 74 -76.2806 75 -76.1250 76 -76.4094 77 -76.1500 78 -76.0314 79 -75.5655 80 -75.8951 81 -76.0256 82 -76.2351 83 -76.5689 84 -76.0347 85 -76.0847 86 -76.6627 87 -76.0481 88 -76.3091 89 -76.0392 90 -76.2349 91 -76.0335 92 -75.6393 93 -76.0529 94 -75.5246 95 -75.9994 96 -76.1635 97 -76.0480 98 -76.0804 99 -75.5592 100 -75.3891 101 -77.3951 102 -39.0120 103 -40.7578 104 -39.0471 105 -40.7384 106 -39.0204 107 -40.7932 108 -39.0493 109 -40.7961 110 -40.1137 111 -40.0950 112 -40.3404 113 -39.9627 114 -39.7119 115 -39.6825 116 -40.9252 117 -40.3122 E-fermi : -2.0197 XC(G=0): -6.1344 alpha+bet : -5.8974 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.2812 2.00000 2 -22.1204 2.00000 3 -21.7212 2.00000 4 -21.5502 2.00000 5 -21.4966 2.00000 6 -21.4122 2.00000 7 -21.4047 2.00000 8 -21.3786 2.00000 9 -21.3408 2.00000 10 -21.3326 2.00000 11 -21.3213 2.00000 12 -21.2505 2.00000 13 -21.2271 2.00000 14 -21.1713 2.00000 15 -21.0256 2.00000 16 -20.9166 2.00000 17 -20.8609 2.00000 18 -20.8513 2.00000 19 -20.8398 2.00000 20 -20.8336 2.00000 21 -20.8239 2.00000 22 -20.8160 2.00000 23 -20.7266 2.00000 24 -20.6507 2.00000 25 -20.5005 2.00000 26 -20.4550 2.00000 27 -20.3898 2.00000 28 -20.3752 2.00000 29 -20.3704 2.00000 30 -20.3446 2.00000 31 -20.3332 2.00000 32 -20.2852 2.00000 33 -20.2018 2.00000 34 -20.1769 2.00000 35 -20.1613 2.00000 36 -20.1360 2.00000 37 -20.0592 2.00000 38 -20.0205 2.00000 39 -20.0036 2.00000 40 -19.9520 2.00000 41 -19.9144 2.00000 42 -19.8733 2.00000 43 -19.8488 2.00000 44 -19.8117 2.00000 45 -19.8004 2.00000 46 -19.7735 2.00000 47 -19.7664 2.00000 48 -19.7584 2.00000 49 -19.7504 2.00000 50 -19.7452 2.00000 51 -19.7365 2.00000 52 -19.7273 2.00000 53 -19.7184 2.00000 54 -19.7115 2.00000 55 -19.7010 2.00000 56 -19.6919 2.00000 57 -19.6762 2.00000 58 -19.6677 2.00000 59 -19.6608 2.00000 60 -19.6449 2.00000 61 -19.6394 2.00000 62 -19.6148 2.00000 63 -19.6102 2.00000 64 -19.5950 2.00000 65 -19.5620 2.00000 66 -19.5510 2.00000 67 -19.5043 2.00000 68 -19.3372 2.00000 69 -19.2324 2.00000 70 -18.9877 2.00000 71 -11.5485 2.00000 72 -11.1028 2.00000 73 -10.9126 2.00000 74 -10.8279 2.00000 75 -10.7647 2.00000 76 -10.7487 2.00000 77 -10.7251 2.00000 78 -10.6826 2.00000 79 -10.5945 2.00000 80 -10.5322 2.00000 81 -10.3032 2.00000 82 -10.1345 2.00000 83 -10.0361 2.00000 84 -10.0173 2.00000 85 -9.8231 2.00000 86 -9.7543 2.00000 87 -9.7263 2.00000 88 -9.6828 2.00000 89 -9.6528 2.00000 90 -9.6247 2.00000 91 -9.5164 2.00000 92 -9.3469 2.00000 93 -9.2086 2.00000 94 -8.9698 2.00000 95 -8.8849 2.00000 96 -8.8619 2.00000 97 -8.8000 2.00000 98 -8.7711 2.00000 99 -8.6849 2.00000 100 -8.6038 2.00000 101 -8.5888 2.00000 102 -8.5520 2.00000 103 -8.4682 2.00000 104 -8.2537 2.00000 105 -8.2056 2.00000 106 -8.1834 2.00000 107 -8.1001 2.00000 108 -8.0910 2.00000 109 -8.0527 2.00000 110 -8.0443 2.00000 111 -8.0002 2.00000 112 -7.9574 2.00000 113 -7.9447 2.00000 114 -7.8918 2.00000 115 -7.8769 2.00000 116 -7.8618 2.00000 117 -7.8314 2.00000 118 -7.7816 2.00000 119 -7.7681 2.00000 120 -7.7585 2.00000 121 -7.7176 2.00000 122 -7.6343 2.00000 123 -7.6204 2.00000 124 -7.5971 2.00000 125 -7.5916 2.00000 126 -7.5597 2.00000 127 -7.5417 2.00000 128 -7.5101 2.00000 129 -7.4875 2.00000 130 -7.4269 2.00000 131 -7.3977 2.00000 132 -7.3880 2.00000 133 -7.3793 2.00000 134 -7.3144 2.00000 135 -7.2571 2.00000 136 -7.1799 2.00000 137 -7.0857 2.00000 138 -6.8844 2.00000 139 -6.7941 2.00000 140 -6.7500 2.00000 141 -6.6232 2.00000 142 -6.2907 2.00000 143 -6.1287 2.00000 144 -5.9149 2.00000 145 -5.8056 2.00000 146 -5.7272 2.00000 147 -5.6748 2.00000 148 -5.5647 2.00000 149 -5.4842 2.00000 150 -5.4572 2.00000 151 -5.4356 2.00000 152 -5.3974 2.00000 153 -5.3922 2.00000 154 -5.3645 2.00000 155 -5.3363 2.00000 156 -5.3065 2.00000 157 -5.2998 2.00000 158 -5.2757 2.00000 159 -5.2310 2.00000 160 -5.1957 2.00000 161 -5.1904 2.00000 162 -5.1800 2.00000 163 -5.1508 2.00000 164 -5.1146 2.00000 165 -5.0818 2.00000 166 -5.0615 2.00000 167 -5.0435 2.00000 168 -4.9858 2.00000 169 -4.9651 2.00000 170 -4.9496 2.00000 171 -4.9254 2.00000 172 -4.8732 2.00000 173 -4.8649 2.00000 174 -4.8359 2.00000 175 -4.7940 2.00000 176 -4.7745 2.00000 177 -4.7679 2.00000 178 -4.7407 2.00000 179 -4.7186 2.00000 180 -4.6993 2.00000 181 -4.6606 2.00000 182 -4.6519 2.00000 183 -4.6131 2.00000 184 -4.6014 2.00000 185 -4.5989 2.00000 186 -4.5804 2.00000 187 -4.5689 2.00000 188 -4.5460 2.00000 189 -4.5296 2.00000 190 -4.4991 2.00000 191 -4.4775 2.00000 192 -4.4684 2.00000 193 -4.4233 2.00000 194 -4.4153 2.00000 195 -4.3935 2.00000 196 -4.3483 2.00000 197 -4.3390 2.00000 198 -4.3223 2.00000 199 -4.2901 2.00000 200 -4.2471 2.00000 201 -4.2199 2.00000 202 -4.1814 2.00000 203 -4.1739 2.00000 204 -4.1667 2.00000 205 -4.1432 2.00000 206 -4.1326 2.00000 207 -4.1023 2.00000 208 -4.0828 2.00000 209 -4.0761 2.00000 210 -4.0239 2.00000 211 -4.0069 2.00000 212 -3.9920 2.00000 213 -3.9471 2.00000 214 -3.9045 2.00000 215 -3.8900 2.00000 216 -3.8751 2.00000 217 -3.8614 2.00000 218 -3.8375 2.00000 219 -3.7901 2.00000 220 -3.7658 2.00000 221 -3.7383 2.00000 222 -3.7270 2.00000 223 -3.7056 2.00000 224 -3.6754 2.00000 225 -3.6407 2.00000 226 -3.6345 2.00000 227 -3.6241 2.00000 228 -3.6157 2.00000 229 -3.5926 2.00000 230 -3.5737 2.00000 231 -3.5252 2.00000 232 -3.4801 2.00000 233 -3.4722 2.00000 234 -3.4589 2.00000 235 -3.4545 2.00000 236 -3.4411 2.00000 237 -3.4166 2.00000 238 -3.4085 2.00000 239 -3.3984 2.00000 240 -3.3537 2.00000 241 -3.3438 2.00000 242 -3.3368 2.00000 243 -3.2966 2.00000 244 -3.2369 2.00000 245 -3.2196 2.00000 246 -3.2162 2.00000 247 -3.1886 2.00000 248 -3.1705 2.00000 249 -3.1464 2.00000 250 -3.1273 2.00000 251 -3.0875 2.00000 252 -3.0737 2.00000 253 -3.0471 2.00000 254 -3.0385 2.00000 255 -3.0258 2.00000 256 -3.0123 2.00000 257 -2.9915 2.00000 258 -2.9689 2.00000 259 -2.9410 2.00000 260 -2.9364 2.00000 261 -2.9209 2.00000 262 -2.8977 2.00000 263 -2.8615 2.00000 264 -2.8384 2.00000 265 -2.8018 2.00000 266 -2.7577 2.00000 267 -2.7291 2.00001 268 -2.7170 2.00001 269 -2.6550 2.00007 270 -2.6477 2.00008 271 -2.6241 2.00017 272 -2.5989 2.00033 273 -2.5541 2.00104 274 -2.5389 2.00149 275 -2.5098 2.00289 276 -2.4587 2.00811 277 -2.3523 2.04038 278 -2.2272 2.05720 279 -2.2012 2.02539 280 -2.1303 1.79542 281 2.7393 -0.00000 282 3.0647 -0.00000 283 3.5970 0.00000 284 3.9755 0.00000 285 4.3203 0.00000 286 4.3430 0.00000 287 4.5241 0.00000 288 4.6640 0.00000 289 4.7485 0.00000 290 4.9013 0.00000 291 5.0269 0.00000 292 5.0456 0.00000 293 5.1045 0.00000 294 5.2497 0.00000 295 5.2667 0.00000 296 5.3503 0.00000 297 5.4003 0.00000 298 5.4284 0.00000 299 5.5072 0.00000 300 5.6277 0.00000 301 5.6453 0.00000 302 5.7172 0.00000 303 5.7974 0.00000 304 5.9019 0.00000 305 5.9192 0.00000 306 5.9535 0.00000 307 6.0154 0.00000 308 6.0702 0.00000 309 6.1364 0.00000 310 6.2029 0.00000 311 6.2113 0.00000 312 6.2300 0.00000 313 6.3469 0.00000 314 6.3777 0.00000 315 6.4108 0.00000 316 6.4556 0.00000 317 6.4688 0.00000 318 6.5288 0.00000 319 6.5412 0.00000 320 6.5808 0.00000 321 6.6171 0.00000 322 6.6223 0.00000 323 6.6300 0.00000 324 6.6900 0.00000 325 6.7055 0.00000 326 6.7237 0.00000 327 6.7735 0.00000 328 6.8128 0.00000 329 6.8412 0.00000 330 6.8638 0.00000 331 6.9123 0.00000 332 6.9333 0.00000 333 6.9471 0.00000 334 6.9789 0.00000 335 7.0285 0.00000 336 7.0554 0.00000 337 7.0910 0.00000 338 7.0964 0.00000 339 7.1119 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -22.2803 2.00000 2 -22.1055 2.00000 3 -21.6428 2.00000 4 -21.6025 2.00000 5 -21.5531 2.00000 6 -21.4935 2.00000 7 -21.4004 2.00000 8 -21.3252 2.00000 9 -21.3207 2.00000 10 -21.2938 2.00000 11 -21.2630 2.00000 12 -21.2396 2.00000 13 -21.2211 2.00000 14 -21.1663 2.00000 15 -21.1461 2.00000 16 -21.1083 2.00000 17 -20.9630 2.00000 18 -20.8646 2.00000 19 -20.8441 2.00000 20 -20.8071 2.00000 21 -20.7867 2.00000 22 -20.6898 2.00000 23 -20.6026 2.00000 24 -20.5610 2.00000 25 -20.5368 2.00000 26 -20.4611 2.00000 27 -20.4424 2.00000 28 -20.4252 2.00000 29 -20.3626 2.00000 30 -20.2911 2.00000 31 -20.2546 2.00000 32 -20.2458 2.00000 33 -20.2206 2.00000 34 -20.2096 2.00000 35 -20.1480 2.00000 36 -20.0985 2.00000 37 -20.0408 2.00000 38 -20.0152 2.00000 39 -19.9715 2.00000 40 -19.9309 2.00000 41 -19.9046 2.00000 42 -19.8934 2.00000 43 -19.8647 2.00000 44 -19.8285 2.00000 45 -19.8029 2.00000 46 -19.7848 2.00000 47 -19.7770 2.00000 48 -19.7643 2.00000 49 -19.7637 2.00000 50 -19.7460 2.00000 51 -19.7397 2.00000 52 -19.7316 2.00000 53 -19.7203 2.00000 54 -19.7117 2.00000 55 -19.7105 2.00000 56 -19.7014 2.00000 57 -19.6934 2.00000 58 -19.6904 2.00000 59 -19.6733 2.00000 60 -19.6593 2.00000 61 -19.6337 2.00000 62 -19.6292 2.00000 63 -19.6151 2.00000 64 -19.6101 2.00000 65 -19.5560 2.00000 66 -19.5317 2.00000 67 -19.5036 2.00000 68 -19.3371 2.00000 69 -19.2349 2.00000 70 -18.9951 2.00000 71 -11.3236 2.00000 72 -11.2122 2.00000 73 -10.9825 2.00000 74 -10.8627 2.00000 75 -10.8071 2.00000 76 -10.6962 2.00000 77 -10.5877 2.00000 78 -10.5596 2.00000 79 -10.5108 2.00000 80 -10.4477 2.00000 81 -10.4076 2.00000 82 -10.3640 2.00000 83 -10.3032 2.00000 84 -10.1392 2.00000 85 -10.0749 2.00000 86 -9.8250 2.00000 87 -9.7992 2.00000 88 -9.5981 2.00000 89 -9.4060 2.00000 90 -9.2677 2.00000 91 -9.2227 2.00000 92 -9.2004 2.00000 93 -9.0408 2.00000 94 -9.0116 2.00000 95 -8.9971 2.00000 96 -8.9632 2.00000 97 -8.8974 2.00000 98 -8.8806 2.00000 99 -8.7977 2.00000 100 -8.7684 2.00000 101 -8.6710 2.00000 102 -8.5109 2.00000 103 -8.3589 2.00000 104 -8.2973 2.00000 105 -8.2627 2.00000 106 -8.1857 2.00000 107 -8.1218 2.00000 108 -8.0913 2.00000 109 -8.0681 2.00000 110 -8.0598 2.00000 111 -7.9759 2.00000 112 -7.9446 2.00000 113 -7.9242 2.00000 114 -7.9026 2.00000 115 -7.8860 2.00000 116 -7.8125 2.00000 117 -7.7920 2.00000 118 -7.7713 2.00000 119 -7.7392 2.00000 120 -7.6933 2.00000 121 -7.6690 2.00000 122 -7.6328 2.00000 123 -7.6164 2.00000 124 -7.6126 2.00000 125 -7.5790 2.00000 126 -7.5339 2.00000 127 -7.5203 2.00000 128 -7.5119 2.00000 129 -7.4644 2.00000 130 -7.4541 2.00000 131 -7.4269 2.00000 132 -7.3940 2.00000 133 -7.3852 2.00000 134 -7.3424 2.00000 135 -7.3109 2.00000 136 -7.2235 2.00000 137 -7.1569 2.00000 138 -6.8733 2.00000 139 -6.7766 2.00000 140 -6.7350 2.00000 141 -6.5962 2.00000 142 -6.3325 2.00000 143 -6.1300 2.00000 144 -5.8314 2.00000 145 -5.7827 2.00000 146 -5.7552 2.00000 147 -5.6947 2.00000 148 -5.5476 2.00000 149 -5.5305 2.00000 150 -5.4670 2.00000 151 -5.4286 2.00000 152 -5.4096 2.00000 153 -5.3801 2.00000 154 -5.3594 2.00000 155 -5.3159 2.00000 156 -5.2881 2.00000 157 -5.2724 2.00000 158 -5.2380 2.00000 159 -5.2105 2.00000 160 -5.2011 2.00000 161 -5.1649 2.00000 162 -5.1527 2.00000 163 -5.1271 2.00000 164 -5.0833 2.00000 165 -5.0697 2.00000 166 -5.0591 2.00000 167 -5.0260 2.00000 168 -4.9951 2.00000 169 -4.9789 2.00000 170 -4.9740 2.00000 171 -4.9546 2.00000 172 -4.9410 2.00000 173 -4.9096 2.00000 174 -4.8837 2.00000 175 -4.8349 2.00000 176 -4.8007 2.00000 177 -4.7956 2.00000 178 -4.7200 2.00000 179 -4.6979 2.00000 180 -4.6898 2.00000 181 -4.6730 2.00000 182 -4.6515 2.00000 183 -4.6346 2.00000 184 -4.6236 2.00000 185 -4.5995 2.00000 186 -4.5882 2.00000 187 -4.5660 2.00000 188 -4.5529 2.00000 189 -4.5262 2.00000 190 -4.5026 2.00000 191 -4.4738 2.00000 192 -4.4593 2.00000 193 -4.4421 2.00000 194 -4.3807 2.00000 195 -4.3681 2.00000 196 -4.3342 2.00000 197 -4.3089 2.00000 198 -4.2776 2.00000 199 -4.2575 2.00000 200 -4.2176 2.00000 201 -4.1957 2.00000 202 -4.1634 2.00000 203 -4.1558 2.00000 204 -4.1349 2.00000 205 -4.1153 2.00000 206 -4.0704 2.00000 207 -4.0572 2.00000 208 -4.0540 2.00000 209 -4.0343 2.00000 210 -4.0008 2.00000 211 -3.9941 2.00000 212 -3.9846 2.00000 213 -3.9474 2.00000 214 -3.9207 2.00000 215 -3.9096 2.00000 216 -3.9018 2.00000 217 -3.8627 2.00000 218 -3.8440 2.00000 219 -3.8412 2.00000 220 -3.8178 2.00000 221 -3.7889 2.00000 222 -3.7723 2.00000 223 -3.7370 2.00000 224 -3.7177 2.00000 225 -3.6974 2.00000 226 -3.6581 2.00000 227 -3.6481 2.00000 228 -3.6323 2.00000 229 -3.5995 2.00000 230 -3.5719 2.00000 231 -3.5411 2.00000 232 -3.5317 2.00000 233 -3.5202 2.00000 234 -3.4878 2.00000 235 -3.4750 2.00000 236 -3.4614 2.00000 237 -3.4214 2.00000 238 -3.4007 2.00000 239 -3.3816 2.00000 240 -3.3427 2.00000 241 -3.3172 2.00000 242 -3.3006 2.00000 243 -3.2510 2.00000 244 -3.2288 2.00000 245 -3.2069 2.00000 246 -3.1886 2.00000 247 -3.1741 2.00000 248 -3.1373 2.00000 249 -3.1188 2.00000 250 -3.1126 2.00000 251 -3.0837 2.00000 252 -3.0631 2.00000 253 -3.0569 2.00000 254 -3.0430 2.00000 255 -3.0211 2.00000 256 -3.0042 2.00000 257 -2.9835 2.00000 258 -2.9757 2.00000 259 -2.9449 2.00000 260 -2.9303 2.00000 261 -2.8900 2.00000 262 -2.8770 2.00000 263 -2.8597 2.00000 264 -2.8285 2.00000 265 -2.7749 2.00000 266 -2.7676 2.00000 267 -2.7211 2.00001 268 -2.7100 2.00001 269 -2.6748 2.00004 270 -2.6595 2.00006 271 -2.6338 2.00013 272 -2.6068 2.00027 273 -2.5910 2.00041 274 -2.5674 2.00075 275 -2.5136 2.00265 276 -2.4988 2.00365 277 -2.3307 2.05029 278 -2.2526 2.06970 279 -2.2081 2.03593 280 -2.1291 1.78946 281 3.0303 -0.00000 282 3.4664 0.00000 283 3.5623 0.00000 284 3.6749 0.00000 285 4.0763 0.00000 286 4.2168 0.00000 287 4.5137 0.00000 288 4.6081 0.00000 289 4.6668 0.00000 290 4.7682 0.00000 291 4.8714 0.00000 292 4.9239 0.00000 293 5.0969 0.00000 294 5.1375 0.00000 295 5.2263 0.00000 296 5.3895 0.00000 297 5.4912 0.00000 298 5.5524 0.00000 299 5.5966 0.00000 300 5.6975 0.00000 301 5.7680 0.00000 302 5.7863 0.00000 303 5.8432 0.00000 304 5.8666 0.00000 305 5.9650 0.00000 306 6.0095 0.00000 307 6.0982 0.00000 308 6.1096 0.00000 309 6.1376 0.00000 310 6.1553 0.00000 311 6.2007 0.00000 312 6.2479 0.00000 313 6.2855 0.00000 314 6.3254 0.00000 315 6.4033 0.00000 316 6.4727 0.00000 317 6.5028 0.00000 318 6.5521 0.00000 319 6.5780 0.00000 320 6.5900 0.00000 321 6.6286 0.00000 322 6.6503 0.00000 323 6.6896 0.00000 324 6.7171 0.00000 325 6.7683 0.00000 326 6.8144 0.00000 327 6.8235 0.00000 328 6.8461 0.00000 329 6.8682 0.00000 330 6.8929 0.00000 331 6.9112 0.00000 332 6.9280 0.00000 333 6.9421 0.00000 334 6.9705 0.00000 335 6.9903 0.00000 336 7.0110 0.00000 337 7.0449 0.00000 338 7.0778 0.00000 339 7.0966 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -22.2806 2.00000 2 -22.1103 2.00000 3 -21.6357 2.00000 4 -21.5986 2.00000 5 -21.5303 2.00000 6 -21.4649 2.00000 7 -21.4343 2.00000 8 -21.3215 2.00000 9 -21.2933 2.00000 10 -21.2839 2.00000 11 -21.2639 2.00000 12 -21.2328 2.00000 13 -21.2171 2.00000 14 -21.2084 2.00000 15 -21.1863 2.00000 16 -21.1264 2.00000 17 -20.9750 2.00000 18 -20.9615 2.00000 19 -20.8470 2.00000 20 -20.8182 2.00000 21 -20.6958 2.00000 22 -20.5959 2.00000 23 -20.5513 2.00000 24 -20.5240 2.00000 25 -20.5018 2.00000 26 -20.4864 2.00000 27 -20.4664 2.00000 28 -20.4565 2.00000 29 -20.3849 2.00000 30 -20.3208 2.00000 31 -20.2724 2.00000 32 -20.2644 2.00000 33 -20.2521 2.00000 34 -20.2316 2.00000 35 -20.1540 2.00000 36 -20.0846 2.00000 37 -20.0289 2.00000 38 -20.0019 2.00000 39 -19.9715 2.00000 40 -19.9474 2.00000 41 -19.8901 2.00000 42 -19.8870 2.00000 43 -19.8453 2.00000 44 -19.8363 2.00000 45 -19.7987 2.00000 46 -19.7948 2.00000 47 -19.7746 2.00000 48 -19.7541 2.00000 49 -19.7507 2.00000 50 -19.7400 2.00000 51 -19.7307 2.00000 52 -19.7272 2.00000 53 -19.7149 2.00000 54 -19.7060 2.00000 55 -19.6947 2.00000 56 -19.6844 2.00000 57 -19.6827 2.00000 58 -19.6752 2.00000 59 -19.6669 2.00000 60 -19.6625 2.00000 61 -19.6553 2.00000 62 -19.6496 2.00000 63 -19.6130 2.00000 64 -19.5859 2.00000 65 -19.5780 2.00000 66 -19.5445 2.00000 67 -19.5083 2.00000 68 -19.4055 2.00000 69 -19.2169 2.00000 70 -18.9878 2.00000 71 -11.3412 2.00000 72 -11.2748 2.00000 73 -11.0373 2.00000 74 -10.9218 2.00000 75 -10.7349 2.00000 76 -10.6000 2.00000 77 -10.5375 2.00000 78 -10.4656 2.00000 79 -10.4539 2.00000 80 -10.4161 2.00000 81 -10.4017 2.00000 82 -10.3415 2.00000 83 -10.2967 2.00000 84 -10.2578 2.00000 85 -9.9827 2.00000 86 -9.9607 2.00000 87 -9.9400 2.00000 88 -9.5556 2.00000 89 -9.5413 2.00000 90 -9.1561 2.00000 91 -9.1324 2.00000 92 -9.0948 2.00000 93 -9.0918 2.00000 94 -9.0509 2.00000 95 -9.0293 2.00000 96 -8.9788 2.00000 97 -8.8831 2.00000 98 -8.8420 2.00000 99 -8.7234 2.00000 100 -8.6247 2.00000 101 -8.5166 2.00000 102 -8.4996 2.00000 103 -8.4756 2.00000 104 -8.4356 2.00000 105 -8.3276 2.00000 106 -8.2740 2.00000 107 -8.2253 2.00000 108 -8.1282 2.00000 109 -8.1129 2.00000 110 -8.0321 2.00000 111 -7.9950 2.00000 112 -7.9838 2.00000 113 -7.9079 2.00000 114 -7.8892 2.00000 115 -7.8578 2.00000 116 -7.8431 2.00000 117 -7.7965 2.00000 118 -7.7583 2.00000 119 -7.7427 2.00000 120 -7.7034 2.00000 121 -7.6800 2.00000 122 -7.6588 2.00000 123 -7.6073 2.00000 124 -7.5926 2.00000 125 -7.5523 2.00000 126 -7.5416 2.00000 127 -7.5295 2.00000 128 -7.5075 2.00000 129 -7.4709 2.00000 130 -7.4517 2.00000 131 -7.4452 2.00000 132 -7.4085 2.00000 133 -7.3585 2.00000 134 -7.3330 2.00000 135 -7.2910 2.00000 136 -7.2437 2.00000 137 -7.0981 2.00000 138 -6.8466 2.00000 139 -6.8211 2.00000 140 -6.7431 2.00000 141 -6.6533 2.00000 142 -6.2811 2.00000 143 -6.1238 2.00000 144 -5.8707 2.00000 145 -5.6922 2.00000 146 -5.6226 2.00000 147 -5.5630 2.00000 148 -5.5597 2.00000 149 -5.5038 2.00000 150 -5.4670 2.00000 151 -5.4481 2.00000 152 -5.4090 2.00000 153 -5.3851 2.00000 154 -5.3750 2.00000 155 -5.3554 2.00000 156 -5.3302 2.00000 157 -5.2976 2.00000 158 -5.2748 2.00000 159 -5.2342 2.00000 160 -5.2013 2.00000 161 -5.1341 2.00000 162 -5.1122 2.00000 163 -5.0971 2.00000 164 -5.0860 2.00000 165 -5.0634 2.00000 166 -5.0549 2.00000 167 -5.0144 2.00000 168 -4.9844 2.00000 169 -4.9680 2.00000 170 -4.9508 2.00000 171 -4.9341 2.00000 172 -4.9209 2.00000 173 -4.8846 2.00000 174 -4.8527 2.00000 175 -4.8370 2.00000 176 -4.7944 2.00000 177 -4.7671 2.00000 178 -4.7628 2.00000 179 -4.7492 2.00000 180 -4.7317 2.00000 181 -4.7202 2.00000 182 -4.6783 2.00000 183 -4.6675 2.00000 184 -4.6514 2.00000 185 -4.6229 2.00000 186 -4.6040 2.00000 187 -4.5784 2.00000 188 -4.5611 2.00000 189 -4.5106 2.00000 190 -4.4820 2.00000 191 -4.4723 2.00000 192 -4.4413 2.00000 193 -4.4257 2.00000 194 -4.4153 2.00000 195 -4.3946 2.00000 196 -4.3843 2.00000 197 -4.3326 2.00000 198 -4.3068 2.00000 199 -4.2679 2.00000 200 -4.2285 2.00000 201 -4.1992 2.00000 202 -4.1664 2.00000 203 -4.1572 2.00000 204 -4.1242 2.00000 205 -4.1007 2.00000 206 -4.0910 2.00000 207 -4.0635 2.00000 208 -4.0598 2.00000 209 -4.0171 2.00000 210 -4.0093 2.00000 211 -3.9743 2.00000 212 -3.9611 2.00000 213 -3.9489 2.00000 214 -3.9278 2.00000 215 -3.9113 2.00000 216 -3.8928 2.00000 217 -3.8741 2.00000 218 -3.8309 2.00000 219 -3.8170 2.00000 220 -3.8061 2.00000 221 -3.7943 2.00000 222 -3.7626 2.00000 223 -3.7263 2.00000 224 -3.7215 2.00000 225 -3.6842 2.00000 226 -3.6803 2.00000 227 -3.6229 2.00000 228 -3.6066 2.00000 229 -3.5909 2.00000 230 -3.5644 2.00000 231 -3.5454 2.00000 232 -3.5105 2.00000 233 -3.4954 2.00000 234 -3.4827 2.00000 235 -3.4302 2.00000 236 -3.4137 2.00000 237 -3.3909 2.00000 238 -3.3802 2.00000 239 -3.3575 2.00000 240 -3.3171 2.00000 241 -3.2813 2.00000 242 -3.2717 2.00000 243 -3.2584 2.00000 244 -3.2343 2.00000 245 -3.2134 2.00000 246 -3.2011 2.00000 247 -3.1937 2.00000 248 -3.1857 2.00000 249 -3.1618 2.00000 250 -3.1216 2.00000 251 -3.1061 2.00000 252 -3.0969 2.00000 253 -3.0771 2.00000 254 -3.0530 2.00000 255 -3.0385 2.00000 256 -2.9969 2.00000 257 -2.9894 2.00000 258 -2.9650 2.00000 259 -2.9385 2.00000 260 -2.9308 2.00000 261 -2.9076 2.00000 262 -2.8925 2.00000 263 -2.8559 2.00000 264 -2.8321 2.00000 265 -2.8188 2.00000 266 -2.7980 2.00000 267 -2.7269 2.00001 268 -2.6845 2.00003 269 -2.6764 2.00004 270 -2.6492 2.00008 271 -2.6422 2.00010 272 -2.6072 2.00026 273 -2.5976 2.00034 274 -2.5630 2.00083 275 -2.4965 2.00383 276 -2.4783 2.00555 277 -2.3562 2.03865 278 -2.2356 2.06303 279 -2.2024 2.02734 280 -2.1549 1.90237 281 3.2617 -0.00000 282 3.3335 0.00000 283 3.5410 0.00000 284 3.5572 0.00000 285 4.0239 0.00000 286 4.2227 0.00000 287 4.4671 0.00000 288 4.6008 0.00000 289 4.6246 0.00000 290 4.6582 0.00000 291 4.8743 0.00000 292 5.0273 0.00000 293 5.1343 0.00000 294 5.2152 0.00000 295 5.3601 0.00000 296 5.4321 0.00000 297 5.5199 0.00000 298 5.5666 0.00000 299 5.6216 0.00000 300 5.6421 0.00000 301 5.7620 0.00000 302 5.8091 0.00000 303 5.8137 0.00000 304 5.8370 0.00000 305 5.9022 0.00000 306 5.9201 0.00000 307 6.0075 0.00000 308 6.0817 0.00000 309 6.1320 0.00000 310 6.2041 0.00000 311 6.2357 0.00000 312 6.2780 0.00000 313 6.3002 0.00000 314 6.4008 0.00000 315 6.4151 0.00000 316 6.4432 0.00000 317 6.4752 0.00000 318 6.4871 0.00000 319 6.5268 0.00000 320 6.5755 0.00000 321 6.5840 0.00000 322 6.6283 0.00000 323 6.6602 0.00000 324 6.6883 0.00000 325 6.7393 0.00000 326 6.7824 0.00000 327 6.7952 0.00000 328 6.8375 0.00000 329 6.8675 0.00000 330 6.9104 0.00000 331 6.9314 0.00000 332 6.9682 0.00000 333 6.9881 0.00000 334 6.9999 0.00000 335 7.0331 0.00000 336 7.0782 0.00000 337 7.1055 0.00000 338 7.1274 0.00000 339 7.1452 0.00000 k-point 4 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -22.2800 2.00000 2 -22.0962 2.00000 3 -21.5723 2.00000 4 -21.5358 2.00000 5 -21.5004 2.00000 6 -21.4807 2.00000 7 -21.4612 2.00000 8 -21.4179 2.00000 9 -21.4147 2.00000 10 -21.3852 2.00000 11 -21.2884 2.00000 12 -21.2765 2.00000 13 -21.1892 2.00000 14 -21.1804 2.00000 15 -21.1081 2.00000 16 -21.0552 2.00000 17 -20.9686 2.00000 18 -20.9069 2.00000 19 -20.8202 2.00000 20 -20.8028 2.00000 21 -20.7586 2.00000 22 -20.6712 2.00000 23 -20.6503 2.00000 24 -20.5851 2.00000 25 -20.5252 2.00000 26 -20.4767 2.00000 27 -20.4230 2.00000 28 -20.3452 2.00000 29 -20.3137 2.00000 30 -20.3053 2.00000 31 -20.2607 2.00000 32 -20.2180 2.00000 33 -20.1384 2.00000 34 -20.1234 2.00000 35 -20.0958 2.00000 36 -20.0774 2.00000 37 -20.0586 2.00000 38 -20.0457 2.00000 39 -20.0188 2.00000 40 -19.9887 2.00000 41 -19.9591 2.00000 42 -19.8890 2.00000 43 -19.8625 2.00000 44 -19.8189 2.00000 45 -19.7966 2.00000 46 -19.7805 2.00000 47 -19.7697 2.00000 48 -19.7597 2.00000 49 -19.7569 2.00000 50 -19.7542 2.00000 51 -19.7430 2.00000 52 -19.7211 2.00000 53 -19.7178 2.00000 54 -19.7136 2.00000 55 -19.7065 2.00000 56 -19.7039 2.00000 57 -19.6929 2.00000 58 -19.6879 2.00000 59 -19.6746 2.00000 60 -19.6725 2.00000 61 -19.6581 2.00000 62 -19.6453 2.00000 63 -19.6307 2.00000 64 -19.5919 2.00000 65 -19.5521 2.00000 66 -19.5351 2.00000 67 -19.5213 2.00000 68 -19.4070 2.00000 69 -19.2190 2.00000 70 -18.9946 2.00000 71 -11.1454 2.00000 72 -11.0452 2.00000 73 -10.9828 2.00000 74 -10.9375 2.00000 75 -10.9172 2.00000 76 -10.7418 2.00000 77 -10.7188 2.00000 78 -10.6114 2.00000 79 -10.5438 2.00000 80 -10.5332 2.00000 81 -10.4300 2.00000 82 -10.2926 2.00000 83 -10.2047 2.00000 84 -10.1270 2.00000 85 -10.0355 2.00000 86 -9.7973 2.00000 87 -9.6877 2.00000 88 -9.6129 2.00000 89 -9.5557 2.00000 90 -9.3417 2.00000 91 -9.2843 2.00000 92 -9.1987 2.00000 93 -9.0665 2.00000 94 -8.9526 2.00000 95 -8.9381 2.00000 96 -8.9074 2.00000 97 -8.7953 2.00000 98 -8.7368 2.00000 99 -8.6457 2.00000 100 -8.6306 2.00000 101 -8.5621 2.00000 102 -8.5220 2.00000 103 -8.5078 2.00000 104 -8.4854 2.00000 105 -8.3888 2.00000 106 -8.3567 2.00000 107 -8.2759 2.00000 108 -8.2494 2.00000 109 -8.1411 2.00000 110 -8.0076 2.00000 111 -7.9657 2.00000 112 -7.9623 2.00000 113 -7.9325 2.00000 114 -7.8188 2.00000 115 -7.8102 2.00000 116 -7.7631 2.00000 117 -7.7473 2.00000 118 -7.7369 2.00000 119 -7.6968 2.00000 120 -7.6719 2.00000 121 -7.6665 2.00000 122 -7.6615 2.00000 123 -7.6123 2.00000 124 -7.6011 2.00000 125 -7.5844 2.00000 126 -7.5646 2.00000 127 -7.5474 2.00000 128 -7.5154 2.00000 129 -7.4987 2.00000 130 -7.4734 2.00000 131 -7.4310 2.00000 132 -7.4097 2.00000 133 -7.3678 2.00000 134 -7.3647 2.00000 135 -7.3070 2.00000 136 -7.2579 2.00000 137 -7.1703 2.00000 138 -6.8230 2.00000 139 -6.7822 2.00000 140 -6.7490 2.00000 141 -6.6378 2.00000 142 -6.3277 2.00000 143 -6.1289 2.00000 144 -5.7816 2.00000 145 -5.6882 2.00000 146 -5.6211 2.00000 147 -5.6122 2.00000 148 -5.5560 2.00000 149 -5.5068 2.00000 150 -5.4535 2.00000 151 -5.4013 2.00000 152 -5.3890 2.00000 153 -5.3555 2.00000 154 -5.3471 2.00000 155 -5.3376 2.00000 156 -5.3174 2.00000 157 -5.3003 2.00000 158 -5.2635 2.00000 159 -5.2135 2.00000 160 -5.1877 2.00000 161 -5.1612 2.00000 162 -5.1569 2.00000 163 -5.1334 2.00000 164 -5.1017 2.00000 165 -5.0711 2.00000 166 -5.0707 2.00000 167 -5.0235 2.00000 168 -5.0218 2.00000 169 -4.9917 2.00000 170 -4.9664 2.00000 171 -4.9531 2.00000 172 -4.9017 2.00000 173 -4.8806 2.00000 174 -4.8404 2.00000 175 -4.8192 2.00000 176 -4.7941 2.00000 177 -4.7812 2.00000 178 -4.7741 2.00000 179 -4.7465 2.00000 180 -4.7297 2.00000 181 -4.7067 2.00000 182 -4.6928 2.00000 183 -4.6789 2.00000 184 -4.6516 2.00000 185 -4.6399 2.00000 186 -4.6019 2.00000 187 -4.5863 2.00000 188 -4.5615 2.00000 189 -4.5570 2.00000 190 -4.5146 2.00000 191 -4.4652 2.00000 192 -4.4612 2.00000 193 -4.4304 2.00000 194 -4.3949 2.00000 195 -4.3701 2.00000 196 -4.3459 2.00000 197 -4.2616 2.00000 198 -4.2530 2.00000 199 -4.2218 2.00000 200 -4.2074 2.00000 201 -4.1717 2.00000 202 -4.1420 2.00000 203 -4.1304 2.00000 204 -4.1059 2.00000 205 -4.0934 2.00000 206 -4.0773 2.00000 207 -4.0531 2.00000 208 -4.0487 2.00000 209 -4.0053 2.00000 210 -4.0006 2.00000 211 -3.9732 2.00000 212 -3.9604 2.00000 213 -3.9102 2.00000 214 -3.9079 2.00000 215 -3.8964 2.00000 216 -3.8803 2.00000 217 -3.8489 2.00000 218 -3.8342 2.00000 219 -3.8229 2.00000 220 -3.8069 2.00000 221 -3.8005 2.00000 222 -3.7848 2.00000 223 -3.7709 2.00000 224 -3.7499 2.00000 225 -3.7376 2.00000 226 -3.7131 2.00000 227 -3.6863 2.00000 228 -3.6588 2.00000 229 -3.6451 2.00000 230 -3.6114 2.00000 231 -3.5871 2.00000 232 -3.5400 2.00000 233 -3.5306 2.00000 234 -3.5101 2.00000 235 -3.4375 2.00000 236 -3.4166 2.00000 237 -3.3996 2.00000 238 -3.3683 2.00000 239 -3.3356 2.00000 240 -3.3146 2.00000 241 -3.3026 2.00000 242 -3.2666 2.00000 243 -3.2637 2.00000 244 -3.2385 2.00000 245 -3.2179 2.00000 246 -3.2117 2.00000 247 -3.1718 2.00000 248 -3.1603 2.00000 249 -3.1113 2.00000 250 -3.0955 2.00000 251 -3.0687 2.00000 252 -3.0497 2.00000 253 -3.0340 2.00000 254 -3.0314 2.00000 255 -3.0098 2.00000 256 -2.9923 2.00000 257 -2.9807 2.00000 258 -2.9772 2.00000 259 -2.9423 2.00000 260 -2.9199 2.00000 261 -2.9186 2.00000 262 -2.9012 2.00000 263 -2.8454 2.00000 264 -2.8314 2.00000 265 -2.7797 2.00000 266 -2.7716 2.00000 267 -2.7462 2.00000 268 -2.7173 2.00001 269 -2.6668 2.00005 270 -2.6326 2.00013 271 -2.6202 2.00018 272 -2.6153 2.00021 273 -2.6106 2.00024 274 -2.6022 2.00030 275 -2.5645 2.00081 276 -2.5355 2.00162 277 -2.3341 2.04874 278 -2.2459 2.06784 279 -2.2128 2.04234 280 -2.1567 1.90913 281 3.4631 0.00000 282 3.5769 0.00000 283 3.8784 0.00000 284 3.9341 0.00000 285 3.9700 0.00000 286 3.9891 0.00000 287 4.0365 0.00000 288 4.3480 0.00000 289 4.5680 0.00000 290 4.6497 0.00000 291 4.7199 0.00000 292 4.7717 0.00000 293 4.9878 0.00000 294 5.1128 0.00000 295 5.1734 0.00000 296 5.2637 0.00000 297 5.3233 0.00000 298 5.4331 0.00000 299 5.4843 0.00000 300 5.5671 0.00000 301 5.6507 0.00000 302 5.8199 0.00000 303 5.9087 0.00000 304 5.9515 0.00000 305 6.0993 0.00000 306 6.1393 0.00000 307 6.1765 0.00000 308 6.2296 0.00000 309 6.2690 0.00000 310 6.3196 0.00000 311 6.3838 0.00000 312 6.4107 0.00000 313 6.4281 0.00000 314 6.4900 0.00000 315 6.5007 0.00000 316 6.5333 0.00000 317 6.5584 0.00000 318 6.6018 0.00000 319 6.6165 0.00000 320 6.6327 0.00000 321 6.6823 0.00000 322 6.7145 0.00000 323 6.7267 0.00000 324 6.7659 0.00000 325 6.7816 0.00000 326 6.8214 0.00000 327 6.8521 0.00000 328 6.8694 0.00000 329 6.8920 0.00000 330 6.9350 0.00000 331 6.9605 0.00000 332 6.9767 0.00000 333 6.9910 0.00000 334 7.0067 0.00000 335 7.0325 0.00000 336 7.0481 0.00000 337 7.0991 0.00000 338 7.1158 0.00000 339 7.1578 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 19.188 26.776 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002 26.776 37.369 -0.003 -0.002 -0.002 -0.006 -0.003 -0.003 -0.002 -0.003 4.280 -0.000 0.000 7.982 -0.000 0.000 -0.001 -0.002 -0.000 4.280 -0.000 -0.000 7.982 -0.000 -0.001 -0.002 0.000 -0.000 4.280 0.000 -0.000 7.982 -0.004 -0.006 7.982 -0.000 0.000 14.896 -0.001 0.000 -0.002 -0.003 -0.000 7.982 -0.000 -0.001 14.895 -0.001 -0.002 -0.003 0.000 -0.000 7.982 0.000 -0.001 14.896 total augmentation occupancy for first ion, spin component: 1 13.356 -7.077 0.195 0.004 0.075 -0.080 -0.004 -0.033 -7.077 3.881 -0.114 -0.001 -0.042 0.046 0.002 0.019 0.195 -0.114 5.979 0.059 -0.119 -1.967 -0.015 0.046 0.004 -0.001 0.059 6.440 0.021 -0.015 -2.147 -0.009 0.075 -0.042 -0.119 0.021 5.976 0.046 -0.009 -1.966 -0.080 0.046 -1.967 -0.015 0.046 0.667 0.005 -0.018 -0.004 0.002 -0.015 -2.147 -0.009 0.005 0.736 0.003 -0.033 0.019 0.046 -0.009 -1.966 -0.018 0.003 0.666 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 483.59719 483.59719 483.59719 Ewald 57648.63381 57462.17436-68975.22928 -18.74878 350.19825 -113.86932 Hartree 67708.42414 67252.70625-56812.69537 29.93635 374.66561 -49.84998 E(xc) -2610.93216 -2609.36237 -2610.72317 0.75624 -0.19585 -0.41849 Local ************************117883.51351 9.52333 -739.45668 129.70200 n-local -802.83518 -796.75814 -782.54115 -10.37242 -3.16239 0.28997 augment 336.22496 331.27813 329.96854 -0.08139 1.28158 2.05055 Kinetic 10545.06369 10465.06390 10442.53951 -2.58379 19.13308 31.96426 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.8650223 -25.5534659 -41.5702046 8.4295350 2.4636088 -0.1310199 in kB -12.1468912 -18.4046701 -29.9405922 6.0713021 1.7743937 -0.0943660 external PRESSURE = -20.1640512 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2224.50 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.490E+01 0.113E+02 0.737E+02 -.444E+01 -.103E+02 -.734E+02 -.455E+00 -.791E+00 -.117E+00 0.553E-02 0.809E-02 0.568E-01 0.234E+01 0.783E+01 0.232E+03 -.250E+01 -.762E+01 -.231E+03 0.863E-01 -.266E+00 -.397E+00 0.740E-03 0.526E-02 0.478E-01 0.436E+02 0.575E+02 -.455E+03 -.434E+02 -.586E+02 0.455E+03 -.236E+00 0.119E+01 -.195E+00 0.367E-02 0.186E-01 -.110E-01 0.230E+01 -.918E+01 0.508E+03 -.264E+01 0.118E+02 -.509E+03 0.317E+00 -.268E+01 0.138E+01 0.770E-02 -.850E-02 0.627E-02 0.189E+02 -.117E+01 -.758E+02 -.159E+02 0.236E+01 0.767E+02 -.311E+01 -.719E+00 -.145E+01 0.199E-01 0.761E-02 0.605E-01 0.819E+01 0.265E+00 0.375E+03 -.800E+01 -.933E-01 -.376E+03 -.197E+00 -.160E+00 0.204E+00 0.178E-03 0.591E-03 0.349E-01 -.543E+01 0.806E+01 -.209E+03 -.765E+00 -.501E+01 0.211E+03 0.601E+01 -.325E+01 -.129E+01 -.152E-01 0.259E-02 0.371E-01 -.105E+00 -.934E-01 0.746E+02 -.481E-01 -.978E-01 -.742E+02 0.297E-01 -.195E-01 -.748E-01 0.153E-02 -.115E-01 0.649E-01 -.279E+00 0.560E+01 0.228E+03 0.158E+00 -.524E+01 -.228E+03 0.913E-01 -.350E+00 -.344E+00 0.371E-03 -.569E-02 0.468E-01 0.313E+02 -.650E+02 -.442E+03 -.319E+02 0.640E+02 0.442E+03 0.543E+00 0.125E+01 -.114E+00 0.812E-02 -.111E-01 0.143E-01 0.308E+01 -.145E+02 0.509E+03 -.333E+01 0.171E+02 -.511E+03 0.248E+00 -.263E+01 0.153E+01 0.396E-02 -.672E-02 -.172E-02 0.107E+02 0.222E+01 -.104E+03 -.101E+02 -.275E+01 0.103E+03 -.178E+00 0.311E+00 0.860E+00 0.636E-02 -.343E-02 0.452E-01 0.665E+01 -.218E+01 0.374E+03 -.659E+01 0.216E+01 -.374E+03 -.755E-01 -.232E-01 0.296E+00 0.939E-03 0.421E-03 0.368E-01 0.641E+01 0.191E+02 -.270E+03 -.545E+01 -.183E+02 0.272E+03 -.982E+00 -.879E+00 -.129E+01 0.191E-02 -.683E-02 0.354E-01 -.409E+01 -.154E+01 0.816E+02 0.416E+01 0.111E+01 -.819E+02 -.364E-01 0.395E+00 0.171E+00 -.613E-02 0.627E-02 0.533E-01 -.650E+01 0.640E+01 0.227E+03 0.652E+01 -.610E+01 -.227E+03 0.660E-01 -.323E+00 0.154E+00 -.142E-02 0.470E-02 0.487E-01 -.440E+02 0.899E+02 -.491E+03 0.412E+02 -.858E+02 0.489E+03 0.268E+01 -.411E+01 0.235E+01 -.550E-02 0.115E-01 0.425E-02 -.585E+01 -.438E+01 0.511E+03 0.545E+01 0.715E+01 -.513E+03 0.436E+00 -.279E+01 0.149E+01 0.747E-04 -.704E-02 0.257E-03 0.884E+00 -.166E+02 -.641E+02 -.146E+01 0.178E+02 0.638E+02 0.308E+00 -.373E+00 0.139E+00 -.114E-01 -.334E-02 0.509E-01 -.128E+01 0.695E+00 0.381E+03 0.132E+01 -.681E+00 -.381E+03 -.140E-01 0.305E-01 -.421E+00 -.550E-02 -.145E-02 0.326E-01 -.101E+02 -.234E+02 -.228E+03 0.129E+02 0.232E+02 0.227E+03 -.282E+01 0.243E+00 0.166E+01 0.369E-02 0.261E-02 0.315E-01 -.298E+01 -.853E+01 0.751E+02 0.279E+01 0.756E+01 -.746E+02 0.126E+00 0.903E+00 -.290E+00 -.532E-02 -.242E-02 0.552E-01 -.177E-01 0.450E+01 0.233E+03 0.423E+00 -.425E+01 -.233E+03 -.321E+00 -.202E+00 0.157E+00 0.118E-02 -.440E-02 0.486E-01 -.394E+02 -.741E+02 -.467E+03 0.346E+02 0.752E+02 0.471E+03 0.476E+01 -.113E+01 -.425E+01 -.184E-01 -.182E-01 0.650E-02 -.658E+01 -.677E+01 0.512E+03 0.605E+01 0.955E+01 -.514E+03 0.575E+00 -.277E+01 0.151E+01 -.330E-03 -.100E-01 -.126E-02 -.399E+01 0.329E+01 -.103E+03 0.288E+01 -.485E+01 0.101E+03 0.140E+01 0.881E+00 0.228E+01 -.867E-02 0.113E-02 0.465E-01 -.267E+01 -.644E+01 0.385E+03 0.246E+01 0.607E+01 -.385E+03 0.211E+00 0.382E+00 -.156E+00 -.337E-02 -.395E-02 0.334E-01 -.275E+02 0.158E+02 -.281E+03 0.246E+02 -.165E+02 0.281E+03 0.291E+01 0.618E+00 0.105E+01 0.153E-02 -.576E-02 0.274E-01 -.255E+02 0.210E+02 -.549E+03 0.290E+02 -.207E+02 0.547E+03 -.351E+01 -.230E+00 0.243E+01 -.389E-03 0.951E-02 -.679E-02 -.114E+02 0.679E+02 -.567E+03 0.858E+01 -.667E+02 0.564E+03 0.291E+01 -.107E+01 0.271E+01 -.728E-02 0.205E-01 -.122E-01 0.200E+02 -.286E+02 -.565E+03 -.135E+02 0.259E+02 0.561E+03 -.641E+01 0.283E+01 0.391E+01 0.707E-02 0.759E-02 -.130E-01 0.764E+02 -.481E+02 0.903E+03 -.962E+02 0.411E+02 -.928E+03 0.198E+02 0.689E+01 0.254E+02 -.827E-02 0.277E-01 -.745E-01 0.521E+02 -.245E+02 -.116E+03 -.625E+02 0.367E+02 0.129E+03 0.102E+02 -.122E+02 -.130E+02 0.159E-01 0.994E-02 0.873E-01 0.108E+03 0.540E+01 0.458E+03 -.132E+03 -.712E+01 -.458E+03 0.240E+02 0.176E+01 -.482E+00 -.184E-02 0.849E-03 0.718E-01 0.861E+02 0.100E+03 -.341E+03 -.947E+02 -.110E+03 0.322E+03 0.852E+01 0.100E+02 0.185E+02 0.206E-03 0.379E-01 0.564E-01 -.380E+02 0.795E+02 0.863E+03 0.314E+02 -.109E+03 -.848E+03 0.656E+01 0.291E+02 -.146E+02 0.966E-02 0.756E-03 -.352E-01 -.615E+02 -.286E+02 0.705E+02 0.799E+02 0.382E+02 -.794E+02 -.184E+02 -.984E+01 0.861E+01 0.914E-02 0.179E-01 0.109E+00 -.857E+02 0.649E+01 0.448E+03 0.107E+03 -.906E+01 -.448E+03 -.211E+02 0.246E+01 -.294E+00 0.221E-02 0.843E-03 0.706E-01 0.338E+02 -.262E+02 -.613E+03 -.263E+02 0.128E+02 0.629E+03 -.756E+01 0.134E+02 -.166E+02 -.841E-02 0.339E-02 0.808E-02 0.168E+02 0.975E+02 0.709E+03 -.204E+02 -.120E+03 -.713E+03 0.372E+01 0.230E+02 0.415E+01 -.314E-02 -.144E-01 0.253E-01 0.618E+02 -.866E+01 -.893E+02 -.753E+02 0.600E+01 0.734E+02 0.133E+02 0.202E+01 0.167E+02 -.231E-01 0.408E-02 0.970E-01 0.167E+02 -.937E+02 0.641E+03 -.185E+02 0.115E+03 -.636E+03 0.171E+01 -.212E+02 -.466E+01 0.158E-01 0.866E-02 0.469E-01 0.497E+02 -.873E+02 -.325E+03 -.548E+02 0.104E+03 0.341E+03 0.501E+01 -.171E+02 -.169E+02 0.224E-01 -.168E-01 0.529E-01 -.212E+02 0.978E+02 0.160E+03 0.280E+02 -.119E+03 -.151E+03 -.676E+01 0.217E+02 -.921E+01 -.702E-03 0.644E-02 0.918E-01 0.818E+02 0.907E+02 -.860E+03 -.849E+02 -.742E+02 0.891E+03 0.306E+01 -.165E+02 -.306E+02 0.227E-01 0.120E-01 -.349E-01 -.255E+02 -.453E+02 0.303E+03 0.320E+02 0.585E+02 -.314E+03 -.659E+01 -.132E+02 0.104E+02 0.110E-01 0.865E-02 0.905E-01 -.583E+02 0.113E+03 -.944E+03 0.623E+02 -.120E+03 0.967E+03 -.396E+01 0.740E+01 -.226E+02 -.632E-02 0.238E-01 -.169E-01 0.896E+02 -.469E+02 0.892E+03 -.116E+03 0.425E+02 -.912E+03 0.262E+02 0.448E+01 0.202E+02 -.132E-01 0.438E-02 -.503E-01 0.731E+02 -.459E+02 -.695E+02 -.885E+02 0.550E+02 0.788E+02 0.151E+02 -.894E+01 -.996E+01 0.279E-01 -.170E-01 0.965E-01 0.103E+03 -.294E+00 0.456E+03 -.127E+03 -.117E+01 -.455E+03 0.241E+02 0.156E+01 -.676E+00 -.982E-03 -.109E-01 0.737E-01 -.668E+02 -.121E+02 -.433E+03 0.843E+02 0.232E-01 0.421E+03 -.175E+02 0.121E+02 0.116E+02 -.148E-01 -.242E-01 0.543E-01 -.460E+02 0.852E+02 0.861E+03 0.402E+02 -.114E+03 -.845E+03 0.584E+01 0.288E+02 -.161E+02 0.136E-01 -.253E-01 -.406E-01 -.510E+02 -.410E+02 0.587E+02 0.656E+02 0.516E+02 -.696E+02 -.146E+02 -.104E+02 0.107E+02 0.460E-02 -.147E-01 0.926E-01 -.892E+02 0.391E+01 0.447E+03 0.111E+03 -.564E+01 -.447E+03 -.219E+02 0.166E+01 -.426E+00 0.187E-02 0.855E-02 0.738E-01 -.664E+02 0.764E+02 -.700E+03 0.870E+02 -.846E+02 0.717E+03 -.206E+02 0.806E+01 -.167E+02 -.165E-01 0.964E-02 0.752E-02 0.100E+02 0.949E+02 0.694E+03 -.122E+02 -.118E+03 -.696E+03 0.227E+01 0.232E+02 0.224E+01 -.629E-02 -.260E-01 0.293E-01 0.473E+02 0.286E+02 -.142E+03 -.589E+02 -.323E+02 0.125E+03 0.119E+02 0.381E+01 0.169E+02 -.796E-02 0.212E-02 0.908E-01 0.183E+02 -.985E+02 0.647E+03 -.199E+02 0.120E+03 -.644E+03 0.159E+01 -.211E+02 -.400E+01 0.218E-01 0.932E-02 0.557E-01 0.599E+02 0.132E+02 -.404E+03 -.714E+02 -.117E+02 0.421E+03 0.115E+02 -.147E+01 -.168E+02 0.176E-01 -.381E-02 0.641E-01 -.353E+02 0.764E+02 0.131E+03 0.447E+02 -.956E+02 -.118E+03 -.930E+01 0.192E+02 -.134E+02 -.455E-02 -.106E-01 0.989E-01 -.411E+02 -.395E+02 0.345E+03 0.520E+02 0.500E+02 -.361E+03 -.109E+02 -.104E+02 0.157E+02 0.112E-01 -.689E-02 0.923E-01 -.107E+03 -.635E+02 -.932E+03 0.117E+03 0.706E+02 0.955E+03 -.995E+01 -.698E+01 -.233E+02 -.228E-01 -.579E-02 -.195E-01 0.687E+02 -.477E+02 0.909E+03 -.901E+02 0.411E+02 -.934E+03 0.214E+02 0.663E+01 0.246E+02 -.108E-01 0.129E-01 -.592E-01 0.526E+02 -.173E+02 -.117E+03 -.657E+02 0.311E+02 0.132E+03 0.132E+02 -.138E+02 -.146E+02 -.130E-01 0.112E-01 0.881E-01 0.600E+02 0.410E+02 0.545E+03 -.762E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.119E+02 -.108E-01 0.886E-03 0.620E-01 -.200E+02 0.112E+03 -.348E+03 0.999E+01 -.126E+03 0.329E+03 0.100E+02 0.147E+02 0.189E+02 -.125E-01 0.207E-01 0.463E-01 -.576E+02 0.824E+02 0.856E+03 0.543E+02 -.111E+03 -.839E+03 0.329E+01 0.289E+02 -.168E+02 -.176E-02 -.368E-02 -.319E-01 -.789E+02 -.453E+02 0.117E+03 0.970E+02 0.568E+02 -.131E+03 -.180E+02 -.115E+02 0.134E+02 -.100E-01 0.374E-02 0.937E-01 -.327E+02 0.437E+02 0.345E+03 0.399E+02 -.561E+02 -.329E+03 -.716E+01 0.123E+02 -.158E+02 0.177E-02 -.273E-02 0.838E-01 -.742E+02 -.108E+03 -.494E+03 0.840E+02 0.132E+03 0.488E+03 -.976E+01 -.239E+02 0.604E+01 0.133E-01 0.227E-02 0.276E-01 0.134E-01 0.701E+02 0.696E+03 0.415E+00 -.869E+02 -.700E+03 -.337E+00 0.168E+02 0.345E+01 -.571E-02 -.112E-01 0.333E-01 0.761E+01 0.624E+02 -.127E+03 -.118E+02 -.784E+02 0.113E+03 0.524E+01 0.157E+02 0.122E+02 0.320E-01 0.170E-01 0.756E-01 0.546E+01 -.823E+02 0.643E+03 -.827E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.510E+01 -.404E-02 0.955E-02 0.393E-01 -.107E+02 -.146E+03 -.320E+03 0.347E+01 0.167E+03 0.334E+03 0.728E+01 -.211E+02 -.138E+02 -.162E-01 -.760E-02 0.670E-01 -.314E+02 0.592E+02 0.147E+03 0.365E+02 -.743E+02 -.135E+03 -.524E+01 0.152E+02 -.120E+02 -.377E-02 0.424E-02 0.859E-01 0.985E+01 0.208E+03 -.909E+03 -.158E+02 -.230E+03 0.926E+03 0.588E+01 0.222E+02 -.163E+02 -.165E-01 0.285E-01 -.197E-01 -.146E+02 -.615E+02 0.291E+03 0.180E+02 0.778E+02 -.299E+03 -.336E+01 -.163E+02 0.884E+01 -.558E-02 0.579E-02 0.844E-01 0.739E+02 0.128E+03 -.997E+03 -.861E+02 -.131E+03 0.103E+04 0.121E+02 0.319E+01 -.298E+02 0.523E-02 0.295E-01 -.519E-01 0.707E+02 -.471E+02 0.905E+03 -.929E+02 0.412E+02 -.929E+03 0.222E+02 0.591E+01 0.238E+02 -.942E-02 0.563E-02 -.490E-01 0.454E+02 -.590E+02 -.110E+03 -.566E+02 0.712E+02 0.125E+03 0.110E+02 -.121E+02 -.156E+02 -.110E-01 -.120E-01 0.896E-01 0.623E+02 0.447E+02 0.564E+03 -.781E+02 -.567E+02 -.578E+03 0.159E+02 0.120E+02 0.138E+02 -.114E-01 -.153E-01 0.614E-01 -.236E+02 0.574E+01 -.493E+03 0.259E+02 -.211E+02 0.482E+03 -.226E+01 0.155E+02 0.105E+02 -.583E-02 -.184E-01 0.419E-01 -.551E+02 0.821E+02 0.857E+03 0.507E+02 -.111E+03 -.840E+03 0.438E+01 0.289E+02 -.167E+02 -.380E-02 -.211E-01 -.390E-01 -.607E+02 -.363E+02 0.812E+02 0.758E+02 0.483E+02 -.942E+02 -.151E+02 -.119E+02 0.127E+02 -.597E-02 -.409E-02 0.860E-01 -.509E+02 0.348E+02 0.359E+03 0.615E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 -.114E-02 0.297E-02 0.864E-01 -.105E+03 0.605E+02 -.651E+03 0.123E+03 -.688E+02 0.659E+03 -.179E+02 0.825E+01 -.807E+01 0.416E-02 0.330E-02 0.247E-01 0.451E+01 0.491E+02 0.702E+03 -.456E+01 -.641E+02 -.706E+03 0.160E+00 0.150E+02 0.365E+01 -.595E-02 -.285E-01 0.370E-01 0.440E+02 0.628E+02 -.182E+03 -.577E+02 -.769E+02 0.166E+03 0.130E+02 0.144E+02 0.172E+02 0.127E-01 -.966E-02 0.709E-01 0.114E+01 -.921E+02 0.655E+03 -.331E+01 0.113E+03 -.651E+03 0.208E+01 -.205E+02 -.412E+01 -.549E-02 0.138E-01 0.449E-01 0.235E+02 0.162E+02 -.389E+03 -.338E+02 -.998E+01 0.401E+03 0.103E+02 -.622E+01 -.124E+02 -.151E-01 -.289E-02 0.646E-01 -.364E+02 0.226E+02 0.127E+03 0.461E+02 -.301E+02 -.113E+03 -.974E+01 0.741E+01 -.146E+02 0.153E-02 -.678E-02 0.915E-01 0.255E+02 -.971E+02 -.631E+03 -.394E+02 0.945E+02 0.611E+03 0.141E+02 0.259E+01 0.196E+02 -.228E-01 -.964E-02 0.222E-01 -.232E+02 -.528E+02 0.302E+03 0.288E+02 0.659E+02 -.313E+03 -.566E+01 -.131E+02 0.112E+02 -.573E-02 -.386E-02 0.828E-01 0.886E+02 -.164E+03 -.804E+03 -.913E+02 0.174E+03 0.816E+03 0.310E+01 -.101E+02 -.130E+02 0.517E-02 -.254E-01 -.322E-01 0.165E+02 0.112E+03 -.930E+03 -.172E+02 -.116E+03 0.946E+03 0.774E+00 0.434E+01 -.161E+02 0.884E-02 0.380E-01 -.251E-01 -.233E+01 0.402E+01 -.486E+03 -.187E+02 0.198E+02 0.477E+03 0.210E+02 -.240E+02 0.834E+01 -.300E-01 0.107E-01 0.340E-01 -.889E+02 -.166E+03 -.945E+03 0.117E+03 0.159E+03 0.972E+03 -.277E+02 0.680E+01 -.272E+02 -.202E-01 -.331E-01 -.333E-01 -.894E+02 0.808E+01 -.922E+03 0.111E+03 0.231E+02 0.933E+03 -.217E+02 -.311E+02 -.105E+02 0.168E-01 0.138E-01 -.461E-01 0.993E+02 -.158E+03 -.719E+03 -.108E+03 0.184E+03 0.696E+03 0.842E+01 -.257E+02 0.230E+02 0.276E-01 -.376E-01 0.652E-02 -.975E+02 0.332E+02 -.922E+03 0.765E+02 -.445E+02 0.950E+03 0.210E+02 0.115E+02 -.283E+02 -.948E-02 0.142E-01 -.824E-01 0.159E+03 -.484E+02 -.876E+03 -.175E+03 0.123E+02 0.879E+03 0.156E+02 0.364E+02 -.224E+01 0.435E-01 -.146E-01 -.782E-01 -.121E+02 -.495E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 -.322E-02 -.571E-02 -.818E-02 -.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.205E-03 -.176E-02 -.552E-02 -.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.189E-02 0.377E-02 -.606E-02 -.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.274E-03 -.476E-02 -.558E-02 -.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 0.961E-04 0.518E-02 -.591E-02 -.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.236E-02 -.203E-02 -.354E-02 -.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 -.274E-03 0.148E-02 -.556E-02 -.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.213E-02 -.358E-02 -.545E-02 -.323E+02 0.418E+02 -.292E+02 0.379E+02 -.451E+02 0.249E+02 -.559E+01 0.331E+01 0.430E+01 -.183E-02 0.547E-03 0.548E-02 0.463E+02 0.550E+02 -.950E+02 -.522E+02 -.597E+02 0.916E+02 0.583E+01 0.468E+01 0.339E+01 0.124E-02 -.860E-03 -.278E-02 0.479E+02 -.761E+02 -.144E+03 -.528E+02 0.826E+02 0.143E+03 0.504E+01 -.649E+01 0.684E+00 -.361E-02 -.280E-02 -.513E-02 -.242E+02 0.754E+02 -.161E+03 0.266E+02 -.832E+02 0.161E+03 -.242E+01 0.777E+01 -.369E+00 0.379E-02 -.969E-03 -.742E-02 0.366E+02 -.170E+01 -.194E+03 -.413E+02 -.115E+01 0.200E+03 0.484E+01 0.279E+01 -.607E+01 0.474E-02 -.243E-02 -.494E-02 -.927E+02 -.167E+02 -.144E+03 0.101E+03 0.185E+02 0.143E+03 -.809E+01 -.184E+01 0.703E+00 -.124E-01 -.234E-02 -.106E-01 -.263E+02 -.581E+02 -.180E+03 0.308E+02 0.617E+02 0.186E+03 -.433E+01 -.376E+01 -.603E+01 0.520E-02 -.545E-02 -.156E-01 0.495E+02 -.838E+02 -.111E+03 -.528E+02 0.883E+02 0.106E+03 0.266E+01 -.456E+01 0.520E+01 0.404E-02 -.612E-02 -.116E-01 ----------------------------------------------------------------------------------------------- -.110E+03 -.884E+02 0.857E+02 0.142E-13 -.156E-12 -.426E-12 0.110E+03 0.884E+02 -.889E+02 -.524E-01 -.302E-01 0.323E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.22251 1.26131 9.04344 0.010923 0.130595 0.205432 3.61639 1.20186 7.19583 -0.070494 -0.050274 0.059113 2.94478 0.85582 14.26479 0.044637 0.104881 -0.157339 0.95336 3.86737 3.50655 -0.012201 -0.028907 0.098856 0.88511 3.71588 10.83686 -0.090338 0.472872 -0.515697 3.39957 3.60760 5.35624 -0.006533 0.011470 0.045981 3.34486 3.37804 12.55708 -0.200697 -0.192547 0.267311 1.23036 6.14443 8.94875 -0.122459 -0.222739 0.367853 3.67381 6.07690 7.18436 -0.029238 0.000881 0.179817 3.23778 5.75001 14.46028 -0.053374 0.141754 0.101749 1.08088 8.72505 3.43409 0.000233 -0.006167 0.090977 0.83505 8.52989 10.86021 0.430761 -0.222704 0.087365 3.47900 8.48857 5.35309 -0.009318 -0.039194 0.058479 3.35408 8.17310 12.63375 -0.014764 -0.087631 0.101046 6.06295 1.68164 9.06016 0.026327 -0.033939 -0.090325 8.44711 0.95776 7.22042 0.088844 -0.011479 0.022111 7.91069 1.20524 14.46129 -0.132396 0.004190 0.077538 5.78885 3.58967 3.47989 0.043053 -0.030333 0.107616 5.82152 4.13223 10.79981 -0.283552 0.832792 -0.131622 8.22723 3.38064 5.37634 0.025720 0.042779 0.046170 8.14636 3.44641 12.55634 -0.027015 -0.017672 0.037794 6.13485 6.60862 9.02305 -0.064824 -0.063183 0.231467 8.50944 5.88563 7.14719 0.084868 0.039790 0.156162 7.94381 6.40516 15.27344 -0.121439 -0.078911 0.086302 5.86005 8.46696 3.45793 0.044217 0.002548 0.128363 5.72428 9.00627 10.85230 0.287530 -0.678251 0.640263 8.32562 8.27961 5.30484 0.002214 -0.000250 0.029333 8.17291 8.34655 12.76517 -0.009361 -0.092214 0.193705 9.39813 3.77396 15.24426 -0.016260 0.107536 0.104332 5.25091 2.16316 15.23030 0.060798 0.145084 0.103463 5.51713 5.02035 16.55599 0.076645 0.129527 -0.037172 0.67119 0.16173 2.42132 -0.014343 -0.014756 -0.032059 0.76780 0.29346 10.27278 -0.110464 0.000461 -0.075910 2.91128 2.35946 6.28834 0.001086 0.037962 -0.029773 2.93766 1.81482 12.93525 0.007340 0.021290 -0.068521 1.47831 2.63152 2.52086 0.011325 0.021724 -0.031076 1.49556 2.70844 9.72226 -0.030049 -0.228200 -0.174213 4.04844 4.78404 6.27610 0.022178 -0.107054 -0.074236 3.47408 4.24579 13.92801 -0.020292 0.066665 0.052060 4.50654 3.02370 4.31286 0.056283 -0.021024 -0.052228 4.34341 3.66693 11.26079 -0.310278 -0.637652 0.959690 2.14386 4.25717 4.55451 -0.071473 0.025838 -0.046389 1.90900 3.96351 12.03108 -0.014992 -0.009551 -0.055826 2.57870 0.69806 8.34730 0.055959 -0.008043 -0.082511 1.46540 0.69905 14.92573 -0.073715 -0.007584 0.063833 0.11021 1.42344 7.87481 -0.073651 0.011700 -0.091861 8.73177 2.25356 15.43082 0.056723 0.046473 0.004436 0.46855 5.08377 2.57039 -0.002154 0.004224 -0.018551 0.66453 5.14960 10.10374 -0.276016 0.202654 -0.523961 2.97805 7.24526 6.28421 -0.016778 0.084390 -0.076446 3.72241 6.71214 13.22148 -0.012656 -0.021551 -0.114136 1.58928 7.44464 2.49881 0.009793 -0.021586 -0.027727 1.37728 7.59736 9.65529 -0.043797 0.106569 -0.047944 4.08337 9.68223 6.28579 0.020698 -0.061530 -0.044250 3.65475 9.20336 13.85526 -0.002491 -0.077844 -0.029942 4.61780 7.90053 4.34818 0.043340 0.004517 -0.038484 4.25961 8.49336 11.33067 0.288750 0.075628 -0.262755 2.24916 9.12422 4.50229 -0.054177 0.028171 -0.040076 1.80266 8.40424 12.17172 -0.011847 -0.005481 -0.033827 2.67365 5.63953 8.39714 0.095332 0.025437 -0.137376 0.25361 6.27231 7.66067 -0.048758 0.061694 -0.148923 8.98655 5.24157 15.91919 -0.023292 0.066377 -0.054584 5.41072 9.63904 2.44869 0.004394 -0.009069 -0.036181 5.58200 0.79556 10.34351 0.091048 -0.026310 0.186908 7.93904 1.91280 6.00913 -0.032879 0.052786 -0.025229 7.63450 1.95990 13.02983 0.020657 0.051510 -0.010325 6.31234 2.32119 2.53686 -0.016026 0.005373 -0.027128 6.39338 3.17739 9.61049 0.080018 -0.088157 0.130623 8.53974 4.34863 6.64330 -0.019281 -0.121516 -0.102287 8.97366 4.18031 13.72477 -0.002761 0.023145 -0.020368 9.47558 3.22251 4.35528 0.085014 -0.022989 -0.064531 9.19630 3.19497 11.41241 1.115521 -0.341561 -1.823226 6.95325 3.96298 4.55802 -0.076194 0.018319 -0.049599 6.85727 4.25344 12.05031 0.007708 0.024484 -0.017909 7.36775 0.96360 8.43014 -0.063224 0.016890 0.017605 6.49154 1.03328 15.28605 -0.056307 0.005175 -0.064151 4.92637 1.82554 7.91693 0.040783 0.008290 0.021543 3.82258 1.44558 15.52031 -0.028592 0.010778 -0.076630 5.37401 4.77851 2.47698 -0.009795 0.015172 -0.057327 5.70209 5.65574 10.26315 -0.192469 0.084230 -0.394729 8.02405 6.79255 5.89061 -0.039027 0.071008 -0.064438 8.13491 7.00164 13.72654 0.018876 0.048299 0.079240 6.35244 7.18407 2.51896 0.010472 0.001063 -0.031508 6.29235 8.10836 9.62738 0.001713 0.093868 -0.117435 8.64195 9.21814 6.59683 0.004669 -0.058875 -0.048700 8.60510 9.54087 13.92670 -0.010483 -0.031286 -0.046025 9.57290 8.14634 4.28435 0.095876 -0.021500 -0.053154 9.10077 8.08767 11.38626 -0.783915 0.406948 1.769130 7.05564 8.87635 4.48975 -0.092541 0.046453 -0.069722 6.73082 8.83775 12.16294 0.011275 0.019433 -0.014209 7.53745 6.07474 8.42896 0.000890 -0.015795 -0.069680 6.48869 5.68735 15.36190 0.177838 0.004835 0.029197 5.04257 6.65376 7.83014 -0.026226 0.017440 -0.110769 4.10620 5.80755 15.84434 0.457578 -0.138597 -0.298664 5.35653 3.40629 16.25157 0.071872 -0.030498 0.012858 5.26862 2.63710 13.64435 0.014642 -0.117596 0.083643 8.10248 7.60999 16.38879 0.003026 -0.055382 -0.117075 1.17575 3.57112 15.76707 0.052356 0.019836 0.016948 1.73404 6.31721 14.77404 -0.016098 0.050217 -0.078673 6.52925 4.95365 17.93593 -0.001137 0.300289 -0.453150 4.32447 5.70768 18.04057 -0.220544 0.239573 0.423145 0.97890 1.10553 2.51757 0.005082 -0.008568 -0.000656 1.91994 2.91559 1.70414 0.007789 -0.013924 0.009152 0.90863 5.97807 2.57133 0.005320 -0.000787 0.003950 2.02044 7.69333 1.66475 -0.000524 -0.009940 0.027204 5.74587 0.83143 2.53578 0.005351 -0.010737 -0.016839 6.68857 2.58671 1.68167 0.004673 -0.008745 0.010525 5.74850 5.70069 2.54215 0.013893 0.010445 0.003370 6.74205 7.43679 1.66582 0.011006 -0.016971 0.021308 5.98552 2.20655 13.12562 -0.030934 0.010198 -0.006335 0.78617 0.14351 14.50007 -0.082518 -0.045270 -0.019571 7.49672 8.36356 16.28045 0.076152 0.018144 0.009101 1.44560 2.63038 15.79772 0.022339 -0.014455 -0.016425 1.18160 5.96916 15.49616 0.180974 -0.063830 0.058133 7.46814 5.17073 17.82350 0.128151 -0.069168 -0.209072 4.82888 6.17328 18.73552 0.168764 -0.246834 0.012633 3.98605 6.35005 17.34983 -0.614340 -0.066067 0.322625 ----------------------------------------------------------------------------------- total drift: 0.082719 0.054406 0.045313 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -845.9157792447 eV energy without entropy= -845.9696641430 energy(sigma->0) = -845.93374088 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.632 0.990 0.506 2.127 4 0.627 0.983 0.504 2.113 5 0.625 0.999 0.532 2.155 6 0.619 0.975 0.509 2.103 7 0.607 0.934 0.479 2.020 8 0.620 0.983 0.518 2.121 9 0.619 0.979 0.513 2.111 10 0.624 0.978 0.502 2.105 11 0.627 0.984 0.505 2.116 12 0.620 0.980 0.515 2.115 13 0.619 0.975 0.509 2.102 14 0.623 0.987 0.517 2.127 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.124 17 0.620 0.951 0.475 2.046 18 0.629 0.983 0.501 2.112 19 0.622 0.987 0.519 2.129 20 0.617 0.982 0.520 2.119 21 0.636 1.033 0.558 2.228 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.618 0.933 0.457 2.009 25 0.629 0.983 0.501 2.113 26 0.616 0.966 0.503 2.085 27 0.617 0.981 0.519 2.117 28 0.599 0.891 0.431 1.921 29 0.624 0.960 0.477 2.061 30 0.624 0.968 0.489 2.081 31 0.589 0.864 0.420 1.872 32 1.238 2.972 0.009 4.219 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.227 35 1.236 2.977 0.006 4.219 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.240 38 1.232 2.995 0.005 4.233 39 1.236 3.009 0.006 4.251 40 1.235 2.990 0.006 4.230 41 1.233 2.983 0.005 4.221 42 1.234 2.991 0.005 4.230 43 1.238 3.009 0.006 4.253 44 1.235 2.991 0.006 4.232 45 1.239 2.974 0.010 4.223 46 1.230 3.005 0.005 4.240 47 1.237 2.963 0.006 4.206 48 1.239 2.972 0.009 4.220 49 1.232 3.001 0.005 4.237 50 1.235 2.988 0.006 4.228 51 1.235 2.989 0.006 4.230 52 1.238 2.971 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.990 0.007 4.238 56 1.235 2.990 0.006 4.231 57 1.232 3.002 0.005 4.239 58 1.234 2.992 0.005 4.231 59 1.233 2.992 0.005 4.230 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.241 2.947 0.006 4.194 63 1.239 2.971 0.009 4.220 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.236 66 1.243 2.991 0.007 4.240 67 1.238 2.972 0.010 4.220 68 1.236 2.989 0.006 4.231 69 1.233 3.001 0.005 4.239 70 1.242 2.998 0.007 4.247 71 1.230 3.005 0.005 4.240 72 1.233 3.023 0.006 4.262 73 1.232 2.995 0.005 4.233 74 1.238 2.999 0.006 4.243 75 1.232 3.004 0.005 4.242 76 1.240 2.952 0.006 4.198 77 1.231 3.005 0.005 4.241 78 1.244 2.972 0.008 4.224 79 1.239 2.973 0.009 4.221 80 1.234 3.001 0.006 4.241 81 1.235 2.994 0.006 4.235 82 1.229 2.965 0.004 4.199 83 1.238 2.972 0.010 4.220 84 1.233 2.999 0.006 4.238 85 1.232 2.999 0.005 4.236 86 1.234 2.948 0.005 4.186 87 1.229 3.008 0.004 4.241 88 1.238 2.958 0.006 4.202 89 1.233 2.994 0.005 4.232 90 1.229 2.981 0.004 4.215 91 1.231 3.008 0.005 4.244 92 1.240 2.972 0.006 4.218 93 1.231 3.007 0.005 4.242 94 1.238 2.965 0.005 4.209 95 1.229 2.995 0.005 4.229 96 1.246 2.980 0.010 4.236 97 1.245 2.949 0.011 4.204 98 1.246 2.959 0.011 4.215 99 1.240 2.965 0.010 4.215 100 1.248 2.936 0.010 4.194 101 1.255 2.953 0.015 4.222 102 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 0.155 112 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.157 115 0.154 0.006 0.000 0.161 116 0.153 0.006 0.000 0.158 117 0.140 0.006 0.000 0.147 -------------------------------------------------- tot 108.10 239.21 16.06 363.36 total amount of memory used by VASP MPI-rank0 426138. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12072. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1123.180 User time (sec): 867.358 System time (sec): 255.822 Elapsed time (sec): 1123.933 Maximum memory used (kb): 964092. Average memory used (kb): N/A Minor page faults: 388596 Major page faults: 0 Voluntary context switches: 34509