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 13:34:28 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 1.65 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 0.346 0.536- 39 1.63 43 1.64 35 1.66 41 1.67 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 99 1.63 94 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 0.838 0.539- 51 1.62 57 1.62 55 1.62 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 0.811 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 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.72 29 0.965 0.388 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 1.63 96 1.65 76 1.68 31 0.566 0.515 0.707- 95 1.65 92 1.67 100 1.72 94 1.77 101 2.01 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 0.356 0.436 0.594- 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 1.67 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- 14 1.62 3 1.62 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- 21 1.64 17 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 0.653- 17 1.65 30 1.68 77 0.506 0.187 0.338- 15 1.62 2 1.62 78 0.392 0.149 0.662- 30 1.63 3 1.65 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 0.595- 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 0.583 0.656- 24 1.62 31 1.67 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.422 0.597 0.676- 10 1.64 31 1.77 95 0.550 0.349 0.694- 30 1.61 31 1.65 96 0.541 0.270 0.582- 110 0.98 30 1.65 97 0.832 0.781 0.699- 112 0.97 24 1.65 98 0.121 0.367 0.673- 113 0.98 29 1.62 99 0.178 0.649 0.631- 114 0.98 10 1.63 100 0.672 0.509 0.765- 115 0.97 31 1.72 101 0.443 0.584 0.769- 117 0.98 116 0.98 31 2.01 102 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 0.080 0.015 0.619- 45 0.98 112 0.770 0.858 0.695- 97 0.97 113 0.148 0.270 0.674- 98 0.98 114 0.122 0.612 0.662- 99 0.98 115 0.768 0.531 0.760- 100 0.97 116 0.495 0.634 0.799- 101 0.98 117 0.407 0.652 0.742- 101 0.98 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 0.302093600 0.087940950 0.608742380 0.097837850 0.396884080 0.149675610 0.090833690 0.381338180 0.462566510 0.348877110 0.370226080 0.228628800 0.342974860 0.346298110 0.536075980 0.126263950 0.630565070 0.381973250 0.377020630 0.623635060 0.306661370 0.331888390 0.590492880 0.617109240 0.110924510 0.895398760 0.146582620 0.085695800 0.875370290 0.463563250 0.357028540 0.871129810 0.228494140 0.344257580 0.838415580 0.539340240 0.622203930 0.172576020 0.386729050 0.866874770 0.098288940 0.308200490 0.811452610 0.123863410 0.617382100 0.594074430 0.368386390 0.148537670 0.597427490 0.424065810 0.460984870 0.844310140 0.346934370 0.229486500 0.836104080 0.353721570 0.535944910 0.629582630 0.678201850 0.385145050 0.873272220 0.604005720 0.305074550 0.814776500 0.657354390 0.652162770 0.601381020 0.868912000 0.147600060 0.587447680 0.924258020 0.463225340 0.854407730 0.849685990 0.226434890 0.838715770 0.856460960 0.544985820 0.964509930 0.387641980 0.650721090 0.538832090 0.222491000 0.650163690 0.565962130 0.515223740 0.706572650 0.068880470 0.016597420 0.103352750 0.078795040 0.030116140 0.438489050 0.298766660 0.242137380 0.268415090 0.301282750 0.186070070 0.551901830 0.151710360 0.270056660 0.107601940 0.153480100 0.277950270 0.414990090 0.415466680 0.490956790 0.267892510 0.356128210 0.436038650 0.594478200 0.462478430 0.310303500 0.184092420 0.445737650 0.376314110 0.480661710 0.220011690 0.436887430 0.194407420 0.195840740 0.406671600 0.513530160 0.264636230 0.071637870 0.356300840 0.149850680 0.071762650 0.637252360 0.011309780 0.146078830 0.336132900 0.896287700 0.231291270 0.658728110 0.048084850 0.521716000 0.109715960 0.068196260 0.528471950 0.431273550 0.305619540 0.743536570 0.268238630 0.382089250 0.688572140 0.564256940 0.163098530 0.763997970 0.106660480 0.141341520 0.779670260 0.412131620 0.419051070 0.993628100 0.268306190 0.375282180 0.944137050 0.591329130 0.473896150 0.810783380 0.185600020 0.437137360 0.871621810 0.483644420 0.230817350 0.936363140 0.192178080 0.184934050 0.862319220 0.519547760 0.274380060 0.578750610 0.358428320 0.026026410 0.643688400 0.326992240 0.922140280 0.538232060 0.679564450 0.555269620 0.989196100 0.104521440 0.572846940 0.081643320 0.441507980 0.814734990 0.196299270 0.256496980 0.783389640 0.201446500 0.556158980 0.647796590 0.238209030 0.108284560 0.656113790 0.326076100 0.410219240 0.876381810 0.446273250 0.283566260 0.920918640 0.428943070 0.585788880 0.972420920 0.330706880 0.185903040 0.943760340 0.327880310 0.487133410 0.713569880 0.406696550 0.194557140 0.703694850 0.436615260 0.514370710 0.756106810 0.098888730 0.359836870 0.665850260 0.106493770 0.652531730 0.505562790 0.187344010 0.337930610 0.392242430 0.148580590 0.662486880 0.551502030 0.490389150 0.105728730 0.585170850 0.580413760 0.438077880 0.823459700 0.697077910 0.251438030 0.834918570 0.718709490 0.586068860 0.651912480 0.737256710 0.107520710 0.645745510 0.832111690 0.410940420 0.886870190 0.946000990 0.281582690 0.882733220 0.978937070 0.594515600 0.982408670 0.836009010 0.182875660 0.933956330 0.829988440 0.486017190 0.724076780 0.910925840 0.191642820 0.690626330 0.907030770 0.519171930 0.773522520 0.623413830 0.359786520 0.666281440 0.583456680 0.656105670 0.517488120 0.682834440 0.334225970 0.421792510 0.596634160 0.675994410 0.550104640 0.349404020 0.693900170 0.540625080 0.270396630 0.582447460 0.831862980 0.781027040 0.699452120 0.120683680 0.366609120 0.673030160 0.178187390 0.648748310 0.630625940 0.671699540 0.509144050 0.765428770 0.442838950 0.584193400 0.769333920 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 0.614167850 0.226348880 0.560252730 0.080422650 0.014597690 0.618880890 0.769669910 0.858412290 0.694936050 0.148381710 0.270001520 0.674279440 0.122092210 0.612171200 0.661631700 0.768352220 0.530590440 0.760251440 0.495273950 0.633902430 0.798631350 0.406796390 0.651736600 0.742255970 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 0.30209360 0.08794095 0.60874238 0.09783785 0.39688408 0.14967561 0.09083369 0.38133818 0.46256651 0.34887711 0.37022608 0.22862880 0.34297486 0.34629811 0.53607598 0.12626395 0.63056507 0.38197325 0.37702063 0.62363506 0.30666137 0.33188839 0.59049288 0.61710924 0.11092451 0.89539876 0.14658262 0.08569580 0.87537029 0.46356325 0.35702854 0.87112981 0.22849414 0.34425758 0.83841558 0.53934024 0.62220393 0.17257602 0.38672905 0.86687477 0.09828894 0.30820049 0.81145261 0.12386341 0.61738210 0.59407443 0.36838639 0.14853767 0.59742749 0.42406581 0.46098487 0.84431014 0.34693437 0.22948650 0.83610408 0.35372157 0.53594491 0.62958263 0.67820185 0.38514505 0.87327222 0.60400572 0.30507455 0.81477650 0.65735439 0.65216277 0.60138102 0.86891200 0.14760006 0.58744768 0.92425802 0.46322534 0.85440773 0.84968599 0.22643489 0.83871577 0.85646096 0.54498582 0.96450993 0.38764198 0.65072109 0.53883209 0.22249100 0.65016369 0.56596213 0.51522374 0.70657265 0.06888047 0.01659742 0.10335275 0.07879504 0.03011614 0.43848905 0.29876666 0.24213738 0.26841509 0.30128275 0.18607007 0.55190183 0.15171036 0.27005666 0.10760194 0.15348010 0.27795027 0.41499009 0.41546668 0.49095679 0.26789251 0.35612821 0.43603865 0.59447820 0.46247843 0.31030350 0.18409242 0.44573765 0.37631411 0.48066171 0.22001169 0.43688743 0.19440742 0.19584074 0.40667160 0.51353016 0.26463623 0.07163787 0.35630084 0.14985068 0.07176265 0.63725236 0.01130978 0.14607883 0.33613290 0.89628770 0.23129127 0.65872811 0.04808485 0.52171600 0.10971596 0.06819626 0.52847195 0.43127355 0.30561954 0.74353657 0.26823863 0.38208925 0.68857214 0.56425694 0.16309853 0.76399797 0.10666048 0.14134152 0.77967026 0.41213162 0.41905107 0.99362810 0.26830619 0.37528218 0.94413705 0.59132913 0.47389615 0.81078338 0.18560002 0.43713736 0.87162181 0.48364442 0.23081735 0.93636314 0.19217808 0.18493405 0.86231922 0.51954776 0.27438006 0.57875061 0.35842832 0.02602641 0.64368840 0.32699224 0.92214028 0.53823206 0.67956445 0.55526962 0.98919610 0.10452144 0.57284694 0.08164332 0.44150798 0.81473499 0.19629927 0.25649698 0.78338964 0.20144650 0.55615898 0.64779659 0.23820903 0.10828456 0.65611379 0.32607610 0.41021924 0.87638181 0.44627325 0.28356626 0.92091864 0.42894307 0.58578888 0.97242092 0.33070688 0.18590304 0.94376034 0.32788031 0.48713341 0.71356988 0.40669655 0.19455714 0.70369485 0.43661526 0.51437071 0.75610681 0.09888873 0.35983687 0.66585026 0.10649377 0.65253173 0.50556279 0.18734401 0.33793061 0.39224243 0.14858059 0.66248688 0.55150203 0.49038915 0.10572873 0.58517085 0.58041376 0.43807788 0.82345970 0.69707791 0.25143803 0.83491857 0.71870949 0.58606886 0.65191248 0.73725671 0.10752071 0.64574551 0.83211169 0.41094042 0.88687019 0.94600099 0.28158269 0.88273322 0.97893707 0.59451560 0.98240867 0.83600901 0.18287566 0.93395633 0.82998844 0.48601719 0.72407678 0.91092584 0.19164282 0.69062633 0.90703077 0.51917193 0.77352252 0.62341383 0.35978652 0.66628144 0.58345668 0.65610567 0.51748812 0.68283444 0.33422597 0.42179251 0.59663416 0.67599441 0.55010464 0.34940402 0.69390017 0.54062508 0.27039663 0.58244746 0.83186298 0.78102704 0.69945212 0.12068368 0.36660912 0.67303016 0.17818739 0.64874831 0.63062594 0.67169954 0.50914405 0.76542877 0.44283895 0.58419340 0.76933392 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 0.61416785 0.22634888 0.56025273 0.08042265 0.01459769 0.61888089 0.76966991 0.85841229 0.69493605 0.14838171 0.27000152 0.67427944 0.12209221 0.61217120 0.66163170 0.76835222 0.53059044 0.76025144 0.49527395 0.63390243 0.79863135 0.40679639 0.65173660 0.74225597 position of ions in cartesian coordinates (Angst): 1.22250913 1.26131072 9.04343871 3.61638795 1.20185624 7.19583206 2.94369671 0.85692476 14.26142168 0.95336332 3.86736548 3.50655229 0.88511254 3.71588125 10.83686017 3.39957020 3.60760140 5.35624237 3.34205679 3.37443960 12.55901652 1.23035633 6.14442782 8.94874707 3.67380967 6.07689959 7.18436444 3.23402668 5.75395158 14.45743780 1.08088392 8.72505205 3.43409071 0.83504730 8.52988822 10.86021148 3.47900034 8.48856763 5.35308759 3.35455602 8.16978970 12.63549055 6.06295420 1.68163596 9.06016443 8.44710516 0.95775888 7.22042246 7.90705390 1.20696470 14.46383028 5.78885135 3.58967487 3.47989300 5.82152464 4.13223295 10.79980602 8.22722818 3.38063952 5.37633629 8.14726571 3.44677617 12.55594585 6.13485461 6.60861585 9.02305498 8.50944396 5.88562502 7.14718893 7.93944294 6.40547153 15.27866068 5.86004910 8.46695658 3.45792697 5.72427818 9.00626591 10.85229503 8.32562233 8.27961219 5.30484414 8.17271485 8.34562966 12.76775340 9.39849340 3.77730750 15.24488547 5.25055231 2.16802350 15.23182688 5.51491610 5.02050499 16.55335794 0.67119334 0.16173057 2.42131515 0.76780408 0.29346131 10.27278115 2.91127794 2.35946411 6.28834284 2.93579553 1.81312630 12.92977946 1.47831430 2.63151851 2.52086382 1.49555921 2.70843637 9.72225503 4.04844028 4.78404007 6.27610000 3.47022724 4.24890014 13.92724504 4.50653782 3.02369660 4.31285831 4.34341030 3.66692511 11.26078873 2.14386431 4.25717092 4.55451483 1.90833484 3.96273821 12.03082026 2.57870011 0.69806233 8.34730206 1.46019298 0.69927823 14.92934437 0.11020612 1.42343886 7.87481402 8.73371416 2.25377615 15.43247137 0.46855417 5.08376765 2.57039040 0.66452618 5.14959979 10.10373872 2.97805460 7.24525827 6.28420879 3.72319992 6.70966728 13.21923103 1.58928427 7.44464070 2.49880759 1.37727700 7.59735651 9.65528771 4.08336772 9.68223017 6.28579156 3.65686965 9.19997354 13.85346963 4.61779573 7.90053271 4.34817788 4.25960632 8.49336184 11.33066671 2.24915812 9.12422207 4.50228656 1.80205656 8.40271442 12.17179867 2.67364711 5.63953114 8.39714398 0.25360967 6.27230575 7.66066956 8.98562997 5.24470543 15.92061847 5.41072486 9.63904334 2.44869485 5.58200389 0.79555864 10.34350767 7.93903846 1.91280290 6.00912917 7.63359934 1.96295916 13.02951461 6.31233727 2.32118502 2.53685602 6.39338273 3.17738986 9.61048508 8.53974480 4.34862936 6.64329960 8.97372592 4.17975854 13.72367443 9.47558062 3.22251366 4.35527693 9.19630276 3.19497066 11.41240565 6.95325325 3.96298133 4.55802242 6.85702780 4.25451881 12.05051240 7.36774671 0.96360343 8.43014304 6.48825801 1.03770937 15.28730456 4.92636561 1.82553998 7.91693019 3.82213576 1.44781681 15.52053063 5.37401226 4.77850880 2.47697885 5.70209202 5.65573741 10.26314839 8.02405482 6.79255022 5.89060971 8.13571372 7.00333526 13.73023371 6.35244382 7.18406530 2.51896079 6.29235089 8.10836258 9.62738066 8.64194693 9.21813637 6.59682915 8.60163497 9.53907607 13.92812123 9.57290445 8.14633932 4.28435244 9.10076935 8.08767296 11.38625520 7.05563585 8.87635288 4.48974666 6.72968396 8.83839807 12.16299384 7.53745096 6.07474385 8.42896346 6.49245956 5.68538860 15.37103368 5.04256984 6.65375729 7.83013907 4.11008119 5.81379418 15.83698072 5.36039565 3.40470458 16.25647113 5.26802378 2.63483129 13.64539271 8.10593907 7.61057741 16.38654044 1.17598040 3.57235658 15.76753522 1.73631495 6.32161113 14.77410272 6.54525526 4.96126255 17.93222029 4.31516444 5.69256743 18.02370889 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 5.98464806 2.20561592 13.12542168 0.78366404 0.14224456 14.49894345 7.49990990 8.36464405 16.28073940 1.44587886 2.63098121 15.79680295 1.18970556 5.96519207 15.50049575 7.48706990 5.17024304 17.81092746 4.82610786 6.17694813 18.71007971 3.96395420 6.35072999 17.38933534 -------------------------------------------------------------------------------------------------------- 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 426136. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12070. 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 1362 (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) : 0.4227955E+04 (-0.2387603E+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 = 46138.87455214 -Hartree energ DENC = -76246.19442274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.32290278 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01313264 eigenvalues EBANDS = -1938.12138745 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.95469377 eV energy without entropy = 4227.94156114 energy(sigma->0) = 4227.95031623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4656293E+04 (-0.4560855E+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 = 46138.87455214 -Hartree energ DENC = -76246.19442274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.32290278 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01688697 eigenvalues EBANDS = -6594.41859364 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.33875809 eV energy without entropy = -428.35564506 energy(sigma->0) = -428.34438708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5139209E+03 (-0.5116571E+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 = 46138.87455214 -Hartree energ DENC = -76246.19442274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.32290278 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01693122 eigenvalues EBANDS = -7108.33957344 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.25969364 eV energy without entropy = -942.27662486 energy(sigma->0) = -942.26533738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1230980E+02 (-0.1226295E+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 = 46138.87455214 -Hartree energ DENC = -76246.19442274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.32290278 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01630348 eigenvalues EBANDS = -7120.64874173 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.56948967 eV energy without entropy = -954.58579315 energy(sigma->0) = -954.57492417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4055490E+00 (-0.4050253E+00) number of electron 559.9999999 magnetization augmentation part 51.8881663 magnetization Broyden mixing: rms(total) = 0.81109E+01 rms(broyden)= 0.81053E+01 rms(prec ) = 0.84231E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -76246.19442274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.32290278 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01615298 eigenvalues EBANDS = -7121.05414027 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.97503871 eV energy without entropy = -954.99119169 energy(sigma->0) = -954.98042304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080327E+03 (-0.4698215E+02) number of electron 560.0000001 magnetization augmentation part 42.2523138 magnetization Broyden mixing: rms(total) = 0.37465E+01 rms(broyden)= 0.37442E+01 rms(prec ) = 0.37799E+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 = 46138.87455214 -Hartree energ DENC = -77562.56368626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.07271107 PAW double counting = 45827.52949649 -45430.85188995 entropy T*S EENTRO = 0.01534600 eigenvalues EBANDS = -5756.73603554 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.94233506 eV energy without entropy = -846.95768106 energy(sigma->0) = -846.94745039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.5071228E+00 (-0.1461638E+01) number of electron 560.0000001 magnetization augmentation part 41.5643456 magnetization Broyden mixing: rms(total) = 0.14567E+01 rms(broyden)= 0.14565E+01 rms(prec ) = 0.14858E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2769 1.2769 1.2769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -77783.18756361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.19778029 PAW double counting = 65346.13852880 -64949.12696988 entropy T*S EENTRO = 0.02104939 eigenvalues EBANDS = -5547.06976039 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43521226 eV energy without entropy = -846.45626165 energy(sigma->0) = -846.44222873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.3910353E+00 (-0.1006454E+00) number of electron 560.0000002 magnetization augmentation part 41.7815610 magnetization Broyden mixing: rms(total) = 0.59823E+00 rms(broyden)= 0.59818E+00 rms(prec ) = 0.61702E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5460 1.0822 1.0822 2.4735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -77892.93282600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.11463647 PAW double counting = 75236.77751312 -74839.80425920 entropy T*S EENTRO = 0.03955359 eigenvalues EBANDS = -5440.83051812 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.04417700 eV energy without entropy = -846.08373059 energy(sigma->0) = -846.05736153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3237 total energy-change (2. order) : 0.7881308E-01 (-0.4829636E-01) number of electron 560.0000000 magnetization augmentation part 41.7043444 magnetization Broyden mixing: rms(total) = 0.97354E-01 rms(broyden)= 0.97187E-01 rms(prec ) = 0.11254E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4011 2.5244 1.1213 1.1213 0.8374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78029.84477776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.95163699 PAW double counting = 82942.92882123 -82546.50569959 entropy T*S EENTRO = 0.01800394 eigenvalues EBANDS = -5309.10507187 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.96536392 eV energy without entropy = -845.98336785 energy(sigma->0) = -845.97136523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) : 0.1950997E-01 (-0.7310577E-02) number of electron 560.0000000 magnetization augmentation part 41.6787388 magnetization Broyden mixing: rms(total) = 0.97877E-01 rms(broyden)= 0.97636E-01 rms(prec ) = 0.11370E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2177 2.5365 1.1245 1.1245 0.6515 0.6515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78053.59975908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.46545122 PAW double counting = 82845.37418446 -82448.93159559 entropy T*S EENTRO = 0.04385411 eigenvalues EBANDS = -5285.88971221 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.94585395 eV energy without entropy = -845.98970806 energy(sigma->0) = -845.96047198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.9960102E-02 (-0.2895239E-02) number of electron 560.0000002 magnetization augmentation part 41.6806154 magnetization Broyden mixing: rms(total) = 0.86078E-01 rms(broyden)= 0.85324E-01 rms(prec ) = 0.98069E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2120 2.5446 1.6785 1.0350 1.0350 0.4893 0.4893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78062.19493281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.53470041 PAW double counting = 82773.23240055 -82376.75743855 entropy T*S EENTRO = 0.06308917 eigenvalues EBANDS = -5277.40543575 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.93589384 eV energy without entropy = -845.99898302 energy(sigma->0) = -845.95692357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3678 total energy-change (2. order) : 0.8694786E-02 (-0.1930891E-02) number of electron 560.0000000 magnetization augmentation part 41.6744512 magnetization Broyden mixing: rms(total) = 0.76363E-01 rms(broyden)= 0.75617E-01 rms(prec ) = 0.90775E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2143 2.5357 2.0515 1.0344 1.0344 0.7360 0.7360 0.3721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78080.82021465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76505048 PAW double counting = 82441.73985561 -82045.20461581 entropy T*S EENTRO = 0.06486289 eigenvalues EBANDS = -5259.06386071 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92719906 eV energy without entropy = -845.99206195 energy(sigma->0) = -845.94882002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1377068E-01 (-0.1258553E-02) number of electron 559.9999998 magnetization augmentation part 41.6746461 magnetization Broyden mixing: rms(total) = 0.88602E-01 rms(broyden)= 0.87880E-01 rms(prec ) = 0.10522E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0693 2.5380 2.0773 1.0370 1.0370 0.7106 0.7106 0.3754 0.0683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78097.35661166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85495184 PAW double counting = 82242.01552683 -81845.42495362 entropy T*S EENTRO = 0.10335712 eigenvalues EBANDS = -5242.69742203 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91342838 eV energy without entropy = -846.01678550 energy(sigma->0) = -845.94788075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3021 total energy-change (2. order) : 0.4067612E-02 (-0.8435828E-03) number of electron 559.9999998 magnetization augmentation part 41.6741286 magnetization Broyden mixing: rms(total) = 0.72259E-01 rms(broyden)= 0.72246E-01 rms(prec ) = 0.89560E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9965 2.5342 2.0898 1.0397 1.0397 0.7488 0.7488 0.3507 0.2085 0.2085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78097.33467610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85895824 PAW double counting = 82239.26225991 -81842.66960105 entropy T*S EENTRO = 0.10550683 eigenvalues EBANDS = -5242.72353173 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.90936077 eV energy without entropy = -846.01486760 energy(sigma->0) = -845.94452971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.3423090E-03 (-0.4450604E-04) number of electron 559.9999998 magnetization augmentation part 41.6743914 magnetization Broyden mixing: rms(total) = 0.70815E-01 rms(broyden)= 0.70814E-01 rms(prec ) = 0.88342E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9043 2.5332 2.0859 1.0400 1.0400 0.7391 0.7391 0.3491 0.2239 0.2239 0.0687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78097.34079814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85891927 PAW double counting = 82239.58953937 -81842.99683757 entropy T*S EENTRO = 0.10588286 eigenvalues EBANDS = -5242.71744738 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.90901846 eV energy without entropy = -846.01490132 energy(sigma->0) = -845.94431275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2049 total energy-change (2. order) : 0.3655886E-03 (-0.9578836E-06) number of electron 559.9999998 magnetization augmentation part 41.6743304 magnetization Broyden mixing: rms(total) = 0.70316E-01 rms(broyden)= 0.70316E-01 rms(prec ) = 0.87902E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9522 2.5476 2.2110 0.8110 1.0444 1.0444 0.7387 0.7387 0.4568 0.3003 0.2906 0.2906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78097.25204543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85904839 PAW double counting = 82240.44968320 -81843.85728941 entropy T*S EENTRO = 0.10628235 eigenvalues EBANDS = -5242.80605510 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.90865287 eV energy without entropy = -846.01493522 energy(sigma->0) = -845.94408032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 4371 total energy-change (2. order) :-0.9110111E-02 ( 0.5230795E-03) number of electron 559.9999999 magnetization augmentation part 41.6766236 magnetization Broyden mixing: rms(total) = 0.67544E-01 rms(broyden)= 0.67386E-01 rms(prec ) = 0.79328E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9863 2.5886 2.4378 0.9373 1.0822 1.0822 0.9048 0.6601 0.5950 0.5950 0.3437 0.3047 0.3047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78103.06185855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87497069 PAW double counting = 82188.11398799 -81791.50217202 entropy T*S EENTRO = 0.07368880 eigenvalues EBANDS = -5237.00810302 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91776298 eV energy without entropy = -845.99145178 energy(sigma->0) = -845.94232591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3030 total energy-change (2. order) : 0.1232090E-02 (-0.1264676E-02) number of electron 560.0000000 magnetization augmentation part 41.6791527 magnetization Broyden mixing: rms(total) = 0.61236E-01 rms(broyden)= 0.61185E-01 rms(prec ) = 0.71621E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0112 2.6814 2.5081 0.9834 1.1104 1.1104 0.9483 0.8030 0.8030 0.6354 0.6354 0.3335 0.2969 0.2969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78114.05629631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.93833715 PAW double counting = 82121.46529791 -81724.82195640 entropy T*S EENTRO = 0.06874064 eigenvalues EBANDS = -5226.10237701 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91653089 eV energy without entropy = -845.98527153 energy(sigma->0) = -845.93944444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3426 total energy-change (2. order) : 0.8391737E-03 (-0.5795646E-03) number of electron 560.0000001 magnetization augmentation part 41.6783976 magnetization Broyden mixing: rms(total) = 0.43421E-01 rms(broyden)= 0.43280E-01 rms(prec ) = 0.49913E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0259 2.7969 2.5040 0.9907 0.8826 0.8826 1.1601 1.1601 0.9834 0.7155 0.7155 0.6378 0.3365 0.2982 0.2982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78123.40754164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98684425 PAW double counting = 82121.25948627 -81724.60313144 entropy T*S EENTRO = 0.06276520 eigenvalues EBANDS = -5216.80583749 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91569172 eV energy without entropy = -845.97845691 energy(sigma->0) = -845.93661345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.1078822E-02 (-0.5360941E-03) number of electron 560.0000001 magnetization augmentation part 41.6796714 magnetization Broyden mixing: rms(total) = 0.22323E-01 rms(broyden)= 0.22083E-01 rms(prec ) = 0.26221E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0538 2.9561 2.5074 1.0016 1.4763 0.9998 0.9998 1.0320 1.0320 0.7411 0.7411 0.6940 0.6940 0.3361 0.2981 0.2981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78131.11475376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01048958 PAW double counting = 82145.06445092 -81748.39962489 entropy T*S EENTRO = 0.05915926 eigenvalues EBANDS = -5209.12821477 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91677054 eV energy without entropy = -845.97592980 energy(sigma->0) = -845.93649029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3435 total energy-change (2. order) :-0.4689243E-02 (-0.3751510E-03) number of electron 560.0000001 magnetization augmentation part 41.6810940 magnetization Broyden mixing: rms(total) = 0.29183E-01 rms(broyden)= 0.29082E-01 rms(prec ) = 0.31650E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1073 2.8608 2.5138 1.0079 1.7153 1.7153 1.0547 0.9950 0.9950 0.7914 0.7914 0.8395 0.8395 0.6651 0.3361 0.2981 0.2981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78140.17616917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02681098 PAW double counting = 82172.87503826 -81776.20703952 entropy T*S EENTRO = 0.05468910 eigenvalues EBANDS = -5200.08651258 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92145978 eV energy without entropy = -845.97614889 energy(sigma->0) = -845.93968948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3633 total energy-change (2. order) :-0.6480713E-02 (-0.3580101E-03) number of electron 560.0000001 magnetization augmentation part 41.6808923 magnetization Broyden mixing: rms(total) = 0.44926E-01 rms(broyden)= 0.44920E-01 rms(prec ) = 0.46968E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1487 3.1012 2.5240 2.1212 2.1212 1.0096 0.9188 0.9188 1.0585 1.0585 0.7558 0.7558 0.7852 0.7852 0.6812 0.3361 0.2981 0.2981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78148.54679519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04239002 PAW double counting = 82190.26680023 -81793.60501139 entropy T*S EENTRO = 0.05178870 eigenvalues EBANDS = -5191.72883599 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92794050 eV energy without entropy = -845.97972919 energy(sigma->0) = -845.94520339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3624 total energy-change (2. order) :-0.3902905E-02 (-0.2817518E-03) number of electron 560.0000001 magnetization augmentation part 41.6802250 magnetization Broyden mixing: rms(total) = 0.48559E-01 rms(broyden)= 0.48557E-01 rms(prec ) = 0.50935E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1308 3.0889 2.5356 2.1931 2.1931 1.0103 0.9766 0.9766 1.0629 1.0629 0.7256 0.7256 0.7154 0.7154 0.7199 0.7199 0.3361 0.2981 0.2981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78152.55873374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05222510 PAW double counting = 82184.20293434 -81787.54207782 entropy T*S EENTRO = 0.05066808 eigenvalues EBANDS = -5187.72858249 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.93184340 eV energy without entropy = -845.98251148 energy(sigma->0) = -845.94873276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.1382870E-02 (-0.4913347E-03) number of electron 560.0000001 magnetization augmentation part 41.6793454 magnetization Broyden mixing: rms(total) = 0.47161E-01 rms(broyden)= 0.47160E-01 rms(prec ) = 0.49908E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0834 3.0702 2.5313 2.2187 2.2187 1.0103 0.9977 0.9977 1.0608 1.0608 0.7324 0.7324 0.7585 0.7585 0.7214 0.7214 0.3361 0.2981 0.2981 0.0612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78152.97708370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05156925 PAW double counting = 82181.43118100 -81784.77020478 entropy T*S EENTRO = 0.05034219 eigenvalues EBANDS = -5187.31075336 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.93322627 eV energy without entropy = -845.98356846 energy(sigma->0) = -845.95000700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.4248042E-03 (-0.1223406E-03) number of electron 560.0000001 magnetization augmentation part 41.6794257 magnetization Broyden mixing: rms(total) = 0.44789E-01 rms(broyden)= 0.44789E-01 rms(prec ) = 0.47593E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0898 3.1514 2.5920 2.2732 2.2732 1.0097 1.0074 1.0074 1.0616 1.0616 0.7242 0.7242 0.7828 0.6808 0.6808 0.6578 0.6578 0.3361 0.2981 0.2981 0.5189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78153.15641681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05328232 PAW double counting = 82180.29320188 -81783.63336665 entropy T*S EENTRO = 0.05022612 eigenvalues EBANDS = -5187.13230107 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.93365107 eV energy without entropy = -845.98387719 energy(sigma->0) = -845.95039311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.6851033E-03 (-0.1889486E-04) number of electron 560.0000001 magnetization augmentation part 41.6787160 magnetization Broyden mixing: rms(total) = 0.45783E-01 rms(broyden)= 0.45782E-01 rms(prec ) = 0.48633E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1142 3.1158 2.5952 2.4119 2.4119 1.1093 1.0213 1.0185 1.0185 1.0640 1.0640 0.8426 0.7354 0.7354 0.7338 0.7338 0.6673 0.2981 0.2981 0.3361 0.5942 0.5942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78154.17157945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05877281 PAW double counting = 82177.57685208 -81780.92017978 entropy T*S EENTRO = 0.05046656 eigenvalues EBANDS = -5186.12039153 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.93433618 eV energy without entropy = -845.98480273 energy(sigma->0) = -845.95115836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 4245 total energy-change (2. order) : 0.1513756E-02 (-0.4092943E-04) number of electron 560.0000001 magnetization augmentation part 41.6780776 magnetization Broyden mixing: rms(total) = 0.43954E-01 rms(broyden)= 0.43952E-01 rms(prec ) = 0.46413E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2189 2.8995 3.6660 2.5799 2.3229 2.3229 1.0127 1.0632 1.0632 1.0522 1.0522 0.7838 0.7838 0.7420 0.7420 0.7851 0.7851 0.7532 0.7532 0.7202 0.3361 0.2981 0.2981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78154.60735458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.07380923 PAW double counting = 82158.21916411 -81761.57287049 entropy T*S EENTRO = 0.05116786 eigenvalues EBANDS = -5185.68846169 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.93282242 eV energy without entropy = -845.98399028 energy(sigma->0) = -845.94987837 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 4515 total energy-change (2. order) : 0.4866465E-02 (-0.4122594E-03) number of electron 560.0000001 magnetization augmentation part 41.6762066 magnetization Broyden mixing: rms(total) = 0.38504E-01 rms(broyden)= 0.38489E-01 rms(prec ) = 0.40672E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1870 3.0991 3.7253 2.5780 2.2617 2.2617 1.0126 1.0636 1.0636 0.7917 0.7917 1.0539 1.0539 0.7469 0.7469 0.7736 0.7736 0.7779 0.6859 0.6859 0.2981 0.2981 0.3361 0.4220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78153.91061340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.11462478 PAW double counting = 82127.16760322 -81730.53897660 entropy T*S EENTRO = 0.06137456 eigenvalues EBANDS = -5186.41369165 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92795596 eV energy without entropy = -845.98933051 energy(sigma->0) = -845.94841414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.2556252E-03 (-0.1000227E-02) number of electron 560.0000001 magnetization augmentation part 41.6721113 magnetization Broyden mixing: rms(total) = 0.35748E-01 rms(broyden)= 0.35741E-01 rms(prec ) = 0.37777E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1403 3.1003 3.7285 2.5785 2.2685 2.2685 1.0126 1.0640 1.0640 0.7918 0.7918 1.0532 1.0532 0.7469 0.7469 0.7751 0.7751 0.7844 0.6814 0.6814 0.2981 0.2981 0.3361 0.4360 0.0320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78153.76105329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.11518176 PAW double counting = 82131.70073774 -81735.06961139 entropy T*S EENTRO = 0.06494901 eigenvalues EBANDS = -5186.56962730 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92770033 eV energy without entropy = -845.99264934 energy(sigma->0) = -845.94935000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.7791815E-03 (-0.1350548E-03) number of electron 560.0000001 magnetization augmentation part 41.6709172 magnetization Broyden mixing: rms(total) = 0.39275E-01 rms(broyden)= 0.39273E-01 rms(prec ) = 0.41599E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1322 3.2021 3.8643 2.5575 2.2214 2.2214 1.0126 1.0606 1.0606 0.7385 0.7385 1.0520 1.0520 0.7461 0.7461 0.8601 0.2981 0.2981 0.7433 0.7433 0.3361 0.6302 0.6022 0.6022 0.4587 0.4587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78154.25263098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.12458016 PAW double counting = 82128.64191867 -81732.01673316 entropy T*S EENTRO = 0.06559101 eigenvalues EBANDS = -5186.08292834 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92847951 eV energy without entropy = -845.99407052 energy(sigma->0) = -845.95034318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 2850 total energy-change (2. order) : 0.4354319E-03 (-0.3574032E-05) number of electron 560.0000001 magnetization augmentation part 41.6710288 magnetization Broyden mixing: rms(total) = 0.38853E-01 rms(broyden)= 0.38852E-01 rms(prec ) = 0.41417E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1258 3.8878 2.7372 2.5416 2.1092 2.1092 1.0153 0.9793 0.9477 0.9477 1.0826 1.0826 1.0518 1.0518 0.8611 0.7420 0.7420 0.7362 0.7362 0.6664 0.6730 0.6730 0.3361 0.2981 0.2981 0.4821 0.4821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78154.17558971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.12445855 PAW double counting = 82132.69529920 -81736.06786504 entropy T*S EENTRO = 0.06739645 eigenvalues EBANDS = -5186.16346667 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92804408 eV energy without entropy = -845.99544053 energy(sigma->0) = -845.95050957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 2337 total energy-change (2. order) :-0.2458529E-03 (-0.8808085E-06) number of electron 560.0000001 magnetization augmentation part 41.6710605 magnetization Broyden mixing: rms(total) = 0.38800E-01 rms(broyden)= 0.38800E-01 rms(prec ) = 0.41059E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1006 3.8608 2.2410 2.5493 1.5554 2.0911 2.0911 1.0123 1.0066 1.0066 1.0814 1.0814 1.0502 1.0502 0.8694 0.7424 0.7424 0.7390 0.7390 0.6657 0.6377 0.6377 0.2981 0.2981 0.3361 0.5250 0.5250 0.2831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78154.22495335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.12366761 PAW double counting = 82133.46509747 -81736.83784121 entropy T*S EENTRO = 0.06522960 eigenvalues EBANDS = -5186.11121319 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92828993 eV energy without entropy = -845.99351954 energy(sigma->0) = -845.95003313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 2049 total energy-change (2. order) : 0.2482847E-03 ( 0.1537797E-05) number of electron 560.0000001 magnetization augmentation part 41.6710914 magnetization Broyden mixing: rms(total) = 0.39213E-01 rms(broyden)= 0.39212E-01 rms(prec ) = 0.41790E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1837 3.9839 2.3953 2.3953 2.5689 2.0847 2.0847 1.4324 1.4324 1.0124 1.0604 1.0604 1.0482 1.0482 0.7613 0.7613 0.7500 0.7500 0.8413 0.8413 0.8335 0.7205 0.7205 0.6693 0.2981 0.2981 0.3361 0.4775 0.4775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78154.17379821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.12396078 PAW double counting = 82132.47040744 -81735.84323072 entropy T*S EENTRO = 0.06744620 eigenvalues EBANDS = -5186.16455028 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92804165 eV energy without entropy = -845.99548785 energy(sigma->0) = -845.95052372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 3345 total energy-change (2. order) : 0.1156686E-02 (-0.9615685E-04) number of electron 560.0000001 magnetization augmentation part 41.6717243 magnetization Broyden mixing: rms(total) = 0.31786E-01 rms(broyden)= 0.31785E-01 rms(prec ) = 0.34475E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1835 4.3374 2.5670 2.5670 2.5291 2.3971 1.0124 1.3808 1.3808 1.5506 1.0445 1.0445 0.8044 0.8044 1.0304 1.0304 1.0204 0.2981 0.2981 0.7492 0.7492 0.7526 0.7526 0.8017 0.8017 0.3361 0.6416 0.6416 0.4982 0.4982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78153.53425075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.11930569 PAW double counting = 82150.14222289 -81753.50536299 entropy T*S EENTRO = 0.06842452 eigenvalues EBANDS = -5186.80894745 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92688496 eV energy without entropy = -845.99530948 energy(sigma->0) = -845.94969314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 3561 total energy-change (2. order) :-0.1227559E-02 (-0.2476877E-04) number of electron 560.0000001 magnetization augmentation part 41.6717050 magnetization Broyden mixing: rms(total) = 0.33168E-01 rms(broyden)= 0.33162E-01 rms(prec ) = 0.35489E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2240 4.3053 2.7114 2.7114 2.5201 2.1833 2.1833 1.6638 1.6638 1.0124 1.0487 1.0487 0.9506 0.9506 1.0480 1.0480 1.0427 0.7218 0.7218 0.7479 0.7479 0.8681 0.8681 0.6986 0.6986 0.6618 0.2981 0.2981 0.3361 0.4803 0.4803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78154.17242823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.11976701 PAW double counting = 82153.38497318 -81756.75045093 entropy T*S EENTRO = 0.06430858 eigenvalues EBANDS = -5186.16600527 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92811252 eV energy without entropy = -845.99242111 energy(sigma->0) = -845.94954872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 4875 total energy-change (2. order) :-0.2837604E-02 ( 0.2592701E-03) number of electron 560.0000002 magnetization augmentation part 41.6725862 magnetization Broyden mixing: rms(total) = 0.28782E-01 rms(broyden)= 0.28745E-01 rms(prec ) = 0.31008E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2363 4.1099 2.3088 2.3088 1.9907 1.9907 2.5438 2.4204 2.4204 1.0124 1.3339 1.3339 0.9826 0.9826 0.7440 0.7440 1.1105 1.0114 1.0114 0.8661 0.8661 0.7487 0.7487 0.2981 0.2981 0.7902 0.6878 0.6878 0.6710 0.3361 0.4828 0.4828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78155.08862590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09571629 PAW double counting = 82180.55351432 -81783.89987441 entropy T*S EENTRO = 0.05167122 eigenvalues EBANDS = -5185.23507477 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.93095013 eV energy without entropy = -845.98262134 energy(sigma->0) = -845.94817387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 4479 total energy-change (2. order) :-0.7912866E-02 (-0.1022611E-02) number of electron 560.0000001 magnetization augmentation part 41.6740578 magnetization Broyden mixing: rms(total) = 0.29248E-01 rms(broyden)= 0.29234E-01 rms(prec ) = 0.34097E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1994 4.0314 2.2217 2.2217 2.0437 2.0437 2.5557 2.3664 2.3664 1.0124 1.4058 1.4058 1.1350 0.9680 0.9680 1.0254 1.0254 0.7529 0.7529 0.8544 0.8544 0.7496 0.7496 0.7825 0.6721 0.6812 0.6812 0.2981 0.2981 0.3361 0.4835 0.4835 0.1543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78156.77732271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.08100083 PAW double counting = 82196.98968014 -81800.32859412 entropy T*S EENTRO = 0.05003482 eigenvalues EBANDS = -5183.54538508 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.93886299 eV energy without entropy = -845.98889782 energy(sigma->0) = -845.95554127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.3219555E-02 (-0.1652815E-02) number of electron 560.0000001 magnetization augmentation part 41.6769386 magnetization Broyden mixing: rms(total) = 0.29504E-01 rms(broyden)= 0.29499E-01 rms(prec ) = 0.35577E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1666 3.9858 2.2059 2.2059 2.0428 2.0428 2.5418 2.4207 2.4207 1.0124 1.3963 1.3963 0.9735 0.9735 1.1445 1.0264 1.0264 0.7509 0.7509 0.8542 0.8542 0.7491 0.7491 0.7791 0.6823 0.6823 0.6713 0.2981 0.2981 0.3361 0.4832 0.4832 0.0553 0.2051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78157.06626962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.08173554 PAW double counting = 82195.78291083 -81799.12291926 entropy T*S EENTRO = 0.04994691 eigenvalues EBANDS = -5183.25921007 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.94208255 eV energy without entropy = -845.99202945 energy(sigma->0) = -845.95873152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) :-0.4599216E-03 (-0.1385327E-03) number of electron 560.0000001 magnetization augmentation part 41.6767721 magnetization Broyden mixing: rms(total) = 0.28973E-01 rms(broyden)= 0.28972E-01 rms(prec ) = 0.35238E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1379 3.9770 2.1978 2.1978 2.0350 2.0350 2.5336 2.4187 2.4187 1.0124 1.4042 1.4042 1.1667 0.9756 0.9756 1.0149 1.0149 0.7526 0.7526 0.8644 0.8644 0.7499 0.7499 0.7714 0.6833 0.6833 0.6707 0.2981 0.2981 0.3361 0.4835 0.4835 0.1067 0.1067 0.2506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78157.06033895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.08147538 PAW double counting = 82196.85288571 -81800.19248771 entropy T*S EENTRO = 0.04991689 eigenvalues EBANDS = -5183.26571692 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.94254247 eV energy without entropy = -845.99245936 energy(sigma->0) = -845.95918143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 2940 total energy-change (2. order) :-0.1859567E-03 (-0.6359357E-05) number of electron 560.0000001 magnetization augmentation part 41.6769053 magnetization Broyden mixing: rms(total) = 0.29174E-01 rms(broyden)= 0.29174E-01 rms(prec ) = 0.35502E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1343 4.2509 2.3234 2.3234 1.9809 1.9809 2.6202 2.3909 2.3909 1.0124 1.3548 1.3548 0.9573 0.9573 1.0661 1.0367 1.0367 0.7641 0.7641 0.8431 0.8431 0.7485 0.7485 0.8044 0.6716 0.6704 0.6704 0.2981 0.2981 0.3361 0.4827 0.4827 0.3162 0.3162 0.3022 0.3022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78157.04206024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.08099493 PAW double counting = 82196.72937574 -81800.06850596 entropy T*S EENTRO = 0.04986972 eigenvalues EBANDS = -5183.28412576 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.94272843 eV energy without entropy = -845.99259815 energy(sigma->0) = -845.95935167 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 4047 total energy-change (2. order) : 0.3550001E-02 (-0.2776281E-04) number of electron 560.0000001 magnetization augmentation part 41.6772680 magnetization Broyden mixing: rms(total) = 0.26524E-01 rms(broyden)= 0.26523E-01 rms(prec ) = 0.31983E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1316 4.3307 2.4741 2.4741 2.6418 2.3796 2.3796 1.9047 1.9047 1.0124 1.3153 1.3153 0.9651 0.9651 1.0521 1.0193 1.0193 0.5434 0.5434 0.7510 0.7510 0.8379 0.8379 0.7463 0.7463 0.8083 0.6817 0.6817 0.6720 0.2981 0.2981 0.4831 0.4831 0.3361 0.3581 0.3581 0.3693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78156.66194962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.07897708 PAW double counting = 82192.44648908 -81795.78423460 entropy T*S EENTRO = 0.04998312 eigenvalues EBANDS = -5183.66016662 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.93917843 eV energy without entropy = -845.98916154 energy(sigma->0) = -845.95583947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 4128 total energy-change (2. order) : 0.3244814E-02 (-0.1351225E-03) number of electron 560.0000001 magnetization augmentation part 41.6780320 magnetization Broyden mixing: rms(total) = 0.23617E-01 rms(broyden)= 0.23614E-01 rms(prec ) = 0.27913E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1389 4.8313 2.5312 2.5312 2.6584 1.7670 1.7670 2.0898 2.0898 1.0124 1.4885 1.4885 0.7614 0.7614 1.0658 1.0658 1.0378 1.0378 1.0227 0.7258 0.7258 0.7659 0.7659 0.7853 0.7384 0.7384 0.7062 0.7062 0.6747 0.2981 0.2981 0.3361 0.5421 0.5421 0.4858 0.4858 0.4058 0.4058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78155.71185575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06788039 PAW double counting = 82195.42221726 -81798.75274735 entropy T*S EENTRO = 0.04999278 eigenvalues EBANDS = -5184.60314407 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.93593361 eV energy without entropy = -845.98592639 energy(sigma->0) = -845.95259787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 4191 total energy-change (2. order) : 0.3034300E-02 (-0.1272443E-03) number of electron 560.0000001 magnetization augmentation part 41.6787513 magnetization Broyden mixing: rms(total) = 0.19631E-01 rms(broyden)= 0.19627E-01 rms(prec ) = 0.22766E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1774 5.5914 2.7265 2.7265 2.6795 2.3043 1.6727 1.6727 1.9346 1.9346 1.0124 0.9307 0.9307 1.3053 1.3053 1.0233 1.0233 0.7979 0.7979 0.9173 0.9173 0.8715 0.8378 0.8378 0.7374 0.7374 0.6942 0.6942 0.6586 0.6133 0.6133 0.2981 0.2981 0.3361 0.4830 0.4830 0.4585 0.4431 0.4431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78155.94993712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06495081 PAW double counting = 82179.82696351 -81783.16518390 entropy T*S EENTRO = 0.05045120 eigenvalues EBANDS = -5184.35186695 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.93289931 eV energy without entropy = -845.98335051 energy(sigma->0) = -845.94971638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 4227 total energy-change (2. order) : 0.3014490E-02 (-0.2783695E-03) number of electron 560.0000001 magnetization augmentation part 41.6791707 magnetization Broyden mixing: rms(total) = 0.17981E-01 rms(broyden)= 0.17958E-01 rms(prec ) = 0.19453E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1995 6.2273 2.8985 2.8985 2.7883 2.4154 1.5893 1.5893 1.8577 1.8577 1.0124 0.9846 0.9846 1.0177 1.0177 1.1769 1.1769 1.0285 1.0285 0.9802 0.9802 0.8480 0.8480 0.6526 0.6526 0.7321 0.7321 0.2981 0.2981 0.7524 0.7524 0.7453 0.6838 0.3361 0.4835 0.4835 0.5627 0.5046 0.4516 0.4516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78155.50215344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06083188 PAW double counting = 82179.04951365 -81782.38883708 entropy T*S EENTRO = 0.05346859 eigenvalues EBANDS = -5184.79443156 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92988482 eV energy without entropy = -845.98335341 energy(sigma->0) = -845.94770768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- eigenvalue-minimisations : 3912 total energy-change (2. order) : 0.3236199E-02 (-0.5945667E-03) number of electron 560.0000000 magnetization augmentation part 41.6793694 magnetization Broyden mixing: rms(total) = 0.29901E-01 rms(broyden)= 0.29827E-01 rms(prec ) = 0.33990E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1774 6.2828 2.9234 2.9234 2.7918 2.4192 1.5979 1.5979 1.7662 1.7662 1.0124 0.9513 0.9513 1.0815 1.0815 1.1654 1.1654 1.0759 1.0759 0.9689 0.9689 0.8402 0.8402 0.6587 0.6587 0.7304 0.7304 0.7472 0.7472 0.7622 0.6794 0.2981 0.2981 0.3361 0.4835 0.4835 0.5217 0.5217 0.4511 0.4511 0.2876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78154.18146142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05487602 PAW double counting = 82195.88903811 -81799.22155539 entropy T*S EENTRO = 0.07292521 eigenvalues EBANDS = -5186.13219428 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92664862 eV energy without entropy = -845.99957383 energy(sigma->0) = -845.95095703 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) : 0.5006665E-03 (-0.1153721E-02) number of electron 560.0000000 magnetization augmentation part 41.6792641 magnetization Broyden mixing: rms(total) = 0.29995E-01 rms(broyden)= 0.29966E-01 rms(prec ) = 0.36118E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1487 6.2826 2.9234 2.9234 2.7916 2.4190 1.5978 1.5978 1.7654 1.7654 1.0124 0.9515 0.9515 1.0816 1.0816 1.1658 1.1658 1.0761 1.0761 0.9687 0.9687 0.8400 0.8400 0.6587 0.6587 0.7304 0.7304 0.7472 0.7472 0.7623 0.6794 0.2981 0.2981 0.3361 0.4835 0.4835 0.5216 0.5216 0.4511 0.4511 0.0029 0.2894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78154.13018296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05893159 PAW double counting = 82192.73008411 -81796.06543055 entropy T*S EENTRO = 0.08041578 eigenvalues EBANDS = -5186.19168906 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92614796 eV energy without entropy = -846.00656373 energy(sigma->0) = -845.95295321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 47) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.7476033E-04 (-0.8136538E-04) number of electron 560.0000000 magnetization augmentation part 41.6792198 magnetization Broyden mixing: rms(total) = 0.28524E-01 rms(broyden)= 0.28523E-01 rms(prec ) = 0.34841E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1260 6.2959 2.9348 2.9348 2.8038 2.4212 1.6006 1.6006 1.7668 1.7668 1.0124 0.9435 0.9435 1.1003 1.1003 1.1609 1.1609 1.0868 1.0868 0.9482 0.9482 0.8368 0.8368 0.6592 0.6592 0.7305 0.7305 0.7527 0.7527 0.7584 0.6803 0.2981 0.2981 0.4835 0.4835 0.3361 0.5465 0.5032 0.4510 0.4510 0.0666 0.0666 0.2946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78154.13400695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05921681 PAW double counting = 82192.56249787 -81795.89798023 entropy T*S EENTRO = 0.08042811 eigenvalues EBANDS = -5186.18795195 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92607320 eV energy without entropy = -846.00650130 energy(sigma->0) = -845.95288257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 48) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.4920640E-03 ( 0.6168441E-06) number of electron 560.0000000 magnetization augmentation part 41.6791831 magnetization Broyden mixing: rms(total) = 0.30480E-01 rms(broyden)= 0.30478E-01 rms(prec ) = 0.37447E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1082 6.3138 2.9289 2.9289 2.8075 2.4156 1.5983 1.5983 1.7385 1.7385 1.0124 0.9483 0.9483 1.0979 1.0979 1.1726 1.1726 1.0885 1.0885 0.9394 0.9394 0.8386 0.8386 0.6585 0.6585 0.7317 0.7317 0.7486 0.7486 0.7661 0.6791 0.1900 0.2981 0.2981 0.4508 0.4508 0.4836 0.4836 0.5311 0.5084 0.3361 0.1562 0.1562 0.3369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78154.11127959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05983275 PAW double counting = 82192.80891258 -81796.14461227 entropy T*S EENTRO = 0.08245978 eigenvalues EBANDS = -5186.21261751 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92558113 eV energy without entropy = -846.00804091 energy(sigma->0) = -845.95306773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 49) --------------------------------------- eigenvalue-minimisations : 1950 total energy-change (2. order) :-0.1352582E-03 (-0.1525306E-05) number of electron 560.0000000 magnetization augmentation part 41.6791985 magnetization Broyden mixing: rms(total) = 0.29262E-01 rms(broyden)= 0.29262E-01 rms(prec ) = 0.35968E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0979 6.3250 2.9323 2.9323 2.8128 2.4093 1.6022 1.6022 1.7346 1.7346 1.0124 0.9545 0.9545 1.0965 1.0965 1.0874 1.0874 1.1699 1.1699 0.3984 0.8418 0.8418 0.9344 0.9344 0.6560 0.6560 0.7328 0.7328 0.7692 0.7519 0.7519 0.6803 0.2981 0.2981 0.3361 0.4835 0.4835 0.5414 0.5112 0.4509 0.4509 0.2725 0.2725 0.2559 0.2559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78154.11996930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05946386 PAW double counting = 82193.19169727 -81796.52694350 entropy T*S EENTRO = 0.08153595 eigenvalues EBANDS = -5186.20322380 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92571639 eV energy without entropy = -846.00725234 energy(sigma->0) = -845.95289504 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 50) --------------------------------------- eigenvalue-minimisations : 2445 total energy-change (2. order) :-0.6883861E-04 (-0.2628590E-05) number of electron 560.0000000 magnetization augmentation part 41.6793151 magnetization Broyden mixing: rms(total) = 0.28423E-01 rms(broyden)= 0.28423E-01 rms(prec ) = 0.35083E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0837 6.2483 2.8467 2.8467 2.7440 1.6795 1.6795 1.8094 1.8094 1.1201 1.1201 0.6831 0.6831 1.1013 1.1013 1.1274 1.1274 0.5534 0.5534 0.9731 0.9731 0.7322 0.7322 0.9466 0.4510 0.4510 0.8038 0.8038 0.7529 0.6401 0.6401 0.3076 0.3076 0.2257 0.2257 0.3832 0.3832 0.2777 0.5302 0.5302 0.4446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78154.10974132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05871449 PAW double counting = 82194.58176389 -81797.91583113 entropy T*S EENTRO = 0.08117202 eigenvalues EBANDS = -5186.21358632 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92578523 eV energy without entropy = -846.00695725 energy(sigma->0) = -845.95284257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 51) --------------------------------------- eigenvalue-minimisations : 3831 total energy-change (2. order) :-0.1905012E-02 ( 0.5714747E-04) number of electron 560.0000001 magnetization augmentation part 41.6794270 magnetization Broyden mixing: rms(total) = 0.18817E-01 rms(broyden)= 0.18773E-01 rms(prec ) = 0.22365E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0796 6.2495 3.0673 3.0673 2.7436 1.5919 1.5796 1.5796 1.8124 1.8124 1.0514 1.0514 0.4515 1.1008 1.1008 1.1349 1.1349 0.5865 0.5865 0.9977 0.9977 0.0884 0.2582 0.2582 0.7197 0.7197 0.9397 0.4869 0.4869 0.2481 0.2481 0.1746 0.7894 0.7894 0.7691 0.6279 0.6279 0.4192 0.4192 0.4297 0.5326 0.5326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78154.45168814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05737790 PAW double counting = 82194.52413374 -81797.85741080 entropy T*S EENTRO = 0.07092757 eigenvalues EBANDS = -5185.86275364 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92769024 eV energy without entropy = -845.99861781 energy(sigma->0) = -845.95133276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 52) --------------------------------------- eigenvalue-minimisations : 2994 total energy-change (2. order) : 0.5624058E-04 (-0.1138735E-04) number of electron 560.0000001 magnetization augmentation part 41.6795179 magnetization Broyden mixing: rms(total) = 0.19811E-01 rms(broyden)= 0.19811E-01 rms(prec ) = 0.24027E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1088 6.2967 3.1515 3.1515 2.1539 2.7912 1.5952 1.5952 1.9170 1.9170 0.5975 1.0572 1.0572 1.1065 1.1065 1.1621 1.1621 0.5967 0.5967 0.4284 0.4284 0.9758 0.9758 0.7678 0.7678 0.5479 0.5479 0.8765 0.8156 0.8156 0.7305 0.6658 0.6658 0.2717 0.2717 0.2055 0.2055 0.4189 0.4189 0.3016 0.5026 0.5026 0.4481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78154.43733346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05709527 PAW double counting = 82196.52740364 -81799.85966135 entropy T*S EENTRO = 0.07255598 eigenvalues EBANDS = -5185.87941721 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92763400 eV energy without entropy = -846.00018998 energy(sigma->0) = -845.95181933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 53) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.3531794E-03 (-0.2763833E-04) number of electron 560.0000000 magnetization augmentation part 41.6795912 magnetization Broyden mixing: rms(total) = 0.21271E-01 rms(broyden)= 0.21268E-01 rms(prec ) = 0.26252E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1229 6.3661 3.2984 3.2984 2.4361 2.8652 1.6229 1.6229 1.9111 1.9111 0.6052 1.1283 1.1283 1.1074 1.1074 1.1661 1.1661 0.4962 0.4962 0.5721 0.5721 0.9698 0.9698 0.8510 0.8510 0.5637 0.5637 0.2683 0.2683 0.2028 0.2028 0.8907 0.4107 0.4107 0.7924 0.7924 0.3560 0.5985 0.5985 0.5154 0.5154 0.5121 0.5121 0.7885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78154.44664789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05596400 PAW double counting = 82200.28112281 -81803.61181567 entropy T*S EENTRO = 0.07499034 eigenvalues EBANDS = -5185.87261754 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92728082 eV energy without entropy = -846.00227116 energy(sigma->0) = -845.95227760 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 54) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) : 0.3563930E-03 (-0.6841328E-05) number of electron 560.0000000 magnetization augmentation part 41.6793059 magnetization Broyden mixing: rms(total) = 0.22494E-01 rms(broyden)= 0.22492E-01 rms(prec ) = 0.28032E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1223 6.4054 3.2387 3.2387 2.4544 2.8877 1.7523 1.7523 1.9400 1.9400 0.6200 0.5891 0.5891 1.1296 1.1296 1.0984 1.0984 1.1775 1.1775 0.5297 0.5297 0.9678 0.9678 0.8706 0.8706 0.7039 0.7039 0.9913 0.7814 0.7814 0.7970 0.2778 0.2778 0.2187 0.2187 0.2456 0.4451 0.4451 0.5564 0.5564 0.3606 0.5207 0.5207 0.5128 0.5128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78154.50099940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05687567 PAW double counting = 82199.16014482 -81802.49131363 entropy T*S EENTRO = 0.07696386 eigenvalues EBANDS = -5185.82031889 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92692443 eV energy without entropy = -846.00388829 energy(sigma->0) = -845.95257905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 55) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.2185392E-03 (-0.3046821E-04) number of electron 560.0000000 magnetization augmentation part 41.6794371 magnetization Broyden mixing: rms(total) = 0.24754E-01 rms(broyden)= 0.24754E-01 rms(prec ) = 0.29737E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1192 6.2207 2.7926 2.7926 2.4771 2.4771 2.3991 2.3991 1.4013 1.4013 0.9621 0.9621 1.1851 1.1851 1.1082 1.1082 1.0425 1.0425 1.0320 0.3002 0.3002 0.1670 0.1670 0.8711 0.8711 0.8889 0.8889 0.6976 0.6976 0.0651 0.7339 0.5624 0.5624 0.6038 0.1986 0.3639 0.3639 0.2864 0.2864 0.4801 0.4239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78154.49110298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05625375 PAW double counting = 82204.40323126 -81807.73092516 entropy T*S EENTRO = 0.07649420 eigenvalues EBANDS = -5185.83281718 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92714297 eV energy without entropy = -846.00363717 energy(sigma->0) = -845.95264103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 56) --------------------------------------- eigenvalue-minimisations : 4137 total energy-change (2. order) : 0.7028228E-02 ( 0.2448944E-03) number of electron 560.0000000 magnetization augmentation part 41.6790959 magnetization Broyden mixing: rms(total) = 0.45096E-01 rms(broyden)= 0.44992E-01 rms(prec ) = 0.58556E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0973 6.2043 2.8584 2.8584 2.6007 2.6007 2.3644 2.3644 1.3947 1.3947 1.1844 1.1844 0.9258 0.9258 1.1250 1.1250 1.1441 0.9892 0.9892 0.7004 0.7004 0.8504 0.8504 0.8740 0.8740 0.2760 0.2760 0.1069 0.1020 0.1020 0.0663 0.7260 0.5563 0.5563 0.6046 0.2308 0.3230 0.3230 0.2854 0.5162 0.4274 0.4274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78153.80513788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05648632 PAW double counting = 82199.57183989 -81802.90311417 entropy T*S EENTRO = 0.10113725 eigenvalues EBANDS = -5186.53304928 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92011474 eV energy without entropy = -846.02125199 energy(sigma->0) = -845.95382715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 57) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) :-0.3283242E-03 (-0.4280899E-04) number of electron 560.0000000 magnetization augmentation part 41.6792079 magnetization Broyden mixing: rms(total) = 0.42404E-01 rms(broyden)= 0.42403E-01 rms(prec ) = 0.55098E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1144 6.2069 3.2687 3.2687 2.6346 2.3907 2.3907 2.3219 1.3202 1.3202 1.1765 1.1765 1.1612 1.1612 1.3230 1.0985 1.0985 0.8270 0.8270 0.9608 0.9608 0.8968 0.8968 0.8316 0.8316 0.2918 0.2918 0.0714 0.0714 0.3130 0.3130 0.0679 0.7132 0.5485 0.5485 0.2308 0.3429 0.3429 0.2896 0.5826 0.4057 0.5201 0.5069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78153.83561343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05661123 PAW double counting = 82198.42516635 -81801.75696363 entropy T*S EENTRO = 0.09875768 eigenvalues EBANDS = -5186.50012439 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92044306 eV energy without entropy = -846.01920075 energy(sigma->0) = -845.95336229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 58) --------------------------------------- eigenvalue-minimisations : 2877 total energy-change (2. order) :-0.4481006E-03 (-0.4020169E-05) number of electron 560.0000000 magnetization augmentation part 41.6792576 magnetization Broyden mixing: rms(total) = 0.41100E-01 rms(broyden)= 0.41099E-01 rms(prec ) = 0.53248E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1063 6.2034 3.4031 3.4031 2.6067 2.4119 2.4119 2.3568 1.3497 1.3497 1.1841 1.1841 1.1895 1.1895 1.4536 1.1217 1.1217 0.8742 0.8742 0.9482 0.9482 0.8849 0.8849 0.8135 0.8135 0.2834 0.2834 0.0429 0.0429 0.3051 0.3051 0.0433 0.5729 0.5729 0.1399 0.6594 0.5749 0.5749 0.5311 0.3448 0.3448 0.2866 0.3244 0.3544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78153.87375272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05660596 PAW double counting = 82197.75596011 -81801.08809230 entropy T*S EENTRO = 0.09717954 eigenvalues EBANDS = -5186.46051488 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92089116 eV energy without entropy = -846.01807070 energy(sigma->0) = -845.95328434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 59) --------------------------------------- eigenvalue-minimisations : 2049 total energy-change (2. order) : 0.2370269E-03 (-0.1499458E-05) number of electron 560.0000000 magnetization augmentation part 41.6792017 magnetization Broyden mixing: rms(total) = 0.41473E-01 rms(broyden)= 0.41473E-01 rms(prec ) = 0.53937E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1108 6.2030 3.4408 3.4408 2.8104 2.6224 2.6224 2.2217 1.3493 1.3493 1.1756 1.1756 1.3102 1.3102 1.2744 1.1478 1.1478 0.8191 0.8191 0.2687 0.2687 0.9338 0.9338 0.8550 0.8550 0.8781 0.8781 0.0599 0.2623 0.2623 0.0075 0.0467 0.4361 0.4361 0.6305 0.6305 0.7270 0.2189 0.3634 0.3634 0.3211 0.3211 0.5595 0.5595 0.5573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78153.92946038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05739642 PAW double counting = 82196.22468917 -81799.55735527 entropy T*S EENTRO = 0.09796848 eigenvalues EBANDS = -5186.40561569 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92065414 eV energy without entropy = -846.01862261 energy(sigma->0) = -845.95331030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 60) --------------------------------------- eigenvalue-minimisations : 2877 total energy-change (2. order) :-0.1230938E-02 (-0.1302616E-06) number of electron 560.0000000 magnetization augmentation part 41.6791213 magnetization Broyden mixing: rms(total) = 0.37116E-01 rms(broyden)= 0.37114E-01 rms(prec ) = 0.48399E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0821 4.1629 4.1629 2.9459 2.9459 2.4039 2.2192 1.7389 1.7389 1.8743 1.1091 1.1091 1.1317 1.1317 1.1964 1.0514 1.0514 0.3023 0.9450 0.2618 0.2618 0.0644 0.0644 0.6994 0.6994 0.7679 0.7679 0.4971 0.4971 0.7486 0.7486 0.3635 0.3635 0.1320 0.6858 0.5454 0.5454 0.2813 0.2813 0.3862 0.3985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78154.16129997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05864803 PAW double counting = 82192.01216026 -81795.34691412 entropy T*S EENTRO = 0.09411096 eigenvalues EBANDS = -5186.17031337 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92188507 eV energy without entropy = -846.01599604 energy(sigma->0) = -845.95325540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 61) --------------------------------------- eigenvalue-minimisations : 4461 total energy-change (2. order) :-0.4989594E-02 ( 0.1738212E-03) number of electron 560.0000001 magnetization augmentation part 41.6791552 magnetization Broyden mixing: rms(total) = 0.16070E-01 rms(broyden)= 0.15830E-01 rms(prec ) = 0.20087E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0499 4.3670 2.6968 2.6968 2.5436 2.5436 2.3700 1.7029 1.7029 0.9904 1.8783 1.5709 1.0193 1.0193 1.1665 1.1665 1.0464 1.0464 1.0246 0.5042 0.5042 0.2809 0.2809 0.0474 0.0474 0.7204 0.7204 0.1080 0.6716 0.6716 0.7750 0.7061 0.7061 0.6891 0.5551 0.5551 0.3230 0.3230 0.2701 0.2701 0.3657 0.3967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78155.16702707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06160896 PAW double counting = 82172.88892024 -81776.23387783 entropy T*S EENTRO = 0.07223560 eigenvalues EBANDS = -5185.14045771 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92687467 eV energy without entropy = -845.99911027 energy(sigma->0) = -845.95095320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 62) --------------------------------------- eigenvalue-minimisations : 3786 total energy-change (2. order) :-0.2106619E-02 (-0.1089628E-03) number of electron 560.0000001 magnetization augmentation part 41.6788942 magnetization Broyden mixing: rms(total) = 0.11685E-01 rms(broyden)= 0.11574E-01 rms(prec ) = 0.13275E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0219 4.2270 2.5741 2.5741 2.6016 2.6016 2.3820 0.9693 1.6830 1.6830 1.8596 1.0008 1.0008 1.5656 1.1684 1.1684 1.0306 1.0306 0.5863 0.5863 0.9610 0.7212 0.7212 0.8062 0.8062 0.8067 0.0745 0.0745 0.2469 0.2469 0.6926 0.5734 0.5734 0.5540 0.5540 0.2287 0.2287 0.1143 0.3296 0.3296 0.3940 0.2620 0.3274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78155.64310110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06305189 PAW double counting = 82168.74555917 -81772.09318577 entropy T*S EENTRO = 0.06282171 eigenvalues EBANDS = -5184.65585032 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92898129 eV energy without entropy = -845.99180300 energy(sigma->0) = -845.94992186 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 63) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.6054094E-03 (-0.1552337E-03) number of electron 560.0000001 magnetization augmentation part 41.6787854 magnetization Broyden mixing: rms(total) = 0.10476E-01 rms(broyden)= 0.10461E-01 rms(prec ) = 0.11977E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9968 4.0315 2.5409 2.5409 2.8921 2.3798 2.3798 1.6764 1.6764 0.8732 1.8869 1.0044 1.0044 1.5872 1.1628 1.1628 1.0300 1.0300 0.6034 0.6034 0.7191 0.7191 0.9044 0.9044 0.8065 0.8065 0.3187 0.3187 0.0928 0.0928 0.0221 0.6888 0.5648 0.5648 0.5347 0.5347 0.3208 0.3208 0.1195 0.3941 0.3327 0.2728 0.2728 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78155.73410247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06280979 PAW double counting = 82168.05692894 -81771.40514145 entropy T*S EENTRO = 0.06074595 eigenvalues EBANDS = -5184.56255060 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92958670 eV energy without entropy = -845.99033264 energy(sigma->0) = -845.94983535 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 64) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.6117894E-04 (-0.1810377E-04) number of electron 560.0000001 magnetization augmentation part 41.6788557 magnetization Broyden mixing: rms(total) = 0.10169E-01 rms(broyden)= 0.10168E-01 rms(prec ) = 0.11728E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9725 4.1610 2.4715 2.4715 2.4900 2.4900 2.4930 1.1181 1.6694 1.6694 1.9042 1.5903 0.9141 0.9141 1.1611 1.1611 1.0294 1.0294 0.6246 0.6246 0.7185 0.7185 0.8791 0.8791 0.8163 0.8163 0.6904 0.2692 0.2692 0.0463 0.0463 0.0908 0.0908 0.5593 0.5593 0.5261 0.5261 0.3400 0.3400 0.1332 0.3992 0.3380 0.2447 0.2540 0.2540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78155.73477924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06279437 PAW double counting = 82168.03845573 -81771.38667399 entropy T*S EENTRO = 0.06073353 eigenvalues EBANDS = -5184.56190141 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92964788 eV energy without entropy = -845.99038140 energy(sigma->0) = -845.94989239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 65) --------------------------------------- eigenvalue-minimisations : 2031 total energy-change (2. order) :-0.1618970E-04 (-0.1830212E-06) number of electron 560.0000001 magnetization augmentation part 41.6788579 magnetization Broyden mixing: rms(total) = 0.10186E-01 rms(broyden)= 0.10186E-01 rms(prec ) = 0.11728E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8951 3.0347 2.4864 2.4864 2.5099 2.1173 1.8440 1.8440 0.6901 1.3901 1.3901 1.3692 0.7844 0.7844 0.8851 0.8851 1.0898 0.9151 0.9151 0.9806 0.4425 0.4425 0.6930 0.6930 0.5536 0.5536 0.6059 0.6059 0.0941 0.0941 0.0175 0.1423 0.1423 0.2864 0.2864 0.3560 0.3560 0.4082 0.2969 0.1450 0.1871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78155.73595239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06278494 PAW double counting = 82168.02095414 -81771.36920607 entropy T*S EENTRO = 0.06066158 eigenvalues EBANDS = -5184.56062941 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92966407 eV energy without entropy = -845.99032565 energy(sigma->0) = -845.94988459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 66) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) : 0.1262878E-03 (-0.1453159E-05) number of electron 560.0000001 magnetization augmentation part 41.6788121 magnetization Broyden mixing: rms(total) = 0.10610E-01 rms(broyden)= 0.10610E-01 rms(prec ) = 0.12366E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9206 2.6658 2.6658 2.6693 2.6693 2.4233 2.4233 1.7619 1.7619 0.7576 1.3175 1.3175 0.9853 0.9853 0.2321 0.4199 0.4199 0.5396 0.5396 0.8767 0.8767 0.9726 0.9726 0.5782 0.5782 0.7626 0.7626 0.6778 0.6142 0.6142 0.5237 0.5237 0.0471 0.0471 0.3335 0.3335 0.0959 0.0959 0.2298 0.2298 0.2668 0.1773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78155.93041156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06428567 PAW double counting = 82165.60167288 -81768.95151028 entropy T*S EENTRO = 0.06154588 eigenvalues EBANDS = -5184.36684351 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92953778 eV energy without entropy = -845.99108366 energy(sigma->0) = -845.95005307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 67) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) : 0.8066437E-04 (-0.1051423E-05) number of electron 560.0000001 magnetization augmentation part 41.6788807 magnetization Broyden mixing: rms(total) = 0.10996E-01 rms(broyden)= 0.10996E-01 rms(prec ) = 0.12841E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9241 2.7304 2.7304 2.6127 2.6127 2.4505 2.4505 0.9896 1.7228 1.7228 1.3035 1.3035 1.1057 1.1057 0.3893 0.8825 0.8825 0.9605 0.9605 0.4723 0.4723 0.6466 0.6466 0.8403 0.8403 0.2002 0.2002 0.6373 0.6373 0.6949 0.5720 0.5720 0.0729 0.0729 0.0243 0.4657 0.4657 0.1116 0.3244 0.2734 0.2407 0.2407 0.1707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78155.70239002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06278482 PAW double counting = 82164.98372934 -81768.33268559 entropy T*S EENTRO = 0.06212044 eigenvalues EBANDS = -5184.59473923 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92945711 eV energy without entropy = -845.99157756 energy(sigma->0) = -845.95016393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 68) --------------------------------------- eigenvalue-minimisations : 2427 total energy-change (2. order) : 0.5093100E-04 (-0.2207667E-05) number of electron 560.0000001 magnetization augmentation part 41.6788397 magnetization Broyden mixing: rms(total) = 0.11208E-01 rms(broyden)= 0.11208E-01 rms(prec ) = 0.13103E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9198 2.7472 2.7472 2.5860 2.5860 2.4327 2.4327 1.6973 1.6973 0.8069 1.1721 1.1721 1.2326 1.2326 0.6461 0.6461 1.0231 1.0231 0.7944 0.7944 0.4587 0.4587 0.8351 0.7438 0.7438 0.7525 0.7525 0.6415 0.6415 0.6061 0.4924 0.4924 0.1970 0.1970 0.0645 0.0645 0.4665 0.0861 0.0861 0.2662 0.2662 0.3243 0.2719 0.1740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78155.66344818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06254024 PAW double counting = 82165.12344834 -81768.47205455 entropy T*S EENTRO = 0.06246808 eigenvalues EBANDS = -5184.63408325 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92940618 eV energy without entropy = -845.99187426 energy(sigma->0) = -845.95022888 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 69) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1572487E-03 (-0.3812281E-06) number of electron 560.0000001 magnetization augmentation part 41.6788292 magnetization Broyden mixing: rms(total) = 0.10596E-01 rms(broyden)= 0.10595E-01 rms(prec ) = 0.12275E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9775 3.0649 3.0649 2.4956 2.4956 1.9597 1.9597 2.3919 2.3919 1.1693 1.1693 1.6067 1.6067 1.5954 0.6410 1.0723 1.0723 0.7704 0.7704 1.0578 0.4542 0.4542 0.8517 0.8517 0.8735 0.8735 0.1089 0.1089 0.6535 0.6535 0.5338 0.5338 0.6371 0.0177 0.1197 0.1197 0.4291 0.4291 0.1184 0.4569 0.2896 0.2896 0.2711 0.1856 0.3378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78155.77871888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06300869 PAW double counting = 82164.55138426 -81767.90123875 entropy T*S EENTRO = 0.06143200 eigenvalues EBANDS = -5184.51715389 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92956343 eV energy without entropy = -845.99099543 energy(sigma->0) = -845.95004076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 70) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4884385E-03 (-0.5009778E-06) number of electron 560.0000001 magnetization augmentation part 41.6786585 magnetization Broyden mixing: rms(total) = 0.94641E-02 rms(broyden)= 0.94565E-02 rms(prec ) = 0.10566E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9270 2.5737 2.5737 2.5753 2.5753 1.8342 1.8342 2.0628 1.6632 1.6632 1.3415 1.3415 1.1127 1.1127 1.0995 1.0995 0.7986 0.7986 0.3375 0.8891 0.8891 0.8349 0.4218 0.4218 0.6450 0.6450 0.5238 0.5238 0.2471 0.2471 0.0835 0.0835 0.4915 0.0907 0.0907 0.3314 0.3314 0.1379 0.2846 0.2343 0.2343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78156.13524620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06625991 PAW double counting = 82162.59389916 -81765.94801577 entropy T*S EENTRO = 0.05797359 eigenvalues EBANDS = -5184.15664569 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.93005187 eV energy without entropy = -845.98802546 energy(sigma->0) = -845.94937640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 71) --------------------------------------- eigenvalue-minimisations : 3291 total energy-change (2. order) : 0.5224455E-03 (-0.4315442E-05) number of electron 560.0000001 magnetization augmentation part 41.6783125 magnetization Broyden mixing: rms(total) = 0.91240E-02 rms(broyden)= 0.91208E-02 rms(prec ) = 0.10886E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9467 2.9479 1.7400 1.7400 2.7185 2.2542 2.2542 2.3197 2.3197 1.8458 1.1600 1.1600 1.2751 1.2751 0.8599 0.8599 0.3321 1.0364 1.0364 0.9461 0.8447 0.7790 0.7790 0.6918 0.6918 0.4613 0.4613 0.3051 0.3051 0.5134 0.5134 0.5488 0.0534 0.0534 0.1175 0.1175 0.1185 0.3045 0.3045 0.2446 0.2446 0.2808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78155.66346738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.07454969 PAW double counting = 82169.15450954 -81772.50835977 entropy T*S EENTRO = 0.06106052 eigenvalues EBANDS = -5184.63954516 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92952942 eV energy without entropy = -845.99058995 energy(sigma->0) = -845.94988293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 72) --------------------------------------- eigenvalue-minimisations : 3003 total energy-change (2. order) :-0.4784549E-04 (-0.1321385E-03) number of electron 560.0000001 magnetization augmentation part 41.6757576 magnetization Broyden mixing: rms(total) = 0.12061E-01 rms(broyden)= 0.12056E-01 rms(prec ) = 0.13986E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9420 2.9285 2.9285 1.8475 1.8475 2.3559 2.3559 2.1702 2.1702 1.8903 0.9230 0.9230 1.1435 1.1435 1.2599 1.2599 1.2458 0.2889 1.0381 0.9387 0.8413 0.8413 0.4478 0.4478 0.6380 0.6380 0.2891 0.2891 0.0749 0.0749 0.1091 0.1091 0.1948 0.1948 0.1552 0.4167 0.4167 0.3142 0.3142 0.2969 0.6563 0.5986 0.5464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78155.85916386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.08403922 PAW double counting = 82173.11084903 -81776.46744985 entropy T*S EENTRO = 0.06286212 eigenvalues EBANDS = -5184.45243707 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92957727 eV energy without entropy = -845.99243939 energy(sigma->0) = -845.95053131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 73) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.3517772E-03 (-0.1667515E-04) number of electron 560.0000001 magnetization augmentation part 41.6761096 magnetization Broyden mixing: rms(total) = 0.14571E-01 rms(broyden)= 0.14570E-01 rms(prec ) = 0.15954E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9479 3.0705 3.0705 2.3779 2.3779 2.0820 2.0820 1.6987 1.6987 1.9301 1.1504 1.1504 1.3689 1.2459 1.2459 1.1366 1.1366 0.9843 0.9843 0.8643 0.8643 0.4991 0.4991 0.7359 0.5897 0.5897 0.2936 0.2936 0.1104 0.5711 0.5249 0.5249 0.4724 0.4724 0.1249 0.1249 0.1017 0.1017 0.3295 0.3295 0.1681 0.1681 0.3288 0.2864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78156.07704179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.08120146 PAW double counting = 82172.72652729 -81776.08202564 entropy T*S EENTRO = 0.06107025 eigenvalues EBANDS = -5184.23138375 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92992905 eV energy without entropy = -845.99099930 energy(sigma->0) = -845.95028580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 74) --------------------------------------- eigenvalue-minimisations : 3300 total energy-change (2. order) :-0.3935683E-03 (-0.8425822E-05) number of electron 560.0000001 magnetization augmentation part 41.6763971 magnetization Broyden mixing: rms(total) = 0.17609E-01 rms(broyden)= 0.17608E-01 rms(prec ) = 0.18736E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9680 3.1235 3.1235 2.4600 2.4600 1.4980 1.4980 2.0932 1.8967 1.8967 1.6313 1.6313 1.4669 1.4669 1.2925 1.0127 1.0127 1.0479 1.0479 0.2473 0.5285 0.5285 0.7712 0.7712 0.6113 0.6113 0.7994 0.7994 0.3062 0.3062 0.0942 0.0942 0.6195 0.6195 0.0885 0.0885 0.5675 0.4694 0.4694 0.1508 0.2251 0.2251 0.2867 0.3271 0.3271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78156.36726780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.07992330 PAW double counting = 82171.00735412 -81774.36177507 entropy T*S EENTRO = 0.05947772 eigenvalues EBANDS = -5183.93975801 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.93032261 eV energy without entropy = -845.98980033 energy(sigma->0) = -845.95014852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 75) --------------------------------------- eigenvalue-minimisations : 3255 total energy-change (2. order) :-0.4350247E-03 (-0.3363851E-05) number of electron 560.0000001 magnetization augmentation part 41.6765046 magnetization Broyden mixing: rms(total) = 0.20079E-01 rms(broyden)= 0.20077E-01 rms(prec ) = 0.21040E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0008 3.6925 3.4511 2.3651 2.3651 2.1345 2.1345 1.4150 1.4150 1.7344 1.7344 1.4794 1.4794 1.2599 1.2599 0.8986 0.8986 0.5986 0.5986 0.9326 0.9326 0.3663 0.3663 0.6843 0.6843 0.6929 0.6929 0.0320 0.0499 0.0499 0.1101 0.1101 0.4132 0.4132 0.2345 0.2345 0.3440 0.3440 0.3784 0.3784 0.6736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78156.71968198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.08025397 PAW double counting = 82170.51176987 -81773.86542852 entropy T*S EENTRO = 0.05722513 eigenvalues EBANDS = -5183.58661925 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.93075764 eV energy without entropy = -845.98798277 energy(sigma->0) = -845.94983268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 76) --------------------------------------- eigenvalue-minimisations : 3849 total energy-change (2. order) :-0.3157720E-03 (-0.9238931E-05) number of electron 560.0000001 magnetization augmentation part 41.6764320 magnetization Broyden mixing: rms(total) = 0.20622E-01 rms(broyden)= 0.20620E-01 rms(prec ) = 0.21561E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9789 3.6142 3.3643 2.3498 2.3498 2.1478 2.1478 1.1030 1.1030 1.5193 1.5193 1.7537 1.6096 1.6096 0.9976 0.9976 1.1458 0.2794 0.6958 0.6958 0.9044 0.9044 0.3593 0.3593 0.6686 0.6686 0.7076 0.6773 0.6773 0.0725 0.0725 0.0095 0.4124 0.4124 0.1144 0.1144 0.3828 0.3828 0.3442 0.3442 0.2710 0.2710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78157.01197518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.08186398 PAW double counting = 82170.52213594 -81773.87659517 entropy T*S EENTRO = 0.05527175 eigenvalues EBANDS = -5183.29349787 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.93107341 eV energy without entropy = -845.98634516 energy(sigma->0) = -845.94949733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 77) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.1295422E-03 (-0.2530229E-04) number of electron 560.0000001 magnetization augmentation part 41.6765064 magnetization Broyden mixing: rms(total) = 0.20159E-01 rms(broyden)= 0.20159E-01 rms(prec ) = 0.21123E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9678 3.8150 3.1992 2.3470 2.3470 2.1994 2.1994 1.7603 1.7603 1.1346 1.1346 1.5137 1.5137 1.3199 1.3199 0.4689 0.9831 0.9831 0.6853 0.6853 0.8543 0.8543 0.6838 0.6838 0.3621 0.3621 0.7675 0.6486 0.6486 0.0219 0.0576 0.0576 0.0675 0.0675 0.1373 0.3925 0.3925 0.3256 0.3256 0.2513 0.5130 0.4011 0.4011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78157.07672439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.08195832 PAW double counting = 82170.76115109 -81774.11553238 entropy T*S EENTRO = 0.05473012 eigenvalues EBANDS = -5183.22850884 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.93120295 eV energy without entropy = -845.98593307 energy(sigma->0) = -845.94944633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 78) --------------------------------------- eigenvalue-minimisations : 3030 total energy-change (2. order) :-0.1907715E-04 (-0.6437734E-05) number of electron 560.0000001 magnetization augmentation part 41.6764985 magnetization Broyden mixing: rms(total) = 0.19059E-01 rms(broyden)= 0.19059E-01 rms(prec ) = 0.20027E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9505 3.7640 3.1921 2.2843 2.2843 2.3558 2.3558 1.7430 1.7430 1.1346 1.1346 1.4998 1.4998 0.5454 1.2459 1.2459 0.9963 0.9963 0.6770 0.6770 0.8835 0.8835 0.7829 0.6753 0.6753 0.6621 0.6621 0.3639 0.3639 0.4979 0.4018 0.4018 0.3952 0.3952 0.3293 0.3293 0.0987 0.0987 0.0651 0.0651 0.0125 0.2396 0.1070 0.1070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78157.07971614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.08191566 PAW double counting = 82170.73855252 -81774.09292821 entropy T*S EENTRO = 0.05468962 eigenvalues EBANDS = -5183.22545861 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.93122203 eV energy without entropy = -845.98591165 energy(sigma->0) = -845.94945190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 79) --------------------------------------- eigenvalue-minimisations : 1779 total energy-change (2. order) :-0.1102331E-04 (-0.6204409E-07) number of electron 560.0000001 magnetization augmentation part 41.6764991 magnetization Broyden mixing: rms(total) = 0.19106E-01 rms(broyden)= 0.19106E-01 rms(prec ) = 0.20074E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9491 3.7707 3.1977 2.3069 2.3069 2.3495 2.3495 1.7739 1.7739 1.1273 1.1273 1.5111 1.5111 1.2789 1.2789 0.9759 0.9759 0.3909 0.3909 0.7537 0.7537 0.8871 0.8871 0.8031 0.6837 0.6837 0.3758 0.3758 0.6213 0.6213 0.0746 0.0746 0.0099 0.1029 0.1029 0.2870 0.2870 0.4710 0.4710 0.3975 0.3975 0.3337 0.3337 0.2250 0.3480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78157.08451640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.08191433 PAW double counting = 82170.70648202 -81774.06087117 entropy T*S EENTRO = 0.05464428 eigenvalues EBANDS = -5183.22060924 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.93123305 eV energy without entropy = -845.98587733 energy(sigma->0) = -845.94944781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 80) --------------------------------------- eigenvalue-minimisations : 1887 total energy-change (2. order) :-0.1494378E-04 (-0.2903435E-07) number of electron 560.0000001 magnetization augmentation part 41.6764996 magnetization Broyden mixing: rms(total) = 0.19237E-01 rms(broyden)= 0.19237E-01 rms(prec ) = 0.20207E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9803 3.1552 1.7882 2.5989 2.4000 2.4000 2.2267 2.0089 2.0089 1.9018 1.6479 1.6479 1.3238 1.3238 1.0839 1.0839 0.8659 0.8659 0.8255 0.8255 0.6313 0.6313 0.5099 0.5099 0.5186 0.5186 0.5556 0.5556 0.0656 0.0656 0.1681 0.1681 0.5002 0.3800 0.3800 0.2132 0.2132 0.0693 0.0693 0.2539 0.2539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78157.09565047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.08197345 PAW double counting = 82170.60887398 -81773.96330409 entropy T*S EENTRO = 0.05462240 eigenvalues EBANDS = -5183.20948640 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.93124800 eV energy without entropy = -845.98587040 energy(sigma->0) = -845.94945546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 81) --------------------------------------- eigenvalue-minimisations : 4578 total energy-change (2. order) : 0.6545781E-03 (-0.1768253E-04) number of electron 560.0000001 magnetization augmentation part 41.6766954 magnetization Broyden mixing: rms(total) = 0.23732E-01 rms(broyden)= 0.23723E-01 rms(prec ) = 0.25052E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9892 2.1348 2.8837 2.8837 2.4264 2.4264 2.2393 1.9986 1.9986 2.0007 1.6382 1.6382 1.4055 1.4055 1.0726 1.0726 0.9798 0.7813 0.7813 0.5243 0.5243 0.8675 0.8234 0.5757 0.5757 0.0670 0.0670 0.1578 0.1578 0.5705 0.5705 0.4857 0.4857 0.4947 0.0760 0.0760 0.1993 0.1993 0.3682 0.3682 0.2787 0.2787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78156.57777961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.08024323 PAW double counting = 82175.42995099 -81778.77955675 entropy T*S EENTRO = 0.06096752 eigenvalues EBANDS = -5183.73614194 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.93059342 eV energy without entropy = -845.99156094 energy(sigma->0) = -845.95091593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 82) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1068499E-03 (-0.8559552E-04) number of electron 560.0000001 magnetization augmentation part 41.6765455 magnetization Broyden mixing: rms(total) = 0.25464E-01 rms(broyden)= 0.25463E-01 rms(prec ) = 0.26823E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9706 1.8100 2.9620 2.8722 2.4505 2.4505 2.0102 2.0102 2.2031 1.9191 1.7467 1.7467 1.3261 1.3261 0.9732 0.9732 0.9162 0.9162 0.5445 0.5445 0.8547 0.8214 0.8214 0.5865 0.5865 0.0755 0.0755 0.1674 0.1674 0.6056 0.6056 0.3833 0.3833 0.4850 0.4850 0.0420 0.0915 0.2118 0.2118 0.2111 0.4948 0.3131 0.3854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78156.71360296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.08104846 PAW double counting = 82175.85687370 -81779.20681637 entropy T*S EENTRO = 0.06118203 eigenvalues EBANDS = -5183.60110828 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.93070027 eV energy without entropy = -845.99188230 energy(sigma->0) = -845.95109428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 83) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.4437553E-04 (-0.1181465E-05) number of electron 560.0000001 magnetization augmentation part 41.6765269 magnetization Broyden mixing: rms(total) = 0.25813E-01 rms(broyden)= 0.25813E-01 rms(prec ) = 0.27138E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9567 1.5085 2.8148 2.8148 2.4959 2.4959 2.0720 2.0720 2.2120 1.8276 1.7895 1.7895 1.3948 1.3948 1.0800 1.0800 0.8466 0.8466 0.4723 0.4723 0.1288 0.8338 0.7641 0.7641 0.5963 0.5963 0.6675 0.6675 0.0357 0.4173 0.4173 0.1642 0.1642 0.0703 0.0703 0.2499 0.2499 0.5097 0.5097 0.2362 0.2362 0.2831 0.4820 0.5412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78156.71711137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.08128980 PAW double counting = 82176.11847008 -81779.46852021 entropy T*S EENTRO = 0.06078132 eigenvalues EBANDS = -5183.59737740 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.93074465 eV energy without entropy = -845.99152597 energy(sigma->0) = -845.95100509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 84) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.8085015E-04 (-0.1148305E-06) number of electron 560.0000001 magnetization augmentation part 41.6765166 magnetization Broyden mixing: rms(total) = 0.26012E-01 rms(broyden)= 0.26012E-01 rms(prec ) = 0.27290E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9599 1.2961 1.2961 2.7811 2.7811 1.9967 1.9967 2.4960 2.4960 2.2260 1.8414 1.8235 1.8235 1.4291 1.4291 0.2938 0.2938 0.9290 0.9290 0.9814 0.9814 0.8538 0.8538 0.6159 0.6159 0.5176 0.5176 0.6690 0.6690 0.0556 0.1934 0.1934 0.4892 0.4892 0.0892 0.0892 0.3631 0.3631 0.1891 0.1891 0.2544 0.2544 0.5506 0.5506 0.4895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78156.75000625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.08144501 PAW double counting = 82176.43758671 -81779.78765504 entropy T*S EENTRO = 0.06018756 eigenvalues EBANDS = -5183.56410662 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.93082550 eV energy without entropy = -845.99101306 energy(sigma->0) = -845.95088802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 85) --------------------------------------- eigenvalue-minimisations : 2337 total energy-change (2. order) :-0.2767725E-03 ( 0.9866711E-06) number of electron 560.0000001 magnetization augmentation part 41.6764990 magnetization Broyden mixing: rms(total) = 0.26690E-01 rms(broyden)= 0.26689E-01 rms(prec ) = 0.27844E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9637 2.1079 2.1079 2.6924 2.6924 2.5626 2.2994 1.9648 1.9648 1.7669 1.7669 0.8852 1.6540 1.1929 1.1929 1.2434 0.9605 0.9605 0.9907 0.5971 0.5971 0.1383 0.3913 0.3913 0.5519 0.5519 0.0475 0.0467 0.0467 0.0883 0.1651 0.1651 0.3195 0.3195 0.2322 0.2322 0.6346 0.5859 0.4699 0.4699 0.5012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78156.86027951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.08166184 PAW double counting = 82176.94558208 -81780.29574320 entropy T*S EENTRO = 0.05823527 eigenvalues EBANDS = -5183.45228188 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.93110227 eV energy without entropy = -845.98933754 energy(sigma->0) = -845.95051403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 86) --------------------------------------- eigenvalue-minimisations : 3903 total energy-change (2. order) :-0.3240927E-03 (-0.9850610E-05) number of electron 560.0000001 magnetization augmentation part 41.6765570 magnetization Broyden mixing: rms(total) = 0.27817E-01 rms(broyden)= 0.27816E-01 rms(prec ) = 0.28926E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9678 2.9996 2.1542 2.1542 2.6185 2.4685 1.1306 2.2985 1.9988 1.9988 1.7802 1.7802 1.5221 1.3509 1.3509 1.0997 1.0997 0.9999 0.9999 0.5822 0.5822 0.0870 0.0870 0.4149 0.4149 0.0304 0.0304 0.1896 0.1896 0.1095 0.1991 0.1991 0.3002 0.3002 0.5879 0.5879 0.5879 0.5879 0.4494 0.4494 0.4532 0.4532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78157.02768002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.08110207 PAW double counting = 82175.56186872 -81778.91175209 entropy T*S EENTRO = 0.05613447 eigenvalues EBANDS = -5183.28282264 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.93142636 eV energy without entropy = -845.98756083 energy(sigma->0) = -845.95013785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 87) --------------------------------------- eigenvalue-minimisations : 2931 total energy-change (2. order) :-0.1055029E-03 (-0.1740634E-04) number of electron 560.0000001 magnetization augmentation part 41.6767455 magnetization Broyden mixing: rms(total) = 0.27750E-01 rms(broyden)= 0.27750E-01 rms(prec ) = 0.28860E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9637 2.4329 2.4329 3.0027 2.6291 2.4670 2.3242 1.0364 1.9766 1.9766 1.7584 1.7584 1.3609 1.3609 1.2803 1.1417 1.1417 1.0736 1.0736 0.6023 0.6023 0.1007 0.1007 0.4579 0.4579 0.2797 0.2797 0.5419 0.5419 0.6040 0.6040 0.5092 0.4712 0.4712 0.3441 0.3441 0.0392 0.0392 0.2338 0.2338 0.1039 0.1039 0.1813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78157.02612977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.08022626 PAW double counting = 82174.68021573 -81778.03003503 entropy T*S EENTRO = 0.05575510 eigenvalues EBANDS = -5183.28328729 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.93153186 eV energy without entropy = -845.98728697 energy(sigma->0) = -845.95011690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 88) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) :-0.8670785E-04 ( 0.2300954E-07) number of electron 560.0000001 magnetization augmentation part 41.6767318 magnetization Broyden mixing: rms(total) = 0.27952E-01 rms(broyden)= 0.27952E-01 rms(prec ) = 0.29059E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9961 3.0926 3.0926 2.9533 2.6656 2.4482 2.3268 1.9800 1.9800 1.7518 1.7518 0.5423 1.4372 1.4372 0.9441 0.9441 1.1913 1.1913 1.1059 1.0336 1.0336 0.1545 0.5467 0.5467 0.3919 0.3919 0.0453 0.6438 0.6438 0.5771 0.5771 0.0760 0.0760 0.5044 0.5044 0.0716 0.1018 0.2878 0.2878 0.4089 0.4089 0.2336 0.2336 0.2136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78157.05923923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.08026917 PAW double counting = 82174.82031131 -81778.17030367 entropy T*S EENTRO = 0.05537013 eigenvalues EBANDS = -5183.24974943 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.93161857 eV energy without entropy = -845.98698870 energy(sigma->0) = -845.95007528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 89) --------------------------------------- eigenvalue-minimisations : 2130 total energy-change (2. order) : 0.5251938E-04 (-0.2077807E-05) number of electron 560.0000001 magnetization augmentation part 41.6767281 magnetization Broyden mixing: rms(total) = 0.27127E-01 rms(broyden)= 0.27127E-01 rms(prec ) = 0.28233E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9887 3.2161 3.2161 2.9330 2.7102 2.5632 2.3298 1.9670 1.9670 1.7545 1.7545 1.4224 1.4224 0.9496 0.9496 0.4182 0.4182 1.2012 1.2012 1.1212 1.0279 1.0279 0.5448 0.5448 0.4289 0.4289 0.0990 0.6550 0.6550 0.5698 0.5698 0.0112 0.0577 0.0577 0.3155 0.3155 0.1005 0.1705 0.1705 0.1885 0.1885 0.5036 0.5036 0.4269 0.4269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78157.03584537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.08031625 PAW double counting = 82174.83030310 -81778.18027712 entropy T*S EENTRO = 0.05562854 eigenvalues EBANDS = -5183.27341458 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.93156605 eV energy without entropy = -845.98719459 energy(sigma->0) = -845.95010890 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 90) --------------------------------------- eigenvalue-minimisations : 1689 total energy-change (2. order) :-0.5977905E-05 (-0.1730949E-06) number of electron 560.0000001 magnetization augmentation part 41.6767281 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.87455214 -Hartree energ DENC = -78157.03888994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.08029616 PAW double counting = 82174.78095886 -81778.13096084 entropy T*S EENTRO = 0.05558260 eigenvalues EBANDS = -5183.27028200 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.93157203 eV energy without entropy = -845.98715463 energy(sigma->0) = -845.95009956 -------------------------------------------------------------------------------------------------------- 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 -90.1028 2 -90.1762 3 -89.9462 4 -89.9895 5 -89.7681 6 -90.1777 7 -90.0273 8 -89.9782 9 -90.1179 10 -89.5714 11 -89.9594 12 -90.1788 13 -90.1623 14 -89.9822 15 -90.2561 16 -90.1549 17 -90.8970 18 -90.0046 19 -90.1315 20 -90.1470 21 -90.1665 22 -90.0427 23 -90.0476 24 -90.3357 25 -89.9832 26 -90.3028 27 -90.1388 28 -90.9683 29 -90.5103 30 -90.2857 31 -90.4877 32 -75.4823 33 -76.0855 34 -76.0565 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-10.16184 -3.02321 0.14065 augment 336.17243 331.18097 330.06958 -0.04528 1.28731 2.06461 Kinetic 10544.23103 10463.62331 10444.87490 -2.03174 18.96115 32.35081 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -17.7186727 -25.3771455 -41.0465420 8.5044390 1.9807305 -0.1039413 in kB -12.7617258 -18.2776768 -29.5634286 6.1252510 1.4266045 -0.0748629 external PRESSURE = -20.2009437 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 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-.170E-01 -.253E-02 -.122E-01 -.263E+02 -.593E+02 -.179E+03 0.306E+02 0.626E+02 0.185E+03 -.427E+01 -.383E+01 -.578E+01 0.107E-01 -.368E-02 -.160E-01 0.522E+02 -.865E+02 -.110E+03 -.562E+02 0.921E+02 0.104E+03 0.307E+01 -.529E+01 0.543E+01 0.312E-02 -.267E-02 -.186E-01 ----------------------------------------------------------------------------------------------- -.108E+03 -.883E+02 0.863E+02 0.639E-13 0.711E-12 -.209E-11 0.108E+03 0.884E+02 -.906E+02 -.343E-01 0.180E-01 0.434E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.22251 1.26131 9.04344 0.011100 0.133915 0.209896 3.61639 1.20186 7.19583 -0.069851 -0.052183 0.068186 2.94370 0.85692 14.26142 0.006390 -0.016724 -0.028727 0.95336 3.86737 3.50655 -0.011915 -0.030187 0.107285 0.88511 3.71588 10.83686 -0.099315 0.473666 -0.543845 3.39957 3.60760 5.35624 -0.007328 0.011350 0.058996 3.34206 3.37444 12.55902 -0.117869 -0.019360 0.151881 1.23036 6.14443 8.94875 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0.11021 1.42344 7.87481 -0.074315 0.013841 -0.094797 8.73371 2.25378 15.43247 0.032157 0.069918 -0.021647 0.46855 5.08377 2.57039 -0.005280 0.004472 -0.024512 0.66453 5.14960 10.10374 -0.275606 0.200026 -0.520044 2.97805 7.24526 6.28421 -0.021344 0.083153 -0.078135 3.72320 6.70967 13.21923 -0.008171 -0.003633 -0.151475 1.58928 7.44464 2.49881 0.009519 -0.035195 -0.029920 1.37728 7.59736 9.65529 -0.042994 0.107650 -0.049230 4.08337 9.68223 6.28579 0.025490 -0.060890 -0.045726 3.65687 9.19997 13.85347 -0.077235 0.114297 0.083538 4.61780 7.90053 4.34818 0.045660 -0.003412 -0.044668 4.25961 8.49336 11.33067 0.257637 0.059142 -0.224833 2.24916 9.12422 4.50229 -0.052651 0.034763 -0.040207 1.80206 8.40271 12.17180 0.038718 -0.011460 -0.000774 2.67365 5.63953 8.39714 0.098874 0.022302 -0.138673 0.25361 6.27231 7.66067 -0.048257 0.062482 -0.153925 8.98563 5.24471 15.92062 0.018098 -0.001095 -0.064588 5.41072 9.63904 2.44869 0.000647 -0.005548 -0.046610 5.58200 0.79556 10.34351 0.090704 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2.51757 0.004471 -0.012912 0.000225 1.91994 2.91559 1.70414 0.010137 -0.012435 0.005908 0.90863 5.97807 2.57133 0.007654 0.004601 0.004951 2.02044 7.69333 1.66475 0.002137 -0.007095 0.023126 5.74587 0.83143 2.53578 0.006370 -0.010559 -0.015395 6.68857 2.58671 1.68167 0.006300 -0.008195 0.008650 5.74850 5.70069 2.54215 0.015056 0.013417 0.004108 6.74205 7.43679 1.66582 0.013502 -0.015166 0.017751 5.98465 2.20562 13.12542 -0.022321 0.013676 -0.005672 0.78366 0.14224 14.49894 -0.057333 -0.016331 0.001282 7.49991 8.36464 16.28074 0.095745 0.003893 0.016774 1.44588 2.63098 15.79680 0.007725 0.013363 -0.017820 1.18971 5.96519 15.50050 0.230844 0.008921 -0.057010 7.48707 5.17024 17.81093 -0.002733 -0.078320 -0.214170 4.82611 6.17695 18.71008 0.085777 -0.519257 -0.032135 3.96395 6.35073 17.38934 -0.881454 0.300257 -0.305737 ----------------------------------------------------------------------------------- total drift: 0.079862 0.049096 0.044451 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -845.9315720301 eV energy without entropy= -845.9871546293 energy(sigma->0) = -845.95009956 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.517 2.115 2 0.619 0.978 0.513 2.111 3 0.630 0.982 0.499 2.111 4 0.627 0.983 0.504 2.114 5 0.625 0.999 0.532 2.156 6 0.619 0.976 0.509 2.104 7 0.607 0.933 0.479 2.018 8 0.620 0.983 0.518 2.121 9 0.619 0.979 0.514 2.111 10 0.625 0.982 0.506 2.113 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 2.103 14 0.624 0.987 0.518 2.129 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.124 17 0.619 0.948 0.472 2.040 18 0.629 0.983 0.501 2.113 19 0.622 0.987 0.519 2.129 20 0.618 0.982 0.520 2.119 21 0.637 1.034 0.560 2.230 22 0.619 0.989 0.526 2.134 23 0.621 0.989 0.524 2.134 24 0.618 0.937 0.461 2.017 25 0.629 0.983 0.501 2.113 26 0.616 0.967 0.503 2.085 27 0.618 0.981 0.519 2.117 28 0.599 0.890 0.431 1.920 29 0.623 0.958 0.476 2.057 30 0.624 0.971 0.491 2.086 31 0.588 0.863 0.420 1.871 32 1.238 2.972 0.009 4.219 33 1.232 2.999 0.005 4.236 34 1.235 2.986 0.006 4.227 35 1.236 2.979 0.006 4.221 36 1.238 2.971 0.010 4.219 37 1.234 3.000 0.006 4.240 38 1.232 2.995 0.005 4.232 39 1.236 3.010 0.006 4.252 40 1.235 2.989 0.006 4.229 41 1.234 2.982 0.005 4.221 42 1.234 2.990 0.005 4.229 43 1.238 3.010 0.006 4.254 44 1.235 2.991 0.006 4.231 45 1.240 2.970 0.010 4.220 46 1.230 3.004 0.005 4.239 47 1.237 2.962 0.006 4.205 48 1.239 2.972 0.009 4.220 49 1.232 3.001 0.005 4.237 50 1.235 2.987 0.006 4.227 51 1.236 2.992 0.006 4.234 52 1.238 2.970 0.010 4.218 53 1.233 3.003 0.005 4.241 54 1.233 2.992 0.005 4.230 55 1.241 2.989 0.007 4.237 56 1.234 2.989 0.006 4.229 57 1.232 3.002 0.005 4.239 58 1.233 2.991 0.005 4.229 59 1.233 2.992 0.005 4.230 60 1.236 2.988 0.006 4.230 61 1.233 3.001 0.005 4.239 62 1.241 2.948 0.006 4.195 63 1.239 2.971 0.009 4.219 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 3.000 0.005 4.238 70 1.241 2.999 0.007 4.247 71 1.230 3.005 0.005 4.239 72 1.233 3.024 0.006 4.263 73 1.232 2.995 0.005 4.232 74 1.238 2.999 0.006 4.243 75 1.232 3.004 0.005 4.241 76 1.240 2.954 0.006 4.200 77 1.231 3.005 0.005 4.241 78 1.244 2.971 0.008 4.223 79 1.239 2.973 0.009 4.221 80 1.234 3.001 0.006 4.241 81 1.235 2.993 0.006 4.234 82 1.229 2.966 0.004 4.199 83 1.238 2.971 0.010 4.219 84 1.233 2.999 0.006 4.238 85 1.232 2.998 0.005 4.235 86 1.234 2.948 0.005 4.186 87 1.228 3.007 0.004 4.240 88 1.238 2.957 0.006 4.201 89 1.232 2.993 0.005 4.231 90 1.230 2.981 0.004 4.215 91 1.231 3.007 0.005 4.243 92 1.240 2.978 0.006 4.224 93 1.231 3.006 0.005 4.242 94 1.239 2.964 0.005 4.208 95 1.229 2.997 0.005 4.231 96 1.246 2.982 0.010 4.238 97 1.245 2.951 0.011 4.207 98 1.245 2.960 0.011 4.216 99 1.241 2.966 0.010 4.217 100 1.247 2.933 0.010 4.190 101 1.256 2.958 0.016 4.230 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.139 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 0.148 0.006 0.000 0.154 112 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.156 115 0.154 0.006 0.000 0.160 116 0.151 0.005 0.000 0.157 117 0.148 0.006 0.000 0.155 -------------------------------------------------- tot 108.10 239.20 16.06 363.37 total amount of memory used by VASP MPI-rank0 426136. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12070. 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): 1223.680 User time (sec): 924.307 System time (sec): 299.373 Elapsed time (sec): 1225.601 Maximum memory used (kb): 965728. Average memory used (kb): N/A Minor page faults: 451181 Major page faults: 0 Voluntary context switches: 54228