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 09:19:08 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 0.303 0.088 0.609- 55 1.62 45 1.63 78 1.63 35 1.64 4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.091 0.381 0.463- 43 1.59 37 1.62 49 1.63 72 1.63 6 0.349 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.343 0.347 0.536- 39 1.63 43 1.64 35 1.65 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 51 1.64 94 1.65 11 0.111 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.086 0.875 0.464- 53 1.62 33 1.62 88 1.63 59 1.63 13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.344 0.839 0.539- 57 1.62 51 1.62 55 1.62 59 1.63 15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.812 0.123 0.617- 66 1.64 76 1.65 47 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 0.353 0.536- 72 1.58 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 0.816 0.657 0.652- 92 1.62 97 1.65 82 1.66 62 1.68 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 0.964 0.387 0.651- 98 1.62 70 1.63 62 1.66 47 1.67 30 0.540 0.221 0.650- 95 1.61 78 1.62 96 1.65 76 1.68 31 0.567 0.515 0.707- 95 1.66 100 1.68 92 1.69 94 1.74 101 2.10 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 0.302 0.187 0.553- 3 1.64 7 1.65 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 0.358 0.436 0.595- 10 1.61 7 1.63 40 0.462 0.310 0.184- 6 1.63 18 1.63 41 0.446 0.376 0.481- 19 1.62 7 1.67 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 0.151 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 0.658- 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 0.381 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 0.945 0.591- 3 1.62 14 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 0.863 0.520- 14 1.63 12 1.63 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 0.679- 29 1.66 24 1.68 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 0.784 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 1.58 5 1.63 73 0.714 0.407 0.195- 20 1.62 18 1.63 74 0.704 0.436 0.514- 21 1.60 19 1.63 75 0.756 0.099 0.360- 15 1.62 16 1.62 76 0.666 0.105 0.652- 17 1.65 30 1.68 77 0.506 0.187 0.338- 15 1.62 2 1.62 78 0.393 0.148 0.662- 30 1.62 3 1.63 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 0.834 0.718 0.586- 28 1.65 24 1.66 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 0.884 0.979 0.594- 17 1.66 28 1.72 87 0.982 0.836 0.183- 27 1.62 11 1.62 88 0.934 0.830 0.486- 12 1.63 28 1.68 89 0.724 0.911 0.192- 27 1.62 25 1.63 90 0.691 0.907 0.519- 28 1.64 26 1.66 91 0.774 0.623 0.360- 22 1.61 23 1.62 92 0.666 0.585 0.655- 24 1.62 31 1.69 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.423 0.593 0.677- 10 1.65 31 1.74 95 0.549 0.350 0.693- 30 1.61 31 1.66 96 0.541 0.270 0.583- 110 0.98 30 1.65 97 0.830 0.780 0.699- 112 0.97 24 1.65 98 0.121 0.366 0.673- 113 0.98 29 1.62 99 0.177 0.647 0.630- 114 0.98 10 1.63 100 0.667 0.506 0.765- 115 0.96 31 1.68 101 0.443 0.595 0.772- 116 1.01 117 1.06 31 2.10 102 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 0.227 0.560- 96 0.98 111 0.081 0.015 0.619- 45 0.98 112 0.769 0.858 0.695- 97 0.97 113 0.148 0.270 0.674- 98 0.98 114 0.119 0.613 0.661- 99 0.98 115 0.762 0.530 0.762- 100 0.96 116 0.500 0.629 0.805- 101 1.01 117 0.410 0.651 0.735- 101 1.06 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 0.303116760 0.088380800 0.608965300 0.097837850 0.396884080 0.149675610 0.090833690 0.381338180 0.462566510 0.348877110 0.370226080 0.228628800 0.343192690 0.346613790 0.536442200 0.126263950 0.630565070 0.381973250 0.377020630 0.623635060 0.306661370 0.331871980 0.590274460 0.617441610 0.110924510 0.895398760 0.146582620 0.085695800 0.875370290 0.463563250 0.357028540 0.871129810 0.228494140 0.343822460 0.839313420 0.539244180 0.622203930 0.172576020 0.386729050 0.866874770 0.098288940 0.308200490 0.811837670 0.123040250 0.617188530 0.594074430 0.368386390 0.148537670 0.597427490 0.424065810 0.460984870 0.844310140 0.346934370 0.229486500 0.835781990 0.353356070 0.536087550 0.629582630 0.678201850 0.385145050 0.873272220 0.604005720 0.305074550 0.815566660 0.656907630 0.651608060 0.601381020 0.868912000 0.147600060 0.587447680 0.924258020 0.463225340 0.854407730 0.849685990 0.226434890 0.838784010 0.856017420 0.545030180 0.964356210 0.387072840 0.650869750 0.539721530 0.221278120 0.650216360 0.567427290 0.515456480 0.706698190 0.068880470 0.016597420 0.103352750 0.078795040 0.030116140 0.438489050 0.298766660 0.242137380 0.268415090 0.302120170 0.187327960 0.552581000 0.151710360 0.270056660 0.107601940 0.153480100 0.277950270 0.414990090 0.415466680 0.490956790 0.267892510 0.357659630 0.435836770 0.594959450 0.462478430 0.310303500 0.184092420 0.445737650 0.376314110 0.480661710 0.220011690 0.436887430 0.194407420 0.196088280 0.406833140 0.513603270 0.264636230 0.071637870 0.356300840 0.151210760 0.071645630 0.636887300 0.011309780 0.146078830 0.336132900 0.895899170 0.231374220 0.658469680 0.048084850 0.521716000 0.109715960 0.068196260 0.528471950 0.431273550 0.305619540 0.743536570 0.268238630 0.381294560 0.689080640 0.564464660 0.163098530 0.763997970 0.106660480 0.141341520 0.779670260 0.412131620 0.419051070 0.993628100 0.268306190 0.374530670 0.944625020 0.591459810 0.473896150 0.810783380 0.185600020 0.437137360 0.871621810 0.483644420 0.230817350 0.936363140 0.192178080 0.185029930 0.863130530 0.519502660 0.274380060 0.578750610 0.358428320 0.026026410 0.643688400 0.326992240 0.921904550 0.537678630 0.679104830 0.555269620 0.989196100 0.104521440 0.572846940 0.081643320 0.441507980 0.814734990 0.196299270 0.256496980 0.783873780 0.200679580 0.556127780 0.647796590 0.238209030 0.108284560 0.656113790 0.326076100 0.410219240 0.876381810 0.446273250 0.283566260 0.920681500 0.429230500 0.585890630 0.972420920 0.330706880 0.185903040 0.943760340 0.327880310 0.487133410 0.713569880 0.406696550 0.194557140 0.703774460 0.436352540 0.514373680 0.756106810 0.098888730 0.359836870 0.666431960 0.104934500 0.652116910 0.505562790 0.187344010 0.337930610 0.392839920 0.148156150 0.662331060 0.551502030 0.490389150 0.105728730 0.585170850 0.580413760 0.438077880 0.823459700 0.697077910 0.251438030 0.834360790 0.718193640 0.585765430 0.651912480 0.737256710 0.107520710 0.645745510 0.832111690 0.410940420 0.886870190 0.946000990 0.281582690 0.884398340 0.979207890 0.594088940 0.982408670 0.836009010 0.182875660 0.933956330 0.829988440 0.486017190 0.724076780 0.910925840 0.191642820 0.691132520 0.906938150 0.519206320 0.773522520 0.623413830 0.359786520 0.666309720 0.584623520 0.654898900 0.517488120 0.682834440 0.334225970 0.423407060 0.593028630 0.676683210 0.549214000 0.349650650 0.693154320 0.540976310 0.270419610 0.582699190 0.830177630 0.779908860 0.699329970 0.120963020 0.366245300 0.673006080 0.176960200 0.647180560 0.629995720 0.666702320 0.506290670 0.764973010 0.443209320 0.595239910 0.771825600 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 0.614275490 0.226916090 0.560318610 0.080886030 0.014761140 0.619010180 0.768811600 0.857985880 0.694912760 0.148428680 0.269572900 0.674416950 0.119337210 0.613357190 0.661047990 0.762434060 0.530128390 0.762363510 0.500393760 0.629186560 0.804959120 0.410024850 0.650592100 0.735424080 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 0.30311676 0.08838080 0.60896530 0.09783785 0.39688408 0.14967561 0.09083369 0.38133818 0.46256651 0.34887711 0.37022608 0.22862880 0.34319269 0.34661379 0.53644220 0.12626395 0.63056507 0.38197325 0.37702063 0.62363506 0.30666137 0.33187198 0.59027446 0.61744161 0.11092451 0.89539876 0.14658262 0.08569580 0.87537029 0.46356325 0.35702854 0.87112981 0.22849414 0.34382246 0.83931342 0.53924418 0.62220393 0.17257602 0.38672905 0.86687477 0.09828894 0.30820049 0.81183767 0.12304025 0.61718853 0.59407443 0.36838639 0.14853767 0.59742749 0.42406581 0.46098487 0.84431014 0.34693437 0.22948650 0.83578199 0.35335607 0.53608755 0.62958263 0.67820185 0.38514505 0.87327222 0.60400572 0.30507455 0.81556666 0.65690763 0.65160806 0.60138102 0.86891200 0.14760006 0.58744768 0.92425802 0.46322534 0.85440773 0.84968599 0.22643489 0.83878401 0.85601742 0.54503018 0.96435621 0.38707284 0.65086975 0.53972153 0.22127812 0.65021636 0.56742729 0.51545648 0.70669819 0.06888047 0.01659742 0.10335275 0.07879504 0.03011614 0.43848905 0.29876666 0.24213738 0.26841509 0.30212017 0.18732796 0.55258100 0.15171036 0.27005666 0.10760194 0.15348010 0.27795027 0.41499009 0.41546668 0.49095679 0.26789251 0.35765963 0.43583677 0.59495945 0.46247843 0.31030350 0.18409242 0.44573765 0.37631411 0.48066171 0.22001169 0.43688743 0.19440742 0.19608828 0.40683314 0.51360327 0.26463623 0.07163787 0.35630084 0.15121076 0.07164563 0.63688730 0.01130978 0.14607883 0.33613290 0.89589917 0.23137422 0.65846968 0.04808485 0.52171600 0.10971596 0.06819626 0.52847195 0.43127355 0.30561954 0.74353657 0.26823863 0.38129456 0.68908064 0.56446466 0.16309853 0.76399797 0.10666048 0.14134152 0.77967026 0.41213162 0.41905107 0.99362810 0.26830619 0.37453067 0.94462502 0.59145981 0.47389615 0.81078338 0.18560002 0.43713736 0.87162181 0.48364442 0.23081735 0.93636314 0.19217808 0.18502993 0.86313053 0.51950266 0.27438006 0.57875061 0.35842832 0.02602641 0.64368840 0.32699224 0.92190455 0.53767863 0.67910483 0.55526962 0.98919610 0.10452144 0.57284694 0.08164332 0.44150798 0.81473499 0.19629927 0.25649698 0.78387378 0.20067958 0.55612778 0.64779659 0.23820903 0.10828456 0.65611379 0.32607610 0.41021924 0.87638181 0.44627325 0.28356626 0.92068150 0.42923050 0.58589063 0.97242092 0.33070688 0.18590304 0.94376034 0.32788031 0.48713341 0.71356988 0.40669655 0.19455714 0.70377446 0.43635254 0.51437368 0.75610681 0.09888873 0.35983687 0.66643196 0.10493450 0.65211691 0.50556279 0.18734401 0.33793061 0.39283992 0.14815615 0.66233106 0.55150203 0.49038915 0.10572873 0.58517085 0.58041376 0.43807788 0.82345970 0.69707791 0.25143803 0.83436079 0.71819364 0.58576543 0.65191248 0.73725671 0.10752071 0.64574551 0.83211169 0.41094042 0.88687019 0.94600099 0.28158269 0.88439834 0.97920789 0.59408894 0.98240867 0.83600901 0.18287566 0.93395633 0.82998844 0.48601719 0.72407678 0.91092584 0.19164282 0.69113252 0.90693815 0.51920632 0.77352252 0.62341383 0.35978652 0.66630972 0.58462352 0.65489890 0.51748812 0.68283444 0.33422597 0.42340706 0.59302863 0.67668321 0.54921400 0.34965065 0.69315432 0.54097631 0.27041961 0.58269919 0.83017763 0.77990886 0.69932997 0.12096302 0.36624530 0.67300608 0.17696020 0.64718056 0.62999572 0.66670232 0.50629067 0.76497301 0.44320932 0.59523991 0.77182560 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 0.61427549 0.22691609 0.56031861 0.08088603 0.01476114 0.61901018 0.76881160 0.85798588 0.69491276 0.14842868 0.26957290 0.67441695 0.11933721 0.61335719 0.66104799 0.76243406 0.53012839 0.76236351 0.50039376 0.62918656 0.80495912 0.41002485 0.65059210 0.73542408 position of ions in cartesian coordinates (Angst): 1.22250913 1.26131072 9.04343871 3.61638795 1.20185624 7.19583206 2.95366671 0.86121080 14.26664418 0.95336332 3.86736548 3.50655229 0.88511254 3.71588125 10.83686017 3.39957020 3.60760140 5.35624237 3.34417939 3.37751569 12.56759620 1.23035633 6.14442782 8.94874707 3.67380967 6.07689959 7.18436444 3.23386677 5.75182323 14.46522446 1.08088392 8.72505205 3.43409071 0.83504730 8.52988822 10.86021148 3.47900034 8.48856763 5.35308759 3.35031607 8.17853854 12.63324009 6.06295420 1.68163596 9.06016443 8.44710516 0.95775888 7.22042246 7.91080604 1.19894357 14.45929538 5.78885135 3.58967487 3.47989300 5.82152464 4.13223295 10.79980602 8.22722818 3.38063952 5.37633629 8.14412716 3.44321462 12.55928757 6.13485461 6.60861585 9.02305498 8.50944396 5.88562502 7.14718893 7.94714252 6.40111816 15.26566512 5.86004910 8.46695658 3.45792697 5.72427818 9.00626591 10.85229503 8.32562233 8.27961219 5.30484414 8.17337980 8.34130767 12.76879265 9.39699550 3.77176162 15.24836822 5.25921930 2.15620481 15.23306081 5.52919309 5.02277289 16.55629905 0.67119334 0.16173057 2.42131515 0.76780408 0.29346131 10.27278115 2.91127794 2.35946411 6.28834284 2.94395561 1.82538359 12.94569084 1.47831430 2.63151851 2.52086382 1.49555921 2.70843637 9.72225503 4.04844028 4.78404007 6.27610000 3.48514989 4.24693295 13.93851961 4.50653782 3.02369660 4.31285831 4.34341030 3.66692511 11.26078873 2.14386431 4.25717092 4.55451483 1.91074695 3.96431230 12.03253306 2.57870011 0.69806233 8.34730206 1.47344603 0.69813795 14.92079186 0.11020612 1.42343886 7.87481402 8.72992820 2.25458444 15.42641695 0.46855417 5.08376765 2.57039040 0.66452618 5.14959979 10.10373872 2.97805460 7.24525827 6.28420879 3.71545621 6.71462226 13.22409743 1.58928427 7.44464070 2.49880759 1.37727700 7.59735651 9.65528771 4.08336772 9.68223017 6.28579156 3.64954670 9.20472847 13.85653116 4.61779573 7.90053271 4.34817788 4.25960632 8.49336184 11.33066671 2.24915812 9.12422207 4.50228656 1.80299085 8.41062009 12.17074208 2.67364711 5.63953114 8.39714398 0.25360967 6.27230575 7.66066956 8.98333294 5.23931263 15.90985064 5.41072486 9.63904334 2.44869485 5.58200389 0.79555864 10.34350767 7.93903846 1.91280290 6.00912917 7.63831695 1.95548604 13.02878367 6.31233727 2.32118502 2.53685602 6.39338273 3.17738986 9.61048508 8.53974480 4.34862936 6.64329960 8.97141515 4.18255935 13.72605819 9.47558062 3.22251366 4.35527693 9.19630276 3.19497066 11.41240565 6.95325325 3.96298133 4.55802242 6.85780355 4.25195878 12.05058198 7.36774671 0.96360343 8.43014304 6.49392628 1.02251535 15.27758629 4.92636561 1.82553998 7.91693019 3.82795789 1.44368094 15.51688013 5.37401226 4.77850880 2.47697885 5.70209202 5.65573741 10.26314839 8.02405482 6.79255022 5.89060971 8.13027853 6.99830865 13.72312505 6.35244382 7.18406530 2.51896079 6.29235089 8.10836258 9.62738066 8.64194693 9.21813637 6.59682915 8.61786043 9.54171503 13.91812558 9.57290445 8.14633932 4.28435244 9.10076935 8.08767296 11.38625520 7.05563585 8.87635288 4.48974666 6.73461644 8.83749555 12.16379952 7.53745096 6.07474385 8.42896346 6.49273513 5.69675866 15.34276186 5.04256984 6.65375729 7.83013907 4.12581388 5.77866074 15.85311771 5.35171696 3.40710782 16.23899760 5.27144628 2.63505521 13.65129016 8.08951648 7.59968150 16.38367875 1.17870238 3.56881140 15.76697108 1.72435682 6.30633447 14.75933813 6.49656075 4.93345830 17.92154289 4.31877344 5.80020816 18.08208317 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 5.98569694 2.21114299 13.12696509 0.78817936 0.14383727 14.50197241 7.49154625 8.36048897 16.28019377 1.44633656 2.62680460 15.80002449 1.16285996 5.97674873 15.48682077 7.42940146 5.16574067 17.86040836 4.87599692 6.13099518 18.85832468 3.99541335 6.33957761 17.22928001 -------------------------------------------------------------------------------------------------------- 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 426137. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12071. 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 1358 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4240331E+04 (-0.2386092E+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 = 46158.77936114 -Hartree energ DENC = -76267.26405610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.29559872 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00389457 eigenvalues EBANDS = -1924.54420804 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4240.33050671 eV energy without entropy = 4240.32661214 energy(sigma->0) = 4240.32920852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3351 total energy-change (2. order) :-0.4665466E+04 (-0.4570165E+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 = 46158.77936114 -Hartree energ DENC = -76267.26405610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.29559872 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01368223 eigenvalues EBANDS = -6590.02032630 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.13582389 eV energy without entropy = -425.14950612 energy(sigma->0) = -425.14038463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5166823E+03 (-0.5143907E+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 = 46158.77936114 -Hartree energ DENC = -76267.26405610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.29559872 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01178928 eigenvalues EBANDS = -7106.70071904 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -941.81810959 eV energy without entropy = -941.82989887 energy(sigma->0) = -941.82203935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.1240969E+02 (-0.1236266E+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 = 46158.77936114 -Hartree energ DENC = -76267.26405610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.29559872 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01177386 eigenvalues EBANDS = -7119.11039844 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.22780441 eV energy without entropy = -954.23957827 energy(sigma->0) = -954.23172903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4083017E+00 (-0.4077373E+00) number of electron 560.0000104 magnetization augmentation part 51.8941138 magnetization Broyden mixing: rms(total) = 0.81144E+01 rms(broyden)= 0.81088E+01 rms(prec ) = 0.84264E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -76267.26405610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.29559872 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01176660 eigenvalues EBANDS = -7119.51869285 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.63610608 eV energy without entropy = -954.64787268 energy(sigma->0) = -954.64002828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) : 0.1080117E+03 (-0.4697987E+02) number of electron 560.0000089 magnetization augmentation part 42.2595120 magnetization Broyden mixing: rms(total) = 0.37499E+01 rms(broyden)= 0.37476E+01 rms(prec ) = 0.37830E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1345 1.1345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -77582.55392909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.03940341 PAW double counting = 45852.22898024 -45455.58495976 entropy T*S EENTRO = 0.01168660 eigenvalues EBANDS = -5756.26210028 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.62438675 eV energy without entropy = -846.63607335 energy(sigma->0) = -846.62828229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4850663E+00 (-0.1453528E+01) number of electron 560.0000089 magnetization augmentation part 41.5716011 magnetization Broyden mixing: rms(total) = 0.14557E+01 rms(broyden)= 0.14555E+01 rms(prec ) = 0.14844E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2773 1.2773 1.2773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -77801.30780389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.14660993 PAW double counting = 65414.80754873 -65017.85438292 entropy T*S EENTRO = 0.01186410 eigenvalues EBANDS = -5548.43968859 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13932050 eV energy without entropy = -846.15118460 energy(sigma->0) = -846.14327520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3654693E+00 (-0.9763848E-01) number of electron 560.0000089 magnetization augmentation part 41.7849855 magnetization Broyden mixing: rms(total) = 0.59451E+00 rms(broyden)= 0.59449E+00 rms(prec ) = 0.61279E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5590 1.0861 1.0861 2.5048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -77908.53194004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.06994000 PAW double counting = 75344.10433658 -74947.19850775 entropy T*S EENTRO = 0.01499242 eigenvalues EBANDS = -5444.72920454 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.77385119 eV energy without entropy = -845.78884360 energy(sigma->0) = -845.77884866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.8112114E-01 (-0.4296132E-01) number of electron 560.0000089 magnetization augmentation part 41.7095172 magnetization Broyden mixing: rms(total) = 0.87273E-01 rms(broyden)= 0.87203E-01 rms(prec ) = 0.10161E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4886 2.5181 1.3698 1.0333 1.0333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78046.82236984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.99330683 PAW double counting = 83196.65888121 -82800.31322438 entropy T*S EENTRO = 0.02304694 eigenvalues EBANDS = -5311.72890295 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.69273005 eV energy without entropy = -845.71577699 energy(sigma->0) = -845.70041236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.1319083E-01 (-0.7271652E-02) number of electron 560.0000091 magnetization augmentation part 41.6698264 magnetization Broyden mixing: rms(total) = 0.81339E-01 rms(broyden)= 0.81044E-01 rms(prec ) = 0.97673E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2643 2.5283 1.4222 1.0241 1.0241 0.3227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78075.80982606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.51463934 PAW double counting = 82754.68076874 -82358.29549925 entropy T*S EENTRO = 0.05208328 eigenvalues EBANDS = -5283.31823740 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.67953922 eV energy without entropy = -845.73162251 energy(sigma->0) = -845.69690032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.1164234E-01 (-0.1548573E-02) number of electron 560.0000089 magnetization augmentation part 41.6800223 magnetization Broyden mixing: rms(total) = 0.67593E-01 rms(broyden)= 0.67462E-01 rms(prec ) = 0.82545E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1747 2.5217 1.5946 1.0371 1.0371 0.4288 0.4288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78081.83409883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.55015623 PAW double counting = 82695.99965575 -82299.58714570 entropy T*S EENTRO = 0.07526149 eigenvalues EBANDS = -5277.36825795 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.66789688 eV energy without entropy = -845.74315837 energy(sigma->0) = -845.69298404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 4029 total energy-change (2. order) : 0.1493104E-01 (-0.6241167E-03) number of electron 560.0000090 magnetization augmentation part 41.6755977 magnetization Broyden mixing: rms(total) = 0.82395E-01 rms(broyden)= 0.82233E-01 rms(prec ) = 0.10525E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0560 2.5264 1.6183 1.0366 1.0366 0.4494 0.4494 0.2752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78089.04691666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.63309667 PAW double counting = 82558.67246010 -82162.23975445 entropy T*S EENTRO = 0.10715309 eigenvalues EBANDS = -5270.27553672 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.65296584 eV energy without entropy = -845.76011893 energy(sigma->0) = -845.68868353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3336 total energy-change (2. order) :-0.7500446E-02 (-0.2855747E-03) number of electron 560.0000090 magnetization augmentation part 41.6761800 magnetization Broyden mixing: rms(total) = 0.65229E-01 rms(broyden)= 0.65180E-01 rms(prec ) = 0.83172E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1149 2.5291 1.7988 1.0379 1.0379 0.7904 0.7904 0.5801 0.3544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78089.32472011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.64187297 PAW double counting = 82553.10409337 -82156.66837723 entropy T*S EENTRO = 0.08002985 eigenvalues EBANDS = -5269.98989727 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.66046628 eV energy without entropy = -845.74049613 energy(sigma->0) = -845.68714290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3759 total energy-change (2. order) : 0.2932321E-02 (-0.1420855E-03) number of electron 560.0000088 magnetization augmentation part 41.6758551 magnetization Broyden mixing: rms(total) = 0.35923E-01 rms(broyden)= 0.35227E-01 rms(prec ) = 0.46427E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1441 2.6034 2.1747 0.6167 1.0484 1.0484 0.8319 0.8319 0.7958 0.3462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78104.76399181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74623506 PAW double counting = 82384.01633753 -81987.53746883 entropy T*S EENTRO = 0.06366184 eigenvalues EBANDS = -5254.67883990 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.65753396 eV energy without entropy = -845.72119581 energy(sigma->0) = -845.67875458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.1910549E-02 (-0.1025100E-02) number of electron 560.0000088 magnetization augmentation part 41.6848357 magnetization Broyden mixing: rms(total) = 0.27721E-01 rms(broyden)= 0.27628E-01 rms(prec ) = 0.36114E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1939 2.7564 2.4970 0.6287 0.8361 0.8361 1.0846 1.0846 0.9620 0.9024 0.3509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78121.72611820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82667426 PAW double counting = 82240.22383881 -81843.66893557 entropy T*S EENTRO = 0.05827890 eigenvalues EBANDS = -5237.86589375 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.65562341 eV energy without entropy = -845.71390231 energy(sigma->0) = -845.67504971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3426 total energy-change (2. order) :-0.6814790E-03 (-0.3452077E-03) number of electron 560.0000088 magnetization augmentation part 41.6851167 magnetization Broyden mixing: rms(total) = 0.25649E-01 rms(broyden)= 0.25609E-01 rms(prec ) = 0.31596E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1990 2.7637 2.5485 0.6300 1.2128 1.2128 1.0869 1.0869 0.8096 0.8096 0.6787 0.3497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78136.32813336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89548057 PAW double counting = 82159.54109074 -81762.95552221 entropy T*S EENTRO = 0.05521874 eigenvalues EBANDS = -5223.36097151 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.65630489 eV energy without entropy = -845.71152363 energy(sigma->0) = -845.67471114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3291 total energy-change (2. order) :-0.3314443E-02 (-0.4192553E-03) number of electron 560.0000089 magnetization augmentation part 41.6831962 magnetization Broyden mixing: rms(total) = 0.21799E-01 rms(broyden)= 0.21690E-01 rms(prec ) = 0.27123E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2140 2.8765 2.5408 0.6311 1.3564 1.3564 1.1174 1.1174 0.8792 0.8792 0.7318 0.7318 0.3496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78144.81565382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.93563129 PAW double counting = 82190.54773087 -81793.96121787 entropy T*S EENTRO = 0.05196901 eigenvalues EBANDS = -5214.91461095 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.65961934 eV energy without entropy = -845.71158834 energy(sigma->0) = -845.67694234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 4029 total energy-change (2. order) :-0.6636762E-02 (-0.2727690E-03) number of electron 560.0000089 magnetization augmentation part 41.6822514 magnetization Broyden mixing: rms(total) = 0.33096E-01 rms(broyden)= 0.33042E-01 rms(prec ) = 0.38657E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2567 2.8765 2.7005 0.6317 1.8891 1.2037 1.2037 1.1126 1.0452 1.0452 0.7783 0.7783 0.7221 0.3498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78154.50533711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96350683 PAW double counting = 82226.68646182 -81830.09653649 entropy T*S EENTRO = 0.05087222 eigenvalues EBANDS = -5205.26175550 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.66625610 eV energy without entropy = -845.71712831 energy(sigma->0) = -845.68321350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 4245 total energy-change (2. order) :-0.8967014E-02 (-0.5686188E-03) number of electron 560.0000089 magnetization augmentation part 41.6814327 magnetization Broyden mixing: rms(total) = 0.36073E-01 rms(broyden)= 0.36067E-01 rms(prec ) = 0.42127E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1733 2.9142 2.6838 0.6317 1.8049 1.1889 1.1889 1.1915 1.0475 1.0475 0.7775 0.7775 0.7138 0.3498 0.1093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78161.80072269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97968810 PAW double counting = 82232.15334670 -81835.56611577 entropy T*S EENTRO = 0.05062812 eigenvalues EBANDS = -5197.98857970 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.67522311 eV energy without entropy = -845.72585123 energy(sigma->0) = -845.69209915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.3225135E-02 (-0.1030046E-02) number of electron 560.0000089 magnetization augmentation part 41.6824446 magnetization Broyden mixing: rms(total) = 0.44808E-01 rms(broyden)= 0.44805E-01 rms(prec ) = 0.51184E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1473 2.9796 2.6545 1.8860 0.6315 1.2044 1.2044 1.2521 1.0316 1.0316 0.7878 0.7878 0.7175 0.3497 0.3684 0.3217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78162.47012130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98107939 PAW double counting = 82229.62718806 -81833.04005119 entropy T*S EENTRO = 0.05037154 eigenvalues EBANDS = -5197.32344689 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.67844825 eV energy without entropy = -845.72881979 energy(sigma->0) = -845.69523876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.1313881E-02 (-0.1323532E-03) number of electron 560.0000089 magnetization augmentation part 41.6825461 magnetization Broyden mixing: rms(total) = 0.48066E-01 rms(broyden)= 0.48064E-01 rms(prec ) = 0.54197E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1106 3.0065 2.6415 1.8652 0.6303 1.1964 1.1964 1.2857 1.0165 1.0165 0.7962 0.7962 0.5664 0.7041 0.3498 0.3511 0.3511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78163.68087151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98343689 PAW double counting = 82225.38709933 -81828.80030787 entropy T*S EENTRO = 0.05061866 eigenvalues EBANDS = -5196.11626977 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.67976213 eV energy without entropy = -845.73038079 energy(sigma->0) = -845.69663502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) : 0.1210528E-04 (-0.2243540E-04) number of electron 560.0000089 magnetization augmentation part 41.6827178 magnetization Broyden mixing: rms(total) = 0.50054E-01 rms(broyden)= 0.50054E-01 rms(prec ) = 0.55902E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2713 3.6534 1.9087 2.5396 2.1775 0.6321 1.0648 1.0648 1.2177 1.2177 1.1761 1.0589 0.7734 0.7734 0.7870 0.7870 0.3497 0.4311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78164.30573510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98236190 PAW double counting = 82215.87212927 -81819.28353806 entropy T*S EENTRO = 0.05076625 eigenvalues EBANDS = -5195.49226641 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.67975002 eV energy without entropy = -845.73051627 energy(sigma->0) = -845.69667211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 4380 total energy-change (2. order) : 0.6650974E-02 (-0.3349983E-03) number of electron 560.0000088 magnetization augmentation part 41.6839400 magnetization Broyden mixing: rms(total) = 0.53878E-01 rms(broyden)= 0.53858E-01 rms(prec ) = 0.57627E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2929 2.6105 3.7648 2.5109 2.5109 0.6321 1.0925 1.0925 1.1302 1.1302 1.1015 1.1015 0.8065 0.8065 0.7563 0.7563 0.7099 0.3497 0.4103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78166.29791383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97597024 PAW double counting = 82171.61680153 -81775.01912011 entropy T*S EENTRO = 0.05213934 eigenvalues EBANDS = -5193.49750835 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.67309905 eV energy without entropy = -845.72523839 energy(sigma->0) = -845.69047883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 3930 total energy-change (2. order) : 0.3321747E-02 (-0.5245307E-03) number of electron 560.0000088 magnetization augmentation part 41.6845743 magnetization Broyden mixing: rms(total) = 0.51553E-01 rms(broyden)= 0.51546E-01 rms(prec ) = 0.54548E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2294 2.6122 3.7630 2.5156 2.5156 0.6321 1.1030 1.1030 1.1325 1.1325 1.1025 1.1025 0.8047 0.8047 0.7578 0.7578 0.7088 0.3497 0.4127 0.0490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78165.59002165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97885701 PAW double counting = 82177.20644585 -81780.61060387 entropy T*S EENTRO = 0.05346022 eigenvalues EBANDS = -5194.20444701 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.66977730 eV energy without entropy = -845.72323752 energy(sigma->0) = -845.68759738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.9427070E-03 (-0.3675549E-03) number of electron 560.0000088 magnetization augmentation part 41.6852025 magnetization Broyden mixing: rms(total) = 0.48914E-01 rms(broyden)= 0.48913E-01 rms(prec ) = 0.51801E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1912 3.7890 2.6777 2.5025 2.5025 0.6321 1.0793 1.0793 1.1392 1.1392 1.1162 1.1162 0.8129 0.8129 0.7598 0.7598 0.7367 0.3497 0.4073 0.2056 0.2056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78165.78809462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97680300 PAW double counting = 82170.71925219 -81774.12234592 entropy T*S EENTRO = 0.05349971 eigenvalues EBANDS = -5194.00636651 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.67072001 eV energy without entropy = -845.72421972 energy(sigma->0) = -845.68855324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.6395559E-03 (-0.5750582E-05) number of electron 560.0000088 magnetization augmentation part 41.6853598 magnetization Broyden mixing: rms(total) = 0.48301E-01 rms(broyden)= 0.48300E-01 rms(prec ) = 0.51126E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3148 3.4083 4.1726 2.6661 2.4549 0.6321 1.2449 1.2449 1.4990 1.0585 1.0585 1.1161 1.1161 1.1171 0.7741 0.7741 0.8060 0.8060 0.4726 0.4726 0.3497 0.3675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78165.80621025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97543643 PAW double counting = 82166.63166697 -81770.03568490 entropy T*S EENTRO = 0.05419638 eigenvalues EBANDS = -5193.98601722 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.67008045 eV energy without entropy = -845.72427684 energy(sigma->0) = -845.68814591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 4533 total energy-change (2. order) : 0.7199423E-02 (-0.5996411E-03) number of electron 560.0000088 magnetization augmentation part 41.6860265 magnetization Broyden mixing: rms(total) = 0.40727E-01 rms(broyden)= 0.40683E-01 rms(prec ) = 0.45115E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2569 3.4188 4.1621 2.6591 2.4538 1.2529 1.2529 0.6321 1.4786 1.0592 1.0592 1.1233 1.1233 1.1257 0.7738 0.7738 0.8045 0.8045 0.4708 0.4708 0.3497 0.3664 0.0358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78165.46058583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97087433 PAW double counting = 82180.21129313 -81783.62619165 entropy T*S EENTRO = 0.07341593 eigenvalues EBANDS = -5194.32821908 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.66288103 eV energy without entropy = -845.73629696 energy(sigma->0) = -845.68735301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.9609462E-03 (-0.9616501E-03) number of electron 560.0000088 magnetization augmentation part 41.6852303 magnetization Broyden mixing: rms(total) = 0.31898E-01 rms(broyden)= 0.31891E-01 rms(prec ) = 0.36042E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2028 3.3659 4.2629 2.6385 2.4135 0.6321 1.1974 1.1974 1.5610 1.0841 1.0841 1.0988 1.0988 1.1096 0.7738 0.7738 0.7933 0.7933 0.4821 0.4821 0.3497 0.3580 0.0262 0.0878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78165.47085419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97090131 PAW double counting = 82180.14049137 -81783.55538633 entropy T*S EENTRO = 0.07325077 eigenvalues EBANDS = -5194.31877704 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.66384198 eV energy without entropy = -845.73709274 energy(sigma->0) = -845.68825890 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 3741 total energy-change (2. order) :-0.1467949E-02 (-0.1892120E-04) number of electron 560.0000088 magnetization augmentation part 41.6853856 magnetization Broyden mixing: rms(total) = 0.31288E-01 rms(broyden)= 0.31283E-01 rms(prec ) = 0.34218E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2114 5.0817 3.2602 2.6158 2.2490 1.8146 1.2011 1.2011 0.6321 1.1270 1.1270 1.1693 1.0364 1.0364 0.7682 0.7682 0.6931 0.6931 0.5628 0.5628 0.3497 0.4210 0.3226 0.3226 0.0571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78165.73072905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96867547 PAW double counting = 82174.13781059 -81777.54987308 entropy T*S EENTRO = 0.06774848 eigenvalues EBANDS = -5194.05547447 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.66530992 eV energy without entropy = -845.73305841 energy(sigma->0) = -845.68789275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.6094109E-03 (-0.5022999E-04) number of electron 560.0000088 magnetization augmentation part 41.6852360 magnetization Broyden mixing: rms(total) = 0.32870E-01 rms(broyden)= 0.32868E-01 rms(prec ) = 0.36196E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2520 5.7264 3.1637 2.8791 2.4396 1.2487 1.2487 0.6321 1.7050 1.1665 1.1665 1.1332 1.0906 1.0906 0.8093 0.8093 0.7569 0.7569 0.8245 0.7213 0.4686 0.4686 0.3498 0.3353 0.0577 0.2504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78167.18093783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97433912 PAW double counting = 82180.39505147 -81783.80826837 entropy T*S EENTRO = 0.06935038 eigenvalues EBANDS = -5192.61198625 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.66591934 eV energy without entropy = -845.73526971 energy(sigma->0) = -845.68903613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 3948 total energy-change (2. order) :-0.2247169E-02 (-0.1199261E-04) number of electron 560.0000089 magnetization augmentation part 41.6850816 magnetization Broyden mixing: rms(total) = 0.28634E-01 rms(broyden)= 0.28622E-01 rms(prec ) = 0.30824E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2650 6.3007 3.2125 2.8883 2.3721 1.7638 0.6321 1.2087 1.2087 1.2719 1.2719 1.1285 1.1285 1.0576 1.0576 0.7727 0.7727 0.7790 0.7790 0.6761 0.6761 0.4684 0.4684 0.3497 0.0577 0.3095 0.2786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78168.37873370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97517579 PAW double counting = 82207.11105495 -81810.52675655 entropy T*S EENTRO = 0.06261415 eigenvalues EBANDS = -5191.40805328 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.66816650 eV energy without entropy = -845.73078065 energy(sigma->0) = -845.68903789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 4047 total energy-change (2. order) : 0.2281755E-02 (-0.1216841E-05) number of electron 560.0000088 magnetization augmentation part 41.6848468 magnetization Broyden mixing: rms(total) = 0.31778E-01 rms(broyden)= 0.31764E-01 rms(prec ) = 0.36007E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2638 6.5921 3.2263 2.9386 2.2784 2.0817 1.1977 1.1977 0.6321 1.3155 1.3155 1.1556 1.1556 1.0785 1.0785 0.8239 0.8239 0.7768 0.7768 0.7580 0.5426 0.5426 0.3996 0.3996 0.3497 0.3804 0.0577 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78168.15513262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97996391 PAW double counting = 82222.82202583 -81826.24050334 entropy T*S EENTRO = 0.07312405 eigenvalues EBANDS = -5191.64189472 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.66588475 eV energy without entropy = -845.73900880 energy(sigma->0) = -845.69025943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 3300 total energy-change (2. order) : 0.8840486E-03 (-0.5615996E-04) number of electron 560.0000088 magnetization augmentation part 41.6835611 magnetization Broyden mixing: rms(total) = 0.34230E-01 rms(broyden)= 0.34222E-01 rms(prec ) = 0.39647E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2327 6.6269 3.2335 2.9420 2.3217 1.9783 1.1964 1.1964 0.6321 1.2629 1.2629 1.2417 1.2417 1.0784 1.0784 0.7865 0.7865 0.8043 0.8043 0.7666 0.5694 0.5694 0.2623 0.4300 0.4300 0.3507 0.3490 0.0577 0.2546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78167.99877335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98139657 PAW double counting = 82235.88890751 -81839.30777256 entropy T*S EENTRO = 0.07789062 eigenvalues EBANDS = -5191.80318163 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.66500070 eV energy without entropy = -845.74289132 energy(sigma->0) = -845.69096424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.1929950E-03 (-0.3525183E-04) number of electron 560.0000088 magnetization augmentation part 41.6832740 magnetization Broyden mixing: rms(total) = 0.33260E-01 rms(broyden)= 0.33259E-01 rms(prec ) = 0.38827E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1933 6.6779 3.2334 2.9367 2.2856 2.1115 1.1964 1.1964 0.6321 1.2485 1.2485 1.2270 1.2270 1.0737 1.0737 0.7947 0.7947 0.7688 0.7710 0.7710 0.5738 0.5738 0.4310 0.4310 0.3493 0.3512 0.1575 0.1575 0.0577 0.2547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78167.99207139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98191498 PAW double counting = 82236.21196167 -81839.63109726 entropy T*S EENTRO = 0.07837953 eigenvalues EBANDS = -5191.81042738 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.66480771 eV energy without entropy = -845.74318723 energy(sigma->0) = -845.69093422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 1950 total energy-change (2. order) : 0.3110104E-04 (-0.5577359E-06) number of electron 560.0000088 magnetization augmentation part 41.6832697 magnetization Broyden mixing: rms(total) = 0.33887E-01 rms(broyden)= 0.33887E-01 rms(prec ) = 0.39517E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2226 6.6934 3.2265 2.9637 2.2776 2.2776 0.6321 1.1831 1.1831 1.0142 1.0142 1.2775 1.2775 1.1681 1.1681 1.0688 1.0688 0.7808 0.7808 0.8009 0.8009 0.7765 0.5926 0.5926 0.4332 0.4332 0.0577 0.3499 0.3465 0.1846 0.2547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78168.02430380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98208082 PAW double counting = 82234.95415393 -81838.37259678 entropy T*S EENTRO = 0.07869581 eigenvalues EBANDS = -5191.77933872 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.66477661 eV energy without entropy = -845.74347242 energy(sigma->0) = -845.69100854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.7943654E-03 (-0.1823895E-04) number of electron 560.0000088 magnetization augmentation part 41.6835051 magnetization Broyden mixing: rms(total) = 0.36051E-01 rms(broyden)= 0.36051E-01 rms(prec ) = 0.40943E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1885 6.6878 3.2267 2.9655 2.2810 2.2810 0.6321 1.1799 1.1799 1.0626 1.0626 1.2835 1.2835 1.1642 1.1642 1.0694 1.0694 0.7810 0.7810 0.7998 0.7998 0.7757 0.5911 0.5911 0.4334 0.4334 0.0577 0.3499 0.3464 0.0786 0.1755 0.2549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78168.12227647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98117257 PAW double counting = 82226.82628469 -81830.24108316 entropy T*S EENTRO = 0.07673038 eigenvalues EBANDS = -5191.68293111 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.66557097 eV energy without entropy = -845.74230135 energy(sigma->0) = -845.69114776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 3012 total energy-change (2. order) : 0.3605799E-03 (-0.3639465E-05) number of electron 560.0000088 magnetization augmentation part 41.6834478 magnetization Broyden mixing: rms(total) = 0.38187E-01 rms(broyden)= 0.38187E-01 rms(prec ) = 0.43571E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2043 6.7361 3.2250 2.9580 2.3555 2.3555 1.3789 1.3789 1.1933 1.1933 0.6321 1.2919 1.2919 1.1390 1.1390 1.0717 1.0717 0.7856 0.7856 0.7835 0.7576 0.7576 0.6081 0.6081 0.4823 0.4823 0.4328 0.4328 0.0577 0.3500 0.3475 0.2007 0.2541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78168.01834537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98130568 PAW double counting = 82226.83732574 -81830.25140309 entropy T*S EENTRO = 0.07863241 eigenvalues EBANDS = -5191.78925790 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.66521039 eV energy without entropy = -845.74384280 energy(sigma->0) = -845.69142119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.1168210E-03 (-0.5429963E-05) number of electron 560.0000088 magnetization augmentation part 41.6835045 magnetization Broyden mixing: rms(total) = 0.40444E-01 rms(broyden)= 0.40444E-01 rms(prec ) = 0.45820E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2176 6.6840 3.2234 2.9684 2.3641 2.3641 1.7376 1.7376 0.6321 1.2048 1.2048 1.2681 1.2681 1.1641 1.1641 1.0667 1.0667 0.7309 0.7309 0.7855 0.7855 0.7859 0.7786 0.7786 0.6049 0.6049 0.0577 0.4378 0.4378 0.3833 0.3495 0.3535 0.2042 0.2536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78167.99477955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98063746 PAW double counting = 82223.80908584 -81827.22148879 entropy T*S EENTRO = 0.07897511 eigenvalues EBANDS = -5191.81428943 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.66532721 eV energy without entropy = -845.74430232 energy(sigma->0) = -845.69165225 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 2031 total energy-change (2. order) : 0.2281825E-04 (-0.8072033E-06) number of electron 560.0000088 magnetization augmentation part 41.6835146 magnetization Broyden mixing: rms(total) = 0.41497E-01 rms(broyden)= 0.41497E-01 rms(prec ) = 0.46949E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2561 6.6968 3.2201 3.0066 2.4705 2.4705 2.3411 2.3411 1.2161 1.2161 0.6321 1.2480 1.2480 1.1676 1.1676 0.9460 0.9460 1.0647 1.0647 0.7807 0.7807 0.8050 0.8050 0.7774 0.5773 0.5773 0.0577 0.5263 0.5263 0.4375 0.4375 0.3503 0.3486 0.2538 0.2035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78167.96268705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98034181 PAW double counting = 82223.48954785 -81826.90179108 entropy T*S EENTRO = 0.07937704 eigenvalues EBANDS = -5191.84662511 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.66530439 eV energy without entropy = -845.74468144 energy(sigma->0) = -845.69176341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 2895 total energy-change (2. order) :-0.3687305E-03 (-0.7122283E-05) number of electron 560.0000088 magnetization augmentation part 41.6837081 magnetization Broyden mixing: rms(total) = 0.43378E-01 rms(broyden)= 0.43377E-01 rms(prec ) = 0.48623E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2683 6.7086 3.2209 2.9302 2.9302 2.9946 2.3763 2.3763 0.6321 1.2168 1.2168 1.2263 1.2263 1.0261 1.0261 1.1530 1.1530 1.0677 1.0677 0.7886 0.7886 0.7873 0.7742 0.7742 0.6250 0.6250 0.5877 0.5877 0.0577 0.4369 0.4369 0.4132 0.3491 0.3509 0.2036 0.2538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78167.95176224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97932350 PAW double counting = 82221.94800111 -81825.35943290 entropy T*S EENTRO = 0.07886063 eigenvalues EBANDS = -5191.85719536 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.66567312 eV energy without entropy = -845.74453376 energy(sigma->0) = -845.69196000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) : 0.1016931E-03 (-0.1402520E-05) number of electron 560.0000088 magnetization augmentation part 41.6837016 magnetization Broyden mixing: rms(total) = 0.45086E-01 rms(broyden)= 0.45086E-01 rms(prec ) = 0.50577E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2442 6.6962 3.2208 3.0555 3.0555 2.9937 2.3782 2.3782 1.2171 1.2171 0.6321 1.2251 1.2251 1.0344 1.0344 1.1533 1.1533 1.0681 1.0681 0.7887 0.7887 0.7859 0.7732 0.7732 0.6190 0.6190 0.5788 0.5788 0.0577 0.4364 0.4364 0.3898 0.3494 0.3517 0.1984 0.2046 0.2537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78167.89016292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97890501 PAW double counting = 82221.37063489 -81824.78160415 entropy T*S EENTRO = 0.07988472 eigenvalues EBANDS = -5191.91976111 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.66557143 eV energy without entropy = -845.74545615 energy(sigma->0) = -845.69219967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) : 0.1892364E-03 (-0.1048792E-04) number of electron 560.0000088 magnetization augmentation part 41.6836382 magnetization Broyden mixing: rms(total) = 0.41416E-01 rms(broyden)= 0.41416E-01 rms(prec ) = 0.46724E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2562 6.6902 3.2213 3.2739 3.2739 2.9722 2.3885 2.3885 0.6321 1.2138 1.2138 1.2400 1.2400 1.1575 1.1575 0.8236 0.8236 0.8897 0.8897 1.0682 1.0682 0.7884 0.7884 0.7898 0.7582 0.7582 0.6411 0.6411 0.5860 0.5860 0.0577 0.4374 0.4374 0.4251 0.3490 0.3507 0.2036 0.2538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78168.01813591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98023756 PAW double counting = 82223.02832036 -81826.44052714 entropy T*S EENTRO = 0.07892525 eigenvalues EBANDS = -5191.79073446 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.66538219 eV energy without entropy = -845.74430744 energy(sigma->0) = -845.69169061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.2682360E-04 (-0.7366095E-06) number of electron 560.0000088 magnetization augmentation part 41.6836010 magnetization Broyden mixing: rms(total) = 0.41210E-01 rms(broyden)= 0.41210E-01 rms(prec ) = 0.46523E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2218 6.6911 3.2213 3.2642 3.2642 2.9724 2.3890 2.3890 0.6321 1.2139 1.2139 1.2405 1.2405 1.1571 1.1571 0.8050 0.8050 0.8944 0.8944 1.0682 1.0682 0.7885 0.7885 0.7896 0.7578 0.7578 0.6393 0.6393 0.5850 0.5850 0.4373 0.4373 0.0577 0.0019 0.4239 0.3507 0.3490 0.2036 0.2538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78168.01964050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98023575 PAW double counting = 82223.04504151 -81826.45725774 entropy T*S EENTRO = 0.07889989 eigenvalues EBANDS = -5191.78922007 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.66540902 eV energy without entropy = -845.74430890 energy(sigma->0) = -845.69170898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 1797 total energy-change (2. order) : 0.1063862E-03 (-0.6956621E-06) number of electron 560.0000088 magnetization augmentation part 41.6835607 magnetization Broyden mixing: rms(total) = 0.40722E-01 rms(broyden)= 0.40722E-01 rms(prec ) = 0.46110E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2835 6.6064 4.2746 4.2746 3.2190 2.9643 2.3705 2.3705 1.3535 1.3535 1.2272 1.2272 0.6321 1.2226 1.2226 1.1728 1.1728 0.8685 0.8685 1.0668 1.0668 0.7832 0.7832 0.7907 0.7810 0.7810 0.6109 0.6109 0.6146 0.6146 0.0577 0.5095 0.5095 0.4387 0.4387 0.0412 0.3489 0.3506 0.2036 0.2538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78168.03581555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98042337 PAW double counting = 82223.12949551 -81826.54196292 entropy T*S EENTRO = 0.07909260 eigenvalues EBANDS = -5191.77306779 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.66530263 eV energy without entropy = -845.74439523 energy(sigma->0) = -845.69166683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- eigenvalue-minimisations : 1923 total energy-change (2. order) : 0.1165200E-03 (-0.1347797E-05) number of electron 560.0000088 magnetization augmentation part 41.6835376 magnetization Broyden mixing: rms(total) = 0.40034E-01 rms(broyden)= 0.40034E-01 rms(prec ) = 0.45490E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2487 6.6341 4.0655 4.0655 3.2193 2.9759 2.3732 2.3732 1.3213 1.3213 1.2284 1.2284 0.6321 1.2241 1.2241 1.1709 1.1709 0.8632 0.8632 1.0676 1.0676 0.2975 0.7817 0.7817 0.7900 0.7900 0.7868 0.6137 0.6137 0.6143 0.6143 0.5432 0.5005 0.4385 0.4385 0.0577 0.3506 0.3489 0.0406 0.2036 0.2538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78168.06541270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98063698 PAW double counting = 82222.67844838 -81826.09109239 entropy T*S EENTRO = 0.07924184 eigenvalues EBANDS = -5191.74354035 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.66518611 eV energy without entropy = -845.74442795 energy(sigma->0) = -845.69160006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- eigenvalue-minimisations : 2832 total energy-change (2. order) : 0.2030053E-03 (-0.4941208E-05) number of electron 560.0000088 magnetization augmentation part 41.6834969 magnetization Broyden mixing: rms(total) = 0.38638E-01 rms(broyden)= 0.38638E-01 rms(prec ) = 0.44215E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3118 6.4982 4.8884 4.8884 3.2177 2.9819 2.3728 2.3728 1.6217 1.6217 0.6321 1.2165 1.2165 1.1198 1.1198 1.2202 1.2202 1.1301 1.1301 1.0602 1.0602 0.7702 0.7702 0.7813 0.7813 0.8149 0.8149 0.7882 0.6112 0.6112 0.6143 0.6143 0.6230 0.0577 0.4383 0.4383 0.4693 0.0405 0.3506 0.3489 0.2036 0.2538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78168.16217500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98087455 PAW double counting = 82219.98482577 -81823.39770661 entropy T*S EENTRO = 0.07949102 eigenvalues EBANDS = -5191.64682496 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.66498311 eV energy without entropy = -845.74447412 energy(sigma->0) = -845.69148011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 47) --------------------------------------- eigenvalue-minimisations : 2175 total energy-change (2. order) :-0.2100294E-03 (-0.2090320E-05) number of electron 560.0000088 magnetization augmentation part 41.6834691 magnetization Broyden mixing: rms(total) = 0.39204E-01 rms(broyden)= 0.39203E-01 rms(prec ) = 0.44632E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2789 6.5075 4.8461 4.8461 3.2179 2.9815 2.3730 2.3730 1.5673 1.5673 1.2168 1.2168 0.6321 1.2279 1.2279 1.0838 1.0838 1.1298 1.1298 1.0599 1.0599 0.7642 0.7642 0.8161 0.8161 0.7820 0.7820 0.7899 0.6118 0.6118 0.6163 0.6163 0.6228 0.1722 0.4383 0.4383 0.4691 0.0577 0.0405 0.3506 0.3489 0.2036 0.2538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78168.11089234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98077572 PAW double counting = 82221.55400759 -81824.96637289 entropy T*S EENTRO = 0.07906151 eigenvalues EBANDS = -5191.69830486 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.66519314 eV energy without entropy = -845.74425464 energy(sigma->0) = -845.69154697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 48) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.2080015E-03 (-0.1949392E-06) number of electron 560.0000088 magnetization augmentation part 41.6834579 magnetization Broyden mixing: rms(total) = 0.38611E-01 rms(broyden)= 0.38611E-01 rms(prec ) = 0.43818E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4067 6.5804 6.3407 6.3407 3.2156 2.9100 2.3566 2.3566 2.3908 2.3908 1.4067 1.4067 1.2194 1.2194 0.6321 1.2141 1.2141 1.1234 1.1234 1.0751 1.0751 0.8729 0.8729 0.9025 0.9025 0.8005 0.7562 0.7562 0.6697 0.6697 0.6444 0.6444 0.6124 0.6124 0.0577 0.5773 0.4382 0.4382 0.4696 0.0405 0.3506 0.3489 0.2036 0.2538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78168.11431682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98105913 PAW double counting = 82222.59007434 -81826.00192980 entropy T*S EENTRO = 0.07823057 eigenvalues EBANDS = -5191.69505070 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.66540114 eV energy without entropy = -845.74363171 energy(sigma->0) = -845.69147800 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 49) --------------------------------------- eigenvalue-minimisations : 4497 total energy-change (2. order) :-0.3104010E-02 (-0.2217120E-04) number of electron 560.0000088 magnetization augmentation part 41.6832713 magnetization Broyden mixing: rms(total) = 0.32651E-01 rms(broyden)= 0.32623E-01 rms(prec ) = 0.35265E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3929 6.6381 6.6381 6.6128 3.2155 2.9462 2.2112 2.2112 2.0955 2.0955 1.4320 1.4320 1.2194 1.2194 0.6321 1.3578 1.3578 1.1297 1.1297 1.2019 0.8859 0.8859 0.9550 0.9249 0.9249 0.7723 0.7723 0.7899 0.7297 0.7297 0.0577 0.6309 0.6309 0.5988 0.5988 0.0405 0.5418 0.5418 0.4383 0.4383 0.4650 0.3506 0.3489 0.2036 0.2538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78168.34195561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98626547 PAW double counting = 82243.01772686 -81846.42242002 entropy T*S EENTRO = 0.06595030 eigenvalues EBANDS = -5191.47060428 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.66850515 eV energy without entropy = -845.73445545 energy(sigma->0) = -845.69048858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 50) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.5790887E-03 (-0.9207882E-04) number of electron 560.0000088 magnetization augmentation part 41.6824909 magnetization Broyden mixing: rms(total) = 0.31492E-01 rms(broyden)= 0.31487E-01 rms(prec ) = 0.33902E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3957 6.7747 6.7747 6.6624 3.2027 2.5412 2.2588 2.2588 1.6552 1.6552 1.4062 1.4062 1.1671 1.1671 0.5908 1.1431 1.1431 1.2087 1.2087 0.8731 0.8731 0.0703 0.8462 0.8462 0.7842 0.7842 0.6577 0.6577 0.5604 0.5604 0.0393 0.1549 0.1549 0.3629 0.3629 0.3800 0.3800 0.6241 0.6241 0.5042 0.5042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78168.33222555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98907238 PAW double counting = 82256.96529530 -81860.37141428 entropy T*S EENTRO = 0.06336754 eigenvalues EBANDS = -5191.47971176 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.66908424 eV energy without entropy = -845.73245178 energy(sigma->0) = -845.69020675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 51) --------------------------------------- eigenvalue-minimisations : 3228 total energy-change (2. order) :-0.2283736E-03 (-0.4115690E-05) number of electron 560.0000088 magnetization augmentation part 41.6823745 magnetization Broyden mixing: rms(total) = 0.28843E-01 rms(broyden)= 0.28842E-01 rms(prec ) = 0.31041E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4213 7.1591 7.1591 6.9086 3.2038 2.4785 2.4785 1.7934 1.7934 1.7215 0.6384 1.3948 1.3948 1.1805 1.1805 1.2451 1.2451 1.0219 1.0219 1.0509 1.0509 0.8300 0.8300 0.0603 0.0391 0.8433 0.8433 0.7770 0.7770 0.6578 0.6578 0.5463 0.5463 0.1549 0.2396 0.3732 0.3732 0.4187 0.4187 0.5993 0.5993 0.5675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78168.44403001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99036195 PAW double counting = 82264.40481148 -81867.81175388 entropy T*S EENTRO = 0.06143106 eigenvalues EBANDS = -5191.36666535 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.66931261 eV energy without entropy = -845.73074367 energy(sigma->0) = -845.68978963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 52) --------------------------------------- eigenvalue-minimisations : 4137 total energy-change (2. order) :-0.2452016E-03 (-0.1042063E-04) number of electron 560.0000088 magnetization augmentation part 41.6821798 magnetization Broyden mixing: rms(total) = 0.23701E-01 rms(broyden)= 0.23699E-01 rms(prec ) = 0.25663E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4190 7.2480 7.2480 6.9495 3.4379 2.6369 2.6369 2.0079 2.0079 1.2216 1.2216 1.3362 1.3362 1.2685 1.2685 0.4546 1.3716 1.1589 1.1589 1.0230 1.0230 0.8419 0.8419 0.0820 0.7946 0.7946 0.8011 0.8011 0.6662 0.6662 0.0401 0.1545 0.1545 0.5476 0.5476 0.3513 0.3513 0.6029 0.6029 0.4603 0.4603 0.4637 0.5572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78168.57744984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99335360 PAW double counting = 82277.51927222 -81880.92802069 entropy T*S EENTRO = 0.05872747 eigenvalues EBANDS = -5191.23197270 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.66955781 eV energy without entropy = -845.72828528 energy(sigma->0) = -845.68913363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 53) --------------------------------------- eigenvalue-minimisations : 3723 total energy-change (2. order) :-0.3746022E-03 (-0.1736906E-04) number of electron 560.0000089 magnetization augmentation part 41.6818418 magnetization Broyden mixing: rms(total) = 0.21248E-01 rms(broyden)= 0.21246E-01 rms(prec ) = 0.23173E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4394 7.2738 7.2738 6.9992 3.5895 2.7962 2.7962 2.2300 2.2300 1.5604 1.5604 1.3787 1.3787 0.4956 1.1729 1.1729 1.1518 1.1518 1.2150 0.0687 1.0265 1.0265 0.8456 0.8456 0.0395 0.1769 0.1769 0.7026 0.7026 0.7781 0.7781 0.8144 0.8144 0.5370 0.5370 0.3803 0.3803 0.6011 0.6011 0.4506 0.4506 0.5888 0.5888 0.5565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78168.70607084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99466121 PAW double counting = 82282.36786482 -81885.77809951 entropy T*S EENTRO = 0.05710541 eigenvalues EBANDS = -5191.10192564 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.66993241 eV energy without entropy = -845.72703782 energy(sigma->0) = -845.68896755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 54) --------------------------------------- eigenvalue-minimisations : 3921 total energy-change (2. order) :-0.5793272E-03 (-0.1024303E-04) number of electron 560.0000089 magnetization augmentation part 41.6817966 magnetization Broyden mixing: rms(total) = 0.20976E-01 rms(broyden)= 0.20975E-01 rms(prec ) = 0.22951E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4649 7.4414 7.4414 7.2290 3.5597 3.1557 2.6484 2.0017 2.0017 2.2171 2.2171 1.3890 1.3890 0.5540 1.1719 1.1719 1.2741 1.1509 1.1509 0.0642 0.8510 0.8510 0.9774 0.9774 0.0394 0.8784 0.8784 0.7652 0.7652 0.1767 0.1767 0.5533 0.5533 0.6529 0.6529 0.3632 0.3632 0.7463 0.7463 0.4520 0.4520 0.6123 0.6123 0.5640 0.5640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78168.98036229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99451184 PAW double counting = 82276.17864268 -81879.58820312 entropy T*S EENTRO = 0.05567022 eigenvalues EBANDS = -5190.82730321 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.67051174 eV energy without entropy = -845.72618196 energy(sigma->0) = -845.68906848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 55) --------------------------------------- eigenvalue-minimisations : 4245 total energy-change (2. order) :-0.9099076E-03 (-0.3512985E-04) number of electron 560.0000089 magnetization augmentation part 41.6818233 magnetization Broyden mixing: rms(total) = 0.23274E-01 rms(broyden)= 0.23273E-01 rms(prec ) = 0.25432E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4271 6.2008 6.2008 6.2240 3.3839 2.9171 2.9171 1.8105 1.8105 2.1267 2.1267 1.3330 1.3330 1.4985 1.4985 1.3847 1.0884 1.0884 0.6142 0.6142 0.0625 1.0149 1.0149 0.0359 0.1387 0.2198 0.2198 0.7404 0.7404 0.6683 0.6683 0.7724 0.7724 0.3587 0.3587 0.6333 0.3803 0.5324 0.5324 0.5251 0.5251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78169.16820588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99343703 PAW double counting = 82273.90342356 -81877.31334921 entropy T*S EENTRO = 0.05436592 eigenvalues EBANDS = -5190.63762520 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.67142165 eV energy without entropy = -845.72578757 energy(sigma->0) = -845.68954362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 56) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) :-0.3934166E-04 (-0.7363364E-04) number of electron 560.0000089 magnetization augmentation part 41.6819696 magnetization Broyden mixing: rms(total) = 0.26319E-01 rms(broyden)= 0.26319E-01 rms(prec ) = 0.28495E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3898 5.9914 5.9914 6.2260 3.4800 3.0120 3.0120 2.1388 1.7788 1.7788 1.9873 1.5607 1.5607 1.3386 1.3386 1.2560 1.0585 1.0585 0.2407 1.0665 1.0665 0.5674 0.5674 0.7357 0.7357 0.7735 0.7735 0.6657 0.6657 0.0317 0.0580 0.1499 0.2322 0.2322 0.6109 0.5621 0.5621 0.4180 0.4180 0.5222 0.3281 0.4292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78169.04495304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99292341 PAW double counting = 82277.60128421 -81881.01210648 entropy T*S EENTRO = 0.05450846 eigenvalues EBANDS = -5190.75964969 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.67146099 eV energy without entropy = -845.72596945 energy(sigma->0) = -845.68963048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 57) --------------------------------------- eigenvalue-minimisations : 1950 total energy-change (2. order) : 0.4352134E-04 (-0.1492438E-05) number of electron 560.0000089 magnetization augmentation part 41.6819623 magnetization Broyden mixing: rms(total) = 0.25808E-01 rms(broyden)= 0.25808E-01 rms(prec ) = 0.27980E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3982 6.0614 6.0614 6.3245 3.4857 2.8905 2.8905 2.2977 1.9611 1.9611 1.7902 1.3380 1.3380 1.5293 1.5293 0.8444 0.8444 1.2608 1.0519 1.0519 1.1124 1.1124 0.4666 0.4666 0.7398 0.7398 0.7910 0.7910 0.6885 0.6885 0.0013 0.0327 0.0811 0.1675 0.6211 0.6211 0.5440 0.5440 0.3260 0.3260 0.5140 0.4188 0.4188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78169.07421012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99283122 PAW double counting = 82275.72434194 -81879.13546516 entropy T*S EENTRO = 0.05450227 eigenvalues EBANDS = -5190.72994976 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.67141747 eV energy without entropy = -845.72591973 energy(sigma->0) = -845.68958489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 58) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.8064343E-04 (-0.1122922E-06) number of electron 560.0000089 magnetization augmentation part 41.6819723 magnetization Broyden mixing: rms(total) = 0.25930E-01 rms(broyden)= 0.25930E-01 rms(prec ) = 0.28110E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4305 6.3849 6.3849 6.3505 3.4111 3.4111 3.4474 2.2735 1.9291 1.9291 1.8101 1.3849 1.3849 1.4516 1.4516 1.1239 1.1239 1.2948 1.2948 1.0221 1.0221 0.0431 0.5321 0.5321 0.8878 0.7427 0.7427 0.7155 0.7155 0.7899 0.7899 0.0342 0.1458 0.1848 0.1848 0.6658 0.6658 0.5581 0.5581 0.3767 0.3767 0.5316 0.4682 0.3838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78169.10948924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99230252 PAW double counting = 82273.96073255 -81877.37196430 entropy T*S EENTRO = 0.05442676 eigenvalues EBANDS = -5190.69403853 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.67149811 eV energy without entropy = -845.72592487 energy(sigma->0) = -845.68964036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 59) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.7147924E-03 (-0.4826100E-05) number of electron 560.0000089 magnetization augmentation part 41.6819985 magnetization Broyden mixing: rms(total) = 0.27321E-01 rms(broyden)= 0.27321E-01 rms(prec ) = 0.29600E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4238 6.3740 6.3740 6.4515 3.4532 3.4532 3.4096 1.9035 1.9035 2.2340 2.1189 1.3787 1.3787 1.1309 1.1309 1.3761 1.3761 1.4688 0.1480 1.0173 1.0173 0.8994 0.8994 1.0240 1.0240 0.0319 0.0798 0.1656 0.4492 0.4492 0.6495 0.6495 0.6499 0.6499 0.7750 0.7750 0.2902 0.4191 0.4191 0.5730 0.5730 0.6078 0.6078 0.5079 0.3798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78169.31805690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98918554 PAW double counting = 82265.81334589 -81869.22564932 entropy T*S EENTRO = 0.05376523 eigenvalues EBANDS = -5190.48133548 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.67221290 eV energy without entropy = -845.72597813 energy(sigma->0) = -845.69013465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 60) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) :-0.4029476E-03 (-0.3143198E-04) number of electron 560.0000088 magnetization augmentation part 41.6828106 magnetization Broyden mixing: rms(total) = 0.29847E-01 rms(broyden)= 0.29846E-01 rms(prec ) = 0.32269E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2382 4.7324 4.7324 3.9052 2.6626 2.6626 2.1126 2.1126 1.7195 1.7195 1.9488 1.1305 1.1305 1.3597 1.3597 1.4699 1.4699 0.9302 0.9302 0.0968 0.9437 0.9437 0.4698 0.4698 0.0296 0.0566 0.8721 0.8337 0.6665 0.6665 0.6573 0.6573 0.5296 0.5296 0.1938 0.2645 0.3230 0.6661 0.4525 0.5684 0.5493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78169.36938247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98747277 PAW double counting = 82263.30044687 -81866.71277482 entropy T*S EENTRO = 0.05356025 eigenvalues EBANDS = -5190.42847059 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.67261585 eV energy without entropy = -845.72617610 energy(sigma->0) = -845.69046927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 61) --------------------------------------- eigenvalue-minimisations : 2967 total energy-change (2. order) : 0.1559437E-03 (-0.4862953E-05) number of electron 560.0000088 magnetization augmentation part 41.6826742 magnetization Broyden mixing: rms(total) = 0.30059E-01 rms(broyden)= 0.30059E-01 rms(prec ) = 0.32464E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2276 5.1260 5.1260 3.9169 2.6264 2.6264 2.1010 2.1010 2.0747 1.6765 1.6765 1.3976 1.3976 1.0719 1.0719 1.4630 1.4630 0.9472 0.9472 0.0937 0.0937 0.9432 0.9432 0.0435 0.0435 0.4514 0.4514 0.1742 0.8617 0.8225 0.6698 0.6698 0.6650 0.6650 0.5404 0.5404 0.2717 0.3507 0.4266 0.6653 0.5680 0.5680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78169.40968300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98896487 PAW double counting = 82268.09967885 -81871.51199113 entropy T*S EENTRO = 0.05366221 eigenvalues EBANDS = -5190.38962385 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.67245991 eV energy without entropy = -845.72612212 energy(sigma->0) = -845.69034731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 62) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) : 0.1462451E-03 (-0.9187014E-06) number of electron 560.0000088 magnetization augmentation part 41.6826081 magnetization Broyden mixing: rms(total) = 0.29596E-01 rms(broyden)= 0.29596E-01 rms(prec ) = 0.31971E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2245 5.3057 5.3057 3.4937 3.2503 2.6856 2.0672 2.0672 2.0399 1.6754 1.6754 1.0955 1.0955 1.3851 1.3851 1.4936 1.4936 0.2204 0.9692 0.9692 0.1328 0.0187 0.0381 0.5593 0.5593 0.9058 0.9058 0.1901 0.1901 0.5294 0.5294 0.6576 0.6576 0.8645 0.6719 0.6719 0.8099 0.2840 0.6521 0.5701 0.5585 0.4228 0.3775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78169.38376582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98912801 PAW double counting = 82268.24547704 -81871.65778436 entropy T*S EENTRO = 0.05374549 eigenvalues EBANDS = -5190.41564616 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.67231366 eV energy without entropy = -845.72605915 energy(sigma->0) = -845.69022883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 63) --------------------------------------- eigenvalue-minimisations : 2526 total energy-change (2. order) : 0.1937617E-03 (-0.2968417E-05) number of electron 560.0000088 magnetization augmentation part 41.6823846 magnetization Broyden mixing: rms(total) = 0.28579E-01 rms(broyden)= 0.28579E-01 rms(prec ) = 0.30899E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2414 5.6984 5.6984 3.4614 3.4614 2.5907 2.0348 2.0348 2.0032 1.7018 1.7018 1.1083 1.1083 1.3886 1.3886 1.4749 1.4749 1.0118 1.0118 0.4089 0.4089 0.9800 0.9800 0.6848 0.6848 0.0220 0.0382 0.1272 0.6544 0.6544 0.8318 0.6731 0.6731 0.8017 0.5103 0.5103 0.2397 0.2397 0.3584 0.3584 0.4084 0.6532 0.5632 0.5632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78169.33470797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98971094 PAW double counting = 82268.66042738 -81872.07228178 entropy T*S EENTRO = 0.05385380 eigenvalues EBANDS = -5190.46565441 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.67211990 eV energy without entropy = -845.72597370 energy(sigma->0) = -845.69007117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 64) --------------------------------------- eigenvalue-minimisations : 2364 total energy-change (2. order) : 0.4732100E-03 (-0.1529149E-05) number of electron 560.0000088 magnetization augmentation part 41.6824638 magnetization Broyden mixing: rms(total) = 0.27601E-01 rms(broyden)= 0.27601E-01 rms(prec ) = 0.29864E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1850 4.2076 4.2076 3.4504 3.2432 2.8019 1.3698 1.3698 2.0631 2.0631 1.7230 1.7230 2.0074 1.3793 1.3793 1.4669 1.4669 0.8417 0.8417 1.0200 1.0200 0.7314 0.7314 0.9249 0.9249 0.0371 0.0319 0.0319 0.8433 0.8433 0.6543 0.6543 0.7055 0.7055 0.5132 0.5132 0.2122 0.2122 0.3740 0.3740 0.3206 0.4168 0.6166 0.5626 0.5584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78169.22448366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99006221 PAW double counting = 82269.25687919 -81872.66797250 entropy T*S EENTRO = 0.05427073 eigenvalues EBANDS = -5190.57693480 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.67164669 eV energy without entropy = -845.72591742 energy(sigma->0) = -845.68973694 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 65) --------------------------------------- eigenvalue-minimisations : 4227 total energy-change (2. order) : 0.8751086E-03 (-0.2862758E-04) number of electron 560.0000089 magnetization augmentation part 41.6822755 magnetization Broyden mixing: rms(total) = 0.24820E-01 rms(broyden)= 0.24820E-01 rms(prec ) = 0.26915E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1138 3.6012 3.6012 3.3483 1.0667 2.4778 1.9408 1.9408 2.1204 1.6625 1.6625 1.0641 1.0641 1.7320 1.6230 1.6230 1.0568 1.0568 0.7212 0.7212 0.8857 0.8857 0.9138 0.8669 0.8669 0.0069 0.0345 0.0629 0.6082 0.6082 0.1699 0.2811 0.2811 0.3562 0.3562 0.5400 0.5400 0.4181 0.6123 0.6123 0.5608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78169.08906572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99119690 PAW double counting = 82270.37129610 -81873.78137829 entropy T*S EENTRO = 0.05521233 eigenvalues EBANDS = -5190.71456504 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.67077158 eV energy without entropy = -845.72598391 energy(sigma->0) = -845.68917569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 66) --------------------------------------- eigenvalue-minimisations : 3975 total energy-change (2. order) : 0.5802354E-03 (-0.5294299E-04) number of electron 560.0000089 magnetization augmentation part 41.6819254 magnetization Broyden mixing: rms(total) = 0.21435E-01 rms(broyden)= 0.21434E-01 rms(prec ) = 0.23395E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1258 4.0903 4.0903 3.3340 2.4781 1.4057 1.4057 1.8808 1.8808 2.1393 1.6366 1.6366 1.7440 1.6127 1.6127 1.0850 1.0850 0.5182 0.5182 0.9087 0.9087 0.7405 0.7405 0.8899 0.8899 0.0024 0.0330 0.8542 0.0875 0.1470 0.6066 0.6066 0.3026 0.3026 0.5425 0.5425 0.3510 0.3510 0.4355 0.6024 0.6024 0.5549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78168.95595683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99199678 PAW double counting = 82271.08732743 -81874.49751097 entropy T*S EENTRO = 0.05610845 eigenvalues EBANDS = -5190.84868833 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.67019135 eV energy without entropy = -845.72629979 energy(sigma->0) = -845.68889416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 67) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.2168768E-03 (-0.2505101E-04) number of electron 560.0000089 magnetization augmentation part 41.6819933 magnetization Broyden mixing: rms(total) = 0.19845E-01 rms(broyden)= 0.19845E-01 rms(prec ) = 0.21809E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1108 4.1518 4.1518 3.3042 1.6253 1.6253 2.4774 1.8992 1.8992 2.1192 1.6335 1.6335 1.7333 1.5396 1.5396 1.0863 1.0863 0.4990 0.4990 0.7298 0.7298 0.8735 0.8735 0.9697 0.8879 0.8879 0.0555 0.0573 0.0573 0.0392 0.6124 0.6124 0.1747 0.3065 0.3065 0.5277 0.5277 0.6046 0.6046 0.3481 0.3927 0.4216 0.5487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78168.90136230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99207876 PAW double counting = 82271.00941424 -81874.41961025 entropy T*S EENTRO = 0.05659645 eigenvalues EBANDS = -5190.90362351 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.66997447 eV energy without entropy = -845.72657092 energy(sigma->0) = -845.68883995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 68) --------------------------------------- eigenvalue-minimisations : 2850 total energy-change (2. order) :-0.6725684E-05 (-0.4900082E-05) number of electron 560.0000089 magnetization augmentation part 41.6819933 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.77936114 -Hartree energ DENC = -78168.90365054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99208781 PAW double counting = 82270.95075168 -81874.36099089 entropy T*S EENTRO = 0.05658874 eigenvalues EBANDS = -5190.90130013 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.66998120 eV energy without entropy = -845.72656993 energy(sigma->0) = -845.68884411 -------------------------------------------------------------------------------------------------------- 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 -90.1343 2 -90.2104 3 -89.8991 4 -90.0197 5 -89.8034 6 -90.2108 7 -90.0344 8 -90.0180 9 -90.1539 10 -89.7106 11 -90.0008 12 -90.2047 13 -90.2017 14 -90.0134 15 -90.2853 16 -90.1900 17 -90.9061 18 -90.0323 19 -90.1445 20 -90.1818 21 -90.1713 22 -90.0747 23 -90.0866 24 -90.2730 25 -90.0183 26 -90.3474 27 -90.1814 28 -90.9666 29 -90.4904 30 -90.2681 31 -90.4621 32 -75.5659 33 -76.1084 34 -76.1072 35 -75.7566 36 -76.5637 37 -75.8938 38 -76.1014 39 -75.3896 40 -76.1040 41 -75.9601 42 -76.1067 43 -75.3950 44 -76.0639 45 -76.0394 46 -76.0705 47 -76.4613 48 -75.5901 49 -75.7639 50 -76.0626 51 -75.7509 52 -76.5451 53 -76.0108 54 -76.1179 55 -75.9244 56 -76.0975 57 -76.0610 58 -76.0924 59 -76.0897 60 -75.9922 61 -75.9602 62 -76.2431 63 -75.5932 64 -76.2970 65 -76.0959 66 -76.6356 67 -76.6074 68 -76.2159 69 -76.0708 70 -76.2770 71 -76.1177 72 -76.0660 73 -76.0934 74 -76.2579 75 -76.1402 76 -76.4505 77 -76.1658 78 -76.0303 79 -75.6134 80 -75.8971 81 -76.0585 82 -76.2426 83 -76.6053 84 -76.0427 85 -76.1141 86 -76.6595 87 -76.1017 88 -76.2754 89 -76.0821 90 -76.2138 91 -76.0517 92 -75.5435 93 -76.0705 94 -75.7543 95 -75.9399 96 -76.1344 97 -76.0232 98 -76.0579 99 -75.5877 100 -75.6205 101 -76.5949 102 -39.0338 103 -40.7761 104 -39.0701 105 -40.7531 106 -39.0442 107 -40.8138 108 -39.0750 109 -40.8152 110 -40.1350 111 -40.0811 112 -40.3286 113 -39.9456 114 -39.7181 115 -39.9976 116 -40.1099 117 -39.3554 E-fermi : -2.0645 XC(G=0): -6.1325 alpha+bet : -5.8974 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.1253 2.00000 2 -21.7409 2.00000 3 -21.5679 2.00000 4 -21.5310 2.00000 5 -21.4424 2.00000 6 -21.4411 2.00000 7 -21.4079 2.00000 8 -21.3918 2.00000 9 -21.3649 2.00000 10 -21.3434 2.00000 11 -21.3298 2.00000 12 -21.2562 2.00000 13 -21.2068 2.00000 14 -21.2002 2.00000 15 -21.0002 2.00000 16 -20.9311 2.00000 17 -20.8786 2.00000 18 -20.8703 2.00000 19 -20.8561 2.00000 20 -20.8439 2.00000 21 -20.8306 2.00000 22 -20.8100 2.00000 23 -20.7169 2.00000 24 -20.6470 2.00000 25 -20.5158 2.00000 26 -20.4260 2.00000 27 -20.4083 2.00000 28 -20.3931 2.00000 29 -20.3682 2.00000 30 -20.3649 2.00000 31 -20.3097 2.00000 32 -20.2683 2.00000 33 -20.2315 2.00000 34 -20.2085 2.00000 35 -20.1671 2.00000 36 -20.1665 2.00000 37 -20.0721 2.00000 38 -20.0247 2.00000 39 -20.0102 2.00000 40 -19.9624 2.00000 41 -19.9295 2.00000 42 -19.8819 2.00000 43 -19.8697 2.00000 44 -19.8401 2.00000 45 -19.8210 2.00000 46 -19.7952 2.00000 47 -19.7902 2.00000 48 -19.7770 2.00000 49 -19.7724 2.00000 50 -19.7654 2.00000 51 -19.7624 2.00000 52 -19.7500 2.00000 53 -19.7418 2.00000 54 -19.7377 2.00000 55 -19.7302 2.00000 56 -19.7232 2.00000 57 -19.7188 2.00000 58 -19.7006 2.00000 59 -19.6873 2.00000 60 -19.6773 2.00000 61 -19.6716 2.00000 62 -19.6521 2.00000 63 -19.6499 2.00000 64 -19.6112 2.00000 65 -19.6026 2.00000 66 -19.5319 2.00000 67 -19.5126 2.00000 68 -19.3647 2.00000 69 -19.2356 2.00000 70 -19.0252 2.00000 71 -11.5617 2.00000 72 -11.1172 2.00000 73 -10.9044 2.00000 74 -10.8508 2.00000 75 -10.7706 2.00000 76 -10.7555 2.00000 77 -10.7412 2.00000 78 -10.6944 2.00000 79 -10.6000 2.00000 80 -10.5513 2.00000 81 -10.3064 2.00000 82 -10.0649 2.00000 83 -10.0560 2.00000 84 -10.0460 2.00000 85 -9.8392 2.00000 86 -9.7516 2.00000 87 -9.7303 2.00000 88 -9.6826 2.00000 89 -9.6633 2.00000 90 -9.6439 2.00000 91 -9.5102 2.00000 92 -9.3553 2.00000 93 -9.2090 2.00000 94 -8.9960 2.00000 95 -8.9048 2.00000 96 -8.8890 2.00000 97 -8.8282 2.00000 98 -8.7843 2.00000 99 -8.6876 2.00000 100 -8.6196 2.00000 101 -8.6060 2.00000 102 -8.5659 2.00000 103 -8.4788 2.00000 104 -8.2610 2.00000 105 -8.2109 2.00000 106 -8.1843 2.00000 107 -8.1244 2.00000 108 -8.1189 2.00000 109 -8.0832 2.00000 110 -8.0597 2.00000 111 -8.0015 2.00000 112 -7.9757 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0.004079 0.039938 -0.037113 2.94396 1.82538 12.94569 -0.074629 -0.193352 -0.159273 1.47831 2.63152 2.52086 0.012556 0.031462 -0.031842 1.49556 2.70844 9.72226 -0.025823 -0.223834 -0.174667 4.04844 4.78404 6.27610 0.018592 -0.108423 -0.081517 3.48515 4.24693 13.93852 -0.085441 0.108669 -0.042784 4.50654 3.02370 4.31286 0.058127 -0.013470 -0.053608 4.34341 3.66693 11.26079 -0.401406 -0.673533 1.095623 2.14386 4.25717 4.55451 -0.073039 0.021433 -0.050858 1.91075 3.96431 12.03253 -0.040460 -0.030093 -0.042799 2.57870 0.69806 8.34730 0.057019 -0.008189 -0.089766 1.47345 0.69814 14.92079 -0.155001 0.023369 0.112378 0.11021 1.42344 7.87481 -0.074965 0.010743 -0.100008 8.72993 2.25458 15.42642 0.004412 -0.072424 0.051603 0.46855 5.08377 2.57039 0.009934 0.006299 -0.004795 0.66453 5.14960 10.10374 -0.269204 0.202428 -0.517758 2.97805 7.24526 6.28421 -0.014831 0.084746 -0.082198 3.71546 6.71462 13.22410 0.008247 0.009497 -0.040934 1.58928 7.44464 2.49881 0.010300 -0.011645 -0.027676 1.37728 7.59736 9.65529 -0.034905 0.101270 -0.048889 4.08337 9.68223 6.28579 0.017492 -0.063861 -0.051544 3.64955 9.20473 13.85653 0.095240 -0.101089 -0.068233 4.61780 7.90053 4.34818 0.044235 0.011643 -0.039492 4.25961 8.49336 11.33067 0.273621 0.076961 -0.234158 2.24916 9.12422 4.50229 -0.055515 0.023573 -0.043993 1.80299 8.41062 12.17074 -0.064265 -0.009431 -0.041942 2.67365 5.63953 8.39714 0.092342 0.027373 -0.144554 0.25361 6.27231 7.66067 -0.048317 0.058773 -0.150659 8.98333 5.23931 15.90985 0.084690 0.094411 0.129541 5.41072 9.63904 2.44869 0.014583 -0.004312 -0.021000 5.58200 0.79556 10.34351 0.087506 -0.035374 0.189251 7.93904 1.91280 6.00913 -0.030713 0.057078 -0.031401 7.63832 1.95549 13.02878 -0.027711 0.038801 -0.016481 6.31234 2.32119 2.53686 -0.015270 0.014540 -0.028607 6.39338 3.17739 9.61049 0.085573 -0.095870 0.111337 8.53974 4.34863 6.64330 -0.019967 -0.120114 -0.112176 8.97142 4.18256 13.72606 -0.002054 -0.055191 -0.017309 9.47558 3.22251 4.35528 0.084420 -0.015982 -0.065155 9.19630 3.19497 11.41241 1.080627 -0.327379 -1.767017 6.95325 3.96298 4.55802 -0.076361 0.014488 -0.054153 6.85780 4.25196 12.05058 -0.020696 0.023680 -0.031961 7.36775 0.96360 8.43014 -0.062169 0.014841 0.007726 6.49393 1.02252 15.27759 -0.082816 -0.049133 0.045301 4.92637 1.82554 7.91693 0.036792 0.004119 0.012429 3.82796 1.44368 15.51688 0.056397 0.026977 0.106069 5.37401 4.77851 2.47698 0.000005 0.018327 -0.044450 5.70209 5.65574 10.26315 -0.184624 0.094814 -0.404878 8.02405 6.79255 5.89061 -0.035925 0.072854 -0.068093 8.13028 6.99831 13.72313 0.110095 0.069772 0.013875 6.35244 7.18407 2.51896 0.011434 0.008057 -0.032804 6.29235 8.10836 9.62738 -0.002410 0.096350 -0.119311 8.64195 9.21814 6.59683 0.003218 -0.060531 -0.059057 8.61786 9.54172 13.91813 -0.064522 -0.044012 0.037682 9.57290 8.14634 4.28435 0.095210 -0.014194 -0.052251 9.10077 8.08767 11.38626 -0.761654 0.381852 1.772437 7.05564 8.87635 4.48975 -0.092545 0.041200 -0.073240 6.73462 8.83750 12.16380 -0.082005 0.031332 -0.061459 7.53745 6.07474 8.42896 0.004385 -0.015880 -0.081212 6.49274 5.69676 15.34276 -0.130066 -0.254833 0.342178 5.04257 6.65376 7.83014 -0.029252 0.016815 -0.119020 4.12581 5.77866 15.85312 -0.166950 0.287328 -0.116265 5.35172 3.40711 16.23900 0.202038 0.056896 0.135793 5.27145 2.63506 13.65129 0.018726 -0.098755 -0.027602 8.08952 7.59968 16.38368 0.093133 0.084595 -0.007682 1.17870 3.56881 15.76697 -0.031773 0.007956 0.012589 1.72436 6.30633 14.75934 0.003777 0.058115 0.124978 6.49656 4.93346 17.92154 0.209481 0.115114 0.132829 4.31877 5.80021 18.08208 0.229421 0.003424 0.267268 0.97890 1.10553 2.51757 -0.002253 -0.029151 -0.004944 1.91994 2.91559 1.70414 0.002919 -0.018918 0.016356 0.90863 5.97807 2.57133 -0.000025 -0.010093 0.002395 2.02044 7.69333 1.66475 -0.004974 -0.014084 0.033188 5.74587 0.83143 2.53578 0.000742 -0.022287 -0.019085 6.68857 2.58671 1.68167 0.001053 -0.013150 0.017925 5.74850 5.70069 2.54215 0.009500 0.001892 0.001801 6.74205 7.43679 1.66582 0.007372 -0.019963 0.027944 5.98570 2.21114 13.12697 0.011521 -0.034539 -0.043838 0.78818 0.14384 14.50197 -0.043276 -0.033253 -0.034890 7.49155 8.36049 16.28019 0.078465 -0.029337 -0.002740 1.44634 2.62680 15.80002 0.013357 0.004366 -0.017307 1.16286 5.97675 15.48682 0.262137 -0.045543 -0.015368 7.42940 5.16574 17.86041 0.500439 0.040160 -0.247515 4.87600 6.13100 18.85832 -0.866372 -0.026457 -1.603926 3.99541 6.33958 17.22928 -0.004539 -0.038981 1.374366 ----------------------------------------------------------------------------------- total drift: 0.090365 0.076824 -0.015293 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -845.6699811964 eV energy without entropy= -845.7265699325 energy(sigma->0) = -845.68884411 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.633 0.997 0.514 2.144 4 0.627 0.982 0.503 2.112 5 0.624 0.998 0.531 2.153 6 0.619 0.975 0.509 2.103 7 0.607 0.935 0.480 2.022 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.622 0.970 0.495 2.087 11 0.626 0.983 0.505 2.114 12 0.620 0.981 0.515 2.116 13 0.619 0.974 0.508 2.101 14 0.624 0.988 0.518 2.129 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.951 0.476 2.048 18 0.629 0.982 0.501 2.111 19 0.622 0.987 0.519 2.129 20 0.617 0.981 0.519 2.118 21 0.636 1.032 0.557 2.226 22 0.619 0.988 0.526 2.133 23 0.620 0.988 0.524 2.133 24 0.620 0.944 0.467 2.031 25 0.629 0.982 0.500 2.111 26 0.615 0.965 0.501 2.082 27 0.617 0.980 0.518 2.116 28 0.600 0.893 0.434 1.927 29 0.624 0.960 0.478 2.062 30 0.625 0.973 0.494 2.092 31 0.592 0.871 0.426 1.888 32 1.239 2.976 0.009 4.224 33 1.232 2.999 0.005 4.236 34 1.235 2.988 0.006 4.228 35 1.235 2.980 0.006 4.221 36 1.238 2.973 0.010 4.221 37 1.234 3.000 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.236 3.007 0.006 4.248 40 1.235 2.991 0.006 4.232 41 1.233 2.978 0.005 4.217 42 1.234 2.992 0.005 4.232 43 1.237 3.004 0.006 4.248 44 1.235 2.991 0.006 4.232 45 1.238 2.974 0.010 4.222 46 1.230 3.005 0.005 4.240 47 1.236 2.964 0.006 4.206 48 1.239 2.975 0.009 4.223 49 1.232 2.999 0.005 4.236 50 1.235 2.988 0.006 4.229 51 1.235 2.987 0.006 4.227 52 1.238 2.972 0.010 4.220 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.232 55 1.241 2.990 0.007 4.237 56 1.235 2.992 0.006 4.233 57 1.232 3.001 0.005 4.238 58 1.234 2.993 0.005 4.232 59 1.233 2.993 0.005 4.231 60 1.236 2.989 0.006 4.231 61 1.233 3.002 0.005 4.240 62 1.240 2.951 0.006 4.197 63 1.240 2.974 0.009 4.222 64 1.235 2.992 0.006 4.232 65 1.234 2.998 0.006 4.237 66 1.242 2.991 0.007 4.240 67 1.238 2.974 0.010 4.222 68 1.236 2.988 0.006 4.230 69 1.233 3.002 0.005 4.241 70 1.242 2.995 0.007 4.244 71 1.230 3.007 0.005 4.242 72 1.233 3.021 0.006 4.259 73 1.233 2.997 0.005 4.235 74 1.238 2.998 0.006 4.242 75 1.232 3.005 0.005 4.242 76 1.240 2.953 0.006 4.200 77 1.231 3.005 0.005 4.241 78 1.244 2.975 0.008 4.227 79 1.239 2.975 0.009 4.223 80 1.234 3.001 0.006 4.241 81 1.235 2.995 0.006 4.236 82 1.229 2.968 0.005 4.202 83 1.238 2.973 0.010 4.221 84 1.233 2.998 0.006 4.237 85 1.232 3.000 0.005 4.237 86 1.233 2.946 0.005 4.185 87 1.229 3.011 0.004 4.244 88 1.238 2.957 0.006 4.200 89 1.233 2.996 0.005 4.234 90 1.229 2.980 0.004 4.213 91 1.231 3.008 0.005 4.244 92 1.240 2.970 0.006 4.216 93 1.231 3.007 0.005 4.243 94 1.235 2.972 0.005 4.212 95 1.229 2.994 0.005 4.227 96 1.246 2.980 0.011 4.236 97 1.244 2.951 0.011 4.206 98 1.246 2.956 0.011 4.212 99 1.240 2.963 0.010 4.213 100 1.247 2.949 0.011 4.207 101 1.246 2.920 0.011 4.177 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.144 107 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 0.148 0.006 0.000 0.155 111 0.148 0.006 0.000 0.155 112 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.156 115 0.156 0.006 0.000 0.162 116 0.141 0.005 0.000 0.146 117 0.123 0.005 0.000 0.128 -------------------------------------------------- tot 108.06 239.24 16.08 363.37 total amount of memory used by VASP MPI-rank0 426137. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12071. 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): 1175.291 User time (sec): 896.545 System time (sec): 278.746 Elapsed time (sec): 1177.130 Maximum memory used (kb): 956164. Average memory used (kb): N/A Minor page faults: 429405 Major page faults: 0 Voluntary context switches: 44344