vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.01 01:44:03 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 35 1.64 78 1.64 4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.091 0.381 0.463- 43 1.60 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 0.348 0.537- 43 1.64 39 1.65 35 1.66 41 1.68 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 0.327 0.594 0.618- 39 1.62 99 1.64 51 1.65 94 1.70 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 0.343 0.840 0.539- 57 1.62 51 1.62 55 1.63 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 0.814 0.122 0.617- 66 1.64 47 1.65 76 1.65 86 1.66 18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.597 0.424 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.836 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.873 0.604 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.816 0.656 0.651- 97 1.65 92 1.65 82 1.67 62 1.69 25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.839 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71 29 0.965 0.387 0.651- 98 1.63 70 1.63 62 1.67 47 1.67 30 0.543 0.216 0.650- 78 1.63 95 1.63 96 1.66 76 1.68 31 0.571 0.515 0.708- 95 1.70 92 1.70 100 1.73 94 1.90 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 0.303 0.187 0.552- 3 1.64 7 1.66 36 0.152 0.270 0.108- 103 0.97 4 1.67 37 0.153 0.278 0.415- 1 1.62 5 1.62 38 0.415 0.491 0.268- 9 1.62 6 1.63 39 0.357 0.440 0.596- 10 1.62 7 1.65 40 0.462 0.310 0.184- 6 1.63 18 1.63 41 0.446 0.376 0.481- 19 1.62 7 1.68 42 0.220 0.437 0.194- 6 1.63 4 1.63 43 0.196 0.407 0.514- 5 1.60 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 0.377 0.687 0.563- 14 1.62 10 1.65 52 0.163 0.764 0.107- 105 0.97 11 1.67 53 0.141 0.780 0.412- 12 1.62 8 1.62 54 0.419 0.994 0.268- 2 1.63 13 1.63 55 0.375 0.944 0.591- 3 1.62 14 1.63 56 0.474 0.811 0.186- 13 1.63 25 1.63 57 0.437 0.872 0.484- 14 1.62 26 1.62 58 0.231 0.936 0.192- 13 1.62 11 1.63 59 0.184 0.865 0.520- 12 1.63 14 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 0.926 0.539 0.679- 29 1.67 24 1.69 63 0.555 0.989 0.105- 106 1.00 25 1.61 64 0.573 0.082 0.442- 26 1.62 15 1.63 65 0.815 0.196 0.256- 16 1.62 20 1.62 66 0.784 0.200 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 0.920 0.429 0.586- 21 1.61 29 1.63 71 0.972 0.331 0.186- 20 1.62 4 1.62 72 0.944 0.328 0.487- 21 1.57 5 1.63 73 0.714 0.407 0.195- 20 1.62 18 1.63 74 0.703 0.436 0.514- 21 1.60 19 1.63 75 0.756 0.099 0.360- 15 1.62 16 1.62 76 0.668 0.097 0.651- 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 1.63 3 1.64 79 0.552 0.490 0.106- 108 1.00 18 1.61 80 0.585 0.580 0.438- 19 1.62 22 1.62 81 0.823 0.697 0.251- 23 1.62 27 1.63 82 0.834 0.718 0.585- 28 1.65 24 1.67 83 0.652 0.737 0.108- 109 0.97 25 1.66 84 0.646 0.832 0.411- 26 1.62 22 1.62 85 0.887 0.946 0.282- 16 1.62 27 1.63 86 0.886 0.978 0.594- 17 1.66 28 1.71 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 0.578 0.653- 24 1.65 31 1.70 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.411 0.607 0.681- 10 1.70 31 1.90 95 0.561 0.345 0.694- 30 1.63 31 1.70 96 0.542 0.270 0.583- 110 0.98 30 1.66 97 0.830 0.780 0.699- 112 0.97 24 1.65 98 0.121 0.366 0.673- 113 0.98 29 1.63 99 0.168 0.646 0.626- 114 0.98 10 1.64 100 0.682 0.489 0.765- 115 0.99 31 1.73 101 0.439 0.633 0.774- 116 0.95 117 1.07 102 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 0.615 0.228 0.560- 96 0.98 111 0.082 0.015 0.619- 45 0.98 112 0.768 0.858 0.695- 97 0.97 113 0.148 0.269 0.675- 98 0.98 114 0.118 0.614 0.660- 99 0.98 115 0.776 0.525 0.768- 100 0.99 116 0.497 0.609 0.805- 101 0.95 117 0.395 0.656 0.733- 101 1.07 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 0.302648540 0.088173870 0.608810570 0.097837850 0.396884080 0.149675610 0.090833690 0.381338180 0.462566510 0.348877110 0.370226080 0.228628800 0.343220660 0.347870120 0.536840230 0.126263950 0.630565070 0.381973250 0.377020630 0.623635060 0.306661370 0.326789710 0.594212790 0.617749810 0.110924510 0.895398760 0.146582620 0.085695800 0.875370290 0.463563250 0.357028540 0.871129810 0.228494140 0.343206320 0.839519010 0.539021900 0.622203930 0.172576020 0.386729050 0.866874770 0.098288940 0.308200490 0.813885980 0.121709170 0.616733580 0.594074430 0.368386390 0.148537670 0.597427490 0.424065810 0.460984870 0.844310140 0.346934370 0.229486500 0.835547810 0.353034240 0.535956230 0.629582630 0.678201850 0.385145050 0.873272220 0.604005720 0.305074550 0.816490200 0.656017980 0.651359720 0.601381020 0.868912000 0.147600060 0.587447680 0.924258020 0.463225340 0.854407730 0.849685990 0.226434890 0.838830370 0.856113140 0.544714250 0.964912190 0.387175820 0.650701420 0.542799580 0.215988050 0.650393560 0.571145260 0.515373140 0.707971190 0.068880470 0.016597420 0.103352750 0.078795040 0.030116140 0.438489050 0.298766660 0.242137380 0.268415090 0.302684700 0.187123520 0.552273340 0.151710360 0.270056660 0.107601940 0.153480100 0.277950270 0.414990090 0.415466680 0.490956790 0.267892510 0.357217370 0.439546990 0.595623060 0.462478430 0.310303500 0.184092420 0.445737650 0.376314110 0.480661710 0.220011690 0.436887430 0.194407420 0.195786370 0.406784690 0.513812860 0.264636230 0.071637870 0.356300840 0.151080460 0.071853180 0.637386610 0.011309780 0.146078830 0.336132900 0.896349260 0.230655170 0.658216660 0.048084850 0.521716000 0.109715960 0.068196260 0.528471950 0.431273550 0.305619540 0.743536570 0.268238630 0.376916190 0.687240750 0.562955630 0.163098530 0.763997970 0.106660480 0.141341520 0.779670260 0.412131620 0.419051070 0.993628100 0.268306190 0.374898110 0.943896230 0.591499670 0.473896150 0.810783380 0.185600020 0.437137360 0.871621810 0.483644420 0.230817350 0.936363140 0.192178080 0.184329870 0.865127870 0.519639760 0.274380060 0.578750610 0.358428320 0.026026410 0.643688400 0.326992240 0.925587640 0.539195610 0.679028210 0.555269620 0.989196100 0.104521440 0.572846940 0.081643320 0.441507980 0.814734990 0.196299270 0.256496980 0.783745500 0.200283510 0.555958090 0.647796590 0.238209030 0.108284560 0.656113790 0.326076100 0.410219240 0.876381810 0.446273250 0.283566260 0.920051220 0.428638360 0.585859000 0.972420920 0.330706880 0.185903040 0.943760340 0.327880310 0.487133410 0.713569880 0.406696550 0.194557140 0.703351210 0.436111140 0.514454480 0.756106810 0.098888730 0.359836870 0.668019290 0.096971860 0.650999250 0.505562790 0.187344010 0.337930610 0.392723910 0.148234580 0.662396170 0.551502030 0.490389150 0.105728730 0.585170850 0.580413760 0.438077880 0.823459700 0.697077910 0.251438030 0.833733130 0.718492540 0.585440520 0.651912480 0.737256710 0.107520710 0.645745510 0.832111690 0.410940420 0.886870190 0.946000990 0.281582690 0.886286960 0.978221080 0.593545810 0.982408670 0.836009010 0.182875660 0.933956330 0.829988440 0.486017190 0.724076780 0.910925840 0.191642820 0.690735720 0.907134300 0.519178530 0.773522520 0.623413830 0.359786520 0.666105370 0.578352370 0.653100030 0.517488120 0.682834440 0.334225970 0.410765540 0.606815700 0.681333790 0.560615050 0.344661430 0.694229300 0.541944030 0.269776450 0.583279720 0.829683600 0.779718270 0.698920550 0.121357970 0.365915480 0.673080660 0.168055970 0.645874600 0.626318450 0.681677940 0.488601780 0.764848020 0.438768330 0.633265590 0.774083290 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 0.614984740 0.228120570 0.560094690 0.081583200 0.014783670 0.619026230 0.768010030 0.857724580 0.694935670 0.148460180 0.269128970 0.674628950 0.118191070 0.613633070 0.659828020 0.775639300 0.525275400 0.768432880 0.497011990 0.609137170 0.804843680 0.395250600 0.656403810 0.733243450 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 0.30264854 0.08817387 0.60881057 0.09783785 0.39688408 0.14967561 0.09083369 0.38133818 0.46256651 0.34887711 0.37022608 0.22862880 0.34322066 0.34787012 0.53684023 0.12626395 0.63056507 0.38197325 0.37702063 0.62363506 0.30666137 0.32678971 0.59421279 0.61774981 0.11092451 0.89539876 0.14658262 0.08569580 0.87537029 0.46356325 0.35702854 0.87112981 0.22849414 0.34320632 0.83951901 0.53902190 0.62220393 0.17257602 0.38672905 0.86687477 0.09828894 0.30820049 0.81388598 0.12170917 0.61673358 0.59407443 0.36838639 0.14853767 0.59742749 0.42406581 0.46098487 0.84431014 0.34693437 0.22948650 0.83554781 0.35303424 0.53595623 0.62958263 0.67820185 0.38514505 0.87327222 0.60400572 0.30507455 0.81649020 0.65601798 0.65135972 0.60138102 0.86891200 0.14760006 0.58744768 0.92425802 0.46322534 0.85440773 0.84968599 0.22643489 0.83883037 0.85611314 0.54471425 0.96491219 0.38717582 0.65070142 0.54279958 0.21598805 0.65039356 0.57114526 0.51537314 0.70797119 0.06888047 0.01659742 0.10335275 0.07879504 0.03011614 0.43848905 0.29876666 0.24213738 0.26841509 0.30268470 0.18712352 0.55227334 0.15171036 0.27005666 0.10760194 0.15348010 0.27795027 0.41499009 0.41546668 0.49095679 0.26789251 0.35721737 0.43954699 0.59562306 0.46247843 0.31030350 0.18409242 0.44573765 0.37631411 0.48066171 0.22001169 0.43688743 0.19440742 0.19578637 0.40678469 0.51381286 0.26463623 0.07163787 0.35630084 0.15108046 0.07185318 0.63738661 0.01130978 0.14607883 0.33613290 0.89634926 0.23065517 0.65821666 0.04808485 0.52171600 0.10971596 0.06819626 0.52847195 0.43127355 0.30561954 0.74353657 0.26823863 0.37691619 0.68724075 0.56295563 0.16309853 0.76399797 0.10666048 0.14134152 0.77967026 0.41213162 0.41905107 0.99362810 0.26830619 0.37489811 0.94389623 0.59149967 0.47389615 0.81078338 0.18560002 0.43713736 0.87162181 0.48364442 0.23081735 0.93636314 0.19217808 0.18432987 0.86512787 0.51963976 0.27438006 0.57875061 0.35842832 0.02602641 0.64368840 0.32699224 0.92558764 0.53919561 0.67902821 0.55526962 0.98919610 0.10452144 0.57284694 0.08164332 0.44150798 0.81473499 0.19629927 0.25649698 0.78374550 0.20028351 0.55595809 0.64779659 0.23820903 0.10828456 0.65611379 0.32607610 0.41021924 0.87638181 0.44627325 0.28356626 0.92005122 0.42863836 0.58585900 0.97242092 0.33070688 0.18590304 0.94376034 0.32788031 0.48713341 0.71356988 0.40669655 0.19455714 0.70335121 0.43611114 0.51445448 0.75610681 0.09888873 0.35983687 0.66801929 0.09697186 0.65099925 0.50556279 0.18734401 0.33793061 0.39272391 0.14823458 0.66239617 0.55150203 0.49038915 0.10572873 0.58517085 0.58041376 0.43807788 0.82345970 0.69707791 0.25143803 0.83373313 0.71849254 0.58544052 0.65191248 0.73725671 0.10752071 0.64574551 0.83211169 0.41094042 0.88687019 0.94600099 0.28158269 0.88628696 0.97822108 0.59354581 0.98240867 0.83600901 0.18287566 0.93395633 0.82998844 0.48601719 0.72407678 0.91092584 0.19164282 0.69073572 0.90713430 0.51917853 0.77352252 0.62341383 0.35978652 0.66610537 0.57835237 0.65310003 0.51748812 0.68283444 0.33422597 0.41076554 0.60681570 0.68133379 0.56061505 0.34466143 0.69422930 0.54194403 0.26977645 0.58327972 0.82968360 0.77971827 0.69892055 0.12135797 0.36591548 0.67308066 0.16805597 0.64587460 0.62631845 0.68167794 0.48860178 0.76484802 0.43876833 0.63326559 0.77408329 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 0.61498474 0.22812057 0.56009469 0.08158320 0.01478367 0.61902623 0.76801003 0.85772458 0.69493567 0.14846018 0.26912897 0.67462895 0.11819107 0.61363307 0.65982802 0.77563930 0.52527540 0.76843288 0.49701199 0.60913717 0.80484368 0.39525060 0.65640381 0.73324345 position of ions in cartesian coordinates (Angst): 1.22250913 1.26131072 9.04343871 3.61638795 1.20185624 7.19583206 2.94910422 0.85919440 14.26301921 0.95336332 3.86736548 3.50655229 0.88511254 3.71588125 10.83686017 3.39957020 3.60760140 5.35624237 3.34445194 3.38975777 12.57692112 1.23035633 6.14442782 8.94874707 3.67380967 6.07689959 7.18436444 3.18434351 5.79019957 14.47244487 1.08088392 8.72505205 3.43409071 0.83504730 8.52988822 10.86021148 3.47900034 8.48856763 5.35308759 3.34431221 8.18054188 12.62803259 6.06295420 1.68163596 9.06016443 8.44710516 0.95775888 7.22042246 7.93076543 1.18597310 14.44863696 5.78885135 3.58967487 3.47989300 5.82152464 4.13223295 10.79980602 8.22722818 3.38063952 5.37633629 8.14184524 3.44007861 12.55621105 6.13485461 6.60861585 9.02305498 8.50944396 5.88562502 7.14718893 7.95614179 6.39244912 15.25984709 5.86004910 8.46695658 3.45792697 5.72427818 9.00626591 10.85229503 8.32562233 8.27961219 5.30484414 8.17383155 8.34224039 12.76139114 9.40241315 3.77276509 15.24442464 5.28921280 2.10465668 15.23721220 5.56542218 5.02196080 16.58612249 0.67119334 0.16173057 2.42131515 0.76780408 0.29346131 10.27278115 2.91127794 2.35946411 6.28834284 2.94945658 1.82339146 12.93848308 1.47831430 2.63151851 2.52086382 1.49555921 2.70843637 9.72225503 4.04844028 4.78404007 6.27610000 3.48084036 4.28308653 13.95406645 4.50653782 3.02369660 4.31285831 4.34341030 3.66692511 11.26078873 2.14386431 4.25717092 4.55451483 1.90780504 3.96384019 12.03744326 2.57870011 0.69806233 8.34730206 1.47217635 0.70016038 14.93248954 0.11020612 1.42343886 7.87481402 8.73431402 2.24757779 15.42048928 0.46855417 5.08376765 2.57039040 0.66452618 5.14959979 10.10373872 2.97805460 7.24525827 6.28420879 3.67279197 6.69669379 13.18874435 1.58928427 7.44464070 2.49880759 1.37727700 7.59735651 9.65528771 4.08336772 9.68223017 6.28579156 3.65312715 9.19762691 13.85746499 4.61779573 7.90053271 4.34817788 4.25960632 8.49336184 11.33066671 2.24915812 9.12422207 4.50228656 1.79616924 8.43008281 12.17395401 2.67364711 5.63953114 8.39714398 0.25360967 6.27230575 7.66066956 9.01922215 5.25409457 15.90805561 5.41072486 9.63904334 2.44869485 5.58200389 0.79555864 10.34350767 7.93903846 1.91280290 6.00912917 7.63706695 1.95162661 13.02480823 6.31233727 2.32118502 2.53685602 6.39338273 3.17738986 9.61048508 8.53974480 4.34862936 6.64329960 8.96527350 4.17678934 13.72531718 9.47558062 3.22251366 4.35527693 9.19630276 3.19497066 11.41240565 6.95325325 3.96298133 4.55802242 6.85367926 4.24960650 12.05247493 7.36774671 0.96360343 8.43014304 6.50939373 0.94492483 15.25140211 4.92636561 1.82553998 7.91693019 3.82682745 1.44444518 15.51840550 5.37401226 4.77850880 2.47697885 5.70209202 5.65573741 10.26314839 8.02405482 6.79255022 5.89060971 8.12416241 7.00122123 13.71551316 6.35244382 7.18406530 2.51896079 6.29235089 8.10836258 9.62738066 8.64194693 9.21813637 6.59682915 8.63626375 9.53209923 13.90540130 9.57290445 8.14633932 4.28435244 9.10076935 8.08767296 11.38625520 7.05563585 8.87635288 4.48974666 6.73074989 8.83940690 12.16314846 7.53745096 6.07474385 8.42896346 6.49074388 5.63565057 15.30061851 5.04256984 6.65375729 7.83013907 4.00263087 5.91300636 15.96207001 5.46281244 3.35849127 16.26418189 5.28087605 2.62878806 13.66489063 8.08470250 7.59782433 16.37408699 1.18255089 3.56559753 15.76871832 1.63759115 6.29360878 14.67318822 6.64248798 4.76109210 17.91861466 4.27549901 6.17074255 18.13497561 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 5.99260810 2.22287983 13.12171917 0.79497281 0.14405681 14.50234843 7.48373550 8.35794278 16.28073050 1.44664350 2.62247880 15.80499116 1.15169161 5.97943700 15.45823971 7.55807754 5.11845159 18.00259961 4.84304387 5.93562751 18.85562019 3.85144833 6.39620877 17.17819291 -------------------------------------------------------------------------------------------------------- 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 426142. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12076. 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) : 0.4228985E+04 (-0.2385073E+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 = 45965.25590977 -Hartree energ DENC = -76090.45077471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.35845203 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02179307 eigenvalues EBANDS = -1918.25989721 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4228.98539935 eV energy without entropy = 4228.96360629 energy(sigma->0) = 4228.97813500 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3351 total energy-change (2. order) :-0.4654048E+04 (-0.4558346E+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 = 45965.25590977 -Hartree energ DENC = -76090.45077471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.35845203 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00767419 eigenvalues EBANDS = -6572.29331526 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.06213758 eV energy without entropy = -425.06981177 energy(sigma->0) = -425.06469565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5151891E+03 (-0.5128714E+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 = 45965.25590977 -Hartree energ DENC = -76090.45077471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.35845203 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02484948 eigenvalues EBANDS = -7087.49961017 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -940.25125720 eV energy without entropy = -940.27610668 energy(sigma->0) = -940.25954036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1242332E+02 (-0.1237519E+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 = 45965.25590977 -Hartree energ DENC = -76090.45077471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.35845203 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02475499 eigenvalues EBANDS = -7099.92283593 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -952.67457745 eV energy without entropy = -952.69933244 energy(sigma->0) = -952.68282911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.4097766E+00 (-0.4092044E+00) number of electron 560.0000219 magnetization augmentation part 51.8784853 magnetization Broyden mixing: rms(total) = 0.80793E+01 rms(broyden)= 0.80737E+01 rms(prec ) = 0.83928E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -76090.45077471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.35845203 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02481630 eigenvalues EBANDS = -7100.33267383 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -953.08435405 eV energy without entropy = -953.10917034 energy(sigma->0) = -953.09262614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1079319E+03 (-0.4710175E+02) number of electron 560.0000185 magnetization augmentation part 42.1898542 magnetization Broyden mixing: rms(total) = 0.37392E+01 rms(broyden)= 0.37369E+01 rms(prec ) = 0.37718E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1273 1.1273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77400.76622610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.08300902 PAW double counting = 45640.37739146 -45243.65504241 entropy T*S EENTRO = 0.02509299 eigenvalues EBANDS = -5742.18977350 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.15246777 eV energy without entropy = -845.17756077 energy(sigma->0) = -845.16083210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3525 total energy-change (2. order) : 0.3945277E+00 (-0.1433969E+01) number of electron 560.0000185 magnetization augmentation part 41.5351225 magnetization Broyden mixing: rms(total) = 0.14544E+01 rms(broyden)= 0.14542E+01 rms(prec ) = 0.14826E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2694 1.2694 1.2694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77609.54562771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1809.78202247 PAW double counting = 64849.76075356 -64452.62138254 entropy T*S EENTRO = 0.01751446 eigenvalues EBANDS = -5544.12430109 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.75794008 eV energy without entropy = -844.77545454 energy(sigma->0) = -844.76377823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.3291554E+00 (-0.9347857E-01) number of electron 560.0000185 magnetization augmentation part 41.7353312 magnetization Broyden mixing: rms(total) = 0.60180E+00 rms(broyden)= 0.60178E+00 rms(prec ) = 0.61942E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5574 1.0834 1.0834 2.5052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77712.81050578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1813.69877509 PAW double counting = 74592.30998692 -74195.23241095 entropy T*S EENTRO = 0.02408632 eigenvalues EBANDS = -5444.39179704 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.42878468 eV energy without entropy = -844.45287100 energy(sigma->0) = -844.43681345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.5301812E-01 (-0.4330237E-01) number of electron 560.0000184 magnetization augmentation part 41.6668946 magnetization Broyden mixing: rms(total) = 0.92345E-01 rms(broyden)= 0.92261E-01 rms(prec ) = 0.10456E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4644 2.5038 1.3034 1.0252 1.0252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77845.62879685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.54125975 PAW double counting = 82399.46186769 -82002.93572007 entropy T*S EENTRO = 0.03061386 eigenvalues EBANDS = -5316.81807170 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.37576656 eV energy without entropy = -844.40638042 energy(sigma->0) = -844.38597118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3273 total energy-change (2. order) : 0.3514561E-02 (-0.7193328E-02) number of electron 560.0000185 magnetization augmentation part 41.6295768 magnetization Broyden mixing: rms(total) = 0.64616E-01 rms(broyden)= 0.64519E-01 rms(prec ) = 0.75886E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3657 2.5485 1.6059 1.0217 1.0217 0.6308 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77869.95267053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.01463205 PAW double counting = 81954.96261386 -81558.40533950 entropy T*S EENTRO = 0.03486378 eigenvalues EBANDS = -5292.99943242 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.37225200 eV energy without entropy = -844.40711578 energy(sigma->0) = -844.38387326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3462 total energy-change (2. order) : 0.1162872E-01 (-0.8994778E-03) number of electron 560.0000184 magnetization augmentation part 41.6365609 magnetization Broyden mixing: rms(total) = 0.66116E-01 rms(broyden)= 0.65806E-01 rms(prec ) = 0.82115E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1580 2.5475 1.6152 1.0206 1.0206 0.6125 0.1318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77885.58464051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.20180455 PAW double counting = 81779.22475913 -81382.59859708 entropy T*S EENTRO = 0.06392772 eigenvalues EBANDS = -5277.64095785 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.36062328 eV energy without entropy = -844.42455101 energy(sigma->0) = -844.38193252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.3101123E-02 (-0.3151434E-03) number of electron 560.0000184 magnetization augmentation part 41.6377297 magnetization Broyden mixing: rms(total) = 0.68520E-01 rms(broyden)= 0.68490E-01 rms(prec ) = 0.85837E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0174 2.5470 1.6011 1.0173 1.0173 0.6033 0.2454 0.0902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77886.21536991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.20498974 PAW double counting = 81772.45424272 -81375.82638481 entropy T*S EENTRO = 0.06854485 eigenvalues EBANDS = -5277.01662551 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.35752216 eV energy without entropy = -844.42606701 energy(sigma->0) = -844.38037044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3507 total energy-change (2. order) : 0.2563493E-03 (-0.2179330E-04) number of electron 560.0000184 magnetization augmentation part 41.6381241 magnetization Broyden mixing: rms(total) = 0.63583E-01 rms(broyden)= 0.63581E-01 rms(prec ) = 0.80131E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0775 2.5648 1.8637 1.0136 1.0136 0.7686 0.5117 0.5117 0.3723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77886.08893055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.20218857 PAW double counting = 81769.86977278 -81373.24114333 entropy T*S EENTRO = 0.06505320 eigenvalues EBANDS = -5277.13728723 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.35726581 eV energy without entropy = -844.42231901 energy(sigma->0) = -844.37895021 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 4461 total energy-change (2. order) : 0.1387078E-02 (-0.2950299E-03) number of electron 560.0000184 magnetization augmentation part 41.6403378 magnetization Broyden mixing: rms(total) = 0.42307E-01 rms(broyden)= 0.42197E-01 rms(prec ) = 0.54771E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1472 2.4637 2.4637 1.0539 1.0539 0.9868 0.9868 0.4171 0.4495 0.4495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77898.64217715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.29897726 PAW double counting = 81568.22937547 -81171.54653428 entropy T*S EENTRO = 0.04868791 eigenvalues EBANDS = -5264.71728871 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.35587873 eV energy without entropy = -844.40456664 energy(sigma->0) = -844.37210803 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 4038 total energy-change (2. order) :-0.9573722E-03 (-0.5155659E-03) number of electron 560.0000184 magnetization augmentation part 41.6379973 magnetization Broyden mixing: rms(total) = 0.40320E-01 rms(broyden)= 0.40246E-01 rms(prec ) = 0.48289E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1337 2.6888 2.5257 0.4221 1.0802 1.0802 0.9157 0.9157 0.7921 0.4582 0.4582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77915.40955514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.40820500 PAW double counting = 81374.74222550 -80978.01440709 entropy T*S EENTRO = 0.04278601 eigenvalues EBANDS = -5248.09917116 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.35683610 eV energy without entropy = -844.39962212 energy(sigma->0) = -844.37109811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) :-0.4250348E-02 (-0.9679461E-03) number of electron 560.0000184 magnetization augmentation part 41.6419189 magnetization Broyden mixing: rms(total) = 0.48368E-01 rms(broyden)= 0.48365E-01 rms(prec ) = 0.55571E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1388 2.7777 2.5313 0.4247 1.0206 1.0206 1.0797 1.0797 0.8451 0.8451 0.4514 0.4514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77925.78922950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.45191133 PAW double counting = 81313.80194196 -80917.04168082 entropy T*S EENTRO = 0.04230303 eigenvalues EBANDS = -5237.79941322 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.36108645 eV energy without entropy = -844.40338948 energy(sigma->0) = -844.37518746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 4128 total energy-change (2. order) :-0.8636933E-02 (-0.2842962E-03) number of electron 560.0000184 magnetization augmentation part 41.6411606 magnetization Broyden mixing: rms(total) = 0.53327E-01 rms(broyden)= 0.53324E-01 rms(prec ) = 0.60340E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2276 2.4456 2.0878 2.0878 1.9410 0.4256 0.9800 0.9800 1.0534 1.0534 0.7672 0.4549 0.4549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77932.37581168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.47963100 PAW double counting = 81319.91366172 -80923.14813580 entropy T*S EENTRO = 0.03953255 eigenvalues EBANDS = -5231.25168194 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.36972338 eV energy without entropy = -844.40925593 energy(sigma->0) = -844.38290090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 4506 total energy-change (2. order) :-0.2054493E-01 (-0.4438592E-03) number of electron 560.0000184 magnetization augmentation part 41.6396175 magnetization Broyden mixing: rms(total) = 0.60461E-01 rms(broyden)= 0.60348E-01 rms(prec ) = 0.66885E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1874 2.3891 2.3891 2.1162 2.1162 0.4257 1.0450 1.0450 0.9739 0.9739 0.5209 0.5209 0.4600 0.4600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77938.22623239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.49997932 PAW double counting = 81351.74927703 -80954.98549480 entropy T*S EENTRO = 0.02579635 eigenvalues EBANDS = -5225.42667459 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.39026832 eV energy without entropy = -844.41606466 energy(sigma->0) = -844.39886710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5950639E-02 (-0.1764567E-02) number of electron 560.0000184 magnetization augmentation part 41.6381040 magnetization Broyden mixing: rms(total) = 0.69436E-01 rms(broyden)= 0.69421E-01 rms(prec ) = 0.76321E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1694 2.4838 2.4838 2.3634 1.6873 0.7148 0.4259 1.0504 1.0504 0.9526 0.9526 0.6505 0.6505 0.4530 0.4530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77936.04189881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.50076241 PAW double counting = 81334.35109964 -80937.58972203 entropy T*S EENTRO = 0.02276406 eigenvalues EBANDS = -5227.61230499 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.39621896 eV energy without entropy = -844.41898302 energy(sigma->0) = -844.40380698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) : 0.1257146E-02 (-0.3000245E-03) number of electron 560.0000184 magnetization augmentation part 41.6389935 magnetization Broyden mixing: rms(total) = 0.66459E-01 rms(broyden)= 0.66458E-01 rms(prec ) = 0.73446E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1028 2.4346 2.4346 2.4138 1.6836 1.0491 1.0491 0.9610 0.9610 0.4257 0.6504 0.6504 0.4534 0.4534 0.4606 0.4606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77938.89782034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.51009378 PAW double counting = 81336.59247569 -80939.83225565 entropy T*S EENTRO = 0.02454557 eigenvalues EBANDS = -5224.76508163 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.39496181 eV energy without entropy = -844.41950738 energy(sigma->0) = -844.40314367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.1893401E-02 (-0.1200023E-04) number of electron 560.0000184 magnetization augmentation part 41.6388755 magnetization Broyden mixing: rms(total) = 0.67850E-01 rms(broyden)= 0.67849E-01 rms(prec ) = 0.74924E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1599 2.4216 2.3631 2.3631 1.3236 1.3236 1.6313 0.4258 1.0588 1.0588 0.9715 0.9715 0.6756 0.6756 0.4524 0.4524 0.3893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77938.09807648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.50779417 PAW double counting = 81336.95490063 -80940.19277090 entropy T*S EENTRO = 0.02349780 eigenvalues EBANDS = -5225.56528120 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.39685521 eV energy without entropy = -844.42035301 energy(sigma->0) = -844.40468781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 4740 total energy-change (2. order) :-0.8092356E-02 (-0.2222949E-03) number of electron 560.0000184 magnetization augmentation part 41.6389357 magnetization Broyden mixing: rms(total) = 0.72453E-01 rms(broyden)= 0.72449E-01 rms(prec ) = 0.80340E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0959 2.4196 2.3988 2.3988 1.2634 1.2634 1.5778 0.4258 1.0620 1.0620 0.9709 0.9709 0.6748 0.6748 0.4524 0.4524 0.4173 0.1452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77935.12377440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.49984333 PAW double counting = 81337.71354295 -80940.94402390 entropy T*S EENTRO = 0.02124411 eigenvalues EBANDS = -5228.54486043 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.40494757 eV energy without entropy = -844.42619168 energy(sigma->0) = -844.41202894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1505116E-02 (-0.1827656E-03) number of electron 560.0000184 magnetization augmentation part 41.6396127 magnetization Broyden mixing: rms(total) = 0.74654E-01 rms(broyden)= 0.74654E-01 rms(prec ) = 0.82768E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0604 2.3839 2.3520 2.3520 1.3187 1.3187 1.6251 1.0617 1.0617 0.9770 0.9770 0.4258 0.6613 0.6613 0.4520 0.4520 0.4047 0.3872 0.2159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77934.73265479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.49941794 PAW double counting = 81336.86875222 -80940.09904470 entropy T*S EENTRO = 0.02098339 eigenvalues EBANDS = -5228.93698751 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.40645268 eV energy without entropy = -844.42743607 energy(sigma->0) = -844.41344715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 4002 total energy-change (2. order) :-0.1073976E-02 (-0.1987523E-04) number of electron 560.0000184 magnetization augmentation part 41.6401400 magnetization Broyden mixing: rms(total) = 0.75623E-01 rms(broyden)= 0.75623E-01 rms(prec ) = 0.83836E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1307 1.8575 2.5043 2.5043 1.4414 1.4414 1.7151 1.7151 0.4258 1.0991 1.0493 0.9527 0.9527 0.7448 0.7448 0.4953 0.4953 0.4532 0.4532 0.4377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77934.02936468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.49341231 PAW double counting = 81334.53219450 -80937.76002676 entropy T*S EENTRO = 0.02079368 eigenvalues EBANDS = -5229.63761646 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.40752666 eV energy without entropy = -844.42832034 energy(sigma->0) = -844.41445789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 4308 total energy-change (2. order) : 0.1099163E-01 (-0.1399807E-03) number of electron 560.0000184 magnetization augmentation part 41.6409895 magnetization Broyden mixing: rms(total) = 0.68932E-01 rms(broyden)= 0.68929E-01 rms(prec ) = 0.76087E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2641 3.8254 2.1907 2.1907 2.5907 2.5907 0.4258 1.3595 1.3595 1.1048 1.1048 0.9661 0.9661 0.5723 0.5723 0.7081 0.7081 0.6837 0.4532 0.4532 0.4562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77935.62446900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.48769014 PAW double counting = 81336.50141667 -80939.72748246 entropy T*S EENTRO = 0.02237847 eigenvalues EBANDS = -5228.02914962 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.39653503 eV energy without entropy = -844.41891350 energy(sigma->0) = -844.40399452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 4524 total energy-change (2. order) : 0.1684178E-01 (-0.9223916E-03) number of electron 560.0000184 magnetization augmentation part 41.6435242 magnetization Broyden mixing: rms(total) = 0.57469E-01 rms(broyden)= 0.57453E-01 rms(prec ) = 0.62615E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3177 4.8832 2.5983 2.5983 2.0271 2.0271 1.9232 0.4258 1.2193 1.2193 1.0656 1.0656 0.8809 0.8126 0.8126 0.6649 0.6649 0.7137 0.7137 0.4533 0.4533 0.4484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77936.46510769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.45793326 PAW double counting = 81358.30422970 -80961.52304511 entropy T*S EENTRO = 0.02565271 eigenvalues EBANDS = -5227.15243688 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.37969325 eV energy without entropy = -844.40534596 energy(sigma->0) = -844.38824416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 3759 total energy-change (2. order) : 0.8220253E-02 (-0.1368103E-02) number of electron 560.0000184 magnetization augmentation part 41.6443837 magnetization Broyden mixing: rms(total) = 0.49807E-01 rms(broyden)= 0.49752E-01 rms(prec ) = 0.54749E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3495 5.8365 3.1378 2.5982 1.8981 1.8981 2.0474 0.4258 1.1983 1.1983 1.0533 1.0533 0.8146 0.8146 0.8625 0.7807 0.7807 0.6429 0.6429 0.6454 0.4533 0.4533 0.4524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77942.03920903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.48344832 PAW double counting = 81382.47945481 -80985.70599880 entropy T*S EENTRO = 0.03517336 eigenvalues EBANDS = -5221.59742242 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.37147300 eV energy without entropy = -844.40664636 energy(sigma->0) = -844.38319745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 4380 total energy-change (2. order) : 0.1110182E-01 ( 0.1797847E-02) number of electron 560.0000184 magnetization augmentation part 41.6442972 magnetization Broyden mixing: rms(total) = 0.35359E-01 rms(broyden)= 0.35230E-01 rms(prec ) = 0.39381E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3185 6.0483 3.0897 2.6043 1.9775 1.9775 2.0039 0.4258 1.1311 1.1311 0.9638 0.9638 1.0504 1.0504 0.8765 0.6156 0.6156 0.7167 0.7167 0.6452 0.4532 0.4532 0.4572 0.3581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77951.10673767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.50787951 PAW double counting = 81381.47128662 -80984.70531325 entropy T*S EENTRO = 0.04432546 eigenvalues EBANDS = -5212.54489259 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.36037118 eV energy without entropy = -844.40469663 energy(sigma->0) = -844.37514633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.2951833E-03 (-0.1358713E-02) number of electron 560.0000184 magnetization augmentation part 41.6423273 magnetization Broyden mixing: rms(total) = 0.33355E-01 rms(broyden)= 0.33348E-01 rms(prec ) = 0.36844E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2962 6.1773 3.0900 2.5963 2.0652 2.0652 2.0222 0.4258 1.1725 1.1725 1.0469 1.0469 0.8442 0.8442 0.8476 0.7296 0.7296 0.6298 0.6298 0.6361 0.4533 0.4533 0.4510 0.4900 0.4900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77950.86438081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.51150020 PAW double counting = 81388.26428724 -80991.49900533 entropy T*S EENTRO = 0.04522265 eigenvalues EBANDS = -5212.79137108 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.36066636 eV energy without entropy = -844.40588901 energy(sigma->0) = -844.37574058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1238634E-03 (-0.3574240E-04) number of electron 560.0000184 magnetization augmentation part 41.6422080 magnetization Broyden mixing: rms(total) = 0.35792E-01 rms(broyden)= 0.35782E-01 rms(prec ) = 0.40138E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3375 6.1920 2.9480 2.5053 2.5053 2.6273 1.9563 0.4258 1.2616 1.2616 0.9095 0.9095 1.0479 1.0479 0.8673 0.8308 0.8308 0.7900 0.7900 0.6317 0.6317 0.6984 0.4533 0.4533 0.4513 0.4114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77951.45347137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.51699792 PAW double counting = 81398.70356237 -81001.93858804 entropy T*S EENTRO = 0.04577186 eigenvalues EBANDS = -5212.20814372 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.36079022 eV energy without entropy = -844.40656208 energy(sigma->0) = -844.37604751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 4740 total energy-change (2. order) :-0.5894330E-02 (-0.1669255E-02) number of electron 560.0000184 magnetization augmentation part 41.6408651 magnetization Broyden mixing: rms(total) = 0.36731E-01 rms(broyden)= 0.36357E-01 rms(prec ) = 0.42056E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4065 7.1556 3.6308 2.5099 2.5099 2.6098 2.2417 0.4258 1.2755 1.2755 0.9319 0.9319 1.0481 1.0481 0.9959 0.9959 0.8556 0.8556 0.7650 0.7650 0.6203 0.6203 0.7467 0.4533 0.4533 0.4497 0.3974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77947.77796889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.52525906 PAW double counting = 81454.04920908 -81057.28219083 entropy T*S EENTRO = 0.04296049 eigenvalues EBANDS = -5215.89703422 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.36668455 eV energy without entropy = -844.40964504 energy(sigma->0) = -844.38100472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 4335 total energy-change (2. order) : 0.9295945E-02 ( 0.3158823E-03) number of electron 560.0000183 magnetization augmentation part 41.6391310 magnetization Broyden mixing: rms(total) = 0.33885E-01 rms(broyden)= 0.33589E-01 rms(prec ) = 0.40930E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3736 7.2702 3.8218 2.5275 2.5275 2.5868 2.1737 0.4258 0.9703 0.9703 1.2438 1.2438 1.0440 1.0440 0.9139 0.9139 0.9317 0.9317 0.7703 0.7703 0.7708 0.6188 0.6188 0.4533 0.4533 0.4503 0.4359 0.2059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77956.47162621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.55550508 PAW double counting = 81481.47127182 -81084.71660449 entropy T*S EENTRO = 0.07050132 eigenvalues EBANDS = -5207.23951688 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.35738861 eV energy without entropy = -844.42788992 energy(sigma->0) = -844.38088905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.1756005E-02 (-0.4573051E-03) number of electron 560.0000182 magnetization augmentation part 41.6381892 magnetization Broyden mixing: rms(total) = 0.44503E-01 rms(broyden)= 0.44425E-01 rms(prec ) = 0.54684E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3254 7.2712 3.8244 2.5340 2.5340 2.5865 2.1700 0.4258 0.9724 0.9724 1.2428 1.2428 1.0462 1.0462 0.9140 0.9140 0.9321 0.9321 0.7692 0.7692 0.7697 0.6188 0.6188 0.4533 0.4533 0.4503 0.4300 0.0680 0.1486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77957.25945226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.55545645 PAW double counting = 81480.79476178 -81084.03892748 entropy T*S EENTRO = 0.08117585 eigenvalues EBANDS = -5206.46172770 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.35563260 eV energy without entropy = -844.43680845 energy(sigma->0) = -844.38269122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) : 0.5490260E-03 (-0.8796265E-04) number of electron 560.0000182 magnetization augmentation part 41.6381589 magnetization Broyden mixing: rms(total) = 0.43480E-01 rms(broyden)= 0.43477E-01 rms(prec ) = 0.53921E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2866 7.2767 3.8384 2.5448 2.5448 2.5915 2.1791 0.4258 0.9712 0.9712 1.2410 1.2410 1.0495 1.0495 0.9057 0.9057 0.9434 0.9434 0.7659 0.7659 0.7631 0.6187 0.6187 0.4533 0.4533 0.4514 0.4329 0.0837 0.0837 0.1976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77957.24817024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.55581457 PAW double counting = 81480.76250371 -81084.00665690 entropy T*S EENTRO = 0.08135879 eigenvalues EBANDS = -5206.47301427 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.35508358 eV energy without entropy = -844.43644237 energy(sigma->0) = -844.38220317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 2184 total energy-change (2. order) :-0.4094868E-04 (-0.2140079E-05) number of electron 560.0000182 magnetization augmentation part 41.6379985 magnetization Broyden mixing: rms(total) = 0.46547E-01 rms(broyden)= 0.46543E-01 rms(prec ) = 0.57174E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2707 7.2403 3.8761 2.5268 2.5268 2.6034 2.0797 1.3645 1.3645 0.4258 0.9531 0.9531 1.0710 1.0247 1.0247 0.9564 0.8780 0.8780 0.7647 0.7647 0.7543 0.6195 0.6195 0.4533 0.4533 0.4477 0.4477 0.2705 0.2705 0.2549 0.2549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77957.48439950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.55717498 PAW double counting = 81480.48047009 -81083.72503738 entropy T*S EENTRO = 0.08184181 eigenvalues EBANDS = -5206.23825528 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.35512453 eV energy without entropy = -844.43696633 energy(sigma->0) = -844.38240513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) : 0.8130761E-03 (-0.2357837E-04) number of electron 560.0000182 magnetization augmentation part 41.6370451 magnetization Broyden mixing: rms(total) = 0.50009E-01 rms(broyden)= 0.50006E-01 rms(prec ) = 0.61130E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2788 7.2453 4.1358 2.6127 2.6127 2.6416 2.3604 1.0395 1.0395 1.2690 1.2690 0.4258 0.5962 1.0739 1.0739 0.9409 0.9409 0.8514 0.8514 0.7562 0.7562 0.7467 0.6170 0.6170 0.4533 0.4533 0.4503 0.4503 0.3723 0.3723 0.3088 0.3088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77957.39750714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.56458250 PAW double counting = 81484.15705286 -81087.40342791 entropy T*S EENTRO = 0.08468594 eigenvalues EBANDS = -5206.33277846 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.35431145 eV energy without entropy = -844.43899739 energy(sigma->0) = -844.38254010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.3831582E-03 (-0.4786113E-04) number of electron 560.0000182 magnetization augmentation part 41.6374555 magnetization Broyden mixing: rms(total) = 0.53116E-01 rms(broyden)= 0.53108E-01 rms(prec ) = 0.65613E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2650 7.1823 4.2673 2.5823 2.5823 2.6509 2.3453 0.9603 1.0709 1.0709 1.2629 1.2629 0.4258 1.0757 1.0757 0.9413 0.9413 0.8417 0.8417 0.7584 0.7584 0.7577 0.6183 0.6183 0.4250 0.4250 0.4533 0.4533 0.4458 0.4507 0.3339 0.2996 0.2996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77958.67809260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.56100897 PAW double counting = 81498.43635148 -81101.68296443 entropy T*S EENTRO = 0.08877762 eigenvalues EBANDS = -5205.05209009 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.35392829 eV energy without entropy = -844.44270592 energy(sigma->0) = -844.38352083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1997352E-02 (-0.1366858E-04) number of electron 560.0000182 magnetization augmentation part 41.6383189 magnetization Broyden mixing: rms(total) = 0.40478E-01 rms(broyden)= 0.40459E-01 rms(prec ) = 0.50403E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2530 7.0956 4.3434 2.5437 2.5437 2.6574 2.3696 1.3347 1.0616 1.0616 1.2808 1.2808 0.4258 1.0692 1.0692 0.9535 0.9535 0.8333 0.8333 0.7635 0.7635 0.7531 0.6194 0.6194 0.4596 0.4596 0.4533 0.4533 0.4489 0.4510 0.3717 0.3717 0.3251 0.3251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77958.92208216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.55672241 PAW double counting = 81495.29143144 -81098.53726733 entropy T*S EENTRO = 0.07960928 eigenvalues EBANDS = -5204.79742005 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.35592564 eV energy without entropy = -844.43553492 energy(sigma->0) = -844.38246207 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 3660 total energy-change (2. order) :-0.2546700E-02 ( 0.5014069E-06) number of electron 560.0000183 magnetization augmentation part 41.6389254 magnetization Broyden mixing: rms(total) = 0.34974E-01 rms(broyden)= 0.34952E-01 rms(prec ) = 0.42835E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2837 7.2092 4.6795 2.4109 2.4109 2.7413 2.4534 1.7252 1.3543 1.3543 1.0093 1.0093 0.4258 1.0886 1.0886 0.8993 0.8993 0.8485 0.8485 0.8327 0.8629 0.8629 0.7495 0.7495 0.6216 0.6216 0.4942 0.4942 0.4533 0.4533 0.4856 0.4474 0.4198 0.3206 0.3206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77959.38634873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.55199793 PAW double counting = 81491.88325414 -81095.12942929 entropy T*S EENTRO = 0.07192048 eigenvalues EBANDS = -5204.32294764 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.35847234 eV energy without entropy = -844.43039282 energy(sigma->0) = -844.38244584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 4470 total energy-change (2. order) :-0.6975720E-02 (-0.2096976E-03) number of electron 560.0000182 magnetization augmentation part 41.6374928 magnetization Broyden mixing: rms(total) = 0.88191E-01 rms(broyden)= 0.87972E-01 rms(prec ) = 0.10255E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2540 7.1911 4.6673 2.3794 2.3794 2.7584 2.4511 1.8293 1.3751 1.3751 1.0210 1.0210 0.4258 1.0904 1.0904 0.9243 0.9243 0.8640 0.8640 0.8478 0.8323 0.8323 0.7499 0.7499 0.6212 0.6212 0.4945 0.4945 0.4533 0.4533 0.4873 0.4473 0.4153 0.1203 0.3198 0.3198 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77962.33850917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.55994583 PAW double counting = 81491.60441793 -81094.85998570 entropy T*S EENTRO = 0.07684977 eigenvalues EBANDS = -5201.38124749 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.36544806 eV energy without entropy = -844.44229784 energy(sigma->0) = -844.39106466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 2985 total energy-change (2. order) : 0.8641748E-03 (-0.7706308E-04) number of electron 560.0000182 magnetization augmentation part 41.6379354 magnetization Broyden mixing: rms(total) = 0.88413E-01 rms(broyden)= 0.88402E-01 rms(prec ) = 0.10225E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2254 7.1715 4.6603 2.7597 2.3757 2.3757 2.4499 1.8586 1.3821 1.3821 1.0181 1.0181 0.4258 1.0899 1.0899 0.9027 0.9027 0.8796 0.8796 0.8505 0.8309 0.8309 0.7504 0.7504 0.6213 0.6213 0.4957 0.4957 0.4533 0.4533 0.4883 0.4474 0.4173 0.1725 0.1725 0.3205 0.3205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77962.52379297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.55963112 PAW double counting = 81487.36766392 -81090.62511861 entropy T*S EENTRO = 0.07142693 eigenvalues EBANDS = -5201.18747505 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.36458389 eV energy without entropy = -844.43601082 energy(sigma->0) = -844.38839287 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 3966 total energy-change (2. order) : 0.2884501E-02 ( 0.2524828E-05) number of electron 560.0000183 magnetization augmentation part 41.6377187 magnetization Broyden mixing: rms(total) = 0.63511E-01 rms(broyden)= 0.63456E-01 rms(prec ) = 0.73197E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2474 6.8074 4.8928 2.2433 2.8154 2.2174 2.2174 2.4441 1.5977 1.5977 1.0858 1.0858 0.4258 1.0757 1.0757 1.0847 1.0847 0.8805 0.8805 0.8962 0.7587 0.7587 0.7686 0.7686 0.6211 0.6211 0.4884 0.4884 0.5461 0.5461 0.4533 0.4533 0.4684 0.4509 0.4563 0.4563 0.3204 0.3204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77961.55743367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.56001676 PAW double counting = 81486.24705765 -81089.50519616 entropy T*S EENTRO = 0.06347682 eigenvalues EBANDS = -5202.14270155 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.36169939 eV energy without entropy = -844.42517620 energy(sigma->0) = -844.38285833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 4326 total energy-change (2. order) :-0.1205207E-02 (-0.1790041E-04) number of electron 560.0000184 magnetization augmentation part 41.6383829 magnetization Broyden mixing: rms(total) = 0.29864E-01 rms(broyden)= 0.29395E-01 rms(prec ) = 0.32475E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2713 6.6926 5.2710 2.4786 2.8762 2.2967 2.2967 2.4233 1.8155 1.8155 1.1350 1.1350 0.4258 1.0458 1.0458 1.0830 1.0830 0.8812 0.8812 0.8431 0.8431 0.7575 0.7575 0.6562 0.6562 0.6201 0.6201 0.4886 0.4886 0.7646 0.4533 0.4533 0.5830 0.5830 0.5283 0.4445 0.4445 0.3205 0.3205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77960.00845780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.55876862 PAW double counting = 81477.67070366 -81080.93165792 entropy T*S EENTRO = 0.05095476 eigenvalues EBANDS = -5203.67629667 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.36290460 eV energy without entropy = -844.41385935 energy(sigma->0) = -844.37988952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 3813 total energy-change (2. order) :-0.4464715E-02 (-0.1505930E-03) number of electron 560.0000184 magnetization augmentation part 41.6371066 magnetization Broyden mixing: rms(total) = 0.45227E-01 rms(broyden)= 0.45214E-01 rms(prec ) = 0.50483E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2572 6.6026 5.3995 2.5504 2.8559 2.3566 2.3566 2.4449 1.7404 1.7404 1.1450 1.1450 0.4258 1.0572 1.0572 1.0900 1.0900 0.9588 0.9588 0.8299 0.8299 0.8194 0.7488 0.7488 0.6427 0.6427 0.6174 0.6174 0.4889 0.4889 0.6338 0.6338 0.4533 0.4533 0.5038 0.4480 0.4142 0.3993 0.3206 0.3206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77961.13285849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.56553359 PAW double counting = 81463.84863444 -81067.11678485 entropy T*S EENTRO = 0.04746062 eigenvalues EBANDS = -5202.55243538 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.36736931 eV energy without entropy = -844.41482993 energy(sigma->0) = -844.38318952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- eigenvalue-minimisations : 3228 total energy-change (2. order) :-0.7030003E-03 (-0.1582500E-03) number of electron 560.0000184 magnetization augmentation part 41.6367288 magnetization Broyden mixing: rms(total) = 0.44447E-01 rms(broyden)= 0.44446E-01 rms(prec ) = 0.49514E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2357 6.5911 5.4677 2.5676 2.8249 2.3916 2.3916 2.4597 1.6327 1.6327 1.1472 1.1472 0.4258 1.1512 1.1512 1.0810 1.0810 0.9269 0.9269 0.4890 0.4890 0.8332 0.8332 0.7961 0.7437 0.7437 0.6210 0.6210 0.6333 0.6333 0.5794 0.5794 0.4533 0.4533 0.5093 0.4467 0.4395 0.4460 0.4460 0.3204 0.3204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77961.15594095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.56371823 PAW double counting = 81457.68249396 -81060.95065943 entropy T*S EENTRO = 0.04590201 eigenvalues EBANDS = -5202.52666688 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.36807231 eV energy without entropy = -844.41397432 energy(sigma->0) = -844.38337298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1784733E-03 (-0.7043372E-04) number of electron 560.0000184 magnetization augmentation part 41.6372080 magnetization Broyden mixing: rms(total) = 0.42933E-01 rms(broyden)= 0.42932E-01 rms(prec ) = 0.48156E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2276 6.5124 5.5508 2.6006 2.8416 2.2799 2.2799 2.4424 1.8340 1.8340 1.1541 1.1541 0.4258 1.1604 1.1604 1.0758 1.0758 0.9231 0.9231 0.7865 0.7861 0.7861 0.7496 0.7496 0.6959 0.6959 0.6193 0.6193 0.4893 0.4893 0.6688 0.6688 0.4714 0.4714 0.4533 0.4533 0.5004 0.4498 0.4295 0.4295 0.3205 0.3205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77961.21233290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.56252714 PAW double counting = 81457.22065885 -81060.48779883 entropy T*S EENTRO = 0.04573585 eigenvalues EBANDS = -5202.47012166 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.36825078 eV energy without entropy = -844.41398663 energy(sigma->0) = -844.38349607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 47) --------------------------------------- eigenvalue-minimisations : 4092 total energy-change (2. order) : 0.3212097E-03 (-0.2396216E-04) number of electron 560.0000184 magnetization augmentation part 41.6375787 magnetization Broyden mixing: rms(total) = 0.27095E-01 rms(broyden)= 0.26996E-01 rms(prec ) = 0.29989E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2558 6.5194 6.0816 2.6566 2.8216 2.5289 2.5289 2.4654 1.5519 1.5519 1.1058 1.1058 0.4258 1.2616 1.2616 1.0449 1.0449 1.1247 1.1247 0.9263 0.9263 0.8679 0.4891 0.4891 0.7866 0.7866 0.7543 0.7543 0.6979 0.6979 0.6205 0.6205 0.5851 0.5851 0.4533 0.4533 0.5175 0.5175 0.4542 0.4542 0.4611 0.3205 0.3205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77960.38049056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.55816455 PAW double counting = 81455.47703042 -81058.74334645 entropy T*S EENTRO = 0.04486701 eigenvalues EBANDS = -5203.29723531 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.36792957 eV energy without entropy = -844.41279658 energy(sigma->0) = -844.38288524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 48) --------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) :-0.1259801E-02 (-0.3757561E-04) number of electron 560.0000184 magnetization augmentation part 41.6375335 magnetization Broyden mixing: rms(total) = 0.42910E-01 rms(broyden)= 0.42857E-01 rms(prec ) = 0.48625E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2724 6.5996 6.3637 2.7398 2.7935 2.4689 2.3062 2.3062 2.1379 2.1379 1.1175 1.1175 1.3425 1.3425 0.4258 1.1131 1.1131 1.0925 1.0925 1.0401 1.0401 0.4891 0.4891 0.7457 0.7457 0.6208 0.6208 0.5628 0.5628 0.8081 0.7366 0.7366 0.6962 0.6075 0.6075 0.4533 0.4533 0.5510 0.5510 0.4499 0.4470 0.4470 0.3205 0.3205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77961.96010328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.56085328 PAW double counting = 81453.91249336 -81057.18085642 entropy T*S EENTRO = 0.04520354 eigenvalues EBANDS = -5201.71986063 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.36918938 eV energy without entropy = -844.41439292 energy(sigma->0) = -844.38425722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 49) --------------------------------------- eigenvalue-minimisations : 3804 total energy-change (2. order) : 0.4608980E-04 (-0.1769905E-04) number of electron 560.0000184 magnetization augmentation part 41.6378198 magnetization Broyden mixing: rms(total) = 0.30361E-01 rms(broyden)= 0.30334E-01 rms(prec ) = 0.34392E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2925 6.9709 6.1774 2.8142 2.8497 2.8497 2.8915 2.4682 1.9701 1.9701 1.1279 1.1279 1.5209 0.4258 1.2866 1.2866 0.9951 0.9951 1.0641 1.0641 1.0194 0.4891 0.4891 0.8884 0.8278 0.8278 0.7445 0.7445 0.6207 0.6207 0.7034 0.7034 0.6528 0.6528 0.5577 0.5577 0.4533 0.4533 0.5106 0.5106 0.4497 0.4476 0.4476 0.3205 0.3205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77961.63411107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.55656520 PAW double counting = 81452.49403071 -81055.76235950 entropy T*S EENTRO = 0.04401151 eigenvalues EBANDS = -5202.04036089 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.36914329 eV energy without entropy = -844.41315479 energy(sigma->0) = -844.38381379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 50) --------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.3150503E-02 (-0.9038120E-04) number of electron 560.0000184 magnetization augmentation part 41.6385203 magnetization Broyden mixing: rms(total) = 0.28066E-01 rms(broyden)= 0.28017E-01 rms(prec ) = 0.31890E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2511 6.9329 5.9277 2.7375 2.8143 2.8143 2.5879 1.8620 1.8620 1.8262 1.1407 1.1407 1.3811 1.3811 0.5351 0.9539 0.9539 0.1822 0.1822 0.1090 0.9999 0.5949 0.5949 0.7984 0.7984 0.6866 0.6866 0.5630 0.5630 0.2929 0.2929 0.8332 0.6642 0.6642 0.7000 0.5607 0.5607 0.4962 0.4962 0.4363 0.4363 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77961.73640768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.54818425 PAW double counting = 81442.83318918 -81046.10135218 entropy T*S EENTRO = 0.04277119 eigenvalues EBANDS = -5201.93175931 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.37229379 eV energy without entropy = -844.41506497 energy(sigma->0) = -844.38655085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 51) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.2743908E-03 (-0.1431077E-03) number of electron 560.0000184 magnetization augmentation part 41.6390551 magnetization Broyden mixing: rms(total) = 0.26904E-01 rms(broyden)= 0.26901E-01 rms(prec ) = 0.31082E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2274 7.0024 5.9282 2.7251 2.8144 2.8144 2.5768 1.8726 1.8726 1.9765 1.1405 1.1405 0.5724 1.3227 1.3227 0.9402 0.9402 0.2556 1.0443 0.1721 0.1721 0.5968 0.5968 0.0418 0.7877 0.7877 0.6830 0.6830 0.5672 0.5672 0.2944 0.2944 0.8023 0.6492 0.6492 0.7057 0.5598 0.5598 0.5096 0.5096 0.4366 0.4366 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77961.67050039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.54839355 PAW double counting = 81441.21619986 -81044.48397503 entropy T*S EENTRO = 0.04279771 eigenvalues EBANDS = -5201.99856465 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.37256818 eV energy without entropy = -844.41536589 energy(sigma->0) = -844.38683408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 52) --------------------------------------- eigenvalue-minimisations : 2139 total energy-change (2. order) : 0.2019635E-04 (-0.1738979E-05) number of electron 560.0000184 magnetization augmentation part 41.6390690 magnetization Broyden mixing: rms(total) = 0.27119E-01 rms(broyden)= 0.27119E-01 rms(prec ) = 0.31327E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2115 6.9924 5.8898 2.6390 2.8197 2.8197 2.6376 1.8617 1.8617 1.9941 1.1322 1.1322 0.5861 1.3843 1.3843 0.3429 0.3429 0.9519 0.9519 1.0044 0.5931 0.5931 0.7931 0.7931 0.1672 0.1672 0.6999 0.6999 0.5234 0.5234 0.1453 0.2951 0.2951 0.6370 0.6370 0.7456 0.6994 0.6519 0.6519 0.5021 0.5021 0.4185 0.4185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77961.73230582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.54816359 PAW double counting = 81440.70810578 -81043.97600302 entropy T*S EENTRO = 0.04279716 eigenvalues EBANDS = -5201.93638643 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.37254798 eV energy without entropy = -844.41534514 energy(sigma->0) = -844.38681370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 53) --------------------------------------- eigenvalue-minimisations : 2076 total energy-change (2. order) :-0.4047204E-03 (-0.6280876E-06) number of electron 560.0000184 magnetization augmentation part 41.6390817 magnetization Broyden mixing: rms(total) = 0.27115E-01 rms(broyden)= 0.27113E-01 rms(prec ) = 0.31317E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2200 7.0804 5.7251 3.0979 2.8222 2.8222 2.6292 2.0675 1.8408 1.8408 1.1765 1.1765 1.4006 1.4006 0.5053 0.7180 0.7180 0.9662 0.9662 0.9982 0.2003 0.2003 0.5923 0.5923 0.7621 0.7621 0.7273 0.7273 0.4347 0.4347 0.1605 0.1605 0.4843 0.4843 0.6206 0.6206 0.7324 0.6862 0.6459 0.6459 0.5050 0.5050 0.3960 0.4276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77961.60555111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.54782689 PAW double counting = 81441.19231696 -81044.46017871 entropy T*S EENTRO = 0.04273251 eigenvalues EBANDS = -5202.06317999 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.37295270 eV energy without entropy = -844.41568521 energy(sigma->0) = -844.38719687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 54) --------------------------------------- eigenvalue-minimisations : 2202 total energy-change (2. order) :-0.1254247E-03 (-0.1548123E-05) number of electron 560.0000184 magnetization augmentation part 41.6390408 magnetization Broyden mixing: rms(total) = 0.27704E-01 rms(broyden)= 0.27704E-01 rms(prec ) = 0.31984E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2102 7.0865 5.7563 3.1910 2.8443 2.8443 2.6317 2.0615 1.8465 1.8465 0.9994 0.9994 1.1332 1.1332 1.3909 1.3909 0.4588 0.9570 0.9570 1.0196 0.7909 0.7909 0.5918 0.5918 0.2003 0.2003 0.7079 0.7079 0.4771 0.4771 0.0851 0.1401 0.1401 0.6190 0.6190 0.5062 0.5062 0.7329 0.6837 0.6490 0.6490 0.5053 0.5053 0.3959 0.4274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77961.75514600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.54881167 PAW double counting = 81442.09462009 -81045.36283334 entropy T*S EENTRO = 0.04264306 eigenvalues EBANDS = -5201.91425436 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.37307813 eV energy without entropy = -844.41572119 energy(sigma->0) = -844.38729248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 55) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) :-0.1209809E-03 (-0.8595742E-06) number of electron 560.0000184 magnetization augmentation part 41.6390229 magnetization Broyden mixing: rms(total) = 0.28376E-01 rms(broyden)= 0.28375E-01 rms(prec ) = 0.32698E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1485 5.6929 3.4615 3.2087 3.2087 2.4292 2.4292 2.2424 1.5174 1.5174 1.4286 1.4286 0.4094 0.4094 1.1630 1.1630 0.8326 0.8326 0.8484 0.8484 0.9460 0.9460 0.5144 0.5144 0.9445 0.7240 0.7240 0.0834 0.0834 0.0212 0.5616 0.5616 0.7467 0.3558 0.3558 0.6427 0.5493 0.5493 0.4718 0.2871 0.2871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77961.87032480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.54908064 PAW double counting = 81442.86115754 -81046.12954816 entropy T*S EENTRO = 0.04259863 eigenvalues EBANDS = -5201.79924373 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.37319911 eV energy without entropy = -844.41579774 energy(sigma->0) = -844.38739865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 56) --------------------------------------- eigenvalue-minimisations : 2229 total energy-change (2. order) : 0.5665660E-03 (-0.3462271E-05) number of electron 560.0000184 magnetization augmentation part 41.6389557 magnetization Broyden mixing: rms(total) = 0.26338E-01 rms(broyden)= 0.26332E-01 rms(prec ) = 0.30541E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1375 5.6560 3.0309 3.3043 3.3043 2.5669 2.2630 2.2630 1.4492 1.4492 1.4225 1.4225 0.6800 0.6800 1.2415 1.2415 0.9224 0.9224 0.4322 0.4322 0.8342 0.8342 0.9327 0.9327 0.9450 0.7430 0.7430 0.0216 0.4863 0.4863 0.0550 0.1576 0.2407 0.2407 0.5110 0.5110 0.6992 0.6363 0.5691 0.5691 0.4695 0.3346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77961.42970879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.55000709 PAW double counting = 81442.96760936 -81046.23533660 entropy T*S EENTRO = 0.04281376 eigenvalues EBANDS = -5202.24109813 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.37263254 eV energy without entropy = -844.41544630 energy(sigma->0) = -844.38690380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 57) --------------------------------------- eigenvalue-minimisations : 2499 total energy-change (2. order) : 0.2001021E-03 (-0.2584512E-05) number of electron 560.0000184 magnetization augmentation part 41.6388840 magnetization Broyden mixing: rms(total) = 0.25827E-01 rms(broyden)= 0.25827E-01 rms(prec ) = 0.29990E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1208 5.6520 2.9172 3.2887 3.2887 2.5578 2.2588 2.2588 1.5034 1.5034 1.4008 1.4008 0.6388 0.6388 0.3153 0.8994 0.8994 1.1395 1.1395 0.9886 0.9886 0.9269 0.9269 0.9449 0.5280 0.5280 0.7411 0.7411 0.0512 0.4973 0.4973 0.5348 0.5348 0.0829 0.1100 0.2570 0.2570 0.6549 0.6549 0.5828 0.5013 0.5013 0.3429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77961.42278773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.55031152 PAW double counting = 81443.41900059 -81046.68668543 entropy T*S EENTRO = 0.04285627 eigenvalues EBANDS = -5202.24820841 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.37243244 eV energy without entropy = -844.41528871 energy(sigma->0) = -844.38671786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 58) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.5891009E-03 (-0.3740464E-06) number of electron 560.0000184 magnetization augmentation part 41.6388927 magnetization Broyden mixing: rms(total) = 0.25561E-01 rms(broyden)= 0.25560E-01 rms(prec ) = 0.29606E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1423 5.7367 2.3947 3.0530 3.0530 1.9516 1.9516 2.3572 1.0839 2.0545 2.0545 1.5695 1.5695 1.3228 1.3228 1.2183 1.2183 1.0717 1.0717 0.4989 0.4989 0.9317 0.9317 0.0517 0.7272 0.7272 0.7516 0.7516 0.4841 0.4841 0.8317 0.0522 0.5342 0.5342 0.1906 0.1906 0.3093 0.3093 0.7682 0.5850 0.5850 0.5919 0.4057 0.3383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77961.53078972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.55019988 PAW double counting = 81444.69562194 -81047.96303518 entropy T*S EENTRO = 0.04300063 eigenvalues EBANDS = -5202.13992166 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.37184334 eV energy without entropy = -844.41484397 energy(sigma->0) = -844.38617689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 59) --------------------------------------- eigenvalue-minimisations : 4173 total energy-change (2. order) : 0.2057538E-02 (-0.3288026E-04) number of electron 560.0000184 magnetization augmentation part 41.6389635 magnetization Broyden mixing: rms(total) = 0.24563E-01 rms(broyden)= 0.24554E-01 rms(prec ) = 0.28211E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1359 5.7852 3.9796 2.6092 2.6092 2.3100 1.9654 1.9654 1.7156 1.7156 1.8056 1.8056 0.8054 0.8054 0.5609 1.1382 1.1382 1.1145 1.1145 1.1012 1.1012 0.8851 0.8851 0.8642 0.8642 0.5215 0.5215 0.0513 0.7886 0.7886 0.6382 0.6382 0.6147 0.6129 0.6129 0.5408 0.5408 0.5130 0.5130 0.0638 0.2901 0.2901 0.1732 0.3527 0.2695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77961.59475300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.54903021 PAW double counting = 81448.28538323 -81051.55122780 entropy T*S EENTRO = 0.04393172 eigenvalues EBANDS = -5202.07523092 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.36978580 eV energy without entropy = -844.41371752 energy(sigma->0) = -844.38442971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 60) --------------------------------------- eigenvalue-minimisations : 3894 total energy-change (2. order) : 0.1172785E-02 (-0.6661455E-04) number of electron 560.0000184 magnetization augmentation part 41.6391864 magnetization Broyden mixing: rms(total) = 0.22017E-01 rms(broyden)= 0.22016E-01 rms(prec ) = 0.25101E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0308 4.0346 2.4031 2.4031 1.6275 1.6275 1.7634 1.7634 1.9581 1.8008 1.8008 1.8019 1.1446 1.1446 0.7956 0.7956 1.0823 1.0823 0.5780 0.5780 0.8667 0.8667 0.5206 0.5206 0.3471 0.3471 0.0202 0.0915 0.2378 0.2378 0.9559 0.8028 0.8028 0.5572 0.5572 0.7482 0.7482 0.6088 0.6088 0.2764 0.3248 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77961.27599050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.54751407 PAW double counting = 81449.37364689 -81052.63843132 entropy T*S EENTRO = 0.04486294 eigenvalues EBANDS = -5202.39329585 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.36861302 eV energy without entropy = -844.41347596 energy(sigma->0) = -844.38356733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 61) --------------------------------------- eigenvalue-minimisations : 3462 total energy-change (2. order) : 0.6061835E-03 (-0.5005420E-04) number of electron 560.0000184 magnetization augmentation part 41.6389588 magnetization Broyden mixing: rms(total) = 0.22250E-01 rms(broyden)= 0.22247E-01 rms(prec ) = 0.25221E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0399 4.2980 1.7402 1.7402 2.4327 2.4327 1.6249 1.6249 1.9198 1.8294 1.6762 1.1818 1.1818 1.4509 1.4509 1.1299 1.1299 0.3696 0.3696 1.0431 1.0431 0.9307 0.9307 0.5472 0.5472 0.0219 0.0427 0.0427 0.4825 0.4825 0.6797 0.6797 0.7706 0.7706 0.5198 0.5198 0.7200 0.6586 0.6586 0.2145 0.4230 0.3248 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77961.47653482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.54987282 PAW double counting = 81451.83757932 -81055.10178399 entropy T*S EENTRO = 0.04554974 eigenvalues EBANDS = -5202.19577065 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.36800683 eV energy without entropy = -844.41355657 energy(sigma->0) = -844.38319008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 62) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.1316187E-04 (-0.2959766E-04) number of electron 560.0000184 magnetization augmentation part 41.6389556 magnetization Broyden mixing: rms(total) = 0.23887E-01 rms(broyden)= 0.23886E-01 rms(prec ) = 0.26750E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0130 4.3008 2.4336 2.4336 1.7329 1.7329 1.4463 1.4463 1.9197 1.8290 1.6559 1.2972 1.2972 1.4525 1.4525 1.1486 1.1486 1.0397 1.0397 0.9039 0.9039 0.3583 0.3583 0.5454 0.5454 0.7636 0.7636 0.6834 0.6834 0.4972 0.4972 0.7006 0.6763 0.6763 0.5224 0.5224 0.0296 0.0453 0.0453 0.4262 0.2142 0.3290 0.0496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77961.48966311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.54992655 PAW double counting = 81451.94709708 -81055.21128779 entropy T*S EENTRO = 0.04556056 eigenvalues EBANDS = -5202.18273406 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.36802000 eV energy without entropy = -844.41358056 energy(sigma->0) = -844.38320685 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 63) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) : 0.2648494E-04 (-0.3307682E-06) number of electron 560.0000184 magnetization augmentation part 41.6389861 magnetization Broyden mixing: rms(total) = 0.23713E-01 rms(broyden)= 0.23713E-01 rms(prec ) = 0.26532E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0231 4.3066 2.4715 2.4715 1.7475 1.7475 2.1378 2.1378 1.4339 1.4339 1.7281 1.3816 1.3816 1.4496 1.4496 1.1069 1.1069 1.0762 1.0762 0.3695 0.3695 0.5946 0.5946 0.0336 0.2282 0.2282 0.8849 0.8327 0.8327 0.5173 0.5173 0.7369 0.7369 0.6667 0.6667 0.7717 0.0566 0.0566 0.5226 0.5226 0.5804 0.3002 0.3002 0.4259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77961.45362888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.54957456 PAW double counting = 81451.90713503 -81055.17118233 entropy T*S EENTRO = 0.04559298 eigenvalues EBANDS = -5202.21856564 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.36799351 eV energy without entropy = -844.41358649 energy(sigma->0) = -844.38319117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 64) --------------------------------------- eigenvalue-minimisations : 1761 total energy-change (2. order) :-0.4550173E-05 (-0.1517255E-06) number of electron 560.0000184 magnetization augmentation part 41.6389861 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45965.25590977 -Hartree energ DENC = -77961.43991206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.54951673 PAW double counting = 81451.81349851 -81055.07751936 entropy T*S EENTRO = 0.04558475 eigenvalues EBANDS = -5202.23224739 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.36799806 eV energy without entropy = -844.41358281 energy(sigma->0) = -844.38319298 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test 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-3.7847 2.00000 222 -3.7618 2.00000 223 -3.7367 2.00000 224 -3.7041 2.00000 225 -3.6780 2.00000 226 -3.6633 2.00000 227 -3.6520 2.00000 228 -3.6208 2.00000 229 -3.6063 2.00000 230 -3.5681 2.00000 231 -3.5464 2.00000 232 -3.5314 2.00000 233 -3.5095 2.00000 234 -3.5051 2.00000 235 -3.4933 2.00000 236 -3.4615 2.00000 237 -3.4481 2.00000 238 -3.4253 2.00000 239 -3.4165 2.00000 240 -3.3735 2.00000 241 -3.3564 2.00000 242 -3.3265 2.00000 243 -3.2817 2.00000 244 -3.2747 2.00000 245 -3.2690 2.00000 246 -3.2576 2.00000 247 -3.2199 2.00000 248 -3.2113 2.00000 249 -3.1583 2.00000 250 -3.1510 2.00000 251 -3.1484 2.00000 252 -3.1147 2.00000 253 -3.0964 2.00000 254 -3.0923 2.00000 255 -3.0710 2.00000 256 -3.0490 2.00000 257 -3.0309 2.00000 258 -3.0214 2.00000 259 -2.9759 2.00000 260 -2.9571 2.00000 261 -2.9401 2.00000 262 -2.9109 2.00000 263 -2.8971 2.00000 264 -2.8538 2.00000 265 -2.8154 2.00000 266 -2.8054 2.00000 267 -2.7777 2.00000 268 -2.7616 2.00001 269 -2.7015 2.00004 270 -2.6940 2.00005 271 -2.6824 2.00007 272 -2.6627 2.00013 273 -2.6143 2.00050 274 -2.5934 2.00084 275 -2.5330 2.00340 276 -2.5298 2.00363 277 -2.4187 2.02581 278 -2.3100 2.06945 279 -2.2131 1.98658 280 -2.1842 1.89671 281 2.4987 -0.00000 282 3.0035 -0.00000 283 3.2843 0.00000 284 3.7649 0.00000 285 4.2867 0.00000 286 4.3146 0.00000 287 4.3854 0.00000 288 4.4856 0.00000 289 4.6933 0.00000 290 4.7606 0.00000 291 4.8980 0.00000 292 5.0157 0.00000 293 5.0397 0.00000 294 5.1700 0.00000 295 5.2168 0.00000 296 5.3172 0.00000 297 5.3345 0.00000 298 5.3738 0.00000 299 5.4917 0.00000 300 5.5220 0.00000 301 5.5427 0.00000 302 5.5891 0.00000 303 5.7357 0.00000 304 5.7722 0.00000 305 5.8819 0.00000 306 5.9262 0.00000 307 5.9965 0.00000 308 6.0584 0.00000 309 6.0959 0.00000 310 6.1435 0.00000 311 6.1620 0.00000 312 6.2166 0.00000 313 6.2557 0.00000 314 6.2868 0.00000 315 6.3492 0.00000 316 6.3697 0.00000 317 6.4168 0.00000 318 6.4301 0.00000 319 6.4887 0.00000 320 6.5005 0.00000 321 6.5715 0.00000 322 6.5775 0.00000 323 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----------------------------------------------------------------------------------- 1.22251 1.26131 9.04344 0.003864 0.115008 0.252067 3.61639 1.20186 7.19583 -0.065517 -0.047376 0.088056 2.94910 0.85919 14.26302 0.044654 -0.009369 -0.068918 0.95336 3.86737 3.50655 -0.005870 -0.032082 0.085317 0.88511 3.71588 10.83686 -0.053434 0.457652 -0.398867 3.39957 3.60760 5.35624 -0.004596 0.008310 0.062088 3.34445 3.38976 12.57692 0.042565 0.136857 0.241186 1.23036 6.14443 8.94875 -0.113794 -0.230364 0.384376 3.67381 6.07690 7.18436 -0.024931 0.000762 0.201878 3.18434 5.79020 14.47244 0.295595 -0.092315 0.207923 1.08088 8.72505 3.43409 0.005123 -0.010160 0.067071 0.83505 8.52989 10.86021 0.289967 -0.140391 0.044487 3.47900 8.48857 5.35309 -0.006705 -0.037093 0.070792 3.34431 8.18054 12.62803 0.032864 -0.113302 0.074796 6.06295 1.68164 9.06016 0.018382 -0.025637 -0.049807 8.44711 0.95776 7.22042 0.089106 -0.006065 0.054180 7.93077 1.18597 14.44864 -0.107816 -0.000450 0.001697 5.78885 3.58967 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-0.031588 0.017876 -0.125276 4.00263 5.91301 15.96207 0.553896 -0.963457 -1.421744 5.46281 3.35849 16.26418 -0.490539 0.701546 -0.041576 5.28088 2.62879 13.66489 -0.017918 -0.116805 0.117984 8.08470 7.59782 16.37409 -0.033931 -0.099036 -0.071186 1.18255 3.56560 15.76872 -0.055852 -0.016118 -0.015152 1.63759 6.29361 14.67319 0.296282 -0.009892 0.304004 6.64249 4.76109 17.91861 -0.702261 0.794671 -0.319317 4.27550 6.17074 18.13498 0.436397 -0.881600 -0.195337 0.97890 1.10553 2.51757 0.002301 -0.017935 -0.006616 1.91994 2.91559 1.70414 0.009961 -0.015590 -0.000161 0.90863 5.97807 2.57133 0.007128 0.002871 -0.001139 2.02044 7.69333 1.66475 0.002689 -0.011552 0.013111 5.74587 0.83143 2.53578 0.004448 -0.013590 -0.021351 6.68857 2.58671 1.68167 0.005038 -0.010989 0.003015 5.74850 5.70069 2.54215 0.013666 0.012933 -0.001314 6.74205 7.43679 1.66582 0.010439 -0.016748 0.009811 5.99261 2.22288 13.12172 -0.036565 -0.028609 -0.010402 0.79497 0.14406 14.50235 -0.067549 -0.032573 -0.014370 7.48374 8.35794 16.28073 0.053684 -0.049191 -0.013951 1.44664 2.62248 15.80499 0.013205 0.012593 -0.019558 1.15169 5.97944 15.45824 0.000796 0.024643 0.047280 7.55808 5.11845 18.00260 -0.802068 0.092352 -0.470675 4.84304 5.93563 18.85562 0.530838 0.226667 0.857148 3.85145 6.39621 17.17819 0.262946 -0.317033 -0.256930 ----------------------------------------------------------------------------------- total drift: 0.026975 0.042290 0.029680 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -844.3679980604 eV energy without entropy= -844.4135828089 energy(sigma->0) = -844.38319298 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.517 2.115 2 0.619 0.978 0.513 2.110 3 0.632 0.988 0.504 2.124 4 0.627 0.983 0.504 2.114 5 0.623 0.996 0.529 2.149 6 0.619 0.975 0.509 2.104 7 0.603 0.918 0.465 1.987 8 0.620 0.983 0.518 2.121 9 0.619 0.979 0.514 2.111 10 0.622 0.948 0.466 2.036 11 0.627 0.984 0.505 2.116 12 0.620 0.982 0.517 2.119 13 0.619 0.975 0.509 2.102 14 0.624 0.989 0.518 2.131 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.124 17 0.620 0.951 0.475 2.046 18 0.629 0.983 0.501 2.113 19 0.623 0.988 0.520 2.130 20 0.618 0.982 0.520 2.119 21 0.636 1.033 0.558 2.227 22 0.619 0.989 0.526 2.134 23 0.621 0.989 0.524 2.134 24 0.616 0.924 0.448 1.989 25 0.629 0.983 0.501 2.113 26 0.615 0.966 0.503 2.084 27 0.618 0.981 0.519 2.117 28 0.601 0.898 0.438 1.936 29 0.623 0.954 0.472 2.049 30 0.622 0.955 0.476 2.052 31 0.588 0.781 0.336 1.704 32 1.239 2.974 0.009 4.222 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.227 35 1.235 2.974 0.006 4.215 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.232 2.995 0.005 4.233 39 1.235 2.997 0.006 4.237 40 1.235 2.989 0.006 4.230 41 1.234 2.977 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.237 3.003 0.006 4.246 44 1.235 2.991 0.006 4.231 45 1.240 2.972 0.010 4.221 46 1.230 3.005 0.005 4.240 47 1.236 2.962 0.006 4.204 48 1.239 2.973 0.009 4.221 49 1.232 2.999 0.005 4.236 50 1.235 2.987 0.006 4.227 51 1.237 2.984 0.006 4.227 52 1.238 2.971 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.992 0.005 4.230 55 1.241 2.987 0.007 4.235 56 1.235 2.990 0.006 4.230 57 1.232 3.002 0.005 4.240 58 1.233 2.991 0.005 4.230 59 1.234 2.994 0.005 4.233 60 1.236 2.989 0.006 4.230 61 1.233 3.001 0.005 4.239 62 1.241 2.947 0.006 4.195 63 1.239 2.972 0.009 4.221 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.236 66 1.243 2.991 0.007 4.241 67 1.238 2.972 0.010 4.220 68 1.236 2.989 0.006 4.231 69 1.233 3.001 0.005 4.239 70 1.242 2.998 0.007 4.246 71 1.230 3.005 0.005 4.239 72 1.233 3.022 0.006 4.261 73 1.232 2.995 0.005 4.233 74 1.238 2.999 0.006 4.243 75 1.232 3.004 0.005 4.241 76 1.241 2.947 0.007 4.195 77 1.231 3.005 0.005 4.241 78 1.244 2.971 0.008 4.223 79 1.239 2.974 0.009 4.222 80 1.234 3.001 0.006 4.241 81 1.235 2.993 0.006 4.234 82 1.229 2.969 0.004 4.202 83 1.238 2.972 0.010 4.220 84 1.233 2.999 0.006 4.238 85 1.232 2.998 0.005 4.235 86 1.234 2.951 0.005 4.189 87 1.229 3.009 0.004 4.242 88 1.238 2.961 0.006 4.204 89 1.233 2.994 0.005 4.232 90 1.229 2.981 0.004 4.215 91 1.231 3.007 0.005 4.243 92 1.243 2.945 0.006 4.194 93 1.231 3.007 0.005 4.242 94 1.244 2.911 0.005 4.160 95 1.230 2.967 0.004 4.201 96 1.246 2.978 0.010 4.234 97 1.244 2.951 0.011 4.206 98 1.246 2.957 0.011 4.214 99 1.245 2.956 0.011 4.212 100 1.243 2.917 0.009 4.169 101 1.225 2.979 0.008 4.212 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.148 0.006 0.000 0.154 111 0.148 0.006 0.000 0.155 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.157 115 0.147 0.005 0.000 0.153 116 0.152 0.007 0.001 0.159 117 0.112 0.006 0.000 0.119 -------------------------------------------------- tot 108.03 238.91 15.90 362.83 total amount of memory used by VASP MPI-rank0 426142. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12076. 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): 1167.946 User time (sec): 861.293 System time (sec): 306.653 Elapsed time (sec): 1169.729 Maximum memory used (kb): 958108. Average memory used (kb): N/A Minor page faults: 446408 Major page faults: 0 Voluntary context switches: 43222