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 08:35:32 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 0.124 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.369 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.304 0.090 0.610- 55 1.62 45 1.63 78 1.63 35 1.64 4 0.096 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.089 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.347 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.343 0.350 0.537- 39 1.63 43 1.64 35 1.66 41 1.67 8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.375 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.319 0.596 0.615- 39 1.62 51 1.63 99 1.63 94 1.64 11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.084 0.876 0.464- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.341 0.841 0.539- 51 1.61 57 1.61 59 1.63 55 1.63 15 0.620 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.865 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.811 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.592 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.596 0.425 0.461- 41 1.62 80 1.62 68 1.63 74 1.63 20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.834 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64 22 0.628 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.871 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.812 0.657 0.653- 92 1.64 97 1.64 82 1.66 62 1.68 25 0.600 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.586 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.67 27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.836 0.855 0.545- 90 1.64 82 1.65 88 1.69 86 1.72 29 0.963 0.388 0.651- 98 1.63 70 1.63 62 1.66 47 1.67 30 0.541 0.224 0.652- 95 1.62 78 1.63 96 1.65 76 1.67 31 0.592 0.505 0.720- 95 1.66 101 1.68 92 1.68 100 1.68 32 0.067 0.018 0.103- 102 1.00 11 1.61 33 0.077 0.031 0.439- 12 1.62 1 1.63 34 0.297 0.243 0.269- 2 1.63 6 1.63 35 0.304 0.189 0.553- 3 1.64 7 1.66 36 0.150 0.271 0.108- 103 0.97 4 1.67 37 0.152 0.279 0.415- 1 1.62 5 1.62 38 0.414 0.492 0.268- 9 1.62 6 1.63 39 0.356 0.441 0.596- 10 1.62 7 1.63 40 0.461 0.311 0.184- 6 1.63 18 1.63 41 0.444 0.377 0.481- 19 1.62 7 1.67 42 0.218 0.438 0.195- 6 1.63 4 1.63 43 0.194 0.407 0.514- 5 1.60 7 1.64 44 0.263 0.073 0.356- 1 1.63 2 1.63 45 0.152 0.073 0.637- 111 0.98 3 1.63 46 0.009 0.147 0.336- 16 1.62 1 1.62 47 0.896 0.231 0.658- 17 1.65 29 1.67 48 0.046 0.523 0.110- 104 1.00 4 1.61 49 0.066 0.530 0.431- 5 1.63 8 1.63 50 0.304 0.745 0.268- 9 1.63 13 1.63 51 0.376 0.689 0.562- 14 1.61 10 1.63 52 0.161 0.765 0.107- 105 0.97 11 1.67 53 0.140 0.781 0.412- 12 1.62 8 1.62 54 0.417 0.995 0.268- 2 1.63 13 1.63 55 0.374 0.945 0.592- 3 1.62 14 1.63 56 0.472 0.812 0.186- 13 1.63 25 1.63 57 0.435 0.873 0.484- 14 1.61 26 1.62 58 0.229 0.937 0.192- 13 1.62 11 1.63 59 0.183 0.865 0.520- 12 1.63 14 1.63 60 0.273 0.580 0.359- 8 1.63 9 1.63 61 0.024 0.645 0.327- 23 1.62 8 1.62 62 0.921 0.539 0.678- 29 1.66 24 1.68 63 0.553 0.990 0.105- 106 1.00 25 1.61 64 0.571 0.083 0.442- 26 1.62 15 1.63 65 0.813 0.197 0.257- 16 1.62 20 1.62 66 0.782 0.201 0.556- 17 1.64 21 1.64 67 0.646 0.239 0.108- 107 0.97 18 1.67 68 0.654 0.327 0.410- 15 1.63 19 1.63 69 0.875 0.447 0.284- 23 1.62 20 1.62 70 0.918 0.429 0.586- 21 1.61 29 1.63 71 0.971 0.332 0.186- 20 1.62 4 1.62 72 0.942 0.329 0.487- 21 1.58 5 1.63 73 0.712 0.408 0.195- 20 1.62 18 1.63 74 0.702 0.437 0.515- 21 1.60 19 1.63 75 0.754 0.100 0.360- 15 1.62 16 1.62 76 0.666 0.107 0.653- 17 1.65 30 1.67 77 0.504 0.188 0.338- 15 1.62 2 1.62 78 0.394 0.150 0.663- 30 1.63 3 1.63 79 0.550 0.491 0.106- 108 1.00 18 1.61 80 0.583 0.581 0.438- 19 1.62 22 1.62 81 0.822 0.698 0.252- 23 1.62 27 1.63 82 0.827 0.717 0.587- 28 1.65 24 1.66 83 0.650 0.738 0.108- 109 0.97 25 1.66 84 0.644 0.833 0.411- 26 1.62 22 1.62 85 0.885 0.947 0.282- 16 1.62 27 1.63 86 0.883 0.979 0.594- 17 1.66 28 1.72 87 0.981 0.837 0.183- 27 1.62 11 1.62 88 0.932 0.831 0.486- 12 1.63 28 1.69 89 0.722 0.912 0.192- 27 1.62 25 1.63 90 0.689 0.907 0.519- 28 1.64 26 1.67 91 0.772 0.624 0.360- 22 1.61 23 1.62 92 0.662 0.586 0.663- 24 1.64 31 1.68 93 0.516 0.684 0.334- 22 1.62 9 1.62 94 0.405 0.612 0.675- 117 0.95 10 1.64 95 0.547 0.351 0.697- 30 1.62 31 1.66 96 0.542 0.275 0.585- 110 0.98 30 1.65 97 0.831 0.781 0.700- 112 0.97 24 1.64 98 0.121 0.367 0.673- 113 0.98 29 1.63 99 0.162 0.649 0.625- 114 0.98 10 1.63 100 0.717 0.465 0.766- 115 0.97 31 1.68 101 0.490 0.588 0.765- 116 0.94 31 1.68 102 0.099 0.114 0.108- 32 1.00 103 0.195 0.300 0.073- 36 0.97 104 0.091 0.615 0.110- 48 1.00 105 0.206 0.791 0.071- 52 0.97 106 0.588 0.086 0.108- 63 1.00 107 0.685 0.266 0.072- 67 0.97 108 0.588 0.586 0.109- 79 1.00 109 0.690 0.764 0.071- 83 0.97 110 0.613 0.229 0.562- 96 0.98 111 0.082 0.016 0.619- 45 0.98 112 0.769 0.859 0.695- 97 0.97 113 0.148 0.270 0.674- 98 0.98 114 0.111 0.616 0.659- 99 0.98 115 0.795 0.527 0.768- 100 0.97 116 0.523 0.586 0.803- 101 0.94 117 0.374 0.656 0.708- 94 0.95 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) 0.123625020 0.130482210 0.386154560 0.369294170 0.124380760 0.307290300 0.304256430 0.089913740 0.609713480 0.096004230 0.397925680 0.149815050 0.089000070 0.382379780 0.462705950 0.347043490 0.371267680 0.228768240 0.342645700 0.350297570 0.537281150 0.124430330 0.631606670 0.382112690 0.375187010 0.624676660 0.306800810 0.319078450 0.596064420 0.614812700 0.109090890 0.896440360 0.146722060 0.083862180 0.876411890 0.463702690 0.355194920 0.872171410 0.228633580 0.341320340 0.841043630 0.538987190 0.620370310 0.173617620 0.386868490 0.865041150 0.099330540 0.308339930 0.810947500 0.123179100 0.617237110 0.592240810 0.369427990 0.148677110 0.595593870 0.425107410 0.461124310 0.842476520 0.347975970 0.229625940 0.833776850 0.353551390 0.536208500 0.627749010 0.679243450 0.385284490 0.871438600 0.605047320 0.305213990 0.811913740 0.657247990 0.652950890 0.599547400 0.869953600 0.147739500 0.585614060 0.925299620 0.463364780 0.852574110 0.850727590 0.226574330 0.836360370 0.854729150 0.545490900 0.963494230 0.388033980 0.650809920 0.540653620 0.224213180 0.651922430 0.592466510 0.505331850 0.719575280 0.067046850 0.017639020 0.103492190 0.076961420 0.031157740 0.438628490 0.296933040 0.243178980 0.268554530 0.303585510 0.189100230 0.553190920 0.149876740 0.271098260 0.107741380 0.151646480 0.278991870 0.415129530 0.413633060 0.491998390 0.268031950 0.355780910 0.441002490 0.595620400 0.460644810 0.311345100 0.184231860 0.443904030 0.377355710 0.480801150 0.218178070 0.437929030 0.194546860 0.194139690 0.407235170 0.513994150 0.262802610 0.072679470 0.356440280 0.151735080 0.072679670 0.637066340 0.009476160 0.147120430 0.336272340 0.896061320 0.231275940 0.658316470 0.046251230 0.522757600 0.109855400 0.066362640 0.529513550 0.431412990 0.303785920 0.744578170 0.268378070 0.376325730 0.689425180 0.562296170 0.161264910 0.765039570 0.106799920 0.139507900 0.780711860 0.412271060 0.417217450 0.994669700 0.268445630 0.373603700 0.945198570 0.591748610 0.472062530 0.811824980 0.185739460 0.435303740 0.872663410 0.483783860 0.228983730 0.937404740 0.192317520 0.182502070 0.865295590 0.519612260 0.272546440 0.579792210 0.358567760 0.024192790 0.644730000 0.327131680 0.920932740 0.539071150 0.678458540 0.553436000 0.990237700 0.104660880 0.571013320 0.082684920 0.441647420 0.812901370 0.197340870 0.256636420 0.782416600 0.200580110 0.556193240 0.645962970 0.239250630 0.108424000 0.654280170 0.327117700 0.410358680 0.874548190 0.447314850 0.283705700 0.918164480 0.429355540 0.586114790 0.970587300 0.331748480 0.186042480 0.941926720 0.328921910 0.487272850 0.711736260 0.407738150 0.194696580 0.702016090 0.436981880 0.514614000 0.754273190 0.099930330 0.359976310 0.665796340 0.106963520 0.652736870 0.503729170 0.188385610 0.338070050 0.393896730 0.149602300 0.662993140 0.549668410 0.491430750 0.105868170 0.583337230 0.581455360 0.438217320 0.821626080 0.698119510 0.251577470 0.826584110 0.717482730 0.586818010 0.650078860 0.738298310 0.107660150 0.643911890 0.833153290 0.411079860 0.885036570 0.947042590 0.281722130 0.883410360 0.978894860 0.594126100 0.980575050 0.837050610 0.183015100 0.932122710 0.831030040 0.486156630 0.722243160 0.911967440 0.191782260 0.689298760 0.907489390 0.519457070 0.771688900 0.624455430 0.359925960 0.661585900 0.586330040 0.663202040 0.515654500 0.683876040 0.334365410 0.405085700 0.611623650 0.674731700 0.546841230 0.351114980 0.696690360 0.541733070 0.274898050 0.584783780 0.831078340 0.781489020 0.699545500 0.120531910 0.366676680 0.672732920 0.161806170 0.648535660 0.625309720 0.717330640 0.464938320 0.766355230 0.489748570 0.588159020 0.765460620 0.098625120 0.114495670 0.107600670 0.195198160 0.300251150 0.072880080 0.091413320 0.614534830 0.109895630 0.205512110 0.790561300 0.071198730 0.587829850 0.086366450 0.108377980 0.684573310 0.266499460 0.071920950 0.588100160 0.586068750 0.108649990 0.690062020 0.764233520 0.071244260 0.612736110 0.229067140 0.561928710 0.081503090 0.015955350 0.618858640 0.768953900 0.858748780 0.695322910 0.147517040 0.269641020 0.673934530 0.111373610 0.615576030 0.658556610 0.795290010 0.526792280 0.767610650 0.522529940 0.586243260 0.803090330 0.374393440 0.656215840 0.708284050 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) 0.12362502 0.13048221 0.38615456 0.36929417 0.12438076 0.30729030 0.30425643 0.08991374 0.60971348 0.09600423 0.39792568 0.14981505 0.08900007 0.38237978 0.46270595 0.34704349 0.37126768 0.22876824 0.34264570 0.35029757 0.53728115 0.12443033 0.63160667 0.38211269 0.37518701 0.62467666 0.30680081 0.31907845 0.59606442 0.61481270 0.10909089 0.89644036 0.14672206 0.08386218 0.87641189 0.46370269 0.35519492 0.87217141 0.22863358 0.34132034 0.84104363 0.53898719 0.62037031 0.17361762 0.38686849 0.86504115 0.09933054 0.30833993 0.81094750 0.12317910 0.61723711 0.59224081 0.36942799 0.14867711 0.59559387 0.42510741 0.46112431 0.84247652 0.34797597 0.22962594 0.83377685 0.35355139 0.53620850 0.62774901 0.67924345 0.38528449 0.87143860 0.60504732 0.30521399 0.81191374 0.65724799 0.65295089 0.59954740 0.86995360 0.14773950 0.58561406 0.92529962 0.46336478 0.85257411 0.85072759 0.22657433 0.83636037 0.85472915 0.54549090 0.96349423 0.38803398 0.65080992 0.54065362 0.22421318 0.65192243 0.59246651 0.50533185 0.71957528 0.06704685 0.01763902 0.10349219 0.07696142 0.03115774 0.43862849 0.29693304 0.24317898 0.26855453 0.30358551 0.18910023 0.55319092 0.14987674 0.27109826 0.10774138 0.15164648 0.27899187 0.41512953 0.41363306 0.49199839 0.26803195 0.35578091 0.44100249 0.59562040 0.46064481 0.31134510 0.18423186 0.44390403 0.37735571 0.48080115 0.21817807 0.43792903 0.19454686 0.19413969 0.40723517 0.51399415 0.26280261 0.07267947 0.35644028 0.15173508 0.07267967 0.63706634 0.00947616 0.14712043 0.33627234 0.89606132 0.23127594 0.65831647 0.04625123 0.52275760 0.10985540 0.06636264 0.52951355 0.43141299 0.30378592 0.74457817 0.26837807 0.37632573 0.68942518 0.56229617 0.16126491 0.76503957 0.10679992 0.13950790 0.78071186 0.41227106 0.41721745 0.99466970 0.26844563 0.37360370 0.94519857 0.59174861 0.47206253 0.81182498 0.18573946 0.43530374 0.87266341 0.48378386 0.22898373 0.93740474 0.19231752 0.18250207 0.86529559 0.51961226 0.27254644 0.57979221 0.35856776 0.02419279 0.64473000 0.32713168 0.92093274 0.53907115 0.67845854 0.55343600 0.99023770 0.10466088 0.57101332 0.08268492 0.44164742 0.81290137 0.19734087 0.25663642 0.78241660 0.20058011 0.55619324 0.64596297 0.23925063 0.10842400 0.65428017 0.32711770 0.41035868 0.87454819 0.44731485 0.28370570 0.91816448 0.42935554 0.58611479 0.97058730 0.33174848 0.18604248 0.94192672 0.32892191 0.48727285 0.71173626 0.40773815 0.19469658 0.70201609 0.43698188 0.51461400 0.75427319 0.09993033 0.35997631 0.66579634 0.10696352 0.65273687 0.50372917 0.18838561 0.33807005 0.39389673 0.14960230 0.66299314 0.54966841 0.49143075 0.10586817 0.58333723 0.58145536 0.43821732 0.82162608 0.69811951 0.25157747 0.82658411 0.71748273 0.58681801 0.65007886 0.73829831 0.10766015 0.64391189 0.83315329 0.41107986 0.88503657 0.94704259 0.28172213 0.88341036 0.97889486 0.59412610 0.98057505 0.83705061 0.18301510 0.93212271 0.83103004 0.48615663 0.72224316 0.91196744 0.19178226 0.68929876 0.90748939 0.51945707 0.77168890 0.62445543 0.35992596 0.66158590 0.58633004 0.66320204 0.51565450 0.68387604 0.33436541 0.40508570 0.61162365 0.67473170 0.54684123 0.35111498 0.69669036 0.54173307 0.27489805 0.58478378 0.83107834 0.78148902 0.69954550 0.12053191 0.36667668 0.67273292 0.16180617 0.64853566 0.62530972 0.71733064 0.46493832 0.76635523 0.48974857 0.58815902 0.76546062 0.09862512 0.11449567 0.10760067 0.19519816 0.30025115 0.07288008 0.09141332 0.61453483 0.10989563 0.20551211 0.79056130 0.07119873 0.58782985 0.08636645 0.10837798 0.68457331 0.26649946 0.07192095 0.58810016 0.58606875 0.10864999 0.69006202 0.76423352 0.07124426 0.61273611 0.22906714 0.56192871 0.08150309 0.01595535 0.61885864 0.76895390 0.85874878 0.69532291 0.14751704 0.26964102 0.67393453 0.11137361 0.61557603 0.65855661 0.79529001 0.52679228 0.76761065 0.52252994 0.58624326 0.80309033 0.37439344 0.65621584 0.70828405 position of ions in cartesian coordinates (Angst): 1.20464175 1.27146041 9.04670546 3.59852057 1.21200593 7.19909882 2.96477202 0.87614825 14.28417230 0.93549594 3.87751516 3.50981905 0.86724516 3.72603094 10.84012693 3.38170282 3.61775108 5.35950912 3.33884935 3.41341162 12.58725085 1.21248895 6.15457751 8.95201383 3.65594229 6.08704927 7.18763120 3.10920252 5.80824245 14.40363520 1.06301654 8.73520173 3.43735747 0.81717992 8.54003791 10.86347824 3.46113296 8.49871731 5.35635435 3.32593462 8.19539826 12.62721941 6.04508682 1.69178565 9.06343119 8.42923778 0.96790857 7.22368921 7.90213194 1.20029657 14.46043350 5.77098397 3.59982455 3.48315976 5.80365726 4.14238264 10.80307277 8.20936080 3.39078920 5.37960304 8.12458843 3.44511788 12.56212115 6.11698723 6.61876553 9.02632174 8.49157658 5.89577470 7.15045569 7.91154729 6.40443473 15.29712451 5.84218172 8.47710626 3.46119373 5.70641080 9.01641559 10.85556179 8.30775495 8.28976187 5.30811090 8.14976308 8.32875435 12.77958625 9.38859610 3.78112727 15.24696655 5.26830188 2.18480497 15.27303007 5.77318326 4.92411525 16.85797940 0.65332596 0.17188026 2.42458191 0.74993670 0.30361099 10.27604790 2.89341056 2.36961380 6.29160959 2.95823436 1.84265315 12.95997985 1.46044692 2.64166820 2.52413057 1.47769183 2.71858606 9.72552179 4.03057290 4.79418975 6.27936675 3.46684304 4.29726938 13.95400413 4.48867043 3.03384628 4.31612506 4.32554292 3.67707479 11.26405549 2.12599693 4.26732061 4.55778158 1.89175926 3.96822981 12.04169047 2.56083273 0.70821201 8.35056882 1.47855517 0.70821396 14.92498635 0.09233874 1.43358855 7.87808077 8.73150824 2.25362677 15.42282760 0.45068679 5.09391734 2.57365716 0.64665880 5.15974948 10.10700548 2.96018722 7.25540795 6.28747554 3.66703834 6.71797957 13.17329474 1.57141689 7.45479038 2.50207435 1.35940962 7.60750619 9.65855447 4.06550034 9.69237985 6.28905832 3.64051401 9.21031733 13.86329708 4.59992835 7.91068239 4.35144463 4.24173894 8.50351152 11.33393346 2.23129074 9.13437176 4.50555332 1.77835857 8.43171712 12.17330975 2.65577973 5.64968083 8.40041074 0.23574229 6.28245543 7.66393632 8.97386332 5.25288179 15.89470957 5.39285748 9.64919302 2.45196161 5.56413651 0.80570832 10.34677443 7.92117108 1.92295259 6.01239592 7.62411772 1.95451678 13.03031724 6.29446989 2.33133470 2.54012278 6.37551535 3.18753955 9.61375184 8.52187742 4.35877904 6.64656635 8.94688851 4.18377778 13.73130974 9.45771324 3.23266335 4.35854369 9.17843538 3.20512035 11.41567240 6.93538587 3.97313101 4.56128917 6.84066943 4.25809127 12.05621212 7.34987933 0.97375311 8.43340980 6.48773259 1.04228677 15.29211051 4.90849823 1.83568967 7.92019695 3.83825578 1.45777268 15.53239113 5.35614488 4.78865849 2.48024561 5.68422464 5.66588709 10.26641514 8.00618744 6.80269990 5.89387646 8.05450007 6.99138132 13.74778456 6.33457644 7.19421499 2.52222754 6.27448351 8.11851227 9.63064741 8.62407955 9.22828605 6.60009591 8.60823324 9.53866476 13.91899615 9.55503707 8.15648900 4.28761920 9.08290197 8.09782264 11.38952196 7.03776847 8.88650256 4.49301342 6.71674769 8.84286701 12.16967401 7.51958358 6.08489354 8.43223021 6.44670472 5.71338754 15.53728517 5.02470246 6.66390697 7.83340583 3.94728469 5.95985657 15.80739835 5.32859593 3.42137672 16.32183881 5.27882039 2.67869457 13.70012727 8.09829329 7.61507909 16.38872812 1.17450150 3.57301491 15.76057158 1.57669110 6.31953900 14.64955602 6.98989930 4.53050777 17.95392509 4.77226679 5.73120970 17.93296646 0.96103473 1.11568245 2.52083406 1.90207333 2.92574329 1.70741119 0.89076064 5.98822403 2.57459965 2.00257576 7.70348229 1.66802106 5.72800216 0.84158233 2.53904463 6.67070140 2.59685602 1.68494100 5.73063615 5.71084144 2.54541720 6.72418514 7.44693597 1.66908773 5.97069673 2.23210351 13.16468600 0.79419219 0.15547404 14.49842218 7.49293287 8.36792291 16.28980263 1.43745324 2.62746838 15.78872251 1.08526010 5.99836982 15.42845352 7.74956035 5.13323255 17.98333667 5.09169894 5.71254192 18.81454326 3.64820949 6.39437713 16.59345207 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 426138. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12072. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1345 Maximum index for augmentation-charges 1355 (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) : 0.4238380E+04 (-0.2386458E+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 = 46022.75298463 -Hartree energ DENC = -76127.12765429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.14582476 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.02093706 eigenvalues EBANDS = -1930.43004534 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4238.38008909 eV energy without entropy = 4238.40102615 energy(sigma->0) = 4238.38706811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3345 total energy-change (2. order) :-0.4663833E+04 (-0.4566242E+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 = 46022.75298463 -Hartree energ DENC = -76127.12765429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.14582476 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01364481 eigenvalues EBANDS = -6594.29774425 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.45302794 eV energy without entropy = -425.46667275 energy(sigma->0) = -425.45757621 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5171626E+03 (-0.5149075E+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 = 46022.75298463 -Hartree energ DENC = -76127.12765429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.14582476 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.06570380 eigenvalues EBANDS = -7111.51237737 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.61560207 eV energy without entropy = -942.68130587 energy(sigma->0) = -942.63750334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1240173E+02 (-0.1235444E+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 = 46022.75298463 -Hartree energ DENC = -76127.12765429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.14582476 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.07038337 eigenvalues EBANDS = -7123.91878902 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.01733415 eV energy without entropy = -955.08771752 energy(sigma->0) = -955.04079528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4084808E+00 (-0.4079384E+00) number of electron 560.0000455 magnetization augmentation part 51.9162876 magnetization Broyden mixing: rms(total) = 0.81207E+01 rms(broyden)= 0.81151E+01 rms(prec ) = 0.84331E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -76127.12765429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.14582476 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.06866024 eigenvalues EBANDS = -7124.32554669 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.42581495 eV energy without entropy = -955.49447519 energy(sigma->0) = -955.44870170 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1082096E+03 (-0.4710588E+02) number of electron 560.0000393 magnetization augmentation part 42.2770719 magnetization Broyden mixing: rms(total) = 0.37596E+01 rms(broyden)= 0.37573E+01 rms(prec ) = 0.37931E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1334 1.1334 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -77448.98582872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.03142868 PAW double counting = 45865.10416805 -45468.49478564 entropy T*S EENTRO = 0.11431683 eigenvalues EBANDS = -5754.45565440 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21619958 eV energy without entropy = -847.33051641 energy(sigma->0) = -847.25430519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4873955E+00 (-0.1502390E+01) number of electron 560.0000390 magnetization augmentation part 41.5850280 magnetization Broyden mixing: rms(total) = 0.14663E+01 rms(broyden)= 0.14660E+01 rms(prec ) = 0.14946E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2804 1.2804 1.2804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -77666.90093331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.19604872 PAW double counting = 65440.32008766 -65043.41426890 entropy T*S EENTRO = 0.01328387 eigenvalues EBANDS = -5547.41317771 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.72880403 eV energy without entropy = -846.74208791 energy(sigma->0) = -846.73323199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.3497607E+00 (-0.1051248E+00) number of electron 560.0000392 magnetization augmentation part 41.7939368 magnetization Broyden mixing: rms(total) = 0.59084E+00 rms(broyden)= 0.59082E+00 rms(prec ) = 0.60899E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5671 1.0942 1.0942 2.5128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -77771.57491468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.21057837 PAW double counting = 75596.47904385 -75199.59756579 entropy T*S EENTRO = 0.01254017 eigenvalues EBANDS = -5446.37888089 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.37904334 eV energy without entropy = -846.39158351 energy(sigma->0) = -846.38322339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.7585703E-01 (-0.4687613E-01) number of electron 560.0000392 magnetization augmentation part 41.7261057 magnetization Broyden mixing: rms(total) = 0.91499E-01 rms(broyden)= 0.91433E-01 rms(prec ) = 0.10471E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4571 2.5174 1.2690 1.0075 1.0347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -77905.88125122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.11877700 PAW double counting = 83346.06731199 -82949.75475919 entropy T*S EENTRO = 0.02338755 eigenvalues EBANDS = -5317.34680806 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.30318631 eV energy without entropy = -846.32657385 energy(sigma->0) = -846.31098216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.9638404E-02 (-0.5714525E-02) number of electron 560.0000392 magnetization augmentation part 41.6902313 magnetization Broyden mixing: rms(total) = 0.74845E-01 rms(broyden)= 0.74724E-01 rms(prec ) = 0.89609E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3027 2.5319 1.4277 1.0086 1.0086 0.5367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -77930.50876444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.56608144 PAW double counting = 82891.48236550 -82495.14829976 entropy T*S EENTRO = 0.03963117 eigenvalues EBANDS = -5293.19471743 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.29354790 eV energy without entropy = -846.33317907 energy(sigma->0) = -846.30675829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3588 total energy-change (2. order) : 0.9202878E-02 (-0.1576632E-02) number of electron 560.0000390 magnetization augmentation part 41.6957095 magnetization Broyden mixing: rms(total) = 0.86079E-01 rms(broyden)= 0.85637E-01 rms(prec ) = 0.99858E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1751 2.5356 1.5742 1.0079 1.0079 0.6642 0.2606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -77942.67403239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.67062686 PAW double counting = 82739.39266377 -82343.01092608 entropy T*S EENTRO = 0.06451388 eigenvalues EBANDS = -5281.19734667 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.28434502 eV energy without entropy = -846.34885890 energy(sigma->0) = -846.30584965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3597 total energy-change (2. order) : 0.1457262E-01 (-0.7788705E-03) number of electron 560.0000390 magnetization augmentation part 41.6956204 magnetization Broyden mixing: rms(total) = 0.69238E-01 rms(broyden)= 0.68985E-01 rms(prec ) = 0.89735E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0414 2.5313 1.5736 1.0163 1.0163 0.4801 0.4801 0.1920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -77949.56242465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74490192 PAW double counting = 82601.96710085 -82205.55204536 entropy T*S EENTRO = 0.08552978 eigenvalues EBANDS = -5274.42299057 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26977240 eV energy without entropy = -846.35530219 energy(sigma->0) = -846.29828233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) : 0.2149937E-02 (-0.3409081E-03) number of electron 560.0000390 magnetization augmentation part 41.6953208 magnetization Broyden mixing: rms(total) = 0.67949E-01 rms(broyden)= 0.67937E-01 rms(prec ) = 0.89150E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9230 2.5328 1.5753 1.0171 1.0171 0.4266 0.4266 0.1944 0.1944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -77949.66181106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74632115 PAW double counting = 82600.93061739 -82204.51575148 entropy T*S EENTRO = 0.08863249 eigenvalues EBANDS = -5274.32578657 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26762247 eV energy without entropy = -846.35625495 energy(sigma->0) = -846.29716663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) : 0.2152831E-02 (-0.9911414E-05) number of electron 560.0000390 magnetization augmentation part 41.6953351 magnetization Broyden mixing: rms(total) = 0.69244E-01 rms(broyden)= 0.69242E-01 rms(prec ) = 0.90619E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0106 2.5340 0.8218 1.6267 1.0183 1.0183 0.6807 0.6807 0.4787 0.2363 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -77949.68941092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74754634 PAW double counting = 82603.73739401 -82207.32150250 entropy T*S EENTRO = 0.09159841 eigenvalues EBANDS = -5274.30125059 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26546964 eV energy without entropy = -846.35706805 energy(sigma->0) = -846.29600244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 4074 total energy-change (2. order) :-0.9092945E-02 (-0.8696178E-04) number of electron 560.0000390 magnetization augmentation part 41.6943217 magnetization Broyden mixing: rms(total) = 0.45952E-01 rms(broyden)= 0.45782E-01 rms(prec ) = 0.61263E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1080 2.5761 1.1748 1.9649 1.1116 1.1116 1.0039 0.7311 0.5851 0.5851 0.2361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -77952.42853543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77522554 PAW double counting = 82553.08152872 -82156.66360234 entropy T*S EENTRO = 0.06100409 eigenvalues EBANDS = -5271.57033877 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.27456258 eV energy without entropy = -846.33556668 energy(sigma->0) = -846.29489728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3579 total energy-change (2. order) :-0.1754617E-02 (-0.9372175E-03) number of electron 560.0000391 magnetization augmentation part 41.6982268 magnetization Broyden mixing: rms(total) = 0.43927E-01 rms(broyden)= 0.43795E-01 rms(prec ) = 0.53548E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1346 2.6300 2.3793 1.2859 1.0631 1.0631 0.9673 0.9673 0.6170 0.6170 0.6548 0.2357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -77973.87757568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90364881 PAW double counting = 82308.89387461 -81912.39874478 entropy T*S EENTRO = 0.04651070 eigenvalues EBANDS = -5250.31418647 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.27631720 eV energy without entropy = -846.32282790 energy(sigma->0) = -846.29182076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3597 total energy-change (2. order) :-0.7347898E-02 (-0.1104822E-02) number of electron 560.0000391 magnetization augmentation part 41.6985490 magnetization Broyden mixing: rms(total) = 0.60093E-01 rms(broyden)= 0.60032E-01 rms(prec ) = 0.65986E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0621 2.6156 2.3736 1.3178 1.0546 1.0546 0.9475 0.9475 0.6472 0.6472 0.5828 0.2358 0.3209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -77986.20095613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98256980 PAW double counting = 82201.46835135 -81804.94641861 entropy T*S EENTRO = 0.03407845 eigenvalues EBANDS = -5238.09144557 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.28366510 eV energy without entropy = -846.31774355 energy(sigma->0) = -846.29502458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) :-0.3183767E-02 (-0.9565926E-03) number of electron 560.0000392 magnetization augmentation part 41.6985703 magnetization Broyden mixing: rms(total) = 0.67848E-01 rms(broyden)= 0.67835E-01 rms(prec ) = 0.73698E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0224 2.6397 2.3317 1.2973 1.0799 1.0799 0.8379 0.8379 0.7248 0.7248 0.6132 0.6132 0.2357 0.2746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -77987.59964720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99159076 PAW double counting = 82197.38352153 -81800.86435456 entropy T*S EENTRO = 0.02971450 eigenvalues EBANDS = -5236.69782950 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.28684886 eV energy without entropy = -846.31656337 energy(sigma->0) = -846.29675370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) : 0.2216310E-03 (-0.2736613E-03) number of electron 560.0000392 magnetization augmentation part 41.6994184 magnetization Broyden mixing: rms(total) = 0.63757E-01 rms(broyden)= 0.63756E-01 rms(prec ) = 0.69729E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0392 2.6144 2.3724 1.1179 0.9335 1.0017 1.0017 1.0578 1.0578 0.7333 0.7333 0.5870 0.5870 0.5155 0.2357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -77988.05567234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99225774 PAW double counting = 82206.84443102 -81810.32225834 entropy T*S EENTRO = 0.03185174 eigenvalues EBANDS = -5236.24739267 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.28662723 eV energy without entropy = -846.31847898 energy(sigma->0) = -846.29724448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 4191 total energy-change (2. order) : 0.2437402E-02 (-0.1867227E-03) number of electron 560.0000391 magnetization augmentation part 41.6991457 magnetization Broyden mixing: rms(total) = 0.59753E-01 rms(broyden)= 0.59714E-01 rms(prec ) = 0.66729E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0821 2.6082 2.2971 1.2861 1.2861 1.3286 1.3286 1.0578 1.0578 0.8418 0.7164 0.5985 0.5985 0.2357 0.4950 0.4950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -77988.53176062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99542047 PAW double counting = 82210.34867189 -81813.82151673 entropy T*S EENTRO = 0.04055987 eigenvalues EBANDS = -5235.78572032 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.28418983 eV energy without entropy = -846.32474970 energy(sigma->0) = -846.29770979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3948 total energy-change (2. order) :-0.5811869E-02 (-0.5808066E-02) number of electron 560.0000394 magnetization augmentation part 41.7009701 magnetization Broyden mixing: rms(total) = 0.12063E+00 rms(broyden)= 0.12030E+00 rms(prec ) = 0.13463E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0110 2.6078 2.3098 1.2319 1.2319 1.3284 1.3284 1.0605 1.0605 0.8498 0.7119 0.5990 0.5990 0.2357 0.4705 0.4705 0.0801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -77990.50536841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00604859 PAW double counting = 82251.07966846 -81854.54373503 entropy T*S EENTRO = 0.04289263 eigenvalues EBANDS = -5233.83966355 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.29000170 eV energy without entropy = -846.33289432 energy(sigma->0) = -846.30429924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) : 0.6234405E-02 (-0.3966970E-03) number of electron 560.0000392 magnetization augmentation part 41.6997432 magnetization Broyden mixing: rms(total) = 0.77376E-01 rms(broyden)= 0.77228E-01 rms(prec ) = 0.83754E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0489 2.6528 2.3515 1.4951 1.4951 1.4686 1.4686 1.0684 1.0684 0.8923 0.6657 0.6480 0.6480 0.5430 0.5430 0.2357 0.2938 0.2938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -77991.53107707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00986723 PAW double counting = 82244.35550969 -81847.82026147 entropy T*S EENTRO = 0.04059016 eigenvalues EBANDS = -5232.80855145 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.28376729 eV energy without entropy = -846.32435745 energy(sigma->0) = -846.29729735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3462 total energy-change (2. order) :-0.1005238E-01 (-0.5597539E-03) number of electron 560.0000395 magnetization augmentation part 41.7009763 magnetization Broyden mixing: rms(total) = 0.14501E+00 rms(broyden)= 0.14479E+00 rms(prec ) = 0.16332E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0161 2.6343 2.3389 1.3653 1.3653 1.5419 1.5419 1.0663 1.0663 0.8821 0.6641 0.6406 0.6406 0.5409 0.5409 0.2357 0.4616 0.4616 0.3007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -77990.13748073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01493997 PAW double counting = 82248.02291516 -81851.48355739 entropy T*S EENTRO = 0.04625354 eigenvalues EBANDS = -5234.22704584 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.29381968 eV energy without entropy = -846.34007322 energy(sigma->0) = -846.30923753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 4776 total energy-change (2. order) :-0.1490147E-01 (-0.7301667E-03) number of electron 560.0000395 magnetization augmentation part 41.6989308 magnetization Broyden mixing: rms(total) = 0.16129E+00 rms(broyden)= 0.16127E+00 rms(prec ) = 0.18054E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0121 2.6509 2.3799 1.4995 1.4995 1.4371 1.4371 1.0672 1.0672 0.8670 0.4826 0.4826 0.6610 0.6517 0.6517 0.5772 0.5772 0.5023 0.5023 0.2357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -77994.61321190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02705965 PAW double counting = 82251.41840188 -81854.88189877 entropy T*S EENTRO = 0.04216920 eigenvalues EBANDS = -5229.77139682 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.30872114 eV energy without entropy = -846.35089034 energy(sigma->0) = -846.32277754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 3012 total energy-change (2. order) : 0.4204897E-02 (-0.3871283E-03) number of electron 560.0000395 magnetization augmentation part 41.7009051 magnetization Broyden mixing: rms(total) = 0.16354E+00 rms(broyden)= 0.16354E+00 rms(prec ) = 0.18291E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9906 2.6212 2.3890 1.3620 1.3620 1.5124 1.5124 0.6359 0.6359 1.0656 1.0656 0.6279 0.6279 0.6978 0.6978 0.6663 0.6663 0.4834 0.4834 0.2357 0.4630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -77994.11845450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02787061 PAW double counting = 82252.09770281 -81855.56181105 entropy T*S EENTRO = 0.04261692 eigenvalues EBANDS = -5230.26259665 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.30451625 eV energy without entropy = -846.34713317 energy(sigma->0) = -846.31872189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 4470 total energy-change (2. order) :-0.1992719E-01 (-0.7447417E-03) number of electron 560.0000395 magnetization augmentation part 41.7042439 magnetization Broyden mixing: rms(total) = 0.17703E+00 rms(broyden)= 0.17703E+00 rms(prec ) = 0.19681E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0406 1.6888 1.6888 2.6247 2.5472 0.6830 0.6830 1.4102 1.4102 0.8828 0.8828 1.0869 1.0869 0.8235 0.8235 0.6223 0.6223 0.6275 0.5094 0.5094 0.2357 0.4026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -77996.26260739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00617406 PAW double counting = 82247.36708425 -81850.81385435 entropy T*S EENTRO = 0.04111935 eigenvalues EBANDS = -5228.13251497 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.32444343 eV energy without entropy = -846.36556278 energy(sigma->0) = -846.33814988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 4686 total energy-change (2. order) : 0.2766370E-01 (-0.1004686E-02) number of electron 560.0000395 magnetization augmentation part 41.7026949 magnetization Broyden mixing: rms(total) = 0.14818E+00 rms(broyden)= 0.14817E+00 rms(prec ) = 0.16562E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0766 2.3806 2.7801 2.5053 1.5557 1.4565 1.4565 0.7269 0.7269 1.0328 1.0328 1.0814 1.0814 0.8071 0.8071 0.6215 0.6215 0.7251 0.6833 0.5076 0.5076 0.2357 0.3518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -77997.58099062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02574921 PAW double counting = 82248.39090715 -81851.85422805 entropy T*S EENTRO = 0.04176735 eigenvalues EBANDS = -5226.79014039 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.29677973 eV energy without entropy = -846.33854708 energy(sigma->0) = -846.31070218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 4020 total energy-change (2. order) : 0.2585648E-01 (-0.8360082E-02) number of electron 560.0000390 magnetization augmentation part 41.6935092 magnetization Broyden mixing: rms(total) = 0.64578E-01 rms(broyden)= 0.63283E-01 rms(prec ) = 0.74257E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0503 2.3108 2.8044 2.4275 1.5670 1.5626 1.5626 0.7257 0.7257 1.0043 1.0043 1.0790 1.0790 0.8202 0.8202 0.7975 0.6260 0.6260 0.6513 0.5085 0.5085 0.2357 0.3556 0.3556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -78003.12245461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.07613717 PAW double counting = 82284.06339701 -81887.55337844 entropy T*S EENTRO = 0.05878066 eigenvalues EBANDS = -5221.26356064 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.27092325 eV energy without entropy = -846.32970391 energy(sigma->0) = -846.29051680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 2994 total energy-change (2. order) :-0.3054417E-02 (-0.1733813E-02) number of electron 560.0000391 magnetization augmentation part 41.6962316 magnetization Broyden mixing: rms(total) = 0.34952E-01 rms(broyden)= 0.34631E-01 rms(prec ) = 0.40531E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0204 2.3492 2.7124 2.4874 1.5628 1.5658 1.5658 0.7253 0.7253 1.0039 1.0039 1.0831 1.0831 0.7405 0.7405 0.6346 0.6346 0.6806 0.6806 0.5058 0.5058 0.2357 0.4620 0.4620 0.3396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -78004.14051086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.07464832 PAW double counting = 82301.16728948 -81904.64484313 entropy T*S EENTRO = 0.05306423 eigenvalues EBANDS = -5220.25378132 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.27397767 eV energy without entropy = -846.32704190 energy(sigma->0) = -846.29166574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.8886437E-03 (-0.2591905E-03) number of electron 560.0000391 magnetization augmentation part 41.6968201 magnetization Broyden mixing: rms(total) = 0.44006E-01 rms(broyden)= 0.43908E-01 rms(prec ) = 0.51276E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0602 2.5259 2.8255 2.5357 1.5420 1.7465 0.7255 0.7255 1.0417 1.0417 0.9375 0.9375 1.1340 1.1340 1.0500 1.0500 0.8391 0.8391 0.6199 0.6199 0.6556 0.5092 0.5092 0.2357 0.3617 0.3617 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -78004.15237758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06887956 PAW double counting = 82301.22352413 -81904.69898937 entropy T*S EENTRO = 0.05419561 eigenvalues EBANDS = -5220.24025427 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.27486631 eV energy without entropy = -846.32906191 energy(sigma->0) = -846.29293151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 3786 total energy-change (2. order) :-0.8867352E-03 (-0.3907733E-03) number of electron 560.0000390 magnetization augmentation part 41.6952115 magnetization Broyden mixing: rms(total) = 0.38286E-01 rms(broyden)= 0.38270E-01 rms(prec ) = 0.46474E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0975 3.3326 2.6621 2.6343 1.5393 1.9504 1.1540 1.1540 0.7248 0.7248 1.1224 1.1224 1.0870 1.0870 1.0874 0.7998 0.7998 0.8405 0.8405 0.6197 0.6197 0.6374 0.5089 0.5089 0.2357 0.3705 0.3705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -78010.12300559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09908390 PAW double counting = 82302.46964218 -81905.95040446 entropy T*S EENTRO = 0.05936395 eigenvalues EBANDS = -5214.30058863 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.27575304 eV energy without entropy = -846.33511699 energy(sigma->0) = -846.29554103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 4281 total energy-change (2. order) : 0.1173591E-01 ( 0.3962118E-03) number of electron 560.0000389 magnetization augmentation part 41.6952087 magnetization Broyden mixing: rms(total) = 0.76646E-01 rms(broyden)= 0.76482E-01 rms(prec ) = 0.92570E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0591 3.3308 2.6746 2.6385 1.5388 1.9535 1.1574 1.1574 0.7247 0.7247 1.1250 1.1250 1.0868 1.0868 1.0898 0.7961 0.7961 0.8309 0.8309 0.6195 0.6195 0.6355 0.5089 0.5089 0.2357 0.3711 0.3711 0.0576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -78015.79204988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.12342640 PAW double counting = 82306.03377503 -81909.51389733 entropy T*S EENTRO = 0.10268243 eigenvalues EBANDS = -5208.68810940 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26401714 eV energy without entropy = -846.36669956 energy(sigma->0) = -846.29824461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.3229875E-02 (-0.9815376E-03) number of electron 560.0000389 magnetization augmentation part 41.6923410 magnetization Broyden mixing: rms(total) = 0.72637E-01 rms(broyden)= 0.72628E-01 rms(prec ) = 0.88042E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0249 3.3273 2.6716 2.6416 1.5389 1.9613 1.1568 1.1568 0.7248 0.7248 1.1284 1.1284 1.0874 1.0874 1.0914 0.7907 0.7907 0.8317 0.8317 0.6195 0.6195 0.6349 0.5089 0.5089 0.2357 0.3713 0.3713 0.0495 0.1059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -78016.01267659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.12689939 PAW double counting = 82306.59929085 -81910.08053667 entropy T*S EENTRO = 0.10697977 eigenvalues EBANDS = -5208.47089962 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26078726 eV energy without entropy = -846.36776703 energy(sigma->0) = -846.29644718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.3919728E-03 (-0.3623528E-04) number of electron 560.0000389 magnetization augmentation part 41.6924495 magnetization Broyden mixing: rms(total) = 0.73554E-01 rms(broyden)= 0.73554E-01 rms(prec ) = 0.89179E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9999 2.6709 3.3257 2.6477 1.5388 1.9591 1.1576 1.1576 0.7248 0.7248 1.1357 1.1357 1.0805 1.0805 1.0889 0.7899 0.7899 0.8354 0.8354 0.6195 0.6195 0.6371 0.5089 0.5089 0.2357 0.3703 0.3703 0.1433 0.1526 0.1526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -78016.06503187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.12712719 PAW double counting = 82306.31195706 -81909.79300882 entropy T*S EENTRO = 0.10567527 eigenvalues EBANDS = -5208.41805369 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26117923 eV energy without entropy = -846.36685450 energy(sigma->0) = -846.29640432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 2238 total energy-change (2. order) :-0.1621105E-03 (-0.1830834E-05) number of electron 560.0000389 magnetization augmentation part 41.6924808 magnetization Broyden mixing: rms(total) = 0.73919E-01 rms(broyden)= 0.73919E-01 rms(prec ) = 0.89632E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0069 3.4207 2.6931 2.6191 1.5371 1.9602 1.1829 1.1829 0.7249 0.7249 1.1369 1.1369 1.0742 1.0513 1.0513 0.8241 0.8241 0.8015 0.8015 0.6194 0.6194 0.6134 0.5093 0.5093 0.3689 0.4312 0.4312 0.2357 0.4370 0.3568 0.3274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -78016.09900424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.12721452 PAW double counting = 82305.77683817 -81909.25794870 entropy T*S EENTRO = 0.10525249 eigenvalues EBANDS = -5208.38384920 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26134134 eV energy without entropy = -846.36659383 energy(sigma->0) = -846.29642551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 4290 total energy-change (2. order) :-0.1580814E-02 (-0.2305340E-04) number of electron 560.0000389 magnetization augmentation part 41.6922668 magnetization Broyden mixing: rms(total) = 0.73297E-01 rms(broyden)= 0.73295E-01 rms(prec ) = 0.89247E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9997 3.5074 2.6566 2.6173 1.5414 1.9784 1.1454 1.1454 1.1469 1.1469 0.7244 0.7244 1.0624 1.0624 1.0450 0.5174 0.5174 0.8521 0.8521 0.8684 0.6191 0.6191 0.7204 0.5094 0.5094 0.5488 0.5488 0.2357 0.4336 0.4336 0.3505 0.3505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -78016.80653441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.13036856 PAW double counting = 82303.22816419 -81906.71110007 entropy T*S EENTRO = 0.10408000 eigenvalues EBANDS = -5207.67805603 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26292216 eV energy without entropy = -846.36700215 energy(sigma->0) = -846.29761549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 4461 total energy-change (2. order) : 0.3444184E-02 ( 0.1925092E-04) number of electron 560.0000389 magnetization augmentation part 41.6926668 magnetization Broyden mixing: rms(total) = 0.66280E-01 rms(broyden)= 0.66275E-01 rms(prec ) = 0.80764E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9988 3.5289 2.5879 2.6200 1.5538 1.9839 1.1193 1.1193 0.9380 0.7271 0.7271 1.1619 1.1619 0.5749 1.0822 1.0822 1.0309 0.8597 0.8597 0.8409 0.7571 0.6193 0.6193 0.5168 0.5168 0.6117 0.5093 0.5093 0.2357 0.3659 0.3659 0.3872 0.3872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -78016.44727431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.12788128 PAW double counting = 82307.01883472 -81910.49868851 entropy T*S EENTRO = 0.10771604 eigenvalues EBANDS = -5208.03810281 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25947798 eV energy without entropy = -846.36719402 energy(sigma->0) = -846.29538332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) :-0.6595274E-03 (-0.6338890E-04) number of electron 560.0000389 magnetization augmentation part 41.6925599 magnetization Broyden mixing: rms(total) = 0.63591E-01 rms(broyden)= 0.63590E-01 rms(prec ) = 0.77780E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9978 3.5748 2.5049 2.6211 1.6266 2.0231 1.3925 1.1084 1.1084 1.1822 1.1822 0.7257 0.7257 1.0890 1.0890 0.5263 1.0092 0.9641 0.8194 0.8194 0.5833 0.5833 0.6190 0.6190 0.6998 0.6066 0.5091 0.5091 0.2357 0.3726 0.3726 0.4254 0.3500 0.3500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -78016.34340680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.12718796 PAW double counting = 82308.05840886 -81911.53840738 entropy T*S EENTRO = 0.10670525 eigenvalues EBANDS = -5208.14078102 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26013750 eV energy without entropy = -846.36684275 energy(sigma->0) = -846.29570592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 3633 total energy-change (2. order) :-0.2843234E-03 (-0.1361019E-04) number of electron 560.0000389 magnetization augmentation part 41.6925660 magnetization Broyden mixing: rms(total) = 0.63362E-01 rms(broyden)= 0.63362E-01 rms(prec ) = 0.77567E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9867 3.5734 2.6146 2.6228 1.5442 2.0192 1.1060 1.1060 0.9397 0.9397 0.7249 0.7249 1.1618 1.1618 1.1004 1.1004 1.0422 0.4929 0.9503 0.8159 0.8159 0.5887 0.5887 0.6191 0.6191 0.6987 0.6095 0.5089 0.5089 0.2357 0.4218 0.4218 0.4614 0.3547 0.3547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -78016.31526727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.12734510 PAW double counting = 82311.13048732 -81914.61107752 entropy T*S EENTRO = 0.10689241 eigenvalues EBANDS = -5208.16895749 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26042183 eV energy without entropy = -846.36731424 energy(sigma->0) = -846.29605263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 4092 total energy-change (2. order) :-0.4630706E-04 (-0.9076678E-04) number of electron 560.0000389 magnetization augmentation part 41.6920607 magnetization Broyden mixing: rms(total) = 0.66053E-01 rms(broyden)= 0.66051E-01 rms(prec ) = 0.80916E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0463 3.6134 2.8302 2.6109 2.0405 2.0405 1.5280 1.9834 0.7254 0.7254 1.0656 1.0656 1.1592 1.1592 1.0990 1.0990 0.5096 1.0579 0.9423 0.8091 0.8091 0.6615 0.6615 0.6186 0.6186 0.6713 0.5835 0.2357 0.5098 0.5098 0.4931 0.4931 0.4877 0.4877 0.3568 0.3568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -78016.77070054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.13282865 PAW double counting = 82310.26467132 -81913.74817103 entropy T*S EENTRO = 0.10776045 eigenvalues EBANDS = -5207.71701260 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26046813 eV energy without entropy = -846.36822858 energy(sigma->0) = -846.29638828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 4236 total energy-change (2. order) :-0.2117523E-02 (-0.3070486E-03) number of electron 560.0000389 magnetization augmentation part 41.6912761 magnetization Broyden mixing: rms(total) = 0.66607E-01 rms(broyden)= 0.66604E-01 rms(prec ) = 0.80849E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0504 2.8775 3.6166 2.3722 2.3722 2.5971 1.5270 1.9556 0.7254 0.7254 1.0540 1.0540 1.1768 1.1768 0.5102 1.1108 1.1108 1.0647 0.9749 0.6972 0.6972 0.8153 0.8153 0.6187 0.6187 0.6652 0.5957 0.5101 0.5101 0.5031 0.5031 0.2357 0.4457 0.4457 0.4236 0.3561 0.3561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -78017.74960977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.14404646 PAW double counting = 82304.54922245 -81908.03514102 entropy T*S EENTRO = 0.10259160 eigenvalues EBANDS = -5206.74385100 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26258566 eV energy without entropy = -846.36517725 energy(sigma->0) = -846.29678286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.2745335E-02 (-0.3081443E-03) number of electron 560.0000390 magnetization augmentation part 41.6900371 magnetization Broyden mixing: rms(total) = 0.66256E-01 rms(broyden)= 0.66251E-01 rms(prec ) = 0.79582E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0504 3.6011 2.9158 2.6483 2.6483 2.6038 1.5264 1.9614 0.7254 0.7254 1.0467 1.0467 1.1856 1.1856 1.1136 1.1136 0.5104 1.0397 0.9837 0.7124 0.7124 0.7893 0.7893 0.6181 0.6181 0.6635 0.2357 0.5456 0.5101 0.5101 0.5163 0.5163 0.4886 0.4886 0.4280 0.4280 0.3566 0.3566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -78018.36990834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.15361784 PAW double counting = 82304.80514022 -81908.29544707 entropy T*S EENTRO = 0.09854321 eigenvalues EBANDS = -5206.12743247 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26533099 eV energy without entropy = -846.36387420 energy(sigma->0) = -846.29817873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 3480 total energy-change (2. order) :-0.1330813E-02 (-0.9669780E-04) number of electron 560.0000390 magnetization augmentation part 41.6890865 magnetization Broyden mixing: rms(total) = 0.65305E-01 rms(broyden)= 0.65301E-01 rms(prec ) = 0.77013E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0339 3.6075 2.9196 2.6780 2.6780 2.6054 1.5263 1.9679 0.7254 0.7254 1.0493 1.0493 1.1723 1.1723 1.1097 1.1097 0.5104 1.0430 0.9769 0.6947 0.6947 0.8028 0.8028 0.6179 0.6179 0.6592 0.5110 0.5110 0.5074 0.5074 0.5180 0.5180 0.5124 0.2357 0.4694 0.4694 0.3571 0.3571 0.2963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -78018.63145891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.16301092 PAW double counting = 82306.90709214 -81910.40190737 entropy T*S EENTRO = 0.09646343 eigenvalues EBANDS = -5205.87001763 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26666180 eV energy without entropy = -846.36312524 energy(sigma->0) = -846.29881628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.1021444E-02 (-0.3980411E-04) number of electron 560.0000390 magnetization augmentation part 41.6891345 magnetization Broyden mixing: rms(total) = 0.68036E-01 rms(broyden)= 0.68034E-01 rms(prec ) = 0.80165E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0192 3.6089 2.9275 2.7333 2.7333 2.6079 1.5262 1.9617 0.7254 0.7254 1.0497 1.0497 1.1696 1.1696 1.1136 1.1136 0.5105 1.0414 0.9733 0.6890 0.6890 0.7980 0.7980 0.5010 0.5010 0.6178 0.6178 0.6632 0.5122 0.5122 0.5111 0.5111 0.5380 0.5136 0.5136 0.2357 0.3567 0.3567 0.2866 0.2866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -78018.62136071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.16369993 PAW double counting = 82305.42392893 -81908.91865921 entropy T*S EENTRO = 0.09501086 eigenvalues EBANDS = -5205.88045866 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26768325 eV energy without entropy = -846.36269410 energy(sigma->0) = -846.29935353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.3925384E-03 (-0.1381051E-04) number of electron 560.0000390 magnetization augmentation part 41.6884633 magnetization Broyden mixing: rms(total) = 0.66526E-01 rms(broyden)= 0.66525E-01 rms(prec ) = 0.77515E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0536 2.9590 3.6148 2.8427 2.8427 2.6116 1.5258 1.9597 1.1065 1.1065 0.7254 0.7254 1.0584 1.0584 1.1438 1.1438 0.5106 1.1169 1.1169 1.0708 0.9622 0.7052 0.7052 0.8008 0.8008 0.6196 0.6196 0.6578 0.5466 0.5466 0.5964 0.5964 0.5087 0.5087 0.4957 0.4957 0.2357 0.3937 0.3937 0.3569 0.3569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -78018.74521204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.16972366 PAW double counting = 82305.76090354 -81909.25842822 entropy T*S EENTRO = 0.09405538 eigenvalues EBANDS = -5205.75927373 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26807579 eV energy without entropy = -846.36213117 energy(sigma->0) = -846.29942758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- eigenvalue-minimisations : 4155 total energy-change (2. order) :-0.3717206E-02 (-0.1069879E-03) number of electron 560.0000390 magnetization augmentation part 41.6870128 magnetization Broyden mixing: rms(total) = 0.68073E-01 rms(broyden)= 0.68070E-01 rms(prec ) = 0.78103E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0568 2.9653 3.6266 2.9024 2.9024 2.6171 1.5256 1.9174 1.4276 1.4276 0.7254 0.7254 1.0467 1.0467 1.1247 1.1247 1.1365 1.1365 1.1062 0.5106 0.9554 0.7115 0.7115 0.7784 0.7784 0.6174 0.6174 0.6631 0.5618 0.5618 0.5846 0.5846 0.5095 0.5095 0.5100 0.5100 0.2357 0.4825 0.3564 0.3564 0.3683 0.3683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -78019.32510447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.17951491 PAW double counting = 82305.23375418 -81908.73587282 entropy T*S EENTRO = 0.09068322 eigenvalues EBANDS = -5205.18492362 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.27179299 eV energy without entropy = -846.36247621 energy(sigma->0) = -846.30202073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 47) --------------------------------------- eigenvalue-minimisations : 3300 total energy-change (2. order) : 0.4572852E-03 (-0.6489066E-04) number of electron 560.0000390 magnetization augmentation part 41.6870372 magnetization Broyden mixing: rms(total) = 0.70271E-01 rms(broyden)= 0.70270E-01 rms(prec ) = 0.81347E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0356 2.9152 3.6477 2.5901 2.5901 2.6191 1.5292 1.3821 1.9313 0.7254 0.7254 1.0692 1.0692 1.0649 1.0649 1.1175 1.1175 1.1456 1.1456 1.1015 0.5106 0.9626 0.6998 0.6998 0.7843 0.7843 0.6194 0.6194 0.5644 0.5644 0.6740 0.2357 0.5839 0.5566 0.5566 0.5102 0.5102 0.5087 0.5087 0.3564 0.3564 0.3891 0.3891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -78019.11898011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.17903264 PAW double counting = 82303.40244378 -81906.90389177 entropy T*S EENTRO = 0.09188212 eigenvalues EBANDS = -5205.39197798 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.27133571 eV energy without entropy = -846.36321783 energy(sigma->0) = -846.30196308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 48) --------------------------------------- eigenvalue-minimisations : 3453 total energy-change (2. order) : 0.3379008E-02 (-0.1826847E-04) number of electron 560.0000390 magnetization augmentation part 41.6884529 magnetization Broyden mixing: rms(total) = 0.65423E-01 rms(broyden)= 0.65418E-01 rms(prec ) = 0.74893E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0105 2.9253 3.6481 2.6235 2.6235 2.6188 1.5270 1.9346 1.1846 0.7254 0.7254 1.0598 1.0598 1.0687 1.0687 1.1183 1.1183 1.1442 1.1442 1.1037 0.5106 0.9613 0.6979 0.6979 0.7882 0.7882 0.0879 0.6196 0.6196 0.5632 0.5632 0.6730 0.2357 0.5839 0.5562 0.5562 0.5101 0.5101 0.5073 0.5073 0.3564 0.3564 0.3891 0.3891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -78019.32192115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.16816822 PAW double counting = 82302.96662596 -81906.46306841 entropy T*S EENTRO = 0.09634089 eigenvalues EBANDS = -5205.18425783 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26795670 eV energy without entropy = -846.36429759 energy(sigma->0) = -846.30007033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 49) --------------------------------------- eigenvalue-minimisations : 3228 total energy-change (2. order) : 0.5412913E-03 (-0.2731054E-04) number of electron 560.0000390 magnetization augmentation part 41.6889426 magnetization Broyden mixing: rms(total) = 0.63962E-01 rms(broyden)= 0.63961E-01 rms(prec ) = 0.73403E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0716 3.8209 3.0033 3.1888 3.1888 2.5980 1.5255 1.8069 1.8069 2.0071 0.7254 0.7254 0.8224 1.0284 1.0284 1.2373 1.1313 1.1313 1.1263 1.1263 0.5106 0.9607 0.7506 0.7506 0.6335 0.6335 0.6628 0.6628 0.6918 0.6918 0.5984 0.5984 0.6582 0.5397 0.5397 0.5120 0.5120 0.2357 0.4753 0.4753 0.5094 0.3565 0.3565 0.4020 0.4020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -78019.37906335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.16437314 PAW double counting = 82301.56201795 -81905.05648268 entropy T*S EENTRO = 0.09750698 eigenvalues EBANDS = -5205.12592306 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26741541 eV energy without entropy = -846.36492239 energy(sigma->0) = -846.29991773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 50) --------------------------------------- eigenvalue-minimisations : 4299 total energy-change (2. order) :-0.1061042E-01 (-0.4184285E-03) number of electron 560.0000390 magnetization augmentation part 41.6844615 magnetization Broyden mixing: rms(total) = 0.72225E-01 rms(broyden)= 0.72209E-01 rms(prec ) = 0.80473E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1330 4.1213 4.1213 4.1397 2.4136 2.4136 1.6652 1.6652 2.3008 1.3328 1.3328 1.0328 1.0328 1.1732 1.1732 1.2807 0.3236 0.3236 0.9280 0.9280 1.0509 0.6651 0.6651 0.7347 0.7347 0.7703 0.7703 0.5725 0.5725 0.4343 0.4343 0.2707 0.2707 0.2506 0.5885 0.5885 0.4436 0.4436 0.5366 0.3817 0.4401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -78022.23361920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.20236897 PAW double counting = 82305.49721778 -81909.00661094 entropy T*S EENTRO = 0.09047219 eigenvalues EBANDS = -5202.29801024 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.27802582 eV energy without entropy = -846.36849802 energy(sigma->0) = -846.30818322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 51) --------------------------------------- eigenvalue-minimisations : 4065 total energy-change (2. order) :-0.1819341E-02 (-0.6010455E-02) number of electron 560.0000392 magnetization augmentation part 41.6888582 magnetization Broyden mixing: rms(total) = 0.11126E+00 rms(broyden)= 0.11085E+00 rms(prec ) = 0.12564E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1090 4.1169 4.1169 4.1785 2.3659 2.3659 1.6960 1.6960 2.3202 1.3721 1.3721 1.0369 1.0369 1.1552 1.1552 1.2732 0.3179 0.3179 0.9229 0.9229 1.0627 0.6632 0.6632 0.7316 0.7316 0.7797 0.7797 0.0633 0.5726 0.5726 0.4356 0.4356 0.6079 0.6079 0.2651 0.2651 0.2592 0.4408 0.4408 0.5354 0.3809 0.4359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -78024.65081980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.17608977 PAW double counting = 82317.46187849 -81920.95654652 entropy T*S EENTRO = 0.10864068 eigenvalues EBANDS = -5199.88924340 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.27984516 eV energy without entropy = -846.38848584 energy(sigma->0) = -846.31605872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 52) --------------------------------------- eigenvalue-minimisations : 3003 total energy-change (2. order) : 0.6326809E-02 (-0.6122421E-03) number of electron 560.0000391 magnetization augmentation part 41.6872984 magnetization Broyden mixing: rms(total) = 0.91768E-01 rms(broyden)= 0.91757E-01 rms(prec ) = 0.10065E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1061 4.1644 4.1644 4.2638 2.5327 2.5327 2.4183 1.6894 1.6894 1.2862 1.2862 1.0539 1.0539 1.1752 1.1752 1.2733 0.3278 0.3278 0.9286 0.9286 1.0469 0.6606 0.6606 0.7955 0.7955 0.7265 0.7265 0.5725 0.5725 0.2360 0.2360 0.4374 0.4374 0.6104 0.6104 0.2682 0.2682 0.2525 0.4472 0.4472 0.5305 0.3716 0.4723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -78024.76727782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.18116391 PAW double counting = 82320.18656895 -81923.68444062 entropy T*S EENTRO = 0.10739315 eigenvalues EBANDS = -5199.76708155 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.27351835 eV energy without entropy = -846.38091151 energy(sigma->0) = -846.30931607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 53) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.1872865E-02 (-0.2531699E-03) number of electron 560.0000391 magnetization augmentation part 41.6893946 magnetization Broyden mixing: rms(total) = 0.91277E-01 rms(broyden)= 0.91272E-01 rms(prec ) = 0.10155E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1084 4.2099 4.2099 4.6518 2.4686 2.4686 2.4716 1.5773 1.5773 1.3626 1.3626 1.0581 1.0581 1.1708 1.1708 1.2813 0.3361 0.3361 0.9040 0.9040 1.0210 0.6510 0.6510 0.6767 0.6767 0.7987 0.7987 0.7087 0.7087 0.5871 0.5871 0.4084 0.4084 0.4673 0.4673 0.5516 0.5516 0.4518 0.4518 0.2829 0.2829 0.2355 0.2916 0.3630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -78025.32430110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.16925270 PAW double counting = 82326.90497587 -81930.39741288 entropy T*S EENTRO = 0.11077864 eigenvalues EBANDS = -5199.20509433 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.27164549 eV energy without entropy = -846.38242413 energy(sigma->0) = -846.30857170 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 54) --------------------------------------- eigenvalue-minimisations : 3723 total energy-change (2. order) : 0.3746884E-02 (-0.5804915E-03) number of electron 560.0000391 magnetization augmentation part 41.6890481 magnetization Broyden mixing: rms(total) = 0.66566E-01 rms(broyden)= 0.66470E-01 rms(prec ) = 0.71602E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1144 4.9507 4.3772 4.3772 2.4394 2.4394 2.5115 1.4251 1.4251 1.4081 1.4081 1.0472 1.0472 0.3738 0.3738 1.1289 1.1289 1.2709 1.1741 0.8152 0.8152 0.9543 0.9543 0.6704 0.6704 0.7591 0.7591 0.7960 0.7960 0.5782 0.5782 0.5851 0.5851 0.4134 0.4134 0.3366 0.3366 0.5338 0.4362 0.4362 0.2444 0.2673 0.2673 0.3623 0.3623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -78025.71902890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.16674838 PAW double counting = 82329.43748808 -81932.92902844 entropy T*S EENTRO = 0.10978336 eigenvalues EBANDS = -5198.80401669 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26789861 eV energy without entropy = -846.37768196 energy(sigma->0) = -846.30449306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 55) --------------------------------------- eigenvalue-minimisations : 4326 total energy-change (2. order) : 0.5288839E-02 (-0.8983690E-03) number of electron 560.0000390 magnetization augmentation part 41.6913372 magnetization Broyden mixing: rms(total) = 0.56159E-01 rms(broyden)= 0.56095E-01 rms(prec ) = 0.60795E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1459 6.8417 4.5319 2.9263 2.9263 2.2563 2.2563 1.6743 1.6743 0.9903 0.9903 1.2318 1.2318 1.2137 1.2137 1.0843 1.0843 0.2384 0.2384 0.8371 0.8371 0.6921 0.6921 0.7947 0.7947 0.7145 0.6071 0.6071 0.4457 0.4457 0.0580 0.4893 0.4893 0.1649 0.2009 0.5022 0.3867 0.3867 0.3859 0.3859 0.3149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -78026.26515789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.14788286 PAW double counting = 82337.35018669 -81940.83343398 entropy T*S EENTRO = 0.11997886 eigenvalues EBANDS = -5198.25222191 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26260977 eV energy without entropy = -846.38258863 energy(sigma->0) = -846.30260272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 56) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.9515090E-03 (-0.3063356E-03) number of electron 560.0000390 magnetization augmentation part 41.6913227 magnetization Broyden mixing: rms(total) = 0.55115E-01 rms(broyden)= 0.55059E-01 rms(prec ) = 0.62402E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1273 6.9512 4.5390 3.0478 3.0478 2.2447 2.2447 1.7097 1.7097 0.9461 0.9461 1.1189 1.1189 1.1927 1.1927 1.2204 1.2204 0.2172 0.2172 0.7340 0.7340 0.8228 0.8228 0.8033 0.8033 0.6939 0.5953 0.5953 0.4219 0.4219 0.4893 0.4893 0.0260 0.1006 0.1006 0.2038 0.4147 0.4147 0.5038 0.4160 0.4160 0.3122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -78026.32013721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.14086787 PAW double counting = 82334.95199010 -81938.43247346 entropy T*S EENTRO = 0.11970644 eigenvalues EBANDS = -5198.19367063 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26356128 eV energy without entropy = -846.38326771 energy(sigma->0) = -846.30346342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 57) --------------------------------------- eigenvalue-minimisations : 3012 total energy-change (2. order) : 0.3299965E-03 (-0.5525234E-04) number of electron 560.0000390 magnetization augmentation part 41.6914352 magnetization Broyden mixing: rms(total) = 0.54925E-01 rms(broyden)= 0.54924E-01 rms(prec ) = 0.62018E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1001 6.9500 4.5389 2.9248 2.9248 2.2156 2.2156 1.6221 1.6221 1.0477 1.0477 1.2364 1.2364 1.1007 1.1007 1.2437 1.1780 0.3214 0.8532 0.8532 0.7317 0.7317 0.7683 0.7683 0.1501 0.1501 0.6990 0.4440 0.4440 0.5899 0.5899 0.0059 0.4502 0.4502 0.1314 0.1314 0.4350 0.4350 0.2047 0.5087 0.4203 0.4203 0.3127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -78026.34092357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.14018060 PAW double counting = 82334.88509748 -81938.36506957 entropy T*S EENTRO = 0.11991092 eigenvalues EBANDS = -5198.17258275 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26323128 eV energy without entropy = -846.38314220 energy(sigma->0) = -846.30320159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 58) --------------------------------------- eigenvalue-minimisations : 2031 total energy-change (2. order) : 0.6640798E-04 (-0.9808838E-06) number of electron 560.0000390 magnetization augmentation part 41.6914332 magnetization Broyden mixing: rms(total) = 0.54774E-01 rms(broyden)= 0.54774E-01 rms(prec ) = 0.61859E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0751 6.9351 4.5383 2.8556 2.8556 2.2125 2.2125 1.6965 1.6965 1.0133 1.0133 1.2607 1.2607 1.1925 1.1925 1.0853 1.0853 0.3269 0.8614 0.8614 0.7276 0.7276 0.7756 0.7756 0.7060 0.5933 0.5933 0.4388 0.4388 0.1966 0.1966 0.4473 0.4473 0.0005 0.0199 0.1449 0.1449 0.4350 0.4350 0.2054 0.4970 0.4690 0.3494 0.3101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -78026.34468411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.14019949 PAW double counting = 82334.75948196 -81938.23943544 entropy T*S EENTRO = 0.11989838 eigenvalues EBANDS = -5198.16878077 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26316487 eV energy without entropy = -846.38306325 energy(sigma->0) = -846.30313100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 59) --------------------------------------- eigenvalue-minimisations : 1815 total energy-change (2. order) : 0.2016396E-04 (-0.2769178E-06) number of electron 560.0000390 magnetization augmentation part 41.6914359 magnetization Broyden mixing: rms(total) = 0.54792E-01 rms(broyden)= 0.54792E-01 rms(prec ) = 0.61893E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0729 6.9017 4.5189 2.8843 2.8843 2.1996 2.1996 1.5531 1.5531 0.9773 0.9773 1.2692 1.2692 1.1663 1.1663 1.1976 1.1976 0.3543 0.3543 0.8624 0.8624 0.7233 0.7233 0.7724 0.7724 0.5019 0.5019 0.2802 0.2802 0.7060 0.6041 0.6041 0.0503 0.4401 0.4401 0.2276 0.2276 0.4496 0.4496 0.5273 0.4320 0.4320 0.1715 0.2314 0.3101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -78026.34007916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.14018763 PAW double counting = 82334.52926882 -81938.00912870 entropy T*S EENTRO = 0.11991913 eigenvalues EBANDS = -5198.17346804 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26314471 eV energy without entropy = -846.38306384 energy(sigma->0) = -846.30311775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 60) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) : 0.2167608E-03 (-0.9352928E-06) number of electron 560.0000390 magnetization augmentation part 41.6914633 magnetization Broyden mixing: rms(total) = 0.53756E-01 rms(broyden)= 0.53754E-01 rms(prec ) = 0.60265E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0055 5.8304 2.7629 2.7629 2.5610 1.5653 1.5653 1.7939 1.7939 1.7353 1.7353 1.3276 0.4093 0.4093 0.6316 0.6316 0.9165 0.9165 0.9119 0.9119 0.6882 0.6882 0.6763 0.6763 0.6564 0.6167 0.6167 0.3385 0.3385 0.5157 0.5157 0.0841 0.0841 0.0804 0.2799 0.2799 0.4318 0.4318 0.3558 0.3558 0.3359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -78026.32437288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.13970569 PAW double counting = 82335.52643282 -81939.00642760 entropy T*S EENTRO = 0.12031423 eigenvalues EBANDS = -5198.18873582 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26292795 eV energy without entropy = -846.38324218 energy(sigma->0) = -846.30303269 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 61) --------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) : 0.3058056E-02 (-0.1630173E-03) number of electron 560.0000390 magnetization augmentation part 41.6928576 magnetization Broyden mixing: rms(total) = 0.52898E-01 rms(broyden)= 0.52893E-01 rms(prec ) = 0.60466E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0000 5.9780 2.6445 2.6445 2.5490 1.6505 1.6505 1.8173 1.8173 1.7420 1.7420 0.4592 0.4592 0.8457 0.8457 1.1985 1.1985 1.2335 0.1516 0.8544 0.8544 0.4617 0.4617 0.6953 0.6953 0.0127 0.2482 0.2482 0.6037 0.6037 0.6105 0.5951 0.5111 0.5111 0.4381 0.4381 0.1069 0.1472 0.3484 0.3484 0.2883 0.2883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -78025.08776510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.12038140 PAW double counting = 82332.05719936 -81935.53153416 entropy T*S EENTRO = 0.12425450 eigenvalues EBANDS = -5199.41256150 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25986989 eV energy without entropy = -846.38412439 energy(sigma->0) = -846.30128806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 62) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) :-0.2360737E-03 (-0.6121329E-04) number of electron 560.0000390 magnetization augmentation part 41.6928976 magnetization Broyden mixing: rms(total) = 0.51267E-01 rms(broyden)= 0.51266E-01 rms(prec ) = 0.58690E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9962 5.9516 2.6028 2.6028 2.5635 1.7139 1.7139 1.7551 1.7551 1.6926 1.6926 0.5046 1.2491 1.1946 1.1946 0.4968 0.4968 0.7292 0.7292 0.5322 0.5322 0.8613 0.8613 0.7233 0.7233 0.3661 0.3661 0.6001 0.6001 0.6101 0.6101 0.5569 0.5189 0.5189 0.4551 0.4551 0.0320 0.1609 0.1609 0.1293 0.1604 0.3339 0.3339 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -78025.26465539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.12279528 PAW double counting = 82332.61345139 -81936.08801248 entropy T*S EENTRO = 0.12396811 eigenvalues EBANDS = -5199.23780849 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26010596 eV energy without entropy = -846.38407408 energy(sigma->0) = -846.30142867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 63) --------------------------------------- eigenvalue-minimisations : 3381 total energy-change (2. order) :-0.1222506E-02 (-0.1444798E-04) number of electron 560.0000390 magnetization augmentation part 41.6924956 magnetization Broyden mixing: rms(total) = 0.55304E-01 rms(broyden)= 0.55299E-01 rms(prec ) = 0.64019E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0275 6.3477 2.7843 2.7843 2.3767 1.9457 1.9457 1.8754 1.8754 1.8013 1.6336 0.5074 1.2354 1.2354 0.8578 0.8578 0.4642 0.4642 1.0019 1.0019 0.8970 0.8970 0.8191 0.8191 0.3866 0.3866 0.5145 0.5145 0.6056 0.6056 0.0175 0.2249 0.2249 0.4239 0.4239 0.6549 0.4508 0.4508 0.5598 0.4980 0.3857 0.1469 0.1469 0.1307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -78025.44086211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.12925852 PAW double counting = 82331.17820818 -81934.65359764 entropy T*S EENTRO = 0.12220148 eigenvalues EBANDS = -5199.06669252 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26132847 eV energy without entropy = -846.38352995 energy(sigma->0) = -846.30206230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 64) --------------------------------------- eigenvalue-minimisations : 4245 total energy-change (2. order) :-0.3330336E-02 (-0.7982228E-04) number of electron 560.0000390 magnetization augmentation part 41.6905187 magnetization Broyden mixing: rms(total) = 0.62696E-01 rms(broyden)= 0.62691E-01 rms(prec ) = 0.72549E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0163 6.3334 2.8594 2.8594 2.2978 2.1660 2.1660 1.7714 1.7714 1.8335 0.6770 1.5378 0.6242 0.6242 1.1298 1.1298 0.9268 0.9268 1.0536 1.0536 0.7054 0.7054 0.8853 0.8853 0.3323 0.3323 0.0718 0.6294 0.6294 0.0464 0.2559 0.2559 0.4276 0.4276 0.1195 0.6519 0.4055 0.4055 0.5371 0.4683 0.4683 0.2421 0.2999 0.3944 0.3944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -78026.74624165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.14561665 PAW double counting = 82331.52307787 -81935.00187862 entropy T*S EENTRO = 0.11996901 eigenvalues EBANDS = -5197.77535768 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26465881 eV energy without entropy = -846.38462782 energy(sigma->0) = -846.30464848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 65) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) : 0.3390097E-03 (-0.4371825E-04) number of electron 560.0000390 magnetization augmentation part 41.6907216 magnetization Broyden mixing: rms(total) = 0.63457E-01 rms(broyden)= 0.63456E-01 rms(prec ) = 0.73006E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8624 2.2387 2.2387 1.4189 1.4189 1.5017 1.5017 1.8358 1.8358 1.6765 1.4263 1.4263 1.3826 0.7442 0.7442 0.9851 0.9851 0.4901 0.4901 0.8127 0.8127 0.8786 0.7116 0.7116 0.7625 0.7625 0.5126 0.5126 0.3112 0.3112 0.5450 0.5330 0.5330 0.0291 0.1111 0.1111 0.2057 0.2057 0.3168 0.3168 0.1472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -78026.65970386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.14508098 PAW double counting = 82331.61006354 -81935.08887999 entropy T*S EENTRO = 0.11994082 eigenvalues EBANDS = -5197.86097690 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26431980 eV energy without entropy = -846.38426062 energy(sigma->0) = -846.30430007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 66) --------------------------------------- eigenvalue-minimisations : 4470 total energy-change (2. order) : 0.2896752E-02 (-0.1813225E-02) number of electron 560.0000390 magnetization augmentation part 41.6962808 magnetization Broyden mixing: rms(total) = 0.59840E-01 rms(broyden)= 0.59804E-01 rms(prec ) = 0.68594E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8680 1.9269 1.9269 2.2974 2.2974 1.2557 1.2557 1.8513 1.8392 1.8392 1.4101 1.4101 1.4105 0.5174 0.5174 0.7348 0.7348 0.9970 0.9970 0.8170 0.8170 0.7440 0.7440 0.4445 0.4445 0.8219 0.7550 0.7550 0.5401 0.5401 0.5209 0.4577 0.1374 0.1374 0.3336 0.3336 0.2629 0.2629 0.1606 0.1606 0.0821 0.0969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -78025.11345353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09955117 PAW double counting = 82339.98677611 -81943.44493329 entropy T*S EENTRO = 0.12200549 eigenvalues EBANDS = -5199.38152462 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26142304 eV energy without entropy = -846.38342854 energy(sigma->0) = -846.30209154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 67) --------------------------------------- eigenvalue-minimisations : 3030 total energy-change (2. order) : 0.3278732E-03 (-0.1056309E-02) number of electron 560.0000389 magnetization augmentation part 41.6954967 magnetization Broyden mixing: rms(total) = 0.62734E-01 rms(broyden)= 0.62725E-01 rms(prec ) = 0.72902E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8978 2.7485 1.8460 1.8460 2.2745 2.2745 1.3289 1.9565 1.6968 1.6968 1.4890 1.4890 1.4287 0.8235 0.8235 0.8545 0.8545 1.0159 1.0159 0.9282 0.9282 0.5052 0.5052 0.3625 0.3625 0.6292 0.6292 0.8248 0.7759 0.1145 0.5092 0.5092 0.4778 0.3800 0.3800 0.3485 0.2550 0.2550 0.1554 0.1554 0.0879 0.0879 0.0763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -78025.90754877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.11147180 PAW double counting = 82336.71124598 -81940.17341655 entropy T*S EENTRO = 0.12510972 eigenvalues EBANDS = -5198.59811296 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26109517 eV energy without entropy = -846.38620489 energy(sigma->0) = -846.30279841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 68) --------------------------------------- eigenvalue-minimisations : 3309 total energy-change (2. order) : 0.9389247E-04 (-0.6151282E-04) number of electron 560.0000389 magnetization augmentation part 41.6951750 magnetization Broyden mixing: rms(total) = 0.62501E-01 rms(broyden)= 0.62500E-01 rms(prec ) = 0.72659E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8832 2.8068 1.9043 1.9043 2.3843 2.3843 1.1790 1.9019 1.9019 1.8206 1.4297 1.3530 1.3530 0.7504 0.7504 0.9085 0.9085 1.0539 1.0539 0.4252 0.4252 0.8186 0.8186 0.4850 0.4850 0.8854 0.8027 0.6091 0.6091 0.1235 0.5266 0.5266 0.4801 0.3904 0.3904 0.3483 0.2510 0.2510 0.0030 0.1631 0.1631 0.0773 0.0773 0.0929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -78025.90601334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.11149095 PAW double counting = 82336.73977513 -81940.20192214 entropy T*S EENTRO = 0.12511962 eigenvalues EBANDS = -5198.59960712 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26100128 eV energy without entropy = -846.38612090 energy(sigma->0) = -846.30270782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 69) --------------------------------------- eigenvalue-minimisations : 2409 total energy-change (2. order) :-0.5479390E-03 (-0.3412239E-05) number of electron 560.0000389 magnetization augmentation part 41.6949645 magnetization Broyden mixing: rms(total) = 0.65498E-01 rms(broyden)= 0.65497E-01 rms(prec ) = 0.76474E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8864 2.7808 1.8261 1.8261 2.3263 2.3263 2.0411 2.0411 0.9779 1.8036 1.4877 1.2265 1.2265 1.2938 1.2938 0.3813 0.9193 0.9193 0.5313 0.5313 1.0205 0.9023 0.9023 0.8056 0.8056 0.7511 0.5972 0.5972 0.2821 0.2821 0.0448 0.6079 0.5245 0.5245 0.0322 0.1102 0.1102 0.2437 0.2437 0.3918 0.3918 0.3682 0.3682 0.1491 0.1855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -78025.95522124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.11429453 PAW double counting = 82336.32753229 -81939.79102225 entropy T*S EENTRO = 0.12458010 eigenvalues EBANDS = -5198.55186825 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26154922 eV energy without entropy = -846.38612931 energy(sigma->0) = -846.30307592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 70) --------------------------------------- eigenvalue-minimisations : 4515 total energy-change (2. order) :-0.2264366E-03 (-0.4383855E-03) number of electron 560.0000389 magnetization augmentation part 41.6955564 magnetization Broyden mixing: rms(total) = 0.63994E-01 rms(broyden)= 0.63983E-01 rms(prec ) = 0.74044E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9055 3.6807 2.4551 2.4551 2.0331 2.0331 1.9438 1.9438 0.8052 1.4795 1.4795 1.1677 1.1677 1.1809 1.1809 0.4220 0.4220 0.9429 0.9429 0.8420 0.8420 0.6319 0.6319 0.6518 0.5307 0.5307 0.5940 0.3257 0.3257 0.5198 0.0687 0.0178 0.1176 0.1176 0.3790 0.3790 0.1155 0.1155 0.2939 0.2276 0.2276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -78025.82134341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.10873455 PAW double counting = 82336.46233092 -81939.92952759 entropy T*S EENTRO = 0.12311485 eigenvalues EBANDS = -5198.67524059 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26177565 eV energy without entropy = -846.38489051 energy(sigma->0) = -846.30281394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 71) --------------------------------------- eigenvalue-minimisations : 4506 total energy-change (2. order) :-0.1304038E-01 (-0.3990466E-03) number of electron 560.0000389 magnetization augmentation part 41.6942693 magnetization Broyden mixing: rms(total) = 0.75362E-01 rms(broyden)= 0.75318E-01 rms(prec ) = 0.88469E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8881 3.5426 2.0233 2.0233 2.4563 2.4563 1.8556 1.8556 1.7612 1.7612 0.7889 1.2219 1.2219 1.0381 1.0381 0.9780 0.9780 0.3821 0.3821 0.7547 0.7547 0.2010 0.5923 0.5923 0.5058 0.5058 0.6126 0.6126 0.3571 0.3571 0.4385 0.4385 0.3882 0.3882 0.0164 0.1222 0.1222 0.0493 0.0993 0.2141 0.2141 0.3108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -78026.54006027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.13500253 PAW double counting = 82333.90296588 -81937.38275111 entropy T*S EENTRO = 0.09873950 eigenvalues EBANDS = -5197.95886818 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.27481603 eV energy without entropy = -846.37355553 energy(sigma->0) = -846.30772920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 72) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.7819088E-03 (-0.1537521E-03) number of electron 560.0000389 magnetization augmentation part 41.6937787 magnetization Broyden mixing: rms(total) = 0.76501E-01 rms(broyden)= 0.76499E-01 rms(prec ) = 0.89708E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9095 3.6081 2.5353 2.5353 2.1586 2.1586 1.8059 1.8059 1.7252 1.7252 0.9736 1.2244 1.2244 0.6679 0.6679 1.1185 1.0335 1.0335 0.8064 0.8064 0.7530 0.7530 0.7692 0.4405 0.4405 0.6024 0.6024 0.5234 0.5234 0.1171 0.3481 0.3481 0.4006 0.4006 0.4214 0.0160 0.0690 0.0690 0.1210 0.1210 0.2794 0.2794 0.1864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -78026.88808557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.13295413 PAW double counting = 82330.93278546 -81934.41273184 entropy T*S EENTRO = 0.10045169 eigenvalues EBANDS = -5197.60956360 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.27403412 eV energy without entropy = -846.37448581 energy(sigma->0) = -846.30751802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 73) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) : 0.3441644E-03 (-0.3545959E-04) number of electron 560.0000389 magnetization augmentation part 41.6946311 magnetization Broyden mixing: rms(total) = 0.73405E-01 rms(broyden)= 0.73404E-01 rms(prec ) = 0.86535E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9267 3.6239 2.2528 2.2528 2.4890 2.4890 1.0613 1.8423 1.8423 1.7232 1.7232 1.0461 1.0461 1.0981 1.0981 1.1134 1.0625 1.0625 0.8160 0.8160 0.9174 0.9174 0.8713 0.1211 0.3726 0.3726 0.6191 0.6191 0.5260 0.5260 0.5114 0.5114 0.4248 0.4248 0.2630 0.2630 0.0168 0.0899 0.0899 0.1127 0.1127 0.2184 0.2184 0.2685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -78026.58993183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.12344681 PAW double counting = 82327.32360747 -81930.80109829 entropy T*S EENTRO = 0.10035069 eigenvalues EBANDS = -5197.90022043 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.27368996 eV energy without entropy = -846.37404065 energy(sigma->0) = -846.30714019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 74) --------------------------------------- eigenvalue-minimisations : 3615 total energy-change (2. order) :-0.2521270E-02 (-0.2622697E-04) number of electron 560.0000389 magnetization augmentation part 41.6943052 magnetization Broyden mixing: rms(total) = 0.65846E-01 rms(broyden)= 0.65843E-01 rms(prec ) = 0.78250E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9406 3.1992 2.1694 2.1694 2.4043 2.4043 2.4453 2.4453 0.9758 1.8330 1.3056 1.3056 1.4677 1.3554 1.3554 0.6795 0.6795 0.8798 0.8798 0.9235 0.9235 1.0050 0.8660 0.8660 0.1526 0.3800 0.3800 0.3319 0.3319 0.5486 0.5486 0.6426 0.5515 0.5515 0.4117 0.4117 0.4478 0.0169 0.0860 0.0860 0.1091 0.1091 0.2466 0.2466 0.2595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -78026.74888336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.12333383 PAW double counting = 82319.86739266 -81923.34570794 entropy T*S EENTRO = 0.09417241 eigenvalues EBANDS = -5197.73667444 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.27621123 eV energy without entropy = -846.37038364 energy(sigma->0) = -846.30760203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 75) --------------------------------------- eigenvalue-minimisations : 3930 total energy-change (2. order) :-0.6066868E-05 (-0.1410773E-03) number of electron 560.0000389 magnetization augmentation part 41.6971635 magnetization Broyden mixing: rms(total) = 0.69846E-01 rms(broyden)= 0.69841E-01 rms(prec ) = 0.83219E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8666 2.2992 2.2992 2.4514 2.4123 1.9250 1.9250 1.8234 1.5356 1.0808 1.0808 1.1187 1.1187 0.4089 1.0893 1.0307 1.0307 0.6297 0.6297 0.8757 0.8757 0.5261 0.5261 0.6754 0.6754 0.5995 0.5995 0.6974 0.6335 0.2793 0.2793 0.4030 0.2806 0.2806 0.0149 0.0887 0.0887 0.0151 0.1272 0.1272 0.1046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -78028.29637132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.10448075 PAW double counting = 82311.85186543 -81915.32459542 entropy T*S EENTRO = 0.10292378 eigenvalues EBANDS = -5196.18467613 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.27621730 eV energy without entropy = -846.37914108 energy(sigma->0) = -846.31052522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 76) --------------------------------------- eigenvalue-minimisations : 2985 total energy-change (2. order) :-0.8601938E-03 (-0.2121337E-03) number of electron 560.0000389 magnetization augmentation part 41.6964791 magnetization Broyden mixing: rms(total) = 0.66886E-01 rms(broyden)= 0.66885E-01 rms(prec ) = 0.80329E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8641 2.2820 2.2820 2.4291 2.4291 2.0403 2.0403 1.9369 1.5545 1.1081 1.1081 0.4435 1.2014 1.0582 1.0582 1.0033 1.0033 0.6361 0.6361 0.9009 0.9009 0.5621 0.5621 0.6961 0.6961 0.6952 0.6339 0.5824 0.5824 0.2520 0.2520 0.3581 0.3581 0.3755 0.1234 0.1234 0.0181 0.2215 0.0182 0.0536 0.1048 0.1048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -78027.26300397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.10155719 PAW double counting = 82309.99393012 -81913.46420206 entropy T*S EENTRO = 0.10127182 eigenvalues EBANDS = -5197.21678621 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.27707749 eV energy without entropy = -846.37834931 energy(sigma->0) = -846.31083476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 77) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.6173290E-03 (-0.3948295E-04) number of electron 560.0000389 magnetization augmentation part 41.6965927 magnetization Broyden mixing: rms(total) = 0.70675E-01 rms(broyden)= 0.70674E-01 rms(prec ) = 0.84571E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8637 2.2574 2.2574 2.5601 2.4058 2.0585 2.0585 1.9127 1.5422 1.5422 1.1211 1.1211 1.0550 1.0550 0.3915 1.0051 1.0051 0.4707 0.4707 0.7641 0.7641 0.8361 0.8361 0.7168 0.6809 0.6809 0.6287 0.5937 0.5937 0.2866 0.2866 0.4048 0.4048 0.3758 0.2929 0.2929 0.0601 0.0601 0.0293 0.0293 0.1039 0.1312 0.1312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -78027.62505160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.10279767 PAW double counting = 82315.07186934 -81918.54146302 entropy T*S EENTRO = 0.10534690 eigenvalues EBANDS = -5196.86011507 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.27646016 eV energy without entropy = -846.38180706 energy(sigma->0) = -846.31157579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 78) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.1644303E-03 (-0.1659637E-04) number of electron 560.0000389 magnetization augmentation part 41.6962959 magnetization Broyden mixing: rms(total) = 0.71330E-01 rms(broyden)= 0.71330E-01 rms(prec ) = 0.85267E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8644 2.2664 2.2664 2.6266 2.4037 2.0509 2.0509 1.8647 1.5090 1.5090 1.2350 1.2350 0.5336 0.5336 1.1496 1.1496 0.9239 0.9239 0.8940 0.8940 0.5347 0.5347 0.7075 0.7075 0.6738 0.6738 0.7112 0.6298 0.5905 0.5905 0.4044 0.4044 0.4148 0.2849 0.2849 0.1852 0.1852 0.0070 0.0611 0.0611 0.0524 0.1105 0.1707 0.1707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -78027.73979221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.10435970 PAW double counting = 82315.29082760 -81918.76074878 entropy T*S EENTRO = 0.10590776 eigenvalues EBANDS = -5196.74700542 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.27629573 eV energy without entropy = -846.38220349 energy(sigma->0) = -846.31159832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 79) --------------------------------------- eigenvalue-minimisations : 1869 total energy-change (2. order) : 0.5052710E-04 (-0.3323250E-06) number of electron 560.0000389 magnetization augmentation part 41.6963066 magnetization Broyden mixing: rms(total) = 0.71309E-01 rms(broyden)= 0.71309E-01 rms(prec ) = 0.85245E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8464 2.2510 2.2510 2.5790 2.4075 2.0596 2.0596 1.8708 1.4959 1.4959 1.2971 1.2971 0.5621 0.5621 1.0535 1.0535 0.9626 0.9626 0.9122 0.9122 0.7073 0.7073 0.4940 0.4940 0.6996 0.6996 0.6910 0.6404 0.5776 0.5776 0.4253 0.4253 0.4106 0.2841 0.2841 0.2000 0.2000 0.0879 0.0879 0.0133 0.0310 0.0310 0.1132 0.1569 0.1569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -78027.73230278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.10438082 PAW double counting = 82315.28398374 -81918.75389411 entropy T*S EENTRO = 0.10587743 eigenvalues EBANDS = -5196.75444593 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.27624520 eV energy without entropy = -846.38212263 energy(sigma->0) = -846.31153768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 80) --------------------------------------- eigenvalue-minimisations : 1950 total energy-change (2. order) : 0.2424496E-03 (-0.2094182E-06) number of electron 560.0000389 magnetization augmentation part 41.6962739 magnetization Broyden mixing: rms(total) = 0.71619E-01 rms(broyden)= 0.71619E-01 rms(prec ) = 0.85618E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8521 2.3179 2.3179 2.5623 2.4301 1.9988 1.9988 1.7027 1.7027 1.3660 1.3660 1.1196 1.1196 0.3574 0.7872 0.7872 0.8841 0.8841 0.8281 0.8281 0.8296 0.8296 0.2459 0.2459 0.4439 0.4439 0.5439 0.5439 0.3884 0.3884 0.2099 0.2099 0.2976 0.2309 0.2309 0.1761 0.1761 0.0018 0.0156 0.1358 0.1358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -78027.83370177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.10499260 PAW double counting = 82315.24967399 -81918.72005632 entropy T*S EENTRO = 0.10649393 eigenvalues EBANDS = -5196.65356080 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.27600275 eV energy without entropy = -846.38249668 energy(sigma->0) = -846.31150073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 81) --------------------------------------- eigenvalue-minimisations : 2598 total energy-change (2. order) :-0.2306296E-03 (-0.2289733E-05) number of electron 560.0000389 magnetization augmentation part 41.6961301 magnetization Broyden mixing: rms(total) = 0.71387E-01 rms(broyden)= 0.71387E-01 rms(prec ) = 0.85349E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8638 2.5690 2.5690 2.1695 2.1695 2.0424 2.0424 1.7383 1.7383 1.5817 1.5817 1.2433 0.9778 0.9778 0.7554 0.7554 0.8606 0.8606 0.8713 0.8713 0.8776 0.3678 0.4734 0.4734 0.6700 0.2983 0.2983 0.4801 0.4801 0.3593 0.3593 0.3440 0.3440 0.2079 0.2079 0.3026 0.0069 0.0263 0.0889 0.0889 0.1054 0.1821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -78027.81183058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.10431568 PAW double counting = 82317.86709583 -81921.33510549 entropy T*S EENTRO = 0.10579501 eigenvalues EBANDS = -5196.67665945 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.27623338 eV energy without entropy = -846.38202840 energy(sigma->0) = -846.31149839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 82) --------------------------------------- eigenvalue-minimisations : 2067 total energy-change (2. order) :-0.8433741E-04 (-0.1049714E-05) number of electron 560.0000389 magnetization augmentation part 41.6961767 magnetization Broyden mixing: rms(total) = 0.71718E-01 rms(broyden)= 0.71718E-01 rms(prec ) = 0.85693E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8633 2.1884 2.1884 2.5554 2.5554 2.0146 2.0146 2.0872 2.0872 1.5183 1.5183 1.3203 0.4726 1.0338 1.0338 0.7947 0.7947 0.9245 0.8549 0.8549 0.8011 0.8011 0.3165 0.3165 0.6277 0.3594 0.3594 0.4877 0.4877 0.5015 0.3934 0.3934 0.3341 0.2310 0.2310 0.1298 0.1298 0.0089 0.0539 0.0539 0.0635 0.1386 0.2269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -78027.87249124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.10487339 PAW double counting = 82317.57834152 -81921.04659682 entropy T*S EENTRO = 0.10606251 eigenvalues EBANDS = -5196.61666269 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.27631772 eV energy without entropy = -846.38238023 energy(sigma->0) = -846.31167189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 83) --------------------------------------- eigenvalue-minimisations : 1950 total energy-change (2. order) :-0.4566537E-06 (-0.3560915E-06) number of electron 560.0000389 magnetization augmentation part 41.6961767 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.75298463 -Hartree energ DENC = -78027.86926380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.10459052 PAW double counting = 82317.68436649 -81921.15236955 entropy T*S EENTRO = 0.10600772 eigenvalues EBANDS = -5196.61980517 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.27631818 eV energy without entropy = -846.38232590 energy(sigma->0) = -846.31165408 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -90.1067 2 -90.1616 3 -89.9988 4 -89.9913 5 -89.8851 6 -90.1418 7 -90.2162 8 -90.0000 9 -90.1000 10 -89.7792 11 -89.8995 12 -90.2137 13 -90.1451 14 -90.0731 15 -90.2706 16 -90.1286 17 -90.9695 18 -89.9390 19 -90.1987 20 -90.1083 21 -90.2351 22 -90.0519 23 -90.0155 24 -90.4427 25 -89.9889 26 -90.3724 27 -90.1085 28 -91.0908 29 -90.5782 30 -90.4119 31 -90.3163 32 -75.4016 33 -76.0848 34 -76.0362 35 -75.8682 36 -76.5361 37 -75.8862 38 -76.0269 39 -75.6342 40 -75.9812 41 -76.0755 42 -76.0481 43 -75.5923 44 -76.0085 45 -76.1410 46 -75.9947 47 -76.4669 48 -75.6574 49 -75.8252 50 -76.0052 51 -75.9414 52 -76.4950 53 -75.9920 54 -76.0631 55 -76.0289 56 -76.0693 57 -76.1056 58 -76.0265 59 -76.1508 60 -75.9239 61 -75.8627 62 -76.3426 63 -75.6281 64 -76.2982 65 -76.0237 66 -76.6972 67 -76.5317 68 -76.2285 69 -75.9662 70 -76.3543 71 -76.0687 72 -76.1371 73 -75.9824 74 -76.3226 75 -76.0862 76 -76.5257 77 -76.1233 78 -76.1335 79 -75.4477 80 -75.9067 81 -75.9826 82 -76.4239 83 -76.5733 84 -76.0290 85 -76.0316 86 -76.7049 87 -76.0231 88 -76.3176 89 -76.0365 90 -76.2286 91 -75.9717 92 -75.7393 93 -76.0067 94 -76.0904 95 -76.0869 96 -76.2590 97 -76.0692 98 -76.1478 99 -75.7569 100 -75.6409 101 -76.1093 102 -38.9000 103 -40.7364 104 -39.0739 105 -40.6857 106 -39.0335 107 -40.7519 108 -38.9830 109 -40.7810 110 -40.2520 111 -40.1469 112 -40.3900 113 -40.0000 114 -39.9291 115 -39.9636 116 -40.7347 117 -40.4443 E-fermi : -2.2194 XC(G=0): -6.1482 alpha+bet : -5.8974 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.1918 2.00000 2 -21.7037 2.00000 3 -21.6165 2.00000 4 -21.5437 2.00000 5 -21.4959 2.00000 6 -21.3924 2.00000 7 -21.3909 2.00000 8 -21.3516 2.00000 9 -21.3400 2.00000 10 -21.3015 2.00000 11 -21.2961 2.00000 12 -21.2656 2.00000 13 -21.2192 2.00000 14 -21.1430 2.00000 15 -21.0945 2.00000 16 -20.9548 2.00000 17 -20.8968 2.00000 18 -20.8856 2.00000 19 -20.8602 2.00000 20 -20.8264 2.00000 21 -20.8100 2.00000 22 -20.8014 2.00000 23 -20.7838 2.00000 24 -20.6870 2.00000 25 -20.5885 2.00000 26 -20.5019 2.00000 27 -20.4304 2.00000 28 -20.4109 2.00000 29 -20.3495 2.00000 30 -20.3423 2.00000 31 -20.3278 2.00000 32 -20.3046 2.00000 33 -20.2493 2.00000 34 -20.1773 2.00000 35 -20.1524 2.00000 36 -20.1507 2.00000 37 -20.1004 2.00000 38 -20.0830 2.00000 39 -20.0727 2.00000 40 -20.0511 2.00000 41 -20.0190 2.00000 42 -19.9561 2.00000 43 -19.9311 2.00000 44 -19.8795 2.00000 45 -19.8613 2.00000 46 -19.8416 2.00000 47 -19.7976 2.00000 48 -19.7783 2.00000 49 -19.7712 2.00000 50 -19.7545 2.00000 51 -19.7345 2.00000 52 -19.7254 2.00000 53 -19.7231 2.00000 54 -19.7181 2.00000 55 -19.7117 2.00000 56 -19.6971 2.00000 57 -19.6878 2.00000 58 -19.6841 2.00000 59 -19.6726 2.00000 60 -19.6619 2.00000 61 -19.6467 2.00000 62 -19.6351 2.00000 63 -19.6113 2.00000 64 -19.5913 2.00000 65 -19.5644 2.00000 66 -19.5417 2.00000 67 -19.5412 2.00000 68 -19.5208 2.00000 69 -19.4864 2.00000 70 -19.3505 2.00000 71 -11.5461 2.00000 72 -11.1200 2.00000 73 -10.9907 2.00000 74 -10.7942 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3.59982 3.48316 -0.001895 0.095312 0.075759 5.80366 4.14238 10.80307 -0.165875 0.855568 -0.186848 8.20936 3.39079 5.37960 0.006161 0.056066 0.049454 8.12459 3.44512 12.56212 0.097870 0.007831 -0.016559 6.11699 6.61877 9.02632 -0.033074 -0.076152 0.116720 8.49158 5.89577 7.15046 0.060207 0.035489 0.114127 7.91155 6.40443 15.29712 -0.437799 -0.090122 0.279313 5.84218 8.47711 3.46119 0.042565 0.013830 0.141284 5.70641 9.01642 10.85556 0.429720 -0.693793 0.656057 8.30775 8.28976 5.30811 0.073898 -0.010346 -0.005268 8.14976 8.32875 12.77959 -0.006137 0.252731 -0.121833 9.38860 3.78113 15.24697 0.061737 -0.147055 0.024205 5.26830 2.18480 15.27303 -0.120651 0.395045 0.430690 5.77318 4.92412 16.85798 0.210216 -0.080906 -0.748603 0.65333 0.17188 2.42458 0.076555 0.001403 0.079050 0.74994 0.30361 10.27605 -0.117638 0.004927 -0.074920 2.89341 2.36961 6.29161 -0.002602 0.033660 -0.013415 2.95823 1.84265 12.95998 0.012035 0.103327 -0.195156 1.46045 2.64167 2.52413 0.018552 0.092521 -0.051958 1.47769 2.71859 9.72552 -0.024548 -0.154650 -0.084295 4.03057 4.79419 6.27937 0.014428 -0.102029 -0.065464 3.46684 4.29727 13.95400 -0.084684 0.086700 -0.060595 4.48867 3.03385 4.31613 0.039626 -0.025584 -0.027000 4.32554 3.67707 11.26406 -0.464992 -0.636084 1.279646 2.12600 4.26732 4.55778 -0.101765 0.026496 -0.069270 1.89176 3.96823 12.04169 0.033212 0.012832 0.147270 2.56083 0.70821 8.35057 0.061112 -0.007949 -0.061601 1.47856 0.70821 14.92499 -0.191256 0.031572 0.128325 0.09234 1.43359 7.87808 -0.060879 0.015544 -0.068024 8.73151 2.25363 15.42283 0.033076 -0.007386 -0.000069 0.45069 5.09392 2.57366 0.064080 0.027605 0.035082 0.64666 5.15975 10.10701 -0.269431 0.145410 -0.356229 2.96019 7.25541 6.28748 -0.006350 0.084818 -0.076018 3.66704 6.71798 13.17329 -0.060676 0.007647 -0.165490 1.57142 7.45479 2.50207 0.018361 -0.060396 -0.046676 1.35941 7.60751 9.65855 -0.028587 0.108467 0.024337 4.06550 9.69238 6.28906 0.025176 -0.064919 -0.040770 3.64051 9.21032 13.86330 0.080298 -0.179286 -0.138450 4.59993 7.91068 4.35144 0.060076 0.033123 -0.047686 4.24174 8.50351 11.33393 0.320109 0.164556 -0.330195 2.23129 9.13437 4.50555 -0.016081 -0.003560 -0.018503 1.77836 8.43172 12.17331 0.040470 0.019416 0.092344 2.65578 5.64968 8.40041 0.077906 0.025092 -0.102381 0.23574 6.28246 7.66394 -0.029539 0.046647 -0.091944 8.97386 5.25288 15.89471 0.209690 0.054064 0.147088 5.39286 9.64919 2.45196 0.055243 0.005083 0.020681 5.56414 0.80571 10.34677 0.088547 -0.048337 0.237236 7.92117 1.92295 6.01240 -0.021128 0.049037 -0.012954 7.62412 1.95452 13.03032 -0.080857 0.052222 -0.050503 6.29447 2.33133 2.54012 -0.006623 -0.036808 -0.045103 6.37552 3.18754 9.61375 0.067661 -0.065334 0.171081 8.52188 4.35878 6.64657 -0.016103 -0.128512 -0.111800 8.94689 4.18378 13.73131 -0.033918 -0.012947 -0.132455 9.45771 3.23266 4.35854 0.119518 0.007280 -0.090614 9.17844 3.20512 11.41567 1.125611 -0.318413 -1.758912 6.93539 3.97313 4.56129 -0.060390 0.000134 -0.043134 6.84067 4.25809 12.05621 -0.081162 0.030096 -0.056778 7.34988 0.97375 8.43341 -0.092847 0.026187 0.049238 6.48773 1.04229 15.29211 0.064876 -0.120649 0.041867 4.90850 1.83569 7.92020 0.048814 0.010392 0.046168 3.83826 1.45777 15.53239 0.023506 0.060269 0.149463 5.35614 4.78866 2.48025 0.046292 0.029065 -0.005346 5.68422 5.66589 10.26642 -0.187906 0.050118 -0.328022 8.00619 6.80270 5.89388 -0.034593 0.075474 -0.053179 8.05450 6.99138 13.74778 0.010635 0.019789 -0.053670 6.33458 7.19421 2.52223 0.012883 0.045478 -0.046335 6.27448 8.11851 9.63065 -0.012140 0.116761 -0.072914 8.62408 9.22829 6.60010 -0.004148 -0.053216 -0.052513 8.60823 9.53866 13.91900 -0.133951 -0.077878 0.064879 9.55504 8.15649 4.28762 0.082472 -0.021417 -0.016465 9.08290 8.09782 11.38952 -0.911989 0.227340 1.990679 7.03777 8.88650 4.49301 -0.131577 0.036896 -0.098271 6.71675 8.84287 12.16967 -0.084953 -0.007367 -0.062511 7.51958 6.08489 8.43223 -0.033232 -0.007848 -0.029870 6.44670 5.71339 15.53729 0.041805 -0.154737 0.346394 5.02470 6.66391 7.83341 -0.027166 0.022847 -0.089143 3.94728 5.95986 15.80740 0.331011 -0.760619 -1.527574 5.32860 3.42138 16.32184 0.195252 0.026565 0.115168 5.27882 2.67869 13.70013 -0.071957 0.111536 -0.079827 8.09829 7.61508 16.38873 0.242358 0.140353 0.057419 1.17450 3.57301 15.76057 -0.092611 0.043682 -0.018227 1.57669 6.31954 14.64956 -0.032405 0.024906 -0.082795 6.98990 4.53051 17.95393 -0.090649 -0.223230 -0.085293 4.77227 5.73121 17.93297 -0.527418 -0.105319 -1.583956 0.96103 1.11568 2.52083 -0.033253 -0.147056 -0.013330 1.90207 2.92574 1.70741 -0.005141 -0.031602 0.037660 0.89076 5.98822 2.57460 -0.012317 -0.037889 0.000900 2.00258 7.70348 1.66802 -0.024073 -0.009071 0.059301 5.72800 0.84158 2.53904 -0.003689 -0.043450 -0.024062 6.67070 2.59686 1.68494 -0.007064 -0.009068 0.029495 5.73064 5.71084 2.54542 -0.011373 -0.077110 -0.000898 6.72419 7.44694 1.66909 0.003146 -0.024076 0.040344 5.97070 2.23210 13.16469 0.039288 -0.023554 -0.059673 0.79419 0.15547 14.49842 0.010033 0.007243 -0.012595 7.49293 8.36792 16.28980 0.002749 0.057554 0.049520 1.43745 2.62747 15.78872 -0.028896 0.077794 -0.009459 1.08526 5.99837 15.42845 0.043476 -0.003432 -0.022997 7.74956 5.13323 17.98334 0.298638 0.151075 -0.028340 5.09170 5.71254 18.81454 0.751598 -0.140218 1.808904 3.64821 6.39438 16.59345 -0.595033 0.689439 1.031633 ----------------------------------------------------------------------------------- total drift: 0.044273 0.022019 0.080806 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.2763181766 eV energy without entropy= -846.3823258962 energy(sigma->0) = -846.31165408 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.994 0.511 2.138 4 0.627 0.982 0.503 2.112 5 0.623 0.995 0.529 2.148 6 0.619 0.975 0.509 2.103 7 0.606 0.926 0.470 2.002 8 0.620 0.983 0.518 2.121 9 0.619 0.979 0.513 2.111 10 0.629 0.988 0.504 2.122 11 0.626 0.982 0.505 2.113 12 0.620 0.984 0.518 2.122 13 0.619 0.974 0.508 2.101 14 0.626 0.994 0.523 2.144 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.948 0.473 2.041 18 0.629 0.983 0.501 2.113 19 0.623 0.987 0.518 2.128 20 0.617 0.981 0.520 2.118 21 0.637 1.033 0.558 2.228 22 0.619 0.989 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.938 0.463 2.020 25 0.629 0.982 0.500 2.111 26 0.615 0.964 0.500 2.080 27 0.617 0.980 0.518 2.115 28 0.598 0.885 0.426 1.910 29 0.623 0.958 0.476 2.057 30 0.622 0.967 0.489 2.078 31 0.604 0.900 0.433 1.937 32 1.238 2.986 0.009 4.233 33 1.232 2.998 0.005 4.235 34 1.235 2.988 0.006 4.228 35 1.236 2.957 0.006 4.199 36 1.239 2.976 0.010 4.225 37 1.234 2.999 0.006 4.238 38 1.232 2.996 0.005 4.234 39 1.237 3.001 0.006 4.244 40 1.234 2.993 0.006 4.233 41 1.234 2.974 0.005 4.214 42 1.234 2.994 0.005 4.233 43 1.237 2.988 0.006 4.231 44 1.235 2.991 0.006 4.232 45 1.238 2.970 0.010 4.218 46 1.230 3.006 0.005 4.241 47 1.236 2.962 0.006 4.204 48 1.240 2.987 0.009 4.237 49 1.232 2.992 0.005 4.229 50 1.235 2.989 0.006 4.230 51 1.238 2.992 0.006 4.237 52 1.238 2.976 0.010 4.224 53 1.233 3.002 0.005 4.239 54 1.233 2.994 0.005 4.232 55 1.241 2.983 0.007 4.231 56 1.235 2.996 0.006 4.237 57 1.232 3.003 0.005 4.240 58 1.234 2.997 0.005 4.236 59 1.233 2.995 0.005 4.234 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.240 2.958 0.006 4.203 63 1.240 2.984 0.009 4.233 64 1.235 2.992 0.006 4.232 65 1.234 3.000 0.006 4.239 66 1.242 2.990 0.007 4.239 67 1.238 2.975 0.010 4.223 68 1.236 2.988 0.006 4.230 69 1.233 3.003 0.005 4.241 70 1.242 2.998 0.007 4.246 71 1.230 3.012 0.005 4.247 72 1.233 3.019 0.006 4.257 73 1.232 2.998 0.005 4.236 74 1.237 2.997 0.006 4.241 75 1.232 3.005 0.005 4.242 76 1.240 2.955 0.006 4.201 77 1.231 3.005 0.005 4.241 78 1.243 2.977 0.008 4.228 79 1.238 2.981 0.009 4.228 80 1.234 3.001 0.005 4.240 81 1.235 2.997 0.006 4.238 82 1.228 2.966 0.004 4.199 83 1.239 2.975 0.010 4.223 84 1.233 2.998 0.006 4.237 85 1.232 3.001 0.005 4.238 86 1.233 2.943 0.005 4.181 87 1.229 3.019 0.004 4.252 88 1.238 2.954 0.006 4.198 89 1.233 3.000 0.005 4.238 90 1.229 2.978 0.004 4.211 91 1.231 3.009 0.005 4.245 92 1.239 2.963 0.006 4.208 93 1.230 3.008 0.005 4.243 94 1.238 3.002 0.010 4.250 95 1.226 2.987 0.004 4.217 96 1.246 2.978 0.011 4.235 97 1.244 2.956 0.011 4.211 98 1.245 2.954 0.011 4.211 99 1.242 2.964 0.010 4.217 100 1.246 2.909 0.010 4.166 101 1.247 2.961 0.012 4.219 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.144 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.148 0.006 0.000 0.155 111 0.148 0.006 0.000 0.154 112 0.153 0.006 0.000 0.159 113 0.147 0.006 0.000 0.153 114 0.150 0.006 0.000 0.157 115 0.154 0.006 0.000 0.160 116 0.165 0.007 0.001 0.173 117 0.157 0.007 0.001 0.164 -------------------------------------------------- tot 108.12 239.30 16.08 363.50 total amount of memory used by VASP MPI-rank0 426138. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12072. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1247.088 User time (sec): 918.365 System time (sec): 328.723 Elapsed time (sec): 1248.881 Maximum memory used (kb): 958148. Average memory used (kb): N/A Minor page faults: 451486 Major page faults: 0 Voluntary context switches: 52652