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 2025.07.02 04:35:10 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 0.302 0.089 0.609- 55 1.63 45 1.63 35 1.64 78 1.65 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 1.59 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 0.342 0.348 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 0.316 0.594 0.613- 39 1.61 99 1.63 51 1.64 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 0.340 0.842 0.539- 57 1.61 51 1.61 55 1.63 59 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 0.809 0.125 0.618- 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 74 1.63 68 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 1.57 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 0.813 0.662 0.654- 92 1.63 97 1.65 82 1.67 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 1.66 27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.836 0.857 0.546- 90 1.63 82 1.66 88 1.70 86 1.73 29 0.963 0.390 0.651- 98 1.63 70 1.63 62 1.67 47 1.68 30 0.538 0.226 0.653- 95 1.61 78 1.63 96 1.65 76 1.67 31 0.597 0.504 0.719- 95 1.64 92 1.66 101 1.67 100 1.69 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 0.186 0.552- 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 0.351 0.439 0.595- 10 1.61 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 0.405 0.514- 5 1.59 7 1.64 44 0.263 0.073 0.356- 1 1.63 2 1.63 45 0.149 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 0.233 0.659- 17 1.65 29 1.68 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 0.371 0.687 0.560- 14 1.61 10 1.64 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 0.944 0.592- 3 1.63 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 0.182 0.869 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 0.924 0.543 0.679- 29 1.67 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 0.780 0.203 0.557- 21 1.64 17 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 0.917 0.431 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 1.57 5 1.63 73 0.712 0.408 0.195- 20 1.62 18 1.63 74 0.702 0.438 0.514- 21 1.60 19 1.63 75 0.754 0.100 0.360- 15 1.62 16 1.62 76 0.663 0.109 0.653- 17 1.65 30 1.67 77 0.504 0.188 0.338- 15 1.62 2 1.62 78 0.390 0.153 0.662- 30 1.63 3 1.65 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 0.826 0.720 0.587- 28 1.66 24 1.67 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 0.880 0.980 0.595- 17 1.66 28 1.73 87 0.981 0.837 0.183- 27 1.62 11 1.62 88 0.932 0.831 0.486- 12 1.63 28 1.70 89 0.722 0.912 0.192- 27 1.62 25 1.63 90 0.689 0.908 0.519- 28 1.63 26 1.66 91 0.772 0.624 0.360- 22 1.61 23 1.62 92 0.664 0.591 0.665- 24 1.63 31 1.66 93 0.516 0.684 0.334- 22 1.62 9 1.62 94 0.405 0.606 0.673- 117 0.97 10 1.64 95 0.551 0.350 0.698- 30 1.61 31 1.64 96 0.539 0.278 0.585- 110 0.98 30 1.65 97 0.839 0.787 0.700- 112 0.97 24 1.65 98 0.120 0.370 0.673- 113 0.98 29 1.63 99 0.161 0.651 0.625- 114 0.97 10 1.63 100 0.725 0.467 0.765- 115 0.97 31 1.69 101 0.490 0.579 0.765- 116 0.98 31 1.67 102 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 0.611 0.232 0.563- 96 0.98 111 0.079 0.015 0.619- 45 0.98 112 0.775 0.863 0.698- 97 0.97 113 0.149 0.274 0.674- 98 0.98 114 0.112 0.616 0.658- 99 0.97 115 0.804 0.529 0.764- 100 0.97 116 0.531 0.582 0.803- 101 0.98 117 0.370 0.653 0.706- 94 0.97 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 0.301923980 0.088775370 0.608873480 0.096004230 0.397925680 0.149815050 0.089000070 0.382379780 0.462705950 0.347043490 0.371267680 0.228768240 0.342431090 0.347548780 0.536636350 0.124430330 0.631606670 0.382112690 0.375187010 0.624676660 0.306800810 0.315963370 0.594179810 0.613447760 0.109090890 0.896440360 0.146722060 0.083862180 0.876411890 0.463702690 0.355194920 0.872171410 0.228633580 0.340480140 0.841617660 0.538739560 0.620370310 0.173617620 0.386868490 0.865041150 0.099330540 0.308339930 0.808756660 0.125384850 0.618127270 0.592240810 0.369427990 0.148677110 0.595593870 0.425107410 0.461124310 0.842476520 0.347975970 0.229625940 0.833685510 0.354207830 0.536072730 0.627749010 0.679243450 0.385284490 0.871438600 0.605047320 0.305213990 0.813315140 0.661794930 0.654039740 0.599547400 0.869953600 0.147739500 0.585614060 0.925299620 0.463364780 0.852574110 0.850727590 0.226574330 0.835509580 0.856528370 0.545560130 0.963147680 0.390328780 0.650926100 0.537946720 0.226340700 0.652690610 0.596853690 0.504148980 0.719043540 0.067046850 0.017639020 0.103492190 0.076961420 0.031157740 0.438628490 0.296933040 0.243178980 0.268554530 0.303603510 0.185896220 0.551509410 0.149876740 0.271098260 0.107741380 0.151646480 0.278991870 0.415129530 0.413633060 0.491998390 0.268031950 0.350711320 0.438826060 0.594837280 0.460644810 0.311345100 0.184231860 0.443904030 0.377355710 0.480801150 0.218178070 0.437929030 0.194546860 0.193874010 0.405470390 0.513979840 0.262802610 0.072679470 0.356440280 0.149298740 0.072805290 0.636742000 0.009476160 0.147120430 0.336272340 0.896128970 0.233133200 0.658749860 0.046251230 0.522757600 0.109855400 0.066362640 0.529513550 0.431412990 0.303785920 0.744578170 0.268378070 0.371387370 0.687239200 0.560106770 0.161264910 0.765039570 0.106799920 0.139507900 0.780711860 0.412271060 0.417217450 0.994669700 0.268445630 0.373717430 0.943667280 0.592055960 0.472062530 0.811824980 0.185739460 0.435303740 0.872663410 0.483783860 0.228983730 0.937404740 0.192317520 0.181868950 0.869056300 0.519841620 0.272546440 0.579792210 0.358567760 0.024192790 0.644730000 0.327131680 0.923806580 0.543242700 0.678679580 0.553436000 0.990237700 0.104660880 0.571013320 0.082684920 0.441647420 0.812901370 0.197340870 0.256636420 0.780046070 0.202909010 0.556931190 0.645962970 0.239250630 0.108424000 0.654280170 0.327117700 0.410358680 0.874548190 0.447314850 0.283705700 0.917262400 0.430653520 0.586121660 0.970587300 0.331748480 0.186042480 0.941926720 0.328921910 0.487272850 0.711736260 0.407738150 0.194696580 0.701997610 0.437732530 0.514398250 0.754273190 0.099930330 0.359976310 0.663295540 0.108931770 0.653468140 0.503729170 0.188385610 0.338070050 0.389860370 0.153277540 0.662478250 0.549668410 0.491430750 0.105868170 0.583337230 0.581455360 0.438217320 0.821626080 0.698119510 0.251577470 0.826288070 0.720007940 0.587414660 0.650078860 0.738298310 0.107660150 0.643911890 0.833153290 0.411079860 0.885036570 0.947042590 0.281722130 0.879511920 0.980039340 0.595107080 0.980575050 0.837050610 0.183015100 0.932122710 0.831030040 0.486156630 0.722243160 0.911967440 0.191782260 0.688699870 0.907810760 0.519356900 0.771688900 0.624455430 0.359925960 0.664214540 0.591263920 0.665066500 0.515654500 0.683876040 0.334365410 0.404712590 0.606270790 0.672635720 0.551381090 0.350362630 0.697586910 0.539193250 0.277822660 0.585415610 0.839342880 0.786763780 0.700008930 0.120130350 0.370289700 0.672886040 0.160576490 0.650650220 0.625044870 0.725418000 0.467220740 0.764889210 0.489899700 0.578688030 0.765411690 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 0.610845340 0.232195710 0.562689490 0.078795680 0.015476440 0.618994710 0.775208620 0.863003190 0.698273460 0.148813530 0.274050350 0.674123940 0.112320410 0.615711800 0.658406260 0.804111100 0.528766750 0.763848840 0.531442830 0.581572590 0.803481190 0.369516910 0.653340620 0.706059800 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 0.30192398 0.08877537 0.60887348 0.09600423 0.39792568 0.14981505 0.08900007 0.38237978 0.46270595 0.34704349 0.37126768 0.22876824 0.34243109 0.34754878 0.53663635 0.12443033 0.63160667 0.38211269 0.37518701 0.62467666 0.30680081 0.31596337 0.59417981 0.61344776 0.10909089 0.89644036 0.14672206 0.08386218 0.87641189 0.46370269 0.35519492 0.87217141 0.22863358 0.34048014 0.84161766 0.53873956 0.62037031 0.17361762 0.38686849 0.86504115 0.09933054 0.30833993 0.80875666 0.12538485 0.61812727 0.59224081 0.36942799 0.14867711 0.59559387 0.42510741 0.46112431 0.84247652 0.34797597 0.22962594 0.83368551 0.35420783 0.53607273 0.62774901 0.67924345 0.38528449 0.87143860 0.60504732 0.30521399 0.81331514 0.66179493 0.65403974 0.59954740 0.86995360 0.14773950 0.58561406 0.92529962 0.46336478 0.85257411 0.85072759 0.22657433 0.83550958 0.85652837 0.54556013 0.96314768 0.39032878 0.65092610 0.53794672 0.22634070 0.65269061 0.59685369 0.50414898 0.71904354 0.06704685 0.01763902 0.10349219 0.07696142 0.03115774 0.43862849 0.29693304 0.24317898 0.26855453 0.30360351 0.18589622 0.55150941 0.14987674 0.27109826 0.10774138 0.15164648 0.27899187 0.41512953 0.41363306 0.49199839 0.26803195 0.35071132 0.43882606 0.59483728 0.46064481 0.31134510 0.18423186 0.44390403 0.37735571 0.48080115 0.21817807 0.43792903 0.19454686 0.19387401 0.40547039 0.51397984 0.26280261 0.07267947 0.35644028 0.14929874 0.07280529 0.63674200 0.00947616 0.14712043 0.33627234 0.89612897 0.23313320 0.65874986 0.04625123 0.52275760 0.10985540 0.06636264 0.52951355 0.43141299 0.30378592 0.74457817 0.26837807 0.37138737 0.68723920 0.56010677 0.16126491 0.76503957 0.10679992 0.13950790 0.78071186 0.41227106 0.41721745 0.99466970 0.26844563 0.37371743 0.94366728 0.59205596 0.47206253 0.81182498 0.18573946 0.43530374 0.87266341 0.48378386 0.22898373 0.93740474 0.19231752 0.18186895 0.86905630 0.51984162 0.27254644 0.57979221 0.35856776 0.02419279 0.64473000 0.32713168 0.92380658 0.54324270 0.67867958 0.55343600 0.99023770 0.10466088 0.57101332 0.08268492 0.44164742 0.81290137 0.19734087 0.25663642 0.78004607 0.20290901 0.55693119 0.64596297 0.23925063 0.10842400 0.65428017 0.32711770 0.41035868 0.87454819 0.44731485 0.28370570 0.91726240 0.43065352 0.58612166 0.97058730 0.33174848 0.18604248 0.94192672 0.32892191 0.48727285 0.71173626 0.40773815 0.19469658 0.70199761 0.43773253 0.51439825 0.75427319 0.09993033 0.35997631 0.66329554 0.10893177 0.65346814 0.50372917 0.18838561 0.33807005 0.38986037 0.15327754 0.66247825 0.54966841 0.49143075 0.10586817 0.58333723 0.58145536 0.43821732 0.82162608 0.69811951 0.25157747 0.82628807 0.72000794 0.58741466 0.65007886 0.73829831 0.10766015 0.64391189 0.83315329 0.41107986 0.88503657 0.94704259 0.28172213 0.87951192 0.98003934 0.59510708 0.98057505 0.83705061 0.18301510 0.93212271 0.83103004 0.48615663 0.72224316 0.91196744 0.19178226 0.68869987 0.90781076 0.51935690 0.77168890 0.62445543 0.35992596 0.66421454 0.59126392 0.66506650 0.51565450 0.68387604 0.33436541 0.40471259 0.60627079 0.67263572 0.55138109 0.35036263 0.69758691 0.53919325 0.27782266 0.58541561 0.83934288 0.78676378 0.70000893 0.12013035 0.37028970 0.67288604 0.16057649 0.65065022 0.62504487 0.72541800 0.46722074 0.76488921 0.48989970 0.57868803 0.76541169 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 0.61084534 0.23219571 0.56268949 0.07879568 0.01547644 0.61899471 0.77520862 0.86300319 0.69827346 0.14881353 0.27405035 0.67412394 0.11232041 0.61571180 0.65840626 0.80411110 0.52876675 0.76384884 0.53144283 0.58157259 0.80348119 0.36951691 0.65334062 0.70605980 position of ions in cartesian coordinates (Angst): 1.20464175 1.27146041 9.04670546 3.59852057 1.21200593 7.19909882 2.94204388 0.86505561 14.26449305 0.93549594 3.87751516 3.50981905 0.86724516 3.72603094 10.84012693 3.38170282 3.61775108 5.35950912 3.33675812 3.38662653 12.57214468 1.21248895 6.15457751 8.95201383 3.65594229 6.08704927 7.18763120 3.07884819 5.78987821 14.37165782 1.06301654 8.73520173 3.43735747 0.81717992 8.54003791 10.86347824 3.46113296 8.49871731 5.35635435 3.31774744 8.20099180 12.62141802 6.04508682 1.69178565 9.06343119 8.42923778 0.96790857 7.22368921 7.88078370 1.22179010 14.48128788 5.77098397 3.59982455 3.48315976 5.80365726 4.14238264 10.80307277 8.20936080 3.39078920 5.37960304 8.12369839 3.45151444 12.55894038 6.11698723 6.61876553 9.02632174 8.49157658 5.89577470 7.15045569 7.92520299 6.44874157 15.32263374 5.84218172 8.47710626 3.46119373 5.70641080 9.01641559 10.85556179 8.30775495 8.28976187 5.30811090 8.14147271 8.34628653 12.78120815 9.38521920 3.80348854 15.24968837 5.24192498 2.20553621 15.29102675 5.81593335 4.91258899 16.84552196 0.65332596 0.17188026 2.42458191 0.74993670 0.30361099 10.27604790 2.89341056 2.36961380 6.29160959 2.95840975 1.81143225 12.92058597 1.46044692 2.64166820 2.52413057 1.47769183 2.71858606 9.72552179 4.03057290 4.79418975 6.27936675 3.41744333 4.27606155 13.93565745 4.48867043 3.03384628 4.31612506 4.32554292 3.67707479 11.26405549 2.12599693 4.26732061 4.55778158 1.88917039 3.95103323 12.04135522 2.56083273 0.70821201 8.35056882 1.45481470 0.70943804 14.91738782 0.09233874 1.43358855 7.87808077 8.73216744 2.27172450 15.43298092 0.45068679 5.09391734 2.57365716 0.64665880 5.15974948 10.10700548 2.96018722 7.25540795 6.28747554 3.61891738 6.69667868 13.12200217 1.57141689 7.45479038 2.50207435 1.35940962 7.60750619 9.65855447 4.06550034 9.69237985 6.28905832 3.64162223 9.19539595 13.87049757 4.59992835 7.91068239 4.35144463 4.24173894 8.50351152 11.33393346 2.23129074 9.13437176 4.50555332 1.77218925 8.46836269 12.17868312 2.65577973 5.64968083 8.40041074 0.23574229 6.28245543 7.66393632 9.00186693 5.29353071 15.89988802 5.39285748 9.64919302 2.45196161 5.56413651 0.80570832 10.34677443 7.92117108 1.92295259 6.01239592 7.60101852 1.97721032 13.04760570 6.29446989 2.33133470 2.54012278 6.37551535 3.18753955 9.61375184 8.52187742 4.35877904 6.64656635 8.93809835 4.19642571 13.73147069 9.45771324 3.23266335 4.35854369 9.17843538 3.20512035 11.41567240 6.93538587 3.97313101 4.56128917 6.84048935 4.26540585 12.05115759 7.34987933 0.97375311 8.43340980 6.46336400 1.06146603 15.30924247 4.90849823 1.83568967 7.92019695 3.79892420 1.49358540 15.52032845 5.35614488 4.78865849 2.48024561 5.68422464 5.66588709 10.26641514 8.00618744 6.80269990 5.89387646 8.05161537 7.01598777 13.76176268 6.33457644 7.19421499 2.52222754 6.27448351 8.11851227 9.63064741 8.62407955 9.22828605 6.60009591 8.57024559 9.54981694 13.94197824 9.55503707 8.15648900 4.28761920 9.08290197 8.09782264 11.38952196 7.03776847 8.88650256 4.49301342 6.71091192 8.84599854 12.16732726 7.51958358 6.08489354 8.43223021 6.47231903 5.76146484 15.58096514 5.02470246 6.66390697 7.83340583 3.94364898 5.90769658 15.75829440 5.37283378 3.41404558 16.34284290 5.25407157 2.70719290 13.71492958 8.17882561 7.66647804 16.39958521 1.17058857 3.60822133 15.76415882 1.56470870 6.34014395 14.64335120 7.06870513 4.55274840 17.91957965 4.77373944 5.63892134 17.93182014 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 5.95227246 2.26258930 13.18250931 0.76781032 0.15080738 14.50160999 7.55388086 8.40937924 16.35892717 1.45008666 2.67043431 15.79315995 1.09448602 5.99969281 15.42493117 7.83551587 5.15247242 17.89520619 5.17854900 5.66702942 18.82370021 3.60069102 6.36636007 16.54134306 -------------------------------------------------------------------------------------------------------- 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 426135. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12069. 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) : 0.4237483E+04 (-0.2386278E+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 = 46036.55065623 -Hartree energ DENC = -76143.90219117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.03041256 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.01810820 eigenvalues EBANDS = -1928.23783830 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4237.48284753 eV energy without entropy = 4237.50095573 energy(sigma->0) = 4237.48888360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3375 total energy-change (2. order) :-0.4666410E+04 (-0.4568429E+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 = 46036.55065623 -Hartree energ DENC = -76143.90219117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.03041256 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01428631 eigenvalues EBANDS = -6594.67986121 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.92678087 eV energy without entropy = -428.94106718 energy(sigma->0) = -428.93154297 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5138479E+03 (-0.5116316E+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 = 46036.55065623 -Hartree energ DENC = -76143.90219117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.03041256 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.04611676 eigenvalues EBANDS = -7108.55955837 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.77464759 eV energy without entropy = -942.82076434 energy(sigma->0) = -942.79001984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1224311E+02 (-0.1219846E+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 = 46036.55065623 -Hartree energ DENC = -76143.90219117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.03041256 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.04981565 eigenvalues EBANDS = -7120.80636554 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.01775586 eV energy without entropy = -955.06757151 energy(sigma->0) = -955.03436108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.3949423E+00 (-0.3944138E+00) number of electron 560.0000036 magnetization augmentation part 51.8888742 magnetization Broyden mixing: rms(total) = 0.81178E+01 rms(broyden)= 0.81122E+01 rms(prec ) = 0.84298E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -76143.90219117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.03041256 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.04881863 eigenvalues EBANDS = -7121.20031078 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.41269812 eV energy without entropy = -955.46151676 energy(sigma->0) = -955.42897100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1080573E+03 (-0.4705204E+02) number of electron 560.0000031 magnetization augmentation part 42.2496855 magnetization Broyden mixing: rms(total) = 0.37578E+01 rms(broyden)= 0.37555E+01 rms(prec ) = 0.37911E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1342 1.1342 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -77462.46438824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.85059540 PAW double counting = 45865.85991963 -45469.21642033 entropy T*S EENTRO = 0.11687864 eigenvalues EBANDS = -5754.76980537 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.35539304 eV energy without entropy = -847.47227169 energy(sigma->0) = -847.39435259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4498684E+00 (-0.1446659E+01) number of electron 560.0000033 magnetization augmentation part 41.5649148 magnetization Broyden mixing: rms(total) = 0.14626E+01 rms(broyden)= 0.14624E+01 rms(prec ) = 0.14922E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2752 1.2752 1.2752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -77684.83762048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.96816961 PAW double counting = 65458.33102158 -65061.36947538 entropy T*S EENTRO = 0.09197164 eigenvalues EBANDS = -5543.35741888 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.90552469 eV energy without entropy = -846.99749633 energy(sigma->0) = -846.93618190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3435 total energy-change (2. order) : 0.3523275E+00 (-0.1540581E+00) number of electron 560.0000033 magnetization augmentation part 41.7766578 magnetization Broyden mixing: rms(total) = 0.61738E+00 rms(broyden)= 0.61733E+00 rms(prec ) = 0.63546E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5032 1.0647 1.0647 2.3802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -77790.39093164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.91532974 PAW double counting = 75362.20835692 -74965.29094905 entropy T*S EENTRO = 0.01362131 eigenvalues EBANDS = -5441.27645166 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55319716 eV energy without entropy = -846.56681846 energy(sigma->0) = -846.55773759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.7589294E-01 (-0.5891967E-01) number of electron 560.0000033 magnetization augmentation part 41.7162565 magnetization Broyden mixing: rms(total) = 0.10888E+00 rms(broyden)= 0.10883E+00 rms(prec ) = 0.12210E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4480 2.4916 1.2603 0.9743 1.0659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -77911.20596556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.31974199 PAW double counting = 82852.58700215 -82456.19549374 entropy T*S EENTRO = 0.01248936 eigenvalues EBANDS = -5325.26290563 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47730422 eV energy without entropy = -846.48979357 energy(sigma->0) = -846.48146733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.7860770E-02 (-0.1233687E-01) number of electron 560.0000033 magnetization augmentation part 41.6683667 magnetization Broyden mixing: rms(total) = 0.74211E-01 rms(broyden)= 0.74164E-01 rms(prec ) = 0.84680E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3873 2.5468 1.4224 1.0299 0.9687 0.9687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -77944.57716072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.31559489 PAW double counting = 82987.41136490 -82591.03403310 entropy T*S EENTRO = 0.01903363 eigenvalues EBANDS = -5292.87207027 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46944345 eV energy without entropy = -846.48847708 energy(sigma->0) = -846.47578799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.9392693E-02 (-0.2204509E-02) number of electron 560.0000033 magnetization augmentation part 41.6821393 magnetization Broyden mixing: rms(total) = 0.49424E-01 rms(broyden)= 0.49345E-01 rms(prec ) = 0.61921E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3902 2.4648 1.9484 1.0022 1.0022 0.9619 0.9619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -77960.75595727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.47808112 PAW double counting = 82777.03505078 -82380.56435703 entropy T*S EENTRO = 0.02859499 eigenvalues EBANDS = -5276.94929057 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46005075 eV energy without entropy = -846.48864574 energy(sigma->0) = -846.46958242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 4281 total energy-change (2. order) : 0.7136287E-02 (-0.1961343E-02) number of electron 560.0000031 magnetization augmentation part 41.6729001 magnetization Broyden mixing: rms(total) = 0.84252E-01 rms(broyden)= 0.83820E-01 rms(prec ) = 0.95919E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2727 2.4667 2.1523 1.0166 1.0166 1.0076 1.0076 0.2413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -77977.69659780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.59882027 PAW double counting = 82470.74238267 -82074.23242359 entropy T*S EENTRO = 0.05372345 eigenvalues EBANDS = -5260.18664667 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45291447 eV energy without entropy = -846.50663791 energy(sigma->0) = -846.47082228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3372 total energy-change (2. order) : 0.9938765E-02 (-0.8619057E-03) number of electron 560.0000031 magnetization augmentation part 41.6722074 magnetization Broyden mixing: rms(total) = 0.40477E-01 rms(broyden)= 0.40237E-01 rms(prec ) = 0.53040E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1396 2.4258 2.2710 1.0199 1.0199 0.9916 0.9916 0.1986 0.1986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -77984.55566630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.67835093 PAW double counting = 82380.41083300 -81983.88034596 entropy T*S EENTRO = 0.06252065 eigenvalues EBANDS = -5253.42649525 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44297570 eV energy without entropy = -846.50549635 energy(sigma->0) = -846.46381592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) : 0.1640140E-02 (-0.2337252E-03) number of electron 560.0000031 magnetization augmentation part 41.6720157 magnetization Broyden mixing: rms(total) = 0.48581E-01 rms(broyden)= 0.48545E-01 rms(prec ) = 0.63001E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0657 2.4660 2.2152 1.0107 1.0107 0.9933 0.9933 0.3734 0.2858 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -77986.23639068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.68584129 PAW double counting = 82358.31374075 -81961.77691317 entropy T*S EENTRO = 0.07314916 eigenvalues EBANDS = -5251.76859014 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44133556 eV energy without entropy = -846.51448472 energy(sigma->0) = -846.46571861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1379154E-02 (-0.1872160E-04) number of electron 560.0000031 magnetization augmentation part 41.6728351 magnetization Broyden mixing: rms(total) = 0.42124E-01 rms(broyden)= 0.42113E-01 rms(prec ) = 0.54337E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1240 2.4829 2.3675 1.0868 1.0868 1.0306 1.0306 0.7105 0.7105 0.4890 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -77987.34836223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.68941486 PAW double counting = 82362.45268106 -81965.91216633 entropy T*S EENTRO = 0.06424633 eigenvalues EBANDS = -5250.65635563 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44271471 eV energy without entropy = -846.50696104 energy(sigma->0) = -846.46413016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1397642E-02 (-0.1909254E-03) number of electron 560.0000032 magnetization augmentation part 41.6725400 magnetization Broyden mixing: rms(total) = 0.35758E-01 rms(broyden)= 0.35699E-01 rms(prec ) = 0.44333E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1763 2.8436 2.4835 1.0724 1.0724 1.1453 1.1453 0.9197 0.7399 0.7399 0.5291 0.2484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -77999.33947647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75429205 PAW double counting = 82310.90593073 -81914.33873948 entropy T*S EENTRO = 0.05248048 eigenvalues EBANDS = -5238.74642689 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44411236 eV energy without entropy = -846.49659283 energy(sigma->0) = -846.46160585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3345 total energy-change (2. order) :-0.2811643E-02 (-0.4023608E-03) number of electron 560.0000032 magnetization augmentation part 41.6770522 magnetization Broyden mixing: rms(total) = 0.26604E-01 rms(broyden)= 0.26555E-01 rms(prec ) = 0.32114E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2273 3.0461 2.5405 0.5344 1.4060 1.4060 1.1044 1.1044 0.8291 0.8291 0.8397 0.8397 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78014.06100391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80650416 PAW double counting = 82255.39793950 -81858.79553117 entropy T*S EENTRO = 0.04292428 eigenvalues EBANDS = -5224.10558408 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44692400 eV energy without entropy = -846.48984828 energy(sigma->0) = -846.46123209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3300 total energy-change (2. order) :-0.4486077E-02 (-0.1447938E-03) number of electron 560.0000032 magnetization augmentation part 41.6755874 magnetization Broyden mixing: rms(total) = 0.18874E-01 rms(broyden)= 0.18830E-01 rms(prec ) = 0.22591E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3075 3.5660 2.5334 0.5357 1.7100 1.7100 1.1346 1.1346 1.0212 1.0212 0.9179 0.7326 0.7326 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78024.16552653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84863173 PAW double counting = 82264.53126099 -81867.93070218 entropy T*S EENTRO = 0.03779874 eigenvalues EBANDS = -5214.04070006 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45141008 eV energy without entropy = -846.48920882 energy(sigma->0) = -846.46400966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3588 total energy-change (2. order) :-0.5732425E-02 (-0.1566679E-03) number of electron 560.0000032 magnetization augmentation part 41.6746936 magnetization Broyden mixing: rms(total) = 0.18336E-01 rms(broyden)= 0.18253E-01 rms(prec ) = 0.21256E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3005 3.7665 2.5457 0.5359 1.6225 1.6225 1.2298 1.2298 1.1378 1.1378 0.7590 0.7590 0.8951 0.7172 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78033.11161780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87252169 PAW double counting = 82303.44006960 -81906.84142180 entropy T*S EENTRO = 0.03456460 eigenvalues EBANDS = -5205.11908602 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45714250 eV energy without entropy = -846.49170710 energy(sigma->0) = -846.46866403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) :-0.3811605E-02 (-0.4195315E-03) number of electron 560.0000032 magnetization augmentation part 41.6758773 magnetization Broyden mixing: rms(total) = 0.19807E-01 rms(broyden)= 0.19792E-01 rms(prec ) = 0.23454E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2168 3.7618 2.5462 0.5359 1.6425 1.6425 1.2163 1.2163 1.1389 1.1389 0.8935 0.7574 0.7574 0.7077 0.2480 0.0484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78036.59177650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87085627 PAW double counting = 82311.45738502 -81914.85910090 entropy T*S EENTRO = 0.03301540 eigenvalues EBANDS = -5201.63916062 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46095411 eV energy without entropy = -846.49396950 energy(sigma->0) = -846.47195924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.6269807E-03 (-0.2197479E-03) number of electron 560.0000032 magnetization augmentation part 41.6753188 magnetization Broyden mixing: rms(total) = 0.21834E-01 rms(broyden)= 0.21832E-01 rms(prec ) = 0.25490E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1975 3.8398 2.5594 0.5360 1.4295 1.4295 1.4458 1.4458 1.1186 1.1186 0.7678 0.7678 0.8650 0.8650 0.2480 0.3620 0.3620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78036.75556187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87240677 PAW double counting = 82310.03604003 -81913.43853956 entropy T*S EENTRO = 0.03268096 eigenvalues EBANDS = -5201.47643464 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46158109 eV energy without entropy = -846.49426205 energy(sigma->0) = -846.47247474 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1404524E-03 (-0.6682148E-05) number of electron 560.0000032 magnetization augmentation part 41.6757532 magnetization Broyden mixing: rms(total) = 0.22026E-01 rms(broyden)= 0.22026E-01 rms(prec ) = 0.25748E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2087 3.8225 2.5442 0.6911 0.5362 1.5254 1.5254 1.3620 1.3620 1.1106 1.1106 0.8719 0.8719 0.7621 0.7621 0.7212 0.7212 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78036.99367805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86951441 PAW double counting = 82312.63659420 -81916.03670782 entropy T*S EENTRO = 0.03266585 eigenvalues EBANDS = -5201.23793735 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46172154 eV energy without entropy = -846.49438739 energy(sigma->0) = -846.47261016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1478060E-03 (-0.1283589E-04) number of electron 560.0000032 magnetization augmentation part 41.6757360 magnetization Broyden mixing: rms(total) = 0.24297E-01 rms(broyden)= 0.24296E-01 rms(prec ) = 0.27950E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1495 3.8389 2.5437 1.5126 1.5126 1.3860 1.3860 1.1067 1.1067 0.8730 0.8730 0.7617 0.7617 0.6935 0.6935 0.5359 0.2480 0.4292 0.4292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78036.90538304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86952578 PAW double counting = 82306.24501179 -81909.64869028 entropy T*S EENTRO = 0.03268691 eigenvalues EBANDS = -5201.32284774 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46186934 eV energy without entropy = -846.49455626 energy(sigma->0) = -846.47276498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.4913920E-03 (-0.2675696E-04) number of electron 560.0000032 magnetization augmentation part 41.6758625 magnetization Broyden mixing: rms(total) = 0.21549E-01 rms(broyden)= 0.21548E-01 rms(prec ) = 0.25447E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2907 3.8001 2.5608 1.2625 1.2625 1.5543 1.5543 1.6732 1.6732 0.5361 1.1422 1.1422 1.0981 1.0981 0.7662 0.7662 0.8351 0.8351 0.7154 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78037.50797372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87072841 PAW double counting = 82319.46193971 -81922.85965329 entropy T*S EENTRO = 0.03217168 eigenvalues EBANDS = -5200.72740076 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46236074 eV energy without entropy = -846.49453242 energy(sigma->0) = -846.47308463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 3381 total energy-change (2. order) :-0.4599609E-02 (-0.4302365E-03) number of electron 560.0000032 magnetization augmentation part 41.6759015 magnetization Broyden mixing: rms(total) = 0.29840E-01 rms(broyden)= 0.29819E-01 rms(prec ) = 0.33616E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2951 3.6980 2.5521 2.1583 2.1583 1.1767 1.1767 1.6559 1.6559 0.5361 1.1056 1.1056 1.0992 1.0992 0.8430 0.8430 0.7748 0.7748 0.2480 0.6200 0.6200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.73171838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87768650 PAW double counting = 82364.81038821 -81968.19186973 entropy T*S EENTRO = 0.02927353 eigenvalues EBANDS = -5198.52854770 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46696035 eV energy without entropy = -846.49623388 energy(sigma->0) = -846.47671819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 4110 total energy-change (2. order) :-0.4312555E-02 (-0.2336068E-03) number of electron 560.0000032 magnetization augmentation part 41.6755917 magnetization Broyden mixing: rms(total) = 0.31223E-01 rms(broyden)= 0.31219E-01 rms(prec ) = 0.36336E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2357 3.6985 2.5528 2.1524 2.1524 1.1706 1.1706 1.6613 1.6613 0.5361 1.1083 1.1083 1.0981 1.0981 0.8453 0.8453 0.7726 0.7726 0.2480 0.5844 0.5844 0.1288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78040.52449296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88058023 PAW double counting = 82356.88942622 -81960.27816050 entropy T*S EENTRO = 0.02746194 eigenvalues EBANDS = -5197.73391505 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47127290 eV energy without entropy = -846.49873484 energy(sigma->0) = -846.48042688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.4340217E-03 (-0.2551349E-03) number of electron 560.0000033 magnetization augmentation part 41.6748680 magnetization Broyden mixing: rms(total) = 0.30017E-01 rms(broyden)= 0.30016E-01 rms(prec ) = 0.35700E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1799 3.6986 2.5528 2.1463 2.1463 1.1716 1.1716 1.6598 1.6598 0.5361 1.1087 1.1087 1.0980 1.0980 0.8458 0.8458 0.7723 0.7723 0.2480 0.5843 0.5843 0.0743 0.0743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78040.54315280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88014538 PAW double counting = 82352.20013885 -81955.59101247 entropy T*S EENTRO = 0.02743673 eigenvalues EBANDS = -5197.71308984 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47170692 eV energy without entropy = -846.49914365 energy(sigma->0) = -846.48085250 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) :-0.5153862E-04 (-0.5490982E-05) number of electron 560.0000033 magnetization augmentation part 41.6747975 magnetization Broyden mixing: rms(total) = 0.29901E-01 rms(broyden)= 0.29901E-01 rms(prec ) = 0.35612E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1538 3.7451 2.5558 1.9999 1.9999 1.1737 1.1737 1.6897 1.6897 0.5361 1.1079 1.1079 1.0996 1.0996 0.8392 0.8392 0.7708 0.7708 0.6477 0.2480 0.4780 0.4780 0.2435 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78040.54110156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88035453 PAW double counting = 82351.81974608 -81955.21105925 entropy T*S EENTRO = 0.02741864 eigenvalues EBANDS = -5197.71494414 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47175846 eV energy without entropy = -846.49917710 energy(sigma->0) = -846.48089801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1941 total energy-change (2. order) : 0.4767490E-04 (-0.2686394E-06) number of electron 560.0000033 magnetization augmentation part 41.6747877 magnetization Broyden mixing: rms(total) = 0.29830E-01 rms(broyden)= 0.29830E-01 rms(prec ) = 0.35545E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1235 3.7545 2.5559 1.9896 1.9896 1.1746 1.1746 1.6956 1.6956 0.5361 1.1103 1.1103 1.0990 1.0990 0.8393 0.8393 0.7709 0.7709 0.6669 0.2480 0.5058 0.5058 0.2208 0.3055 0.3055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78040.53335919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88040900 PAW double counting = 82351.58647366 -81954.97790353 entropy T*S EENTRO = 0.02743530 eigenvalues EBANDS = -5197.72259324 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47171079 eV energy without entropy = -846.49914608 energy(sigma->0) = -846.48085589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) : 0.9034605E-04 (-0.8784692E-06) number of electron 560.0000033 magnetization augmentation part 41.6746675 magnetization Broyden mixing: rms(total) = 0.30071E-01 rms(broyden)= 0.30071E-01 rms(prec ) = 0.35702E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2575 4.0269 2.5670 2.5724 2.2486 2.2486 1.1096 1.1096 1.5588 1.5588 0.5361 0.5829 1.1516 1.1516 1.1112 1.1112 0.8625 0.8625 0.7846 0.7654 0.7654 0.6625 0.6625 0.2480 0.5899 0.5899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78040.48219047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88113121 PAW double counting = 82354.34663551 -81957.73718868 entropy T*S EENTRO = 0.02745713 eigenvalues EBANDS = -5197.77529237 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47162044 eV energy without entropy = -846.49907757 energy(sigma->0) = -846.48077282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 4596 total energy-change (2. order) : 0.4896077E-02 (-0.2341211E-03) number of electron 560.0000032 magnetization augmentation part 41.6738630 magnetization Broyden mixing: rms(total) = 0.28794E-01 rms(broyden)= 0.28790E-01 rms(prec ) = 0.32848E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3866 5.2205 4.4388 2.6621 2.6621 2.5928 1.0958 1.0958 1.6140 1.6140 0.5361 0.5773 1.0853 1.0853 1.1111 1.1111 0.8357 0.8357 0.8424 0.8424 0.7451 0.7451 0.2480 0.6600 0.6600 0.5674 0.5674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78040.11815120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88680246 PAW double counting = 82371.90598488 -81975.29092662 entropy T*S EENTRO = 0.03014676 eigenvalues EBANDS = -5198.14840786 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46672436 eV energy without entropy = -846.49687112 energy(sigma->0) = -846.47677328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 3354 total energy-change (2. order) : 0.4130204E-02 (-0.1688610E-02) number of electron 560.0000032 magnetization augmentation part 41.6699683 magnetization Broyden mixing: rms(total) = 0.42369E-01 rms(broyden)= 0.42336E-01 rms(prec ) = 0.44627E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3632 5.1667 4.7714 2.6017 2.6017 2.6150 1.0953 1.0953 1.6499 1.6499 0.5361 0.5811 1.0686 1.0686 1.1146 1.1146 0.8927 0.8927 0.8391 0.8391 0.7457 0.7457 0.5878 0.5878 0.2480 0.5994 0.5994 0.4988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.08952347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90591327 PAW double counting = 82366.80953091 -81970.20467888 entropy T*S EENTRO = 0.03769045 eigenvalues EBANDS = -5199.18935366 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46259416 eV energy without entropy = -846.50028461 energy(sigma->0) = -846.47515764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.8441547E-03 (-0.7347628E-03) number of electron 560.0000032 magnetization augmentation part 41.6716571 magnetization Broyden mixing: rms(total) = 0.46935E-01 rms(broyden)= 0.46933E-01 rms(prec ) = 0.48958E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3421 5.7754 5.1277 2.6555 2.3746 2.3746 1.0963 1.0963 1.5950 1.5950 0.5361 0.5786 1.0745 1.0745 1.1424 1.1424 0.8928 0.8928 0.8505 0.8505 0.7479 0.7479 0.5896 0.5896 0.6405 0.6405 0.2480 0.5510 0.0972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.33397532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90601565 PAW double counting = 82369.20225317 -81972.59591280 entropy T*S EENTRO = 0.03775496 eigenvalues EBANDS = -5198.94740119 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46343831 eV energy without entropy = -846.50119327 energy(sigma->0) = -846.47602330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 4074 total energy-change (2. order) : 0.7363906E-03 (-0.5555532E-04) number of electron 560.0000032 magnetization augmentation part 41.6714790 magnetization Broyden mixing: rms(total) = 0.49126E-01 rms(broyden)= 0.49124E-01 rms(prec ) = 0.51092E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3085 5.8043 5.0908 2.6593 2.4382 2.4382 1.0951 1.0951 1.5791 1.5791 0.5361 0.5806 1.0742 1.0742 1.1395 1.1395 0.5849 0.5849 0.9003 0.9003 0.8493 0.8493 0.7499 0.7499 0.6407 0.6407 0.2480 0.5773 0.1740 0.1740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.13645112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90612610 PAW double counting = 82370.42408753 -81973.81695458 entropy T*S EENTRO = 0.03997611 eigenvalues EBANDS = -5199.14731320 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46270192 eV energy without entropy = -846.50267803 energy(sigma->0) = -846.47602729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) :-0.1621119E-02 (-0.1181441E-03) number of electron 560.0000032 magnetization augmentation part 41.6716555 magnetization Broyden mixing: rms(total) = 0.57166E-01 rms(broyden)= 0.57165E-01 rms(prec ) = 0.59381E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3274 6.1262 5.3065 2.6711 2.4101 2.4101 1.1015 1.1015 1.6060 1.6060 0.5361 0.6227 0.6227 1.1623 1.1623 1.0593 1.0593 0.9081 0.9081 0.8644 0.7505 0.7505 0.7776 0.6941 0.6258 0.6258 0.2480 0.5546 0.5546 0.4986 0.4986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78038.94486970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90728561 PAW double counting = 82355.72678251 -81959.12625001 entropy T*S EENTRO = 0.03965528 eigenvalues EBANDS = -5199.33475396 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46432304 eV energy without entropy = -846.50397833 energy(sigma->0) = -846.47754147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 4155 total energy-change (2. order) : 0.1983580E-02 (-0.5498468E-04) number of electron 560.0000032 magnetization augmentation part 41.6717317 magnetization Broyden mixing: rms(total) = 0.51024E-01 rms(broyden)= 0.51024E-01 rms(prec ) = 0.53069E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3433 6.6656 5.4657 2.7169 2.4354 2.4354 1.0108 1.1018 1.1018 1.5694 1.5694 0.5361 0.6129 1.1715 1.1715 1.0633 1.0633 0.6035 0.6035 0.9110 0.9110 0.8480 0.8480 0.7530 0.7530 0.5586 0.5586 0.2480 0.6321 0.6321 0.5464 0.5464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78038.97453354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90526914 PAW double counting = 82368.12898915 -81971.52389239 entropy T*S EENTRO = 0.04141425 eigenvalues EBANDS = -5199.30741331 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46233946 eV energy without entropy = -846.50375372 energy(sigma->0) = -846.47614421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 4317 total energy-change (2. order) : 0.4321463E-02 (-0.5134167E-03) number of electron 560.0000032 magnetization augmentation part 41.6717561 magnetization Broyden mixing: rms(total) = 0.37840E-01 rms(broyden)= 0.37824E-01 rms(prec ) = 0.40047E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3476 7.0790 5.4608 2.7101 2.1617 2.1617 1.2942 1.7360 1.7360 1.0941 1.0941 0.5361 0.6082 1.0943 1.0943 1.1408 1.1408 0.6956 0.6956 0.9235 0.9235 0.8266 0.7566 0.7566 0.7411 0.7411 0.2480 0.6788 0.6788 0.5599 0.5599 0.5978 0.5978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78038.68025404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89783200 PAW double counting = 82389.39673830 -81992.78438138 entropy T*S EENTRO = 0.05082702 eigenvalues EBANDS = -5199.60660712 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45801800 eV energy without entropy = -846.50884502 energy(sigma->0) = -846.47496034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.5206205E-03 (-0.2739080E-03) number of electron 560.0000032 magnetization augmentation part 41.6715527 magnetization Broyden mixing: rms(total) = 0.34561E-01 rms(broyden)= 0.34556E-01 rms(prec ) = 0.37165E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3568 8.0979 5.6253 2.7427 1.5013 2.1649 1.9649 1.9649 1.0949 1.0949 0.5361 0.6073 1.2599 1.2599 1.1342 1.1342 0.7195 0.7195 1.1845 0.9740 0.9740 0.8402 0.7602 0.7602 0.7593 0.2480 0.6466 0.6466 0.5842 0.5842 0.5702 0.5702 0.5246 0.5246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78038.24406974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89675934 PAW double counting = 82369.16175355 -81972.56040128 entropy T*S EENTRO = 0.05377015 eigenvalues EBANDS = -5200.03313663 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45749738 eV energy without entropy = -846.51126753 energy(sigma->0) = -846.47542076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 4551 total energy-change (2. order) : 0.2764299E-02 (-0.7180769E-05) number of electron 560.0000031 magnetization augmentation part 41.6716163 magnetization Broyden mixing: rms(total) = 0.34952E-01 rms(broyden)= 0.34921E-01 rms(prec ) = 0.40256E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3061 6.5968 5.7418 2.7073 2.0570 2.0570 2.0478 1.3376 1.0977 1.0977 1.4019 1.4019 0.5361 0.7147 0.6049 0.7289 0.7289 1.1187 1.1187 1.0091 1.0091 0.9570 0.9570 0.2480 0.5512 0.5512 0.7879 0.7527 0.7527 0.6998 0.6998 0.6188 0.6188 0.5494 0.5494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78038.08352379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89120068 PAW double counting = 82364.08070576 -81967.48472184 entropy T*S EENTRO = 0.06511503 eigenvalues EBANDS = -5200.19133614 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45473308 eV energy without entropy = -846.51984811 energy(sigma->0) = -846.47643809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 4353 total energy-change (2. order) :-0.3186765E-02 ( 0.6207720E-04) number of electron 560.0000032 magnetization augmentation part 41.6720773 magnetization Broyden mixing: rms(total) = 0.23851E-01 rms(broyden)= 0.23785E-01 rms(prec ) = 0.25862E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2904 6.1671 5.9101 2.6791 1.5504 2.2704 2.0114 2.0114 1.0968 1.0968 0.8799 0.5361 0.6068 1.3283 1.3283 0.7519 0.7519 1.1349 1.1349 0.9868 0.9868 0.9929 0.9929 0.8032 0.7507 0.7507 0.2480 0.5442 0.5442 0.6648 0.6648 0.6441 0.6441 0.5831 0.5581 0.5581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78038.70419646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89273872 PAW double counting = 82358.35155383 -81961.75858794 entropy T*S EENTRO = 0.04760769 eigenvalues EBANDS = -5199.55486291 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45791984 eV energy without entropy = -846.50552753 energy(sigma->0) = -846.47378907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.1342539E-02 (-0.2631048E-03) number of electron 560.0000032 magnetization augmentation part 41.6726054 magnetization Broyden mixing: rms(total) = 0.16011E-01 rms(broyden)= 0.15977E-01 rms(prec ) = 0.18210E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2796 5.9656 5.8137 2.6507 1.6412 2.1246 2.0672 2.0672 1.0634 1.0956 1.0956 1.3880 1.3880 0.5361 0.6070 0.7697 0.7697 1.1157 1.1157 1.0985 0.9548 0.9548 0.9515 0.7078 0.7078 0.8080 0.7479 0.7479 0.7061 0.7061 0.2480 0.5921 0.5921 0.5858 0.5858 0.5488 0.5488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78038.96781665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88789861 PAW double counting = 82350.75216959 -81954.16522643 entropy T*S EENTRO = 0.04234593 eigenvalues EBANDS = -5199.27646065 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45926238 eV energy without entropy = -846.50160832 energy(sigma->0) = -846.47337769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 3570 total energy-change (2. order) :-0.1231615E-02 (-0.1612247E-03) number of electron 560.0000032 magnetization augmentation part 41.6728782 magnetization Broyden mixing: rms(total) = 0.16860E-01 rms(broyden)= 0.16845E-01 rms(prec ) = 0.19114E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2660 6.1294 4.7240 1.8873 2.5963 2.2992 2.2992 1.2622 1.0961 1.0961 1.6035 0.5361 0.6070 1.3527 1.3527 1.2033 1.2033 0.7665 0.7665 0.9416 0.9416 1.0081 1.0081 0.9338 0.9338 0.2480 0.5493 0.5493 0.7447 0.7447 0.8107 0.7520 0.7520 0.6818 0.6818 0.5977 0.5977 0.5857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78038.91579859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88514672 PAW double counting = 82343.43755216 -81946.85424163 entropy T*S EENTRO = 0.03913523 eigenvalues EBANDS = -5199.32011511 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46049400 eV energy without entropy = -846.49962923 energy(sigma->0) = -846.47353908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 4614 total energy-change (2. order) :-0.2116660E-02 (-0.8325353E-04) number of electron 560.0000032 magnetization augmentation part 41.6738425 magnetization Broyden mixing: rms(total) = 0.14832E-01 rms(broyden)= 0.14803E-01 rms(prec ) = 0.17719E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2578 5.9151 2.5657 2.5657 2.6891 2.6891 2.3088 1.4059 1.7989 1.7989 1.8223 1.0980 1.0980 0.5361 0.6070 1.2121 1.2121 0.7612 0.7612 1.0059 1.0059 0.8106 0.8106 1.0219 1.0219 0.9331 0.9331 0.2480 0.5487 0.5487 0.7563 0.7563 0.7740 0.6715 0.6715 0.6225 0.6225 0.5947 0.5947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.65225083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88382381 PAW double counting = 82348.25850856 -81951.67298732 entropy T*S EENTRO = 0.03446924 eigenvalues EBANDS = -5198.58200136 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46261066 eV energy without entropy = -846.49707990 energy(sigma->0) = -846.47410041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 4533 total energy-change (2. order) :-0.4135929E-02 (-0.3164319E-03) number of electron 560.0000032 magnetization augmentation part 41.6742483 magnetization Broyden mixing: rms(total) = 0.18896E-01 rms(broyden)= 0.18874E-01 rms(prec ) = 0.23128E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2436 5.6798 2.2347 2.2347 2.5338 2.5338 2.5109 1.4659 2.1500 2.1500 2.1404 1.0984 1.0984 0.5361 0.6070 0.7616 0.7616 1.1465 1.1465 1.0112 1.0112 0.8722 0.8722 1.0363 1.0363 0.9185 0.9185 0.5488 0.5488 0.2480 0.7890 0.7567 0.7567 0.7060 0.7060 0.5851 0.5851 0.6008 0.6015 0.6015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78040.36298211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87616822 PAW double counting = 82333.85189701 -81937.27094915 entropy T*S EENTRO = 0.03022049 eigenvalues EBANDS = -5197.85892828 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46674659 eV energy without entropy = -846.49696708 energy(sigma->0) = -846.47682009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- eigenvalue-minimisations : 3300 total energy-change (2. order) :-0.3340868E-02 (-0.4115819E-03) number of electron 560.0000033 magnetization augmentation part 41.6751817 magnetization Broyden mixing: rms(total) = 0.23733E-01 rms(broyden)= 0.23726E-01 rms(prec ) = 0.29027E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2241 5.7704 2.1336 2.1336 2.7305 2.7305 1.4825 2.4013 2.4013 2.0375 2.0375 1.0984 1.0984 0.5361 0.6070 0.7622 0.7622 1.0536 1.0536 1.1087 1.1087 1.0354 1.0354 0.8301 0.8301 0.8838 0.8838 0.7928 0.7602 0.7602 0.2480 0.7119 0.7119 0.5487 0.5487 0.6802 0.5848 0.5848 0.5471 0.4688 0.4688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78040.75424012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87089301 PAW double counting = 82330.02389938 -81933.44159243 entropy T*S EENTRO = 0.02859364 eigenvalues EBANDS = -5197.46546816 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47008745 eV energy without entropy = -846.49868109 energy(sigma->0) = -846.47961867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1628045E-02 (-0.2592710E-03) number of electron 560.0000033 magnetization augmentation part 41.6753815 magnetization Broyden mixing: rms(total) = 0.27439E-01 rms(broyden)= 0.27437E-01 rms(prec ) = 0.33021E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2034 5.9573 2.1740 2.1740 2.5932 2.5932 1.4777 2.4069 2.4069 2.0761 2.0761 1.0983 1.0983 0.5361 0.6070 0.7619 0.7619 1.0085 1.0085 1.1254 1.1254 1.0402 1.0402 0.1667 0.8343 0.8343 0.8867 0.8867 0.8022 0.7581 0.7581 0.2480 0.5487 0.5487 0.6970 0.6970 0.6859 0.5863 0.5863 0.5701 0.5496 0.5496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78040.94437104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87117636 PAW double counting = 82327.80237769 -81931.22161899 entropy T*S EENTRO = 0.02807146 eigenvalues EBANDS = -5197.27517821 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47171550 eV energy without entropy = -846.49978696 energy(sigma->0) = -846.48107265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 47) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.5704393E-03 (-0.3767345E-04) number of electron 560.0000033 magnetization augmentation part 41.6755805 magnetization Broyden mixing: rms(total) = 0.27763E-01 rms(broyden)= 0.27762E-01 rms(prec ) = 0.33105E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1879 5.9360 2.8821 2.8821 2.1313 2.1313 2.4965 1.4847 2.1829 1.9833 1.9833 1.0984 1.0984 0.5361 0.6070 0.7619 0.7619 1.1202 1.1202 1.0173 1.0173 1.0389 1.0389 0.8979 0.8979 0.8337 0.8337 0.2545 0.2545 0.8034 0.7568 0.7568 0.7031 0.7031 0.6861 0.5487 0.5487 0.2480 0.5785 0.5838 0.5838 0.5546 0.5546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78040.88389556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87053654 PAW double counting = 82329.08933170 -81932.50743016 entropy T*S EENTRO = 0.02831888 eigenvalues EBANDS = -5197.33583368 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47114506 eV energy without entropy = -846.49946394 energy(sigma->0) = -846.48058469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 48) --------------------------------------- eigenvalue-minimisations : 2202 total energy-change (2. order) :-0.7695496E-03 (-0.1759570E-05) number of electron 560.0000033 magnetization augmentation part 41.6755895 magnetization Broyden mixing: rms(total) = 0.28284E-01 rms(broyden)= 0.28284E-01 rms(prec ) = 0.33772E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1900 6.0675 2.9187 2.9187 2.0284 2.0284 2.5253 1.4994 2.1388 1.9659 1.9659 1.0991 1.0991 0.5361 0.6070 0.6806 0.6806 0.7606 0.7606 1.0439 1.0439 1.1226 1.1226 1.0323 1.0323 0.8366 0.8366 0.9022 0.9022 0.7954 0.7580 0.7580 0.2480 0.5488 0.5488 0.6716 0.6716 0.6668 0.5970 0.5970 0.5812 0.5659 0.5659 0.4421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78040.94660526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87051452 PAW double counting = 82326.90023120 -81930.31888239 entropy T*S EENTRO = 0.02804316 eigenvalues EBANDS = -5197.27304306 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47191461 eV energy without entropy = -846.49995777 energy(sigma->0) = -846.48126233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 49) --------------------------------------- eigenvalue-minimisations : 2859 total energy-change (2. order) :-0.5260064E-03 (-0.6140154E-05) number of electron 560.0000033 magnetization augmentation part 41.6756036 magnetization Broyden mixing: rms(total) = 0.29121E-01 rms(broyden)= 0.29121E-01 rms(prec ) = 0.34698E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1851 6.0150 2.8896 2.8896 1.8965 1.8965 2.5752 1.5099 2.2473 2.0625 2.0625 1.1038 1.1038 1.0161 1.0161 0.5361 0.6070 0.7594 0.7594 1.0702 1.0702 1.0805 1.0805 1.0374 1.0374 0.8086 0.8086 0.9088 0.9088 0.8299 0.7586 0.7586 0.7182 0.7182 0.2480 0.5490 0.5490 0.5853 0.5853 0.6242 0.5669 0.5177 0.5177 0.4295 0.4295 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78041.03075404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87085374 PAW double counting = 82327.00498886 -81930.42434567 entropy T*S EENTRO = 0.02780166 eigenvalues EBANDS = -5197.18881240 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47244062 eV energy without entropy = -846.50024228 energy(sigma->0) = -846.48170784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 50) --------------------------------------- eigenvalue-minimisations : 4029 total energy-change (2. order) :-0.1877512E-02 (-0.2625573E-04) number of electron 560.0000033 magnetization augmentation part 41.6757334 magnetization Broyden mixing: rms(total) = 0.31354E-01 rms(broyden)= 0.31353E-01 rms(prec ) = 0.37239E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2592 5.2640 4.4048 4.4048 3.8321 1.5960 1.7123 1.7123 2.0946 1.9934 1.9934 0.6417 1.0947 1.0947 0.7829 0.7829 1.2952 1.2952 0.5370 0.5370 1.0129 1.0129 0.8542 0.8542 0.6129 0.6129 0.8680 0.8680 0.2747 0.2747 0.7245 0.7245 0.2388 0.5487 0.5487 0.6130 0.6130 0.4224 0.5562 0.5327 0.5327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78041.21765442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87150779 PAW double counting = 82326.84343314 -81930.26451980 entropy T*S EENTRO = 0.02715400 eigenvalues EBANDS = -5197.00206606 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47431813 eV energy without entropy = -846.50147213 energy(sigma->0) = -846.48336946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 51) --------------------------------------- eigenvalue-minimisations : 3831 total energy-change (2. order) :-0.2780074E-02 (-0.5863581E-04) number of electron 560.0000033 magnetization augmentation part 41.6755731 magnetization Broyden mixing: rms(total) = 0.34236E-01 rms(broyden)= 0.34235E-01 rms(prec ) = 0.40697E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2465 5.2347 4.8620 3.8470 3.8470 1.8150 1.8150 1.2590 1.2590 2.1144 1.9852 1.9852 0.5620 0.6420 0.6420 1.0287 1.0287 1.4007 1.2814 1.0064 1.0064 0.0587 0.5405 0.5405 0.8593 0.8593 0.5828 0.5828 0.8752 0.8752 0.6510 0.6510 0.7334 0.7334 0.3167 0.3167 0.6175 0.6175 0.4251 0.5792 0.5339 0.5339 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78041.53170923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87595675 PAW double counting = 82331.48335074 -81934.90410899 entropy T*S EENTRO = 0.02649333 eigenvalues EBANDS = -5196.69490802 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47709820 eV energy without entropy = -846.50359153 energy(sigma->0) = -846.48592931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 52) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.3654999E-04 (-0.5497075E-04) number of electron 560.0000033 magnetization augmentation part 41.6751083 magnetization Broyden mixing: rms(total) = 0.36005E-01 rms(broyden)= 0.36005E-01 rms(prec ) = 0.42424E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2212 5.2945 4.6219 3.9677 3.9677 1.8636 1.8636 1.2633 1.2633 2.0717 2.0017 2.0017 0.5644 1.4525 0.6061 0.6061 1.0289 1.0289 1.2609 1.0082 1.0082 0.5448 0.5448 0.8554 0.8554 0.0616 0.0616 0.8752 0.8752 0.5812 0.5812 0.6553 0.6553 0.7389 0.7389 0.6156 0.6156 0.3084 0.3084 0.4193 0.5876 0.5327 0.5327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78041.53160958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87601017 PAW double counting = 82331.57217219 -81934.99292656 entropy T*S EENTRO = 0.02650004 eigenvalues EBANDS = -5196.69510823 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47713475 eV energy without entropy = -846.50363479 energy(sigma->0) = -846.48596810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 53) --------------------------------------- eigenvalue-minimisations : 2031 total energy-change (2. order) : 0.1136589E-03 (-0.4989518E-06) number of electron 560.0000033 magnetization augmentation part 41.6751045 magnetization Broyden mixing: rms(total) = 0.35945E-01 rms(broyden)= 0.35945E-01 rms(prec ) = 0.42343E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2029 5.4817 4.6181 3.9848 3.9848 1.8507 1.8507 1.2511 1.2511 2.0229 2.0229 2.0446 0.5645 1.4531 0.6670 0.6670 1.0105 1.0105 1.2608 1.0332 1.0332 0.5397 0.5397 0.1139 0.1139 0.8493 0.8493 0.0383 0.8760 0.8760 0.5798 0.5798 0.6528 0.6528 0.7409 0.7409 0.3067 0.3067 0.6148 0.6148 0.4225 0.5795 0.5367 0.5367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78041.52255434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87583555 PAW double counting = 82331.49483324 -81934.91558066 entropy T*S EENTRO = 0.02652267 eigenvalues EBANDS = -5196.70390478 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47702109 eV energy without entropy = -846.50354376 energy(sigma->0) = -846.48586198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 54) --------------------------------------- eigenvalue-minimisations : 2274 total energy-change (2. order) : 0.7823463E-03 (-0.1800375E-05) number of electron 560.0000033 magnetization augmentation part 41.6751464 magnetization Broyden mixing: rms(total) = 0.35190E-01 rms(broyden)= 0.35190E-01 rms(prec ) = 0.41471E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2332 6.1585 5.5068 4.1797 3.5111 1.8573 1.8573 1.2734 1.2734 1.8868 1.8868 1.7843 0.6688 0.8532 0.8532 1.3964 1.0787 1.0787 1.2689 0.3276 0.9239 0.9239 0.3466 0.3466 0.9023 0.9023 0.9060 0.9060 0.4885 0.4885 0.6122 0.6122 0.7291 0.7291 0.6831 0.6831 0.1893 0.6385 0.6385 0.3327 0.3327 0.6404 0.5827 0.5101 0.5101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78041.44029064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87431156 PAW double counting = 82330.88195310 -81934.30236737 entropy T*S EENTRO = 0.02669736 eigenvalues EBANDS = -5196.78436998 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47623875 eV energy without entropy = -846.50293610 energy(sigma->0) = -846.48513787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 55) --------------------------------------- eigenvalue-minimisations : 4281 total energy-change (2. order) : 0.4313635E-02 (-0.1067572E-03) number of electron 560.0000033 magnetization augmentation part 41.6757993 magnetization Broyden mixing: rms(total) = 0.29941E-01 rms(broyden)= 0.29940E-01 rms(prec ) = 0.35539E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1962 5.2010 5.2010 2.7745 2.7745 1.4548 1.7609 1.7609 2.4943 1.9999 1.9999 1.7045 0.6319 0.6319 1.1587 1.1587 0.9286 0.9286 0.2917 1.0592 1.0592 0.1251 0.5341 0.5341 0.6993 0.6993 0.2830 0.2830 0.2539 0.4287 0.4287 0.8263 0.8263 0.7302 0.7302 0.7172 0.7172 0.3633 0.5573 0.5573 0.5782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78041.08557334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86651041 PAW double counting = 82333.15045878 -81936.56507351 entropy T*S EENTRO = 0.02802378 eigenvalues EBANDS = -5197.13409845 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47192511 eV energy without entropy = -846.49994889 energy(sigma->0) = -846.48126637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 56) --------------------------------------- eigenvalue-minimisations : 3966 total energy-change (2. order) : 0.3465036E-02 (-0.2380139E-03) number of electron 560.0000033 magnetization augmentation part 41.6766005 magnetization Broyden mixing: rms(total) = 0.23688E-01 rms(broyden)= 0.23683E-01 rms(prec ) = 0.28594E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1753 5.1611 5.1611 2.7436 2.7436 1.4424 2.4936 1.7515 1.7515 1.9070 1.9070 1.8589 0.6442 0.6442 1.1586 1.1586 0.3790 0.8906 0.8906 1.0619 1.0619 0.1479 0.1479 0.7344 0.7344 0.3912 0.3912 0.5716 0.5716 0.1557 0.7854 0.7854 0.8042 0.8042 0.4367 0.4367 0.6652 0.6652 0.3921 0.6104 0.5714 0.5714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78040.91468164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86332973 PAW double counting = 82341.85703074 -81945.26410008 entropy T*S EENTRO = 0.02980906 eigenvalues EBANDS = -5197.30767511 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46846008 eV energy without entropy = -846.49826914 energy(sigma->0) = -846.47839643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 57) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) : 0.1116338E-04 (-0.1830252E-03) number of electron 560.0000032 magnetization augmentation part 41.6768378 magnetization Broyden mixing: rms(total) = 0.21449E-01 rms(broyden)= 0.21447E-01 rms(prec ) = 0.26361E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1496 5.1628 5.1628 2.7439 2.7439 2.4651 1.7503 1.7503 1.2199 1.9059 1.9059 1.8647 0.6044 0.6120 0.6120 1.1687 1.1687 0.8728 0.8728 1.0611 1.0611 0.1799 0.1799 0.0719 0.7347 0.7347 0.5660 0.5660 0.4076 0.4076 0.8304 0.8304 0.7545 0.7545 0.1994 0.6705 0.6705 0.4385 0.4385 0.6032 0.5711 0.5711 0.3930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78040.88895562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86296838 PAW double counting = 82341.72380260 -81945.13074732 entropy T*S EENTRO = 0.02991783 eigenvalues EBANDS = -5197.33326201 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46844891 eV energy without entropy = -846.49836674 energy(sigma->0) = -846.47842152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 58) --------------------------------------- eigenvalue-minimisations : 2463 total energy-change (2. order) : 0.1023280E-04 (-0.2835636E-05) number of electron 560.0000032 magnetization augmentation part 41.6768913 magnetization Broyden mixing: rms(total) = 0.21378E-01 rms(broyden)= 0.21378E-01 rms(prec ) = 0.26301E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1358 5.1568 5.1568 2.8777 2.8777 1.7362 1.7362 2.4420 0.9275 0.9275 1.9022 1.9022 1.8733 0.6248 0.6248 1.1731 1.1731 0.8727 0.8727 1.0612 1.0612 0.2724 0.2724 0.0881 0.7272 0.7272 0.4042 0.4042 0.5359 0.5359 0.0688 0.8601 0.8601 0.7166 0.7166 0.7068 0.7068 0.2149 0.4584 0.4584 0.6144 0.5582 0.5582 0.3943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78040.88807127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86267330 PAW double counting = 82341.64567074 -81945.05252214 entropy T*S EENTRO = 0.02992792 eigenvalues EBANDS = -5197.33394445 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46843868 eV energy without entropy = -846.49836660 energy(sigma->0) = -846.47841465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 59) --------------------------------------- eigenvalue-minimisations : 2130 total energy-change (2. order) : 0.3019824E-03 (-0.1011024E-05) number of electron 560.0000032 magnetization augmentation part 41.6768761 magnetization Broyden mixing: rms(total) = 0.21133E-01 rms(broyden)= 0.21133E-01 rms(prec ) = 0.25983E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1777 5.1251 5.1251 2.2422 2.2422 2.5402 2.5402 2.4141 1.7229 1.7229 1.9389 1.9389 1.7846 0.8838 0.8838 1.0822 1.0822 1.1192 1.1192 0.1838 0.2143 0.2143 0.4881 0.4881 0.8425 0.8425 0.5505 0.5505 0.8229 0.8229 0.6298 0.6298 0.8089 0.8089 0.6828 0.6828 0.3882 0.3882 0.6682 0.2495 0.5499 0.5499 0.4440 0.4440 0.3654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78040.84303015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86243451 PAW double counting = 82341.62131222 -81945.02848878 entropy T*S EENTRO = 0.03012263 eigenvalues EBANDS = -5197.37831435 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46813670 eV energy without entropy = -846.49825932 energy(sigma->0) = -846.47817757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 60) --------------------------------------- eigenvalue-minimisations : 3975 total energy-change (2. order) : 0.1856595E-02 (-0.5889744E-04) number of electron 560.0000032 magnetization augmentation part 41.6765098 magnetization Broyden mixing: rms(total) = 0.21751E-01 rms(broyden)= 0.21749E-01 rms(prec ) = 0.25727E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0462 3.1558 3.1558 2.4172 2.4172 2.7068 1.8608 1.8608 1.4134 1.4134 0.8701 1.4367 1.0816 1.0816 1.3123 1.3123 1.0925 1.0925 0.1712 0.1712 0.4280 0.4280 0.8091 0.8091 0.3999 0.3999 0.5976 0.5976 0.8834 0.7838 0.7838 0.6633 0.6633 0.4019 0.4019 0.2030 0.6864 0.6587 0.3635 0.4320 0.4320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78040.46585878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86539348 PAW double counting = 82340.98814358 -81944.40112388 entropy T*S EENTRO = 0.03133432 eigenvalues EBANDS = -5197.75199604 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46628010 eV energy without entropy = -846.49761442 energy(sigma->0) = -846.47672487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 61) --------------------------------------- eigenvalue-minimisations : 3615 total energy-change (2. order) : 0.1379293E-02 (-0.6599716E-04) number of electron 560.0000032 magnetization augmentation part 41.6763905 magnetization Broyden mixing: rms(total) = 0.22475E-01 rms(broyden)= 0.22472E-01 rms(prec ) = 0.25744E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0249 3.1693 3.1693 2.1383 2.1383 2.6738 1.2188 1.2188 1.8656 1.8656 0.9763 0.9763 1.4733 1.4733 1.0382 1.0382 1.2911 1.2911 0.2881 0.2087 0.2087 1.1434 0.4260 0.4260 0.6527 0.6527 0.7685 0.7685 0.4850 0.4850 0.9015 0.2251 0.2251 0.7607 0.7607 0.6309 0.6309 0.3220 0.3220 0.3898 0.6161 0.7096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78040.22583981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86622443 PAW double counting = 82343.60052026 -81947.01399162 entropy T*S EENTRO = 0.03262238 eigenvalues EBANDS = -5197.99226368 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46490081 eV energy without entropy = -846.49752319 energy(sigma->0) = -846.47577494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 62) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.4892057E-03 (-0.6491121E-04) number of electron 560.0000032 magnetization augmentation part 41.6768586 magnetization Broyden mixing: rms(total) = 0.20429E-01 rms(broyden)= 0.20428E-01 rms(prec ) = 0.23507E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0126 3.2225 3.2225 2.0521 2.0521 2.6921 1.3884 1.3884 1.8761 1.8761 1.4812 1.4812 0.9016 0.9016 1.0483 1.0483 1.2920 1.2920 0.3212 0.3212 1.1322 0.1143 0.0737 0.4146 0.4146 0.6449 0.6449 0.7589 0.7589 0.5349 0.5349 0.9162 0.1743 0.3249 0.3249 0.7686 0.7686 0.6450 0.6450 0.3145 0.4469 0.6054 0.7086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78040.18030441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86644649 PAW double counting = 82346.04947600 -81949.46213170 entropy T*S EENTRO = 0.03314914 eigenvalues EBANDS = -5198.03887434 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46441160 eV energy without entropy = -846.49756074 energy(sigma->0) = -846.47546132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 63) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2334187E-04 (-0.1459503E-04) number of electron 560.0000032 magnetization augmentation part 41.6767072 magnetization Broyden mixing: rms(total) = 0.19644E-01 rms(broyden)= 0.19644E-01 rms(prec ) = 0.22812E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9957 3.1837 3.1837 2.0189 2.0189 2.6961 1.3792 1.3792 1.7756 1.7756 1.0067 1.0067 1.4346 1.4346 1.4264 1.4264 1.0478 1.0478 0.3131 0.3131 1.0840 0.1694 0.1694 0.7584 0.7584 0.4261 0.4261 0.6303 0.6303 0.9182 0.5213 0.5213 0.7643 0.7643 0.6552 0.6552 0.7142 0.1901 0.1901 0.6219 0.2989 0.2989 0.3255 0.4554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78040.18244389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86623894 PAW double counting = 82346.04564655 -81949.45829476 entropy T*S EENTRO = 0.03312322 eigenvalues EBANDS = -5198.03653223 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46443495 eV energy without entropy = -846.49755816 energy(sigma->0) = -846.47547602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 64) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) : 0.8409057E-04 (-0.1211916E-06) number of electron 560.0000032 magnetization augmentation part 41.6767297 magnetization Broyden mixing: rms(total) = 0.19553E-01 rms(broyden)= 0.19553E-01 rms(prec ) = 0.22703E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0405 3.3046 3.3046 2.0066 2.0066 2.6088 1.3660 1.3660 1.8515 1.8515 1.6342 1.6342 1.2565 1.2565 0.5948 0.5948 1.4782 0.6878 0.6878 1.0548 1.0548 1.2207 0.1718 0.1718 1.0345 1.0345 0.4055 0.4055 0.6219 0.6219 0.3920 0.3920 0.7237 0.7237 0.1830 0.6657 0.6657 0.7739 0.7739 0.7652 0.2802 0.5804 0.5804 0.4976 0.4976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78040.18733774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86594778 PAW double counting = 82346.64499948 -81950.05708483 entropy T*S EENTRO = 0.03322551 eigenvalues EBANDS = -5198.03192828 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46435085 eV energy without entropy = -846.49757636 energy(sigma->0) = -846.47542602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 65) --------------------------------------- eigenvalue-minimisations : 4236 total energy-change (2. order) : 0.2264312E-02 (-0.6838875E-04) number of electron 560.0000032 magnetization augmentation part 41.6767733 magnetization Broyden mixing: rms(total) = 0.18380E-01 rms(broyden)= 0.18369E-01 rms(prec ) = 0.20914E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0055 3.0175 3.0175 2.0282 2.0282 2.3881 1.2764 1.2764 2.0730 2.0730 1.2513 1.2513 0.5562 1.4584 1.1085 1.1085 0.3902 0.3902 0.1540 0.5050 0.5050 1.0284 1.0284 0.3288 0.3288 0.5413 0.5413 0.6387 0.6387 0.7407 0.7407 0.9754 0.7600 0.7600 0.1491 0.7972 0.3211 0.4310 0.4310 0.6322 0.5501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.87719705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86315224 PAW double counting = 82349.77848203 -81953.18098661 entropy T*S EENTRO = 0.03698616 eigenvalues EBANDS = -5198.35035054 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46208654 eV energy without entropy = -846.49907270 energy(sigma->0) = -846.47441526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 66) --------------------------------------- eigenvalue-minimisations : 3939 total energy-change (2. order) : 0.1570232E-02 (-0.1351525E-03) number of electron 560.0000032 magnetization augmentation part 41.6761092 magnetization Broyden mixing: rms(total) = 0.19146E-01 rms(broyden)= 0.19131E-01 rms(prec ) = 0.21407E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0115 3.0921 3.0921 2.1594 2.1594 1.2974 1.2974 2.4059 2.1922 2.1922 0.5768 1.1811 1.1811 1.2693 1.2693 1.4582 0.2505 0.3000 0.3000 0.3618 0.3618 0.6143 0.6143 0.8171 0.8171 0.9973 0.9973 0.6972 0.6972 0.9507 0.7619 0.7619 0.8458 0.2467 0.2467 0.1278 0.3029 0.6380 0.4314 0.4314 0.5374 0.5374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.50755686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86604812 PAW double counting = 82349.79597171 -81953.19522175 entropy T*S EENTRO = 0.04140379 eigenvalues EBANDS = -5198.72898854 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46051631 eV energy without entropy = -846.50192010 energy(sigma->0) = -846.47431757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 67) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) : 0.7094300E-03 (-0.1049478E-03) number of electron 560.0000032 magnetization augmentation part 41.6761798 magnetization Broyden mixing: rms(total) = 0.19566E-01 rms(broyden)= 0.19560E-01 rms(prec ) = 0.21842E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0134 3.3231 3.3231 2.1881 2.1881 2.4088 2.1989 2.1989 1.3756 1.3756 1.2395 1.2395 1.4601 0.5644 1.1153 1.1153 0.4811 0.4811 1.0176 1.0176 0.6266 0.6266 0.8002 0.8002 0.7346 0.7346 0.8017 0.8017 0.4233 0.4233 0.0854 0.8778 0.8407 0.0415 0.2151 0.2151 0.6445 0.3312 0.3312 0.5193 0.5193 0.4293 0.4293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.26636067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86514432 PAW double counting = 82348.14862753 -81951.54646464 entropy T*S EENTRO = 0.04432003 eigenvalues EBANDS = -5198.97290068 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45980688 eV energy without entropy = -846.50412691 energy(sigma->0) = -846.47458023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 68) --------------------------------------- eigenvalue-minimisations : 3561 total energy-change (2. order) : 0.4679821E-03 (-0.3904722E-04) number of electron 560.0000032 magnetization augmentation part 41.6762437 magnetization Broyden mixing: rms(total) = 0.19705E-01 rms(broyden)= 0.19702E-01 rms(prec ) = 0.22155E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0061 3.1703 3.1703 2.2383 2.2383 1.4777 1.4777 2.4360 2.1766 2.1766 1.2689 1.2689 1.4702 0.5243 0.5613 0.5613 1.1027 1.1027 1.0240 1.0240 0.4773 0.4773 0.8009 0.8009 0.8277 0.8277 0.7334 0.7334 0.5876 0.5876 0.0513 0.1970 0.1970 0.8565 0.8565 0.3839 0.3839 0.6432 0.2303 0.2303 0.5322 0.5322 0.4224 0.4224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.13847517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86409396 PAW double counting = 82347.74110206 -81951.13834262 entropy T*S EENTRO = 0.04644413 eigenvalues EBANDS = -5199.10198848 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45933890 eV energy without entropy = -846.50578303 energy(sigma->0) = -846.47482028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 69) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.1378638E-03 (-0.1122569E-04) number of electron 560.0000032 magnetization augmentation part 41.6760841 magnetization Broyden mixing: rms(total) = 0.19476E-01 rms(broyden)= 0.19475E-01 rms(prec ) = 0.22030E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9872 2.9451 2.9451 2.1988 2.1988 1.5689 1.5689 2.4617 2.2144 2.2144 1.2664 1.2664 1.4747 0.5873 0.5981 0.5981 1.0977 1.0977 1.0525 1.0525 0.4952 0.4952 0.0449 0.2224 0.2224 0.7965 0.7965 0.8243 0.8243 0.7331 0.7331 0.5892 0.5892 0.8476 0.8476 0.1348 0.3969 0.3969 0.2499 0.2499 0.6429 0.5267 0.5267 0.4218 0.4218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.10080185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86384888 PAW double counting = 82347.29613604 -81950.69309755 entropy T*S EENTRO = 0.04701109 eigenvalues EBANDS = -5199.14012487 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45920104 eV energy without entropy = -846.50621212 energy(sigma->0) = -846.47487140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 70) --------------------------------------- eigenvalue-minimisations : 1941 total energy-change (2. order) : 0.7137578E-04 (-0.7127317E-06) number of electron 560.0000032 magnetization augmentation part 41.6761270 magnetization Broyden mixing: rms(total) = 0.19549E-01 rms(broyden)= 0.19549E-01 rms(prec ) = 0.22138E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9583 2.7898 2.7898 2.4981 2.4981 2.4284 0.8744 0.8744 1.7746 1.5823 1.5823 0.8701 0.8701 1.4302 1.3242 0.3048 0.7973 0.7973 0.8693 0.8693 0.9921 0.9921 0.9139 0.9139 0.5041 0.5041 0.1615 0.5312 0.5312 0.2246 0.2246 0.7444 0.0208 0.6452 0.5757 0.2943 0.2943 0.4361 0.3055 0.3055 0.3929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.08550585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86371720 PAW double counting = 82347.11471023 -81950.51168096 entropy T*S EENTRO = 0.04727541 eigenvalues EBANDS = -5199.15547291 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45912966 eV energy without entropy = -846.50640507 energy(sigma->0) = -846.47488813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 71) --------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) :-0.4009872E-04 (-0.1930380E-04) number of electron 560.0000032 magnetization augmentation part 41.6760312 magnetization Broyden mixing: rms(total) = 0.19567E-01 rms(broyden)= 0.19566E-01 rms(prec ) = 0.22077E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9530 2.7617 2.7617 2.6188 2.4659 2.4659 1.7147 1.7147 1.5602 1.5602 0.8635 0.8635 0.8712 0.8712 1.3342 0.3310 1.0365 1.0365 0.8067 0.8067 0.8725 0.8725 0.5530 0.5530 0.4833 0.4833 0.1313 0.2302 0.2302 0.8744 0.8744 0.0556 0.3071 0.3071 0.2346 0.6668 0.6668 0.3218 0.3688 0.5320 0.5049 0.5049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.22920253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86408469 PAW double counting = 82350.68106191 -81954.07953817 entropy T*S EENTRO = 0.04666907 eigenvalues EBANDS = -5199.01007196 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45916976 eV energy without entropy = -846.50583883 energy(sigma->0) = -846.47472612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 72) --------------------------------------- eigenvalue-minimisations : 2679 total energy-change (2. order) :-0.3845225E-03 (-0.2582021E-05) number of electron 560.0000032 magnetization augmentation part 41.6760234 magnetization Broyden mixing: rms(total) = 0.18306E-01 rms(broyden)= 0.18304E-01 rms(prec ) = 0.20636E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9579 2.5253 2.5253 2.5488 2.4432 2.4432 1.7799 1.7799 1.5263 1.5263 0.9989 0.9989 1.5420 0.5759 0.5759 0.6749 0.6749 0.9170 0.9170 1.0693 1.0693 0.5570 0.5570 0.8889 0.8889 0.6783 0.6783 0.8291 0.8291 0.4780 0.4780 0.0882 0.0882 0.6749 0.6749 0.1024 0.3074 0.3074 0.5718 0.4782 0.2709 0.3253 0.3687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.39893333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86484157 PAW double counting = 82351.42922710 -81954.82647669 entropy T*S EENTRO = 0.04488964 eigenvalues EBANDS = -5198.84092980 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45955428 eV energy without entropy = -846.50444392 energy(sigma->0) = -846.47451750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 73) --------------------------------------- eigenvalue-minimisations : 3795 total energy-change (2. order) :-0.5624443E-03 (-0.1081949E-04) number of electron 560.0000032 magnetization augmentation part 41.6756583 magnetization Broyden mixing: rms(total) = 0.18169E-01 rms(broyden)= 0.18166E-01 rms(prec ) = 0.20289E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9644 2.4681 2.4681 2.4949 2.4949 2.4605 1.1160 1.1160 1.8479 1.8479 1.6913 1.6913 0.7452 0.6112 1.5204 0.6634 0.6634 0.9261 0.9261 0.7343 0.7343 0.9887 0.9887 0.9263 0.9263 0.8478 0.8478 0.3523 0.3523 0.1129 0.1129 0.5424 0.5424 0.8470 0.0759 0.3318 0.3318 0.6326 0.4968 0.4968 0.5161 0.2434 0.3699 0.3658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.55880686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86779325 PAW double counting = 82352.43710599 -81955.83178020 entropy T*S EENTRO = 0.04250546 eigenvalues EBANDS = -5198.68476158 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46011673 eV energy without entropy = -846.50262219 energy(sigma->0) = -846.47428521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 74) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.2367903E-03 (-0.2468343E-04) number of electron 560.0000032 magnetization augmentation part 41.6755934 magnetization Broyden mixing: rms(total) = 0.19744E-01 rms(broyden)= 0.19743E-01 rms(prec ) = 0.21792E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9606 2.4021 2.4021 2.5062 2.5062 2.4526 1.0233 1.0233 1.8859 1.8859 1.6991 1.6991 0.9741 0.9741 1.5209 0.5183 0.6937 0.6937 0.9520 0.9520 0.7776 0.7776 0.9509 0.9509 0.9672 0.9672 0.8066 0.8066 0.1020 0.1483 0.1483 0.4471 0.4471 0.8319 0.0746 0.6042 0.6042 0.2819 0.2819 0.5902 0.5902 0.2799 0.2799 0.3710 0.4130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.58251686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86818924 PAW double counting = 82353.55861472 -81956.94822903 entropy T*S EENTRO = 0.04184498 eigenvalues EBANDS = -5198.66608377 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46035352 eV energy without entropy = -846.50219849 energy(sigma->0) = -846.47430184 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 75) --------------------------------------- eigenvalue-minimisations : 2328 total energy-change (2. order) :-0.1115020E-03 (-0.2599422E-05) number of electron 560.0000032 magnetization augmentation part 41.6757901 magnetization Broyden mixing: rms(total) = 0.20093E-01 rms(broyden)= 0.20093E-01 rms(prec ) = 0.22108E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9495 1.3239 2.5306 2.4346 2.2359 2.2359 2.1878 2.1878 1.4850 1.4850 1.4650 1.4650 0.6692 0.6692 0.7647 0.7647 1.2592 1.2592 0.2364 0.8174 0.8174 0.9177 0.9177 0.8570 0.8570 0.1007 0.7756 0.6271 0.6271 0.0185 0.3648 0.3648 0.3414 0.3414 0.1880 0.1880 0.4757 0.4757 0.3080 0.4911 0.4491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.56607616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86736823 PAW double counting = 82353.44418669 -81956.83270688 entropy T*S EENTRO = 0.04152978 eigenvalues EBANDS = -5198.68259391 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46046502 eV energy without entropy = -846.50199479 energy(sigma->0) = -846.47430828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 76) --------------------------------------- eigenvalue-minimisations : 3444 total energy-change (2. order) :-0.4865489E-03 (-0.6416911E-05) number of electron 560.0000032 magnetization augmentation part 41.6758842 magnetization Broyden mixing: rms(total) = 0.18126E-01 rms(broyden)= 0.18125E-01 rms(prec ) = 0.20149E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9607 2.6084 2.6084 2.5923 2.4455 2.3707 1.7540 1.7540 0.9165 1.8011 1.5384 1.5384 0.5721 0.5721 0.7568 0.7568 1.2559 1.2559 0.8525 0.8525 0.9290 0.9290 0.9053 0.9053 0.1552 0.1552 0.7765 0.6239 0.6239 0.3878 0.3878 0.0316 0.3050 0.3050 0.5672 0.5672 0.4786 0.4786 0.1689 0.2221 0.3428 0.3428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.76777203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86734739 PAW double counting = 82351.58406939 -81954.97910275 entropy T*S EENTRO = 0.03971477 eigenvalues EBANDS = -5198.47303557 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46095157 eV energy without entropy = -846.50066633 energy(sigma->0) = -846.47418982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 77) --------------------------------------- eigenvalue-minimisations : 2742 total energy-change (2. order) : 0.4114207E-03 (-0.4090094E-05) number of electron 560.0000032 magnetization augmentation part 41.6758559 magnetization Broyden mixing: rms(total) = 0.18210E-01 rms(broyden)= 0.18209E-01 rms(prec ) = 0.20361E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9903 2.7760 2.7760 2.5752 2.4450 2.2213 1.8081 1.8081 1.7599 1.7599 1.6054 1.6054 1.3340 1.3340 0.6082 0.7422 0.7422 0.5987 0.5987 0.9425 0.9425 0.9883 0.9883 0.7971 0.7971 0.7424 0.7424 0.6106 0.6106 0.1203 0.1203 0.4030 0.4030 0.0334 0.3256 0.3256 0.1570 0.2008 0.3135 0.5199 0.5199 0.4444 0.4444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.74564881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86738824 PAW double counting = 82351.92220638 -81955.31723459 entropy T*S EENTRO = 0.04143949 eigenvalues EBANDS = -5198.49651808 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46054015 eV energy without entropy = -846.50197964 energy(sigma->0) = -846.47435331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 78) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1617894E-03 (-0.1381607E-04) number of electron 560.0000032 magnetization augmentation part 41.6756645 magnetization Broyden mixing: rms(total) = 0.15525E-01 rms(broyden)= 0.15525E-01 rms(prec ) = 0.17842E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9882 2.6329 2.4682 2.4682 2.4456 2.2274 2.0935 2.0935 1.8562 1.8562 0.6855 1.6300 1.6300 1.3587 1.3587 0.6974 0.6974 0.7225 0.7225 0.9855 0.8881 0.8881 0.7102 0.7102 0.8716 0.8716 0.1199 0.1199 0.0429 0.3426 0.3426 0.1067 0.5327 0.5327 0.3573 0.3573 0.7338 0.6502 0.6502 0.2808 0.3848 0.3848 0.3887 0.5946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.96062816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86927953 PAW double counting = 82352.02730045 -81955.42451307 entropy T*S EENTRO = 0.04090328 eigenvalues EBANDS = -5198.28087120 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46070194 eV energy without entropy = -846.50160522 energy(sigma->0) = -846.47433636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 79) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) : 0.1066086E-03 (-0.1071820E-04) number of electron 560.0000032 magnetization augmentation part 41.6753717 magnetization Broyden mixing: rms(total) = 0.14888E-01 rms(broyden)= 0.14888E-01 rms(prec ) = 0.17299E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9785 2.7989 2.4981 2.3971 2.3971 1.7994 1.7994 2.0156 2.0156 1.8651 1.7298 1.7298 0.6542 0.7464 0.7464 1.3673 1.3673 0.8543 0.8543 0.3370 0.3370 0.1446 0.8890 0.8890 0.9933 0.6900 0.6900 0.8731 0.8731 0.4331 0.4331 0.0548 0.0734 0.3358 0.3358 0.5570 0.5570 0.7694 0.6050 0.6050 0.2636 0.3521 0.3521 0.3743 0.6002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78040.06250739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87106818 PAW double counting = 82354.69844426 -81958.09864289 entropy T*S EENTRO = 0.04143987 eigenvalues EBANDS = -5198.17822459 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46059533 eV energy without entropy = -846.50203520 energy(sigma->0) = -846.47440862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 80) --------------------------------------- eigenvalue-minimisations : 2517 total energy-change (2. order) :-0.8964137E-04 (-0.3329073E-05) number of electron 560.0000032 magnetization augmentation part 41.6753727 magnetization Broyden mixing: rms(total) = 0.15367E-01 rms(broyden)= 0.15367E-01 rms(prec ) = 0.17687E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9483 2.6472 2.4536 2.3169 2.2009 2.2009 1.0277 1.8331 1.5299 1.5299 0.7688 0.7688 1.3734 1.3734 0.3268 0.5991 0.5991 0.8914 0.8914 0.8177 0.8177 1.1852 0.9171 0.9171 0.8968 0.8968 0.6816 0.6816 0.4629 0.4629 0.0341 0.3216 0.3216 0.1384 0.1906 0.1906 0.6896 0.5969 0.4849 0.4849 0.4100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.99485881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87041055 PAW double counting = 82353.17783104 -81956.57713347 entropy T*S EENTRO = 0.04092294 eigenvalues EBANDS = -5198.24568444 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46068497 eV energy without entropy = -846.50160791 energy(sigma->0) = -846.47432595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 81) --------------------------------------- eigenvalue-minimisations : 4245 total energy-change (2. order) : 0.4271310E-02 (-0.9068192E-05) number of electron 560.0000031 magnetization augmentation part 41.6747586 magnetization Broyden mixing: rms(total) = 0.29632E-01 rms(broyden)= 0.29537E-01 rms(prec ) = 0.34604E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9797 2.6634 2.6634 1.2753 2.4259 2.1920 2.1920 2.0933 2.0933 1.5393 1.5393 0.9857 0.9857 1.4718 1.2243 1.2243 0.5701 0.5701 1.0715 1.0715 0.5677 0.5677 0.8526 0.8526 0.6877 0.6877 0.0535 0.0535 0.4264 0.4264 0.2621 0.2621 0.2754 0.2754 0.7449 0.7449 0.6337 0.5157 0.5157 0.2296 0.2296 0.4490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.27231207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87084240 PAW double counting = 82355.44809029 -81958.84361627 entropy T*S EENTRO = 0.06044615 eigenvalues EBANDS = -5198.98769137 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45641366 eV energy without entropy = -846.51685980 energy(sigma->0) = -846.47656237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 82) --------------------------------------- eigenvalue-minimisations : 3912 total energy-change (2. order) :-0.2950954E-02 ( 0.6921455E-04) number of electron 560.0000032 magnetization augmentation part 41.6752840 magnetization Broyden mixing: rms(total) = 0.16717E-01 rms(broyden)= 0.16652E-01 rms(prec ) = 0.19106E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9917 2.9170 2.9170 2.4265 2.1905 2.1905 2.1055 2.1055 1.6502 1.6502 0.6457 0.9731 0.9731 1.4916 1.3041 1.3041 0.9291 0.9291 0.4007 0.4007 1.0834 1.0834 0.9190 0.9190 0.3995 0.3995 0.7769 0.6511 0.6511 0.5541 0.5541 0.6437 0.6437 0.5522 0.0252 0.3227 0.3227 0.2570 0.2570 0.1402 0.2167 0.3870 0.3870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.64090022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87059595 PAW double counting = 82353.53850435 -81956.93693072 entropy T*S EENTRO = 0.04468249 eigenvalues EBANDS = -5198.60314369 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45936461 eV energy without entropy = -846.50404710 energy(sigma->0) = -846.47425878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 83) --------------------------------------- eigenvalue-minimisations : 4083 total energy-change (2. order) :-0.1426330E-02 (-0.4133059E-04) number of electron 560.0000032 magnetization augmentation part 41.6753099 magnetization Broyden mixing: rms(total) = 0.15033E-01 rms(broyden)= 0.15007E-01 rms(prec ) = 0.17271E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0013 2.9274 2.9274 2.4441 2.3438 2.1609 2.1609 1.9084 1.9084 0.6875 0.8436 0.8436 1.6159 1.6159 0.7643 0.7643 0.9444 0.9444 1.3546 1.3546 1.1088 1.1088 0.8928 0.8928 0.6251 0.6251 0.6558 0.6558 0.8165 0.7593 0.2165 0.2165 0.3965 0.3965 0.0363 0.0831 0.2993 0.2993 0.4969 0.4969 0.5656 0.2096 0.3879 0.3001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.82170903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87184715 PAW double counting = 82349.79181943 -81953.19406155 entropy T*S EENTRO = 0.03990919 eigenvalues EBANDS = -5198.41642337 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46079094 eV energy without entropy = -846.50070014 energy(sigma->0) = -846.47409401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 84) --------------------------------------- eigenvalue-minimisations : 3228 total energy-change (2. order) :-0.5160384E-03 (-0.2068531E-04) number of electron 560.0000032 magnetization augmentation part 41.6753651 magnetization Broyden mixing: rms(total) = 0.14104E-01 rms(broyden)= 0.14100E-01 rms(prec ) = 0.16563E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0059 2.8723 2.8723 2.5336 2.3166 2.1967 2.1967 2.0220 2.0220 0.9842 1.7274 1.0688 1.0688 1.4036 1.4036 1.0276 1.0276 1.2822 1.1489 1.1489 0.2737 0.2737 0.9621 0.9621 0.7908 0.7908 0.4630 0.4630 0.6612 0.6612 0.7676 0.4675 0.4675 0.0210 0.3206 0.3206 0.2138 0.2138 0.6791 0.1962 0.2082 0.5330 0.5330 0.3108 0.3804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.85332691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87234913 PAW double counting = 82347.23894238 -81950.64370840 entropy T*S EENTRO = 0.03875804 eigenvalues EBANDS = -5198.38214844 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46130698 eV energy without entropy = -846.50006502 energy(sigma->0) = -846.47422633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 85) --------------------------------------- eigenvalue-minimisations : 2832 total energy-change (2. order) : 0.1052411E-03 (-0.5922050E-05) number of electron 560.0000032 magnetization augmentation part 41.6754695 magnetization Broyden mixing: rms(total) = 0.14192E-01 rms(broyden)= 0.14192E-01 rms(prec ) = 0.16680E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9975 1.2181 1.4494 1.4494 2.4882 2.4882 2.3557 2.3557 2.1901 2.0249 1.9148 1.9148 1.8003 0.5980 1.1231 1.1231 1.1414 1.1414 0.5732 0.5732 0.8851 0.8851 0.6421 0.6421 0.8382 0.3750 0.3750 0.7060 0.6423 0.6423 0.6200 0.5000 0.5000 0.0383 0.0383 0.3070 0.3070 0.1327 0.4043 0.2474 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.79848212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87093100 PAW double counting = 82346.24915914 -81949.65531829 entropy T*S EENTRO = 0.03925103 eigenvalues EBANDS = -5198.43456972 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46120174 eV energy without entropy = -846.50045277 energy(sigma->0) = -846.47428541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 86) --------------------------------------- eigenvalue-minimisations : 2652 total energy-change (2. order) :-0.5666306E-04 (-0.3384295E-05) number of electron 560.0000032 magnetization augmentation part 41.6752886 magnetization Broyden mixing: rms(total) = 0.14245E-01 rms(broyden)= 0.14245E-01 rms(prec ) = 0.16742E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9941 1.2102 1.4907 1.4907 2.3830 2.3830 2.4203 2.4203 2.2833 2.0349 1.8603 1.7755 1.7755 0.6000 1.3422 1.3422 1.0219 1.0219 0.7055 0.7055 0.4041 0.4041 0.8765 0.8765 0.8404 0.8404 0.4513 0.4513 0.0182 0.1008 0.1008 0.3153 0.3153 0.2366 0.2366 0.5693 0.5693 0.6094 0.6094 0.6097 0.6097 0.4462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.82201990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87353027 PAW double counting = 82344.04848855 -81947.45666642 entropy T*S EENTRO = 0.03927762 eigenvalues EBANDS = -5198.41169575 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46125840 eV energy without entropy = -846.50053603 energy(sigma->0) = -846.47435094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 87) --------------------------------------- eigenvalue-minimisations : 2301 total energy-change (2. order) : 0.2683554E-04 (-0.2569231E-05) number of electron 560.0000032 magnetization augmentation part 41.6751942 magnetization Broyden mixing: rms(total) = 0.13986E-01 rms(broyden)= 0.13986E-01 rms(prec ) = 0.16535E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9920 1.0207 2.2370 2.2370 2.4865 2.4865 2.3291 2.0927 2.0927 2.1630 1.7967 1.4445 1.4445 0.5866 1.0395 1.0395 1.1729 1.1729 0.5802 0.5802 1.1196 1.0307 0.6937 0.6937 0.6824 0.6824 0.7628 0.6757 0.6241 0.6241 0.6118 0.6118 0.0332 0.3806 0.3806 0.1576 0.1576 0.3259 0.3259 0.1346 0.2108 0.3708 0.3708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.75671446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87297888 PAW double counting = 82343.80579620 -81947.21279252 entropy T*S EENTRO = 0.03933365 eigenvalues EBANDS = -5198.47766053 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46123157 eV energy without entropy = -846.50056522 energy(sigma->0) = -846.47434278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 88) --------------------------------------- eigenvalue-minimisations : 3381 total energy-change (2. order) :-0.2812077E-03 (-0.9493163E-05) number of electron 560.0000032 magnetization augmentation part 41.6751100 magnetization Broyden mixing: rms(total) = 0.14803E-01 rms(broyden)= 0.14802E-01 rms(prec ) = 0.17317E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0017 1.1594 2.2434 2.2434 2.4698 2.4698 2.3268 2.1658 2.1658 1.5479 1.5479 2.0093 1.2563 1.2563 1.8078 0.5913 1.1835 1.1835 0.6880 0.6880 1.1364 0.7226 0.7226 0.9136 0.9136 0.6746 0.6746 0.7528 0.6201 0.6201 0.6522 0.5921 0.4050 0.4050 0.0351 0.0581 0.2189 0.2189 0.2703 0.2703 0.1923 0.1923 0.4047 0.4047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.72378926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87258022 PAW double counting = 82343.66184237 -81947.06597557 entropy T*S EENTRO = 0.03843495 eigenvalues EBANDS = -5198.51243271 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46151277 eV energy without entropy = -846.49994772 energy(sigma->0) = -846.47432442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 89) --------------------------------------- eigenvalue-minimisations : 2652 total energy-change (2. order) :-0.3518023E-03 (-0.2746891E-05) number of electron 560.0000032 magnetization augmentation part 41.6751474 magnetization Broyden mixing: rms(total) = 0.15003E-01 rms(broyden)= 0.15002E-01 rms(prec ) = 0.17549E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0243 1.8852 1.8852 2.2873 2.2873 2.5641 2.4701 2.3295 2.3295 1.0648 2.0827 1.9618 1.8107 1.3702 1.3702 1.3093 1.3093 0.4214 1.2203 0.5887 0.5887 0.8155 0.8155 0.9172 0.9172 0.6549 0.6549 0.0467 0.0467 0.1179 0.3287 0.3287 0.2208 0.2208 0.4095 0.4095 0.7595 0.6231 0.6231 0.4065 0.4065 0.3459 0.6579 0.6033 0.6033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.77012588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87229181 PAW double counting = 82344.02923509 -81947.43347427 entropy T*S EENTRO = 0.03756088 eigenvalues EBANDS = -5198.46517943 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46186458 eV energy without entropy = -846.49942546 energy(sigma->0) = -846.47438487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 90) --------------------------------------- eigenvalue-minimisations : 3021 total energy-change (2. order) :-0.1701673E-03 (-0.6580582E-05) number of electron 560.0000032 magnetization augmentation part 41.6753065 magnetization Broyden mixing: rms(total) = 0.15432E-01 rms(broyden)= 0.15432E-01 rms(prec ) = 0.18044E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0275 2.6878 2.1689 2.1689 1.9830 1.9830 2.4494 2.3883 2.0368 2.0368 2.0238 0.9615 0.9615 1.6588 1.6588 1.1477 1.1477 0.6350 0.6350 0.8076 0.8076 0.9666 0.8434 0.8434 0.7974 0.0610 0.0610 0.7029 0.0570 0.3657 0.3657 0.4369 0.4369 0.1820 0.1820 0.5550 0.3755 0.3755 0.2723 0.4032 0.4691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.79481831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87202083 PAW double counting = 82344.85383191 -81948.25773692 entropy T*S EENTRO = 0.03735333 eigenvalues EBANDS = -5198.44051281 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46203474 eV energy without entropy = -846.49938807 energy(sigma->0) = -846.47448585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 91) --------------------------------------- eigenvalue-minimisations : 3309 total energy-change (2. order) : 0.4264856E-03 (-0.9314049E-05) number of electron 560.0000032 magnetization augmentation part 41.6751102 magnetization Broyden mixing: rms(total) = 0.17046E-01 rms(broyden)= 0.17044E-01 rms(prec ) = 0.19450E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0487 2.8069 2.8069 2.6927 1.9042 1.9042 2.4367 2.4076 2.0540 2.0540 2.1159 0.7953 0.7953 1.6636 1.6636 1.1781 1.1781 0.7076 0.7076 0.9669 0.9669 0.7820 0.7820 0.9578 0.7675 0.5476 0.5476 0.0711 0.0711 0.6908 0.3649 0.3649 0.1038 0.1959 0.1959 0.2674 0.2674 0.4364 0.4364 0.3759 0.5062 0.4583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.76505212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87254959 PAW double counting = 82347.49894203 -81950.89850398 entropy T*S EENTRO = 0.03878861 eigenvalues EBANDS = -5198.47615961 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46160826 eV energy without entropy = -846.50039687 energy(sigma->0) = -846.47453779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 92) --------------------------------------- eigenvalue-minimisations : 2544 total energy-change (2. order) :-0.3876973E-03 (-0.1736535E-05) number of electron 560.0000032 magnetization augmentation part 41.6751594 magnetization Broyden mixing: rms(total) = 0.16735E-01 rms(broyden)= 0.16735E-01 rms(prec ) = 0.19222E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0649 3.2553 2.4735 2.4735 1.1097 2.5452 2.5452 2.4121 2.3322 2.3322 1.8663 1.8663 1.8013 1.3526 1.3526 1.3589 0.8076 0.8076 0.6249 0.6249 0.9445 0.9445 0.7441 0.7441 0.1503 0.8015 0.8015 0.8001 0.0526 0.0526 0.3300 0.3300 0.1405 0.1405 0.6852 0.3795 0.3795 0.2592 0.2592 0.4696 0.4696 0.4524 0.4524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.92050820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87376532 PAW double counting = 82348.55360110 -81951.95282902 entropy T*S EENTRO = 0.03820314 eigenvalues EBANDS = -5198.32205552 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46199596 eV energy without entropy = -846.50019910 energy(sigma->0) = -846.47473034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 93) --------------------------------------- eigenvalue-minimisations : 2841 total energy-change (2. order) :-0.4405709E-04 (-0.3220313E-05) number of electron 560.0000032 magnetization augmentation part 41.6749960 magnetization Broyden mixing: rms(total) = 0.16670E-01 rms(broyden)= 0.16670E-01 rms(prec ) = 0.19185E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0411 2.9675 2.4272 2.4272 1.1727 2.4061 2.4061 2.4224 2.3442 2.3442 1.9438 1.7764 1.7764 1.4884 1.4884 1.4161 0.2976 0.8572 0.8572 0.9427 0.9427 0.7464 0.7464 0.5391 0.5391 0.8569 0.8569 0.8607 0.0185 0.1126 0.1126 0.1211 0.1211 0.2682 0.2682 0.6674 0.4458 0.4458 0.2690 0.2690 0.4239 0.4239 0.4833 0.4645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.94640632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87407372 PAW double counting = 82348.81805718 -81952.21744230 entropy T*S EENTRO = 0.03817837 eigenvalues EBANDS = -5198.29632788 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46204001 eV energy without entropy = -846.50021839 energy(sigma->0) = -846.47476614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 94) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.7384502E-04 (-0.8660182E-07) number of electron 560.0000032 magnetization augmentation part 41.6750074 magnetization Broyden mixing: rms(total) = 0.16581E-01 rms(broyden)= 0.16581E-01 rms(prec ) = 0.19119E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0457 1.4721 2.9597 2.4393 2.4393 2.3891 2.3891 2.4152 2.4152 2.3662 2.0161 1.7496 1.7496 1.5068 1.5068 1.4056 0.8519 0.8519 0.9458 0.9458 0.8890 0.8890 0.5648 0.5648 0.6483 0.6483 0.7344 0.7344 0.1357 0.1357 0.0533 0.0533 0.3379 0.3379 0.1541 0.1541 0.6874 0.2684 0.2684 0.5999 0.4376 0.4376 0.4995 0.4995 0.4640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.97587986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87426001 PAW double counting = 82349.03340615 -81952.43308315 entropy T*S EENTRO = 0.03803386 eigenvalues EBANDS = -5198.26667809 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46211386 eV energy without entropy = -846.50014771 energy(sigma->0) = -846.47479181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 95) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.7468426E-04 (-0.8575827E-06) number of electron 560.0000032 magnetization augmentation part 41.6749049 magnetization Broyden mixing: rms(total) = 0.16988E-01 rms(broyden)= 0.16988E-01 rms(prec ) = 0.19524E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0549 1.8171 2.8792 2.4031 2.4031 2.1067 2.1067 2.4030 2.4030 2.3274 1.8438 1.8438 1.3839 1.3839 1.3667 1.3667 0.7274 0.7274 0.8466 0.8466 0.4072 0.4072 0.8899 0.8899 0.6601 0.6601 0.7261 0.6228 0.6228 0.0071 0.4937 0.4937 0.1263 0.1659 0.1659 0.2994 0.2994 0.2230 0.2230 0.3727 0.2550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.98519309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87462807 PAW double counting = 82348.92672100 -81952.32623443 entropy T*S EENTRO = 0.03790769 eigenvalues EBANDS = -5198.25784501 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46218854 eV energy without entropy = -846.50009623 energy(sigma->0) = -846.47482444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 96) --------------------------------------- eigenvalue-minimisations : 3273 total energy-change (2. order) : 0.6127152E-04 (-0.1487409E-04) number of electron 560.0000032 magnetization augmentation part 41.6753398 magnetization Broyden mixing: rms(total) = 0.18814E-01 rms(broyden)= 0.18813E-01 rms(prec ) = 0.21155E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0645 2.8343 2.8481 2.1139 2.1139 2.4090 2.4090 2.3983 2.3983 2.1909 1.8988 1.8988 1.3776 1.3776 1.4063 1.2060 0.7588 0.7588 0.8924 0.8924 0.8366 0.8366 0.3180 0.3180 0.8064 0.6082 0.6082 0.6502 0.6502 0.0074 0.5888 0.5448 0.1644 0.1644 0.4385 0.4385 0.2828 0.2828 0.1454 0.2573 0.2573 0.2548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.79316188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87001492 PAW double counting = 82348.04377420 -81951.44093047 entropy T*S EENTRO = 0.03735360 eigenvalues EBANDS = -5198.44700487 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46212727 eV energy without entropy = -846.49948087 energy(sigma->0) = -846.47457847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 97) --------------------------------------- eigenvalue-minimisations : 4317 total energy-change (2. order) :-0.1049422E-02 (-0.3456039E-04) number of electron 560.0000032 magnetization augmentation part 41.6753023 magnetization Broyden mixing: rms(total) = 0.21153E-01 rms(broyden)= 0.21148E-01 rms(prec ) = 0.23570E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0665 2.3718 2.8660 2.1302 2.1302 2.4173 2.4173 2.3528 2.3528 2.0907 1.9761 1.9761 0.6806 1.5107 1.3939 1.3939 1.0343 1.0343 1.1982 0.6526 0.6526 0.9422 0.9422 0.0787 0.6059 0.6059 0.7458 0.7458 0.7441 0.6546 0.6546 0.0112 0.3501 0.3501 0.1927 0.1927 0.5048 0.5048 0.1483 0.2958 0.2958 0.2567 0.3381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.93533093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87117903 PAW double counting = 82346.75744256 -81950.15313785 entropy T*S EENTRO = 0.03500916 eigenvalues EBANDS = -5198.30616589 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46317669 eV energy without entropy = -846.49818585 energy(sigma->0) = -846.47484641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 98) --------------------------------------- eigenvalue-minimisations : 3444 total energy-change (2. order) :-0.7190052E-03 (-0.6546099E-04) number of electron 560.0000032 magnetization augmentation part 41.6749668 magnetization Broyden mixing: rms(total) = 0.23041E-01 rms(broyden)= 0.23038E-01 rms(prec ) = 0.25678E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0791 3.7601 2.6414 2.2439 2.2439 2.3710 2.3710 2.2508 2.2508 2.0725 2.0725 2.0521 1.4903 1.4018 1.4018 0.9908 0.9908 1.2212 0.6400 0.6400 0.9339 0.9339 0.6134 0.6134 0.7931 0.6663 0.6663 0.0048 0.1215 0.1215 0.6269 0.6269 0.6230 0.6230 0.5889 0.4301 0.4301 0.1140 0.3173 0.3173 0.3595 0.2095 0.2890 0.2697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.98644953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87271652 PAW double counting = 82344.65144999 -81948.04835256 entropy T*S EENTRO = 0.03363886 eigenvalues EBANDS = -5198.25472620 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46389570 eV energy without entropy = -846.49753456 energy(sigma->0) = -846.47510865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 99) --------------------------------------- eigenvalue-minimisations : 3471 total energy-change (2. order) :-0.4383331E-03 (-0.3556280E-04) number of electron 560.0000032 magnetization augmentation part 41.6749871 magnetization Broyden mixing: rms(total) = 0.24884E-01 rms(broyden)= 0.24883E-01 rms(prec ) = 0.27612E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0630 2.9119 2.2444 2.2444 2.6260 2.3088 2.3088 2.3547 2.3547 0.7469 2.0084 2.0084 2.0439 1.0502 1.0502 1.5620 1.4067 1.4067 0.6460 0.6460 1.2377 0.9114 0.9114 0.7215 0.7215 0.7262 0.7262 0.7857 0.0162 0.0162 0.6269 0.6269 0.6590 0.6066 0.6066 0.4144 0.4144 0.1640 0.1640 0.2992 0.2992 0.1785 0.2711 0.3347 0.4037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.94620281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87329468 PAW double counting = 82342.88460392 -81946.28338986 entropy T*S EENTRO = 0.03285548 eigenvalues EBANDS = -5198.29332267 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46433403 eV energy without entropy = -846.49718951 energy(sigma->0) = -846.47528586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 100) --------------------------------------- eigenvalue-minimisations : 2922 total energy-change (2. order) :-0.1124354E-03 (-0.6250740E-05) number of electron 560.0000033 magnetization augmentation part 41.6750089 magnetization Broyden mixing: rms(total) = 0.25579E-01 rms(broyden)= 0.25579E-01 rms(prec ) = 0.28290E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0647 2.9745 2.6844 2.4659 2.4659 2.3347 2.3347 2.2838 1.5986 1.5986 1.8328 1.8328 1.6182 1.5819 1.5819 1.3048 0.6735 0.6735 0.8338 0.8338 0.2143 0.2143 0.8388 0.8388 0.7525 0.7525 0.6630 0.6630 0.6374 0.6374 0.0077 0.2200 0.2200 0.4629 0.3892 0.3892 0.3543 0.1729 0.1729 0.2404 0.2404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.93541381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87342529 PAW double counting = 82342.60525447 -81946.00450719 entropy T*S EENTRO = 0.03264919 eigenvalues EBANDS = -5198.30368164 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46444647 eV energy without entropy = -846.49709565 energy(sigma->0) = -846.47532953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 101) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) :-0.8834111E-03 (-0.6336120E-05) number of electron 560.0000033 magnetization augmentation part 41.6751142 magnetization Broyden mixing: rms(total) = 0.25506E-01 rms(broyden)= 0.25506E-01 rms(prec ) = 0.28502E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0323 1.6719 2.5297 2.5297 2.2837 2.2837 2.3741 2.3741 1.6421 1.6421 1.8302 1.8302 1.7754 1.7754 1.4308 1.4308 0.4869 0.6557 0.6557 1.0936 0.8731 0.8731 0.8035 0.6841 0.6841 0.6982 0.6982 0.6621 0.6621 0.1048 0.1048 0.0104 0.5154 0.5154 0.3715 0.3715 0.4172 0.1664 0.1664 0.1488 0.2412 0.2568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78040.08016730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87269932 PAW double counting = 82341.16333343 -81944.56266920 entropy T*S EENTRO = 0.03176415 eigenvalues EBANDS = -5198.15811750 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46532988 eV energy without entropy = -846.49709403 energy(sigma->0) = -846.47591793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 102) --------------------------------------- eigenvalue-minimisations : 2418 total energy-change (2. order) : 0.5830848E-03 (-0.2378831E-05) number of electron 560.0000033 magnetization augmentation part 41.6750884 magnetization Broyden mixing: rms(total) = 0.25221E-01 rms(broyden)= 0.25221E-01 rms(prec ) = 0.28092E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0396 1.5292 1.5292 2.5225 2.5225 2.4094 2.3309 2.2517 2.2517 1.6521 1.6521 1.7870 1.7870 1.7910 1.7910 1.3993 1.3993 0.9955 0.9955 1.0479 0.4812 0.4812 0.7823 0.7823 0.8091 0.6921 0.6921 0.5959 0.5959 0.6152 0.4714 0.4714 0.2316 0.2316 0.0027 0.3379 0.3379 0.1461 0.1461 0.2075 0.2075 0.2342 0.4665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78040.00170882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87291459 PAW double counting = 82341.61359621 -81945.01363923 entropy T*S EENTRO = 0.03239069 eigenvalues EBANDS = -5198.23612746 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46474679 eV energy without entropy = -846.49713748 energy(sigma->0) = -846.47554369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 103) --------------------------------------- eigenvalue-minimisations : 3012 total energy-change (2. order) : 0.5894885E-03 (-0.6156959E-05) number of electron 560.0000032 magnetization augmentation part 41.6751108 magnetization Broyden mixing: rms(total) = 0.24173E-01 rms(broyden)= 0.24173E-01 rms(prec ) = 0.26928E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1079 5.2040 2.2764 2.2764 2.4678 2.4678 2.4072 2.4072 2.0366 2.0366 1.7253 1.7054 1.7054 1.2928 1.2928 1.3859 1.1622 1.1622 1.1023 0.6719 0.6719 0.8586 0.8586 0.8861 0.7579 0.7579 0.1418 0.1418 0.5620 0.5620 0.2722 0.2722 0.0170 0.1873 0.1873 0.1469 0.3528 0.3528 0.2537 0.3157 0.6084 0.6084 0.5954 0.4866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.93076347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87332866 PAW double counting = 82341.88309673 -81945.28432979 entropy T*S EENTRO = 0.03306156 eigenvalues EBANDS = -5198.30637822 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46415730 eV energy without entropy = -846.49721886 energy(sigma->0) = -846.47517782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 104) --------------------------------------- eigenvalue-minimisations : 2283 total energy-change (2. order) :-0.3678107E-03 (-0.1333223E-05) number of electron 560.0000033 magnetization augmentation part 41.6751096 magnetization Broyden mixing: rms(total) = 0.24545E-01 rms(broyden)= 0.24544E-01 rms(prec ) = 0.27356E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1114 5.7179 2.3325 2.3325 2.4953 2.4953 2.3965 2.3965 2.0176 2.0176 1.6962 1.6805 1.6805 1.3664 1.3664 1.2931 1.2931 1.1008 1.1008 0.4729 0.4729 0.8572 0.8572 0.2025 0.2025 0.7216 0.7216 0.8919 0.0160 0.2877 0.2877 0.6729 0.6729 0.7143 0.5812 0.5812 0.5177 0.5177 0.3811 0.3811 0.2035 0.2035 0.1579 0.2221 0.3220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.95883972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87290522 PAW double counting = 82341.87304618 -81945.27350612 entropy T*S EENTRO = 0.03259942 eigenvalues EBANDS = -5198.27855733 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46452511 eV energy without entropy = -846.49712454 energy(sigma->0) = -846.47539159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 105) --------------------------------------- eigenvalue-minimisations : 2535 total energy-change (2. order) :-0.2670620E-03 (-0.2914325E-05) number of electron 560.0000033 magnetization augmentation part 41.6751131 magnetization Broyden mixing: rms(total) = 0.25468E-01 rms(broyden)= 0.25468E-01 rms(prec ) = 0.28306E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0459 1.5220 1.5220 2.5065 2.5065 2.3102 2.3102 1.8853 1.8853 2.0968 2.0968 1.8779 1.8779 1.5118 1.3154 1.3154 1.0898 1.0898 0.9005 0.9005 0.3119 0.3119 0.8027 0.8027 0.8810 0.6576 0.6576 0.7919 0.0139 0.5715 0.5715 0.4199 0.4199 0.1236 0.1236 0.2133 0.2133 0.2060 0.3869 0.3869 0.4495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.95309120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87226344 PAW double counting = 82342.12732779 -81945.52685323 entropy T*S EENTRO = 0.03224808 eigenvalues EBANDS = -5198.28451429 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46479218 eV energy without entropy = -846.49704026 energy(sigma->0) = -846.47554154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 106) --------------------------------------- eigenvalue-minimisations : 4578 total energy-change (2. order) : 0.2471248E-02 (-0.8875706E-04) number of electron 560.0000032 magnetization augmentation part 41.6750482 magnetization Broyden mixing: rms(total) = 0.20063E-01 rms(broyden)= 0.20054E-01 rms(prec ) = 0.22620E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0518 1.8436 1.8436 1.9488 1.9488 2.4891 2.4891 2.2813 2.2813 2.2749 2.0152 1.8621 1.8621 1.5459 1.3205 1.3205 1.0764 1.0764 0.7514 0.7514 0.2669 0.2669 0.8610 0.8610 0.7037 0.7037 0.8700 0.0018 0.7993 0.1398 0.1398 0.2061 0.2061 0.2021 0.5347 0.5347 0.6199 0.3984 0.3984 0.5125 0.5125 0.4015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.84178518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87508554 PAW double counting = 82339.84445183 -81943.25185241 entropy T*S EENTRO = 0.03585596 eigenvalues EBANDS = -5198.39190390 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46232093 eV energy without entropy = -846.49817689 energy(sigma->0) = -846.47427292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 107) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) : 0.2774157E-04 (-0.8649020E-04) number of electron 560.0000032 magnetization augmentation part 41.6747328 magnetization Broyden mixing: rms(total) = 0.17811E-01 rms(broyden)= 0.17809E-01 rms(prec ) = 0.20286E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0263 1.4633 1.4633 2.5744 1.9085 1.9085 2.4475 2.2792 2.2792 2.2345 1.9725 1.8628 1.8628 1.4611 1.4611 1.4727 1.1321 1.1321 1.0380 0.8106 0.8106 0.8690 0.8690 0.7105 0.7105 0.2090 0.2090 0.7692 0.7692 0.0050 0.5570 0.5570 0.1291 0.1291 0.2682 0.2682 0.1406 0.2054 0.4074 0.4074 0.4690 0.4690 0.4007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.88414119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87517763 PAW double counting = 82339.86867209 -81943.27606704 entropy T*S EENTRO = 0.03616355 eigenvalues EBANDS = -5198.34992546 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46229319 eV energy without entropy = -846.49845674 energy(sigma->0) = -846.47434771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 108) --------------------------------------- eigenvalue-minimisations : 2148 total energy-change (2. order) : 0.2102209E-03 (-0.8131095E-06) number of electron 560.0000032 magnetization augmentation part 41.6747111 magnetization Broyden mixing: rms(total) = 0.18070E-01 rms(broyden)= 0.18070E-01 rms(prec ) = 0.20493E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0263 1.2464 1.2464 2.6353 2.4389 1.9154 1.9154 2.2630 2.2630 2.2279 2.0523 2.0523 1.7376 1.6381 1.6381 1.3672 1.3672 0.3500 1.0513 1.0513 0.9695 0.9695 0.8701 0.8701 0.6967 0.6967 0.8406 0.1207 0.6170 0.6170 0.3596 0.3596 0.0463 0.1228 0.1228 0.1178 0.1888 0.5298 0.5298 0.4414 0.4414 0.2955 0.4501 0.4017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.83243360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87460943 PAW double counting = 82339.64351715 -81943.05046899 entropy T*S EENTRO = 0.03662727 eigenvalues EBANDS = -5198.40176145 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46208297 eV energy without entropy = -846.49871024 energy(sigma->0) = -846.47429206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 109) --------------------------------------- eigenvalue-minimisations : 2481 total energy-change (2. order) : 0.2029448E-03 (-0.2977360E-05) number of electron 560.0000032 magnetization augmentation part 41.6747276 magnetization Broyden mixing: rms(total) = 0.18407E-01 rms(broyden)= 0.18407E-01 rms(prec ) = 0.20757E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0855 3.6967 2.6190 2.5041 2.5041 2.4534 2.0031 2.0031 2.2418 2.0465 2.0465 1.7827 1.7827 1.5757 1.3450 1.3450 0.5681 0.5681 1.0902 1.0902 0.7191 0.7191 0.9137 0.9137 0.9013 0.9013 0.8407 0.6690 0.6690 0.0032 0.2459 0.2459 0.1514 0.1514 0.5850 0.5850 0.4699 0.4699 0.1431 0.1776 0.5020 0.3512 0.3512 0.4072 0.4072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.82309142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87422206 PAW double counting = 82339.51354722 -81942.91998878 entropy T*S EENTRO = 0.03722116 eigenvalues EBANDS = -5198.41161749 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46188002 eV energy without entropy = -846.49910119 energy(sigma->0) = -846.47428708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 110) --------------------------------------- eigenvalue-minimisations : 2283 total energy-change (2. order) :-0.1913128E-03 (-0.2345435E-05) number of electron 560.0000032 magnetization augmentation part 41.6747721 magnetization Broyden mixing: rms(total) = 0.17800E-01 rms(broyden)= 0.17800E-01 rms(prec ) = 0.20193E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2035 5.9598 2.7805 2.7805 2.4630 2.3967 2.3967 2.2961 2.1144 2.1144 1.8812 1.5680 1.5680 1.2677 1.2677 1.4504 0.3997 0.3997 1.0370 1.0370 1.0690 1.0690 0.8748 0.8748 0.6631 0.6631 0.0052 0.4557 0.4557 0.1798 0.1798 0.5877 0.5877 0.1890 0.2450 0.4579 0.4579 0.3377 0.4496 0.5794 0.5794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.80276921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87461690 PAW double counting = 82339.27036526 -81942.67746600 entropy T*S EENTRO = 0.03658638 eigenvalues EBANDS = -5198.43123188 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46207133 eV energy without entropy = -846.49865771 energy(sigma->0) = -846.47426679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 111) --------------------------------------- eigenvalue-minimisations : 3831 total energy-change (2. order) :-0.7822735E-03 (-0.4145015E-04) number of electron 560.0000032 magnetization augmentation part 41.6745253 magnetization Broyden mixing: rms(total) = 0.14733E-01 rms(broyden)= 0.14727E-01 rms(prec ) = 0.17609E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2195 6.9538 2.7747 2.7747 2.4705 2.3656 2.3656 2.1225 2.1225 2.0247 2.0247 1.8781 1.5796 1.4455 1.2159 1.2159 1.0690 1.0690 0.3554 0.3554 1.1387 1.0891 1.0891 0.6557 0.6557 0.9051 0.0040 0.5256 0.5256 0.2017 0.2017 0.1376 0.6547 0.6547 0.4591 0.4591 0.2671 0.5413 0.4194 0.4194 0.3666 0.4447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.90617919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87983997 PAW double counting = 82341.01686365 -81944.42720564 entropy T*S EENTRO = 0.03450807 eigenvalues EBANDS = -5198.32850769 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46285361 eV energy without entropy = -846.49736167 energy(sigma->0) = -846.47435630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 112) --------------------------------------- eigenvalue-minimisations : 3525 total energy-change (2. order) :-0.5958960E-03 (-0.2424150E-04) number of electron 560.0000032 magnetization augmentation part 41.6744607 magnetization Broyden mixing: rms(total) = 0.15006E-01 rms(broyden)= 0.15003E-01 rms(prec ) = 0.18136E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2186 7.1736 2.7617 2.7617 2.4675 2.3597 2.3597 2.1791 2.0252 2.0252 2.1040 1.8276 1.5837 1.2509 1.2509 1.4050 1.0748 1.0748 0.8776 0.8776 0.3908 0.3908 1.1494 1.0475 1.0475 0.0003 0.1522 0.1522 0.5042 0.5042 0.9156 0.1576 0.2578 0.2578 0.4054 0.4054 0.5381 0.5381 0.6576 0.6576 0.6409 0.4429 0.5271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.88364206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87999392 PAW double counting = 82341.86163898 -81945.27271953 entropy T*S EENTRO = 0.03327055 eigenvalues EBANDS = -5198.34981858 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46344950 eV energy without entropy = -846.49672005 energy(sigma->0) = -846.47453969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 113) --------------------------------------- eigenvalue-minimisations : 3606 total energy-change (2. order) :-0.5566102E-03 (-0.1436892E-04) number of electron 560.0000032 magnetization augmentation part 41.6743340 magnetization Broyden mixing: rms(total) = 0.15777E-01 rms(broyden)= 0.15775E-01 rms(prec ) = 0.19111E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2486 8.6709 2.7912 2.5994 2.5994 2.4083 2.3258 2.1694 2.1694 1.9997 1.9997 1.8368 1.0608 1.0608 1.5909 1.2656 1.2656 1.4091 1.0582 1.0582 1.1084 1.0522 1.0522 0.9288 0.6123 0.6123 0.0398 0.0537 0.1612 0.1612 0.2968 0.2968 0.6745 0.6745 0.2061 0.2677 0.6316 0.6316 0.5089 0.5089 0.4335 0.4335 0.4562 0.5460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.90850242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87973803 PAW double counting = 82341.45657491 -81944.86818690 entropy T*S EENTRO = 0.03242838 eigenvalues EBANDS = -5198.32388534 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46400611 eV energy without entropy = -846.49643449 energy(sigma->0) = -846.47481557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 114) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3547014E-03 (-0.1291997E-04) number of electron 560.0000032 magnetization augmentation part 41.6742007 magnetization Broyden mixing: rms(total) = 0.15992E-01 rms(broyden)= 0.15992E-01 rms(prec ) = 0.19182E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2532 9.3085 2.7933 2.6065 2.6065 2.4083 2.2965 2.1753 2.1753 2.1209 1.8739 1.8739 1.6307 1.0592 1.0592 1.2597 1.2597 1.4080 1.0678 1.0678 1.1671 1.0838 1.0838 0.6019 0.6019 0.9170 0.0089 0.1442 0.1442 0.2934 0.2934 0.4091 0.4091 0.1839 0.6748 0.6748 0.2685 0.4291 0.4291 0.5050 0.5050 0.6329 0.6329 0.4485 0.5485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.88307870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88006724 PAW double counting = 82342.03850357 -81945.45024900 entropy T*S EENTRO = 0.03302471 eigenvalues EBANDS = -5198.34974646 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46365141 eV energy without entropy = -846.49667612 energy(sigma->0) = -846.47465965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 115) --------------------------------------- eigenvalue-minimisations : 1905 total energy-change (2. order) :-0.5662226E-04 (-0.1186997E-05) number of electron 560.0000032 magnetization augmentation part 41.6741830 magnetization Broyden mixing: rms(total) = 0.15889E-01 rms(broyden)= 0.15889E-01 rms(prec ) = 0.19098E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2856 10.3509 2.8972 2.5410 2.4133 2.4133 2.3125 2.2062 2.0017 2.0017 1.9279 1.7276 1.4350 1.4350 1.0335 1.0335 1.2948 1.1241 1.1241 1.0512 0.6701 0.6701 0.8222 0.8222 0.0058 0.0058 0.2070 0.2070 0.5761 0.5761 0.1865 0.1865 0.4787 0.4787 0.1879 0.2830 0.4796 0.4796 0.6084 0.6084 0.5592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.88288288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88010449 PAW double counting = 82341.95425688 -81945.36603902 entropy T*S EENTRO = 0.03292256 eigenvalues EBANDS = -5198.34989730 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46370803 eV energy without entropy = -846.49663060 energy(sigma->0) = -846.47468222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 116) --------------------------------------- eigenvalue-minimisations : 2043 total energy-change (2. order) : 0.2084300E-03 (-0.7039384E-06) number of electron 560.0000032 magnetization augmentation part 41.6741465 magnetization Broyden mixing: rms(total) = 0.15930E-01 rms(broyden)= 0.15930E-01 rms(prec ) = 0.19071E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2745 9.3422 2.8949 2.5385 2.4502 2.4502 2.3517 2.1759 2.1759 2.1501 2.0851 1.8301 1.2280 1.2280 1.4930 1.4930 1.2057 1.0812 1.0812 0.5845 0.5845 0.9807 0.9807 0.7982 0.7982 0.0038 0.1938 0.1938 0.0934 0.1506 0.1506 0.5818 0.5818 0.6228 0.6228 0.4992 0.4992 0.2322 0.3397 0.5640 0.5071 0.4348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.88211611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88043308 PAW double counting = 82340.71868635 -81944.13134467 entropy T*S EENTRO = 0.03331849 eigenvalues EBANDS = -5198.35030397 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46349960 eV energy without entropy = -846.49681809 energy(sigma->0) = -846.47460577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 117) --------------------------------------- eigenvalue-minimisations : 2769 total energy-change (2. order) : 0.2891424E-03 (-0.3830264E-05) number of electron 560.0000032 magnetization augmentation part 41.6740463 magnetization Broyden mixing: rms(total) = 0.15831E-01 rms(broyden)= 0.15831E-01 rms(prec ) = 0.18854E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2748 9.4144 2.8895 2.4728 2.4728 2.1900 2.1900 2.3219 2.2849 2.2849 2.1402 1.2317 1.2317 1.6648 1.6648 1.6270 1.3790 1.3790 1.3100 0.6552 0.6552 0.9141 0.8002 0.8002 0.7394 0.7394 0.0070 0.2225 0.2225 0.0798 0.1684 0.1684 0.5343 0.5343 0.2121 0.2989 0.2989 0.5401 0.5401 0.6549 0.5161 0.5161 0.5737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.88232087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88063797 PAW double counting = 82339.94749602 -81943.35998511 entropy T*S EENTRO = 0.03386991 eigenvalues EBANDS = -5198.35073560 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46321046 eV energy without entropy = -846.49708037 energy(sigma->0) = -846.47450043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 118) --------------------------------------- eigenvalue-minimisations : 2814 total energy-change (2. order) : 0.1094885E-03 (-0.5056289E-05) number of electron 560.0000032 magnetization augmentation part 41.6739668 magnetization Broyden mixing: rms(total) = 0.16031E-01 rms(broyden)= 0.16030E-01 rms(prec ) = 0.18962E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2533 8.7815 2.6449 2.4095 2.4095 2.4853 2.4853 2.3587 2.0873 2.0873 2.0620 1.2477 1.2477 1.6969 1.6969 1.6318 1.4339 1.4339 0.5951 0.5951 1.1113 1.1113 0.9181 0.9181 0.6455 0.6455 0.0059 0.1954 0.1954 0.1072 0.1716 0.1716 0.6351 0.6351 0.4874 0.4874 0.2552 0.2929 0.7506 0.5877 0.5877 0.6192 0.5004 0.4671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.93531663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88047997 PAW double counting = 82339.49771102 -81942.90919391 entropy T*S EENTRO = 0.03424368 eigenvalues EBANDS = -5198.29885233 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46310097 eV energy without entropy = -846.49734466 energy(sigma->0) = -846.47451553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 119) --------------------------------------- eigenvalue-minimisations : 2148 total energy-change (2. order) :-0.1599533E-03 (-0.1219539E-05) number of electron 560.0000032 magnetization augmentation part 41.6740647 magnetization Broyden mixing: rms(total) = 0.16141E-01 rms(broyden)= 0.16141E-01 rms(prec ) = 0.19090E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2382 7.7441 2.6335 2.4613 2.4613 2.4190 2.4190 2.3862 2.1779 2.1779 2.0629 1.2766 1.2766 1.7630 1.7630 1.5076 1.5076 1.3623 1.1948 1.1948 1.0916 1.0916 0.8732 0.8732 0.6177 0.6177 0.8351 0.0190 0.0190 0.2306 0.2306 0.6063 0.6063 0.5146 0.5146 0.1995 0.1995 0.1919 0.3304 0.3304 0.4364 0.4364 0.6287 0.6287 0.5699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.91766419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87985412 PAW double counting = 82338.65529912 -81942.06649712 entropy T*S EENTRO = 0.03382984 eigenvalues EBANDS = -5198.31590992 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46326093 eV energy without entropy = -846.49709077 energy(sigma->0) = -846.47453754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 120) --------------------------------------- eigenvalue-minimisations : 2796 total energy-change (2. order) :-0.4089501E-03 (-0.4724231E-05) number of electron 560.0000032 magnetization augmentation part 41.6740725 magnetization Broyden mixing: rms(total) = 0.16628E-01 rms(broyden)= 0.16627E-01 rms(prec ) = 0.19680E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1482 2.2557 2.2557 2.6708 2.6708 2.4569 2.4569 2.2744 2.2744 1.8829 1.8829 1.9474 1.7430 1.6801 1.6801 1.1550 1.1550 1.3208 1.0153 1.0153 1.1888 0.7005 0.7005 0.1628 0.1628 0.0404 0.0404 0.9156 0.9156 0.1817 0.1817 0.2921 0.2921 0.5358 0.5358 0.6884 0.6884 0.6307 0.5129 0.3835 0.3835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.95257639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87960228 PAW double counting = 82337.50846276 -81940.91961900 entropy T*S EENTRO = 0.03312765 eigenvalues EBANDS = -5198.28049440 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46366988 eV energy without entropy = -846.49679753 energy(sigma->0) = -846.47471243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 121) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) :-0.3521520E-03 (-0.6243282E-05) number of electron 560.0000032 magnetization augmentation part 41.6742283 magnetization Broyden mixing: rms(total) = 0.16997E-01 rms(broyden)= 0.16997E-01 rms(prec ) = 0.20191E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1477 2.3600 2.3600 2.7781 2.6105 2.4506 2.4506 2.3263 2.1192 2.1192 1.8606 1.8606 1.7294 1.6449 1.6449 1.1368 1.1368 1.4007 1.1078 1.1078 1.1743 0.7330 0.7330 0.9492 0.9492 0.0028 0.2324 0.2324 0.7046 0.7046 0.1849 0.1849 0.1616 0.3041 0.3041 0.2429 0.5360 0.5360 0.3939 0.3939 0.5865 0.6082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.97866843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87949139 PAW double counting = 82336.61044496 -81940.02202976 entropy T*S EENTRO = 0.03259238 eigenvalues EBANDS = -5198.25367979 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46402203 eV energy without entropy = -846.49661441 energy(sigma->0) = -846.47488616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 122) --------------------------------------- eigenvalue-minimisations : 2859 total energy-change (2. order) : 0.7658618E-04 (-0.4725147E-05) number of electron 560.0000032 magnetization augmentation part 41.6742686 magnetization Broyden mixing: rms(total) = 0.17390E-01 rms(broyden)= 0.17390E-01 rms(prec ) = 0.20543E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1877 3.1604 3.1604 2.8098 2.6367 2.4291 2.4291 2.3370 2.0821 2.0821 2.0943 1.7819 1.7819 1.7833 1.3106 1.3106 1.4121 1.3773 1.1834 1.1834 1.0575 1.0575 0.7511 0.7511 0.1885 0.1885 0.0006 0.9302 0.6773 0.6773 0.1694 0.1694 0.1255 0.2569 0.2569 0.5042 0.5042 0.3780 0.3780 0.6708 0.6708 0.6260 0.5477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.99115032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87979712 PAW double counting = 82336.55283935 -81939.96461511 entropy T*S EENTRO = 0.03276895 eigenvalues EBANDS = -5198.24141266 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46394544 eV energy without entropy = -846.49671439 energy(sigma->0) = -846.47486842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 123) --------------------------------------- eigenvalue-minimisations : 2049 total energy-change (2. order) : 0.5338375E-04 (-0.4061773E-06) number of electron 560.0000032 magnetization augmentation part 41.6742286 magnetization Broyden mixing: rms(total) = 0.17325E-01 rms(broyden)= 0.17325E-01 rms(prec ) = 0.20470E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1809 3.0589 3.0589 2.8111 2.6377 2.4628 2.4628 2.2433 2.2433 2.1275 1.8595 1.8595 1.7637 1.7637 1.4247 1.4247 1.4725 1.3710 1.2644 1.2644 0.3249 0.3249 0.7691 0.7691 1.0013 1.0013 0.0139 0.6562 0.6562 0.2070 0.2070 0.8003 0.8003 0.1152 0.2400 0.2400 0.3896 0.3896 0.5575 0.5575 0.3765 0.6469 0.5790 0.5790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78040.02348061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88017476 PAW double counting = 82336.34424570 -81939.75608239 entropy T*S EENTRO = 0.03293949 eigenvalues EBANDS = -5198.20951623 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46389206 eV energy without entropy = -846.49683155 energy(sigma->0) = -846.47487189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 124) --------------------------------------- eigenvalue-minimisations : 2121 total energy-change (2. order) :-0.2529318E-03 (-0.7153945E-06) number of electron 560.0000032 magnetization augmentation part 41.6742688 magnetization Broyden mixing: rms(total) = 0.17443E-01 rms(broyden)= 0.17443E-01 rms(prec ) = 0.20647E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1664 2.9411 2.6508 2.6508 2.3130 2.3130 2.6156 2.4514 2.4514 2.1060 2.1060 2.1331 0.6904 1.4863 1.4863 1.7042 1.7042 1.4358 1.4358 1.2469 1.2469 1.0183 1.0183 0.7604 0.7604 0.9402 0.7237 0.7237 0.1153 0.1153 0.0252 0.5582 0.5582 0.3808 0.3808 0.1642 0.1642 0.2278 0.2278 0.7038 0.5908 0.5908 0.3765 0.4475 0.5822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78040.01190195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87961569 PAW double counting = 82336.20900648 -81939.62061663 entropy T*S EENTRO = 0.03247287 eigenvalues EBANDS = -5198.22054867 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46414499 eV energy without entropy = -846.49661786 energy(sigma->0) = -846.47496928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 125) --------------------------------------- eigenvalue-minimisations : 2535 total energy-change (2. order) :-0.1994891E-03 (-0.3116249E-05) number of electron 560.0000032 magnetization augmentation part 41.6742925 magnetization Broyden mixing: rms(total) = 0.17812E-01 rms(broyden)= 0.17811E-01 rms(prec ) = 0.21077E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1911 3.0469 3.0469 2.9974 2.5286 2.5286 2.3495 2.3495 2.1660 2.0178 1.9598 1.3306 1.3306 1.7151 1.4836 1.4836 1.4711 1.3062 0.8279 0.8279 0.9704 0.9704 0.1744 0.1744 0.9020 0.9020 0.7859 0.7859 0.0802 0.1693 0.1693 0.1467 0.4596 0.4596 0.3477 0.3477 0.6258 0.6258 0.4519 0.7042 0.6220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.99725202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87936727 PAW double counting = 82336.19165166 -81939.60312265 entropy T*S EENTRO = 0.03212320 eigenvalues EBANDS = -5198.23493917 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46434448 eV energy without entropy = -846.49646768 energy(sigma->0) = -846.47505221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 126) --------------------------------------- eigenvalue-minimisations : 4830 total energy-change (2. order) : 0.1719572E-01 (-0.1800959E-02) number of electron 560.0000031 magnetization augmentation part 41.6720209 magnetization Broyden mixing: rms(total) = 0.53770E-01 rms(broyden)= 0.53379E-01 rms(prec ) = 0.66607E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1616 3.0089 3.0089 2.9050 2.4582 2.4582 2.3629 2.3629 2.2164 2.0260 1.6223 1.6223 1.7560 1.7560 1.3448 1.3448 1.4752 1.3088 0.8095 0.8095 1.0725 0.8745 0.8745 0.8171 0.8171 0.8887 0.8887 0.0015 0.1099 0.1099 0.2181 0.2181 0.5996 0.5996 0.1506 0.2462 0.2919 0.2919 0.3823 0.3823 0.5887 0.5464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.81647745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89035378 PAW double counting = 82339.37736408 -81942.79276052 entropy T*S EENTRO = 0.09103929 eigenvalues EBANDS = -5198.46449516 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44714876 eV energy without entropy = -846.53818805 energy(sigma->0) = -846.47749519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 127) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1166512E-02 (-0.1609763E-02) number of electron 560.0000031 magnetization augmentation part 41.6715874 magnetization Broyden mixing: rms(total) = 0.46558E-01 rms(broyden)= 0.46539E-01 rms(prec ) = 0.60046E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1576 3.3080 3.3080 2.8587 2.5241 2.5241 2.2096 2.2096 2.2019 1.5422 1.5422 2.1057 1.5782 1.5782 1.7631 1.7402 1.7402 1.1987 0.7976 0.7976 1.0715 0.8489 0.8489 0.8971 0.8971 0.8094 0.8094 0.2122 0.2122 0.0410 0.0410 0.0063 0.6419 0.5642 0.5642 0.1257 0.5439 0.3147 0.3147 0.3469 0.3469 0.2725 0.3592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.80969239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89055211 PAW double counting = 82339.43580010 -81942.85114708 entropy T*S EENTRO = 0.09161729 eigenvalues EBANDS = -5198.47327253 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44831527 eV energy without entropy = -846.53993256 energy(sigma->0) = -846.47885437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 128) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.5717351E-03 (-0.2867142E-04) number of electron 560.0000031 magnetization augmentation part 41.6715212 magnetization Broyden mixing: rms(total) = 0.44081E-01 rms(broyden)= 0.44080E-01 rms(prec ) = 0.56781E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1398 2.7457 2.7457 3.0506 2.5641 2.5641 1.6439 1.6439 2.2473 2.2473 2.1511 2.1511 1.5654 1.5654 1.8501 1.8501 1.7944 0.3965 0.3965 0.7905 0.7905 1.0558 1.0558 0.9175 0.9175 0.8556 0.8556 0.9354 0.7822 0.7822 0.0188 0.0046 0.1860 0.1860 0.5551 0.5551 0.5197 0.1575 0.2076 0.3083 0.3083 0.3695 0.3695 0.3523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.77554831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89195583 PAW double counting = 82338.77107710 -81942.18807476 entropy T*S EENTRO = 0.08885766 eigenvalues EBANDS = -5198.50498175 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44888700 eV energy without entropy = -846.53774467 energy(sigma->0) = -846.47850623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 129) --------------------------------------- eigenvalue-minimisations : 4866 total energy-change (2. order) :-0.5425367E-02 (-0.1109173E-03) number of electron 560.0000031 magnetization augmentation part 41.6723483 magnetization Broyden mixing: rms(total) = 0.25869E-01 rms(broyden)= 0.25735E-01 rms(prec ) = 0.31904E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1043 2.9932 1.2117 1.7167 1.7167 2.5768 2.4792 2.3785 2.3785 1.7050 1.7050 2.1577 2.1363 1.9063 1.8468 1.8468 1.5251 1.5251 0.7693 0.7693 0.8198 0.8198 0.9451 0.9451 0.7339 0.7339 1.0146 0.9390 0.8324 0.8324 0.8344 0.5963 0.5963 0.1810 0.1810 0.0173 0.0053 0.0371 0.1927 0.1927 0.4961 0.3869 0.3228 0.3228 0.2682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.72514627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88684863 PAW double counting = 82337.10741563 -81940.52134871 entropy T*S EENTRO = 0.06611877 eigenvalues EBANDS = -5198.53602765 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45431237 eV energy without entropy = -846.52043114 energy(sigma->0) = -846.47635196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 130) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) :-0.5183582E-03 (-0.9120839E-04) number of electron 560.0000031 magnetization augmentation part 41.6724644 magnetization Broyden mixing: rms(total) = 0.28407E-01 rms(broyden)= 0.28404E-01 rms(prec ) = 0.34913E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0650 3.0652 1.1549 2.5818 2.5818 2.3587 2.2364 2.1164 2.1164 1.5195 1.5195 1.8238 1.7111 1.7111 0.9255 0.9255 1.4116 1.4116 0.7272 0.7272 0.8746 0.8746 0.9964 0.8756 0.8756 0.5633 0.5633 0.1262 0.1702 0.1702 0.0011 0.0229 0.2701 0.2701 0.1010 0.8642 0.3010 0.5614 0.5614 0.4661 0.4661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.78572508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88712517 PAW double counting = 82336.33901884 -81939.75325700 entropy T*S EENTRO = 0.06767430 eigenvalues EBANDS = -5198.47749419 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45483073 eV energy without entropy = -846.52250503 energy(sigma->0) = -846.47738883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 131) --------------------------------------- eigenvalue-minimisations : 4326 total energy-change (2. order) :-0.2477253E-02 (-0.7412085E-04) number of electron 560.0000031 magnetization augmentation part 41.6730791 magnetization Broyden mixing: rms(total) = 0.18915E-01 rms(broyden)= 0.18851E-01 rms(prec ) = 0.22703E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0590 1.6711 2.9617 2.5798 2.5798 2.4402 2.0986 2.0986 2.0501 2.0501 1.7248 1.7248 1.4618 1.4618 0.7588 0.7588 1.4901 1.4901 0.3436 1.1044 1.1044 0.8404 0.8404 0.8103 0.8103 0.1379 0.0857 0.8021 0.6833 0.6833 0.0032 0.0203 0.2013 0.2013 0.2702 0.2702 0.3692 0.3692 0.5562 0.5562 0.5309 0.4237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.60078003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88422419 PAW double counting = 82338.19554429 -81941.60854278 entropy T*S EENTRO = 0.05447251 eigenvalues EBANDS = -5198.65005339 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45730798 eV energy without entropy = -846.51178049 energy(sigma->0) = -846.47546548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 132) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.1968229E-03 (-0.7657475E-04) number of electron 560.0000032 magnetization augmentation part 41.6734831 magnetization Broyden mixing: rms(total) = 0.22278E-01 rms(broyden)= 0.22277E-01 rms(prec ) = 0.26149E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0755 2.1178 3.0388 2.5617 2.5617 2.3700 1.9240 1.9240 2.1538 2.1538 2.0149 2.0149 0.9565 0.9565 1.3531 1.3531 1.5585 1.5585 0.4346 0.8945 0.8945 1.0860 0.9162 0.9162 0.9432 0.9432 0.0851 0.0851 0.5465 0.5465 0.0035 0.0195 0.2829 0.2829 0.2009 0.2009 0.6925 0.5701 0.5701 0.3192 0.3192 0.4223 0.4223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.57285451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88182701 PAW double counting = 82336.46713388 -81939.87699846 entropy T*S EENTRO = 0.05554749 eigenvalues EBANDS = -5198.67998746 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45750481 eV energy without entropy = -846.51305230 energy(sigma->0) = -846.47602064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 133) --------------------------------------- eigenvalue-minimisations : 2724 total energy-change (2. order) :-0.1002709E-03 (-0.3802716E-05) number of electron 560.0000032 magnetization augmentation part 41.6734564 magnetization Broyden mixing: rms(total) = 0.22485E-01 rms(broyden)= 0.22485E-01 rms(prec ) = 0.26269E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0850 3.0445 3.0141 2.5912 2.5912 2.3969 2.2631 2.1298 2.1298 1.8828 1.8828 1.9325 1.5351 1.5351 1.3359 1.3359 1.1740 1.1740 0.6074 0.6074 1.0468 1.0468 0.9310 0.9310 0.6885 0.6885 0.1228 0.8694 0.0018 0.0339 0.0848 0.0848 0.1970 0.1970 0.2490 0.2490 0.3956 0.3956 0.4788 0.4788 0.7074 0.5985 0.5985 0.4176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.57409880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88181280 PAW double counting = 82334.82035892 -81938.22996111 entropy T*S EENTRO = 0.05531547 eigenvalues EBANDS = -5198.67885959 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45760508 eV energy without entropy = -846.51292055 energy(sigma->0) = -846.47604357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 134) --------------------------------------- eigenvalue-minimisations : 2049 total energy-change (2. order) :-0.1932523E-03 (-0.4227512E-06) number of electron 560.0000032 magnetization augmentation part 41.6735389 magnetization Broyden mixing: rms(total) = 0.21991E-01 rms(broyden)= 0.21991E-01 rms(prec ) = 0.25603E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1156 3.9684 3.0204 2.5985 2.5985 2.3084 2.3084 2.1886 2.1886 1.9364 1.8032 1.8032 1.6388 1.6388 1.3654 1.3654 1.1491 1.1491 1.1911 1.1911 1.2004 0.2408 0.8935 0.8935 0.2191 0.2191 0.6099 0.6099 0.3354 0.3354 0.8057 0.8057 0.0029 0.0223 0.4538 0.4538 0.1762 0.1762 0.2481 0.2481 0.7156 0.5219 0.5219 0.4835 0.4835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.58030876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88135192 PAW double counting = 82334.12532237 -81937.53485971 entropy T*S EENTRO = 0.05442135 eigenvalues EBANDS = -5198.67155272 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45779833 eV energy without entropy = -846.51221968 energy(sigma->0) = -846.47593878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 135) --------------------------------------- eigenvalue-minimisations : 4866 total energy-change (2. order) :-0.3397517E-02 ( 0.4282121E-04) number of electron 560.0000032 magnetization augmentation part 41.6742757 magnetization Broyden mixing: rms(total) = 0.16939E-01 rms(broyden)= 0.16825E-01 rms(prec ) = 0.18905E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1343 5.0885 3.4072 2.5361 2.3568 2.1897 2.1897 2.1473 1.8687 1.8687 1.6247 1.6247 1.3675 1.3675 0.8808 0.8808 1.4404 1.0067 1.0067 0.5688 0.5688 0.1344 0.1344 0.0318 0.0029 0.0271 0.7506 0.7506 0.1403 0.5176 0.5176 0.2698 0.2698 0.9955 0.8763 0.8763 0.7430 0.7430 0.4318 0.5855 0.5855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.89274484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87647004 PAW double counting = 82329.44075455 -81932.84812245 entropy T*S EENTRO = 0.03884223 eigenvalues EBANDS = -5198.34422260 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46119585 eV energy without entropy = -846.50003808 energy(sigma->0) = -846.47414326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 136) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.7668041E-03 (-0.2366174E-03) number of electron 560.0000032 magnetization augmentation part 41.6746169 magnetization Broyden mixing: rms(total) = 0.18635E-01 rms(broyden)= 0.18626E-01 rms(prec ) = 0.20992E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1502 5.7121 3.3225 2.5922 2.3259 2.3259 2.3694 2.1381 1.9479 1.9479 1.6733 1.6733 1.3885 1.3885 1.4411 0.8877 0.8877 1.1655 1.1655 1.0211 0.9048 0.9048 0.7779 0.7779 0.5325 0.5325 0.1838 0.1838 0.0343 0.0116 0.0005 0.5603 0.5603 0.1336 0.2700 0.2700 0.2442 0.6112 0.6112 0.6326 0.6326 0.4140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.79966586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87604938 PAW double counting = 82330.86531855 -81934.27276050 entropy T*S EENTRO = 0.03772507 eigenvalues EBANDS = -5198.43645652 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46196265 eV energy without entropy = -846.49968772 energy(sigma->0) = -846.47453767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 137) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.6296115E-04 (-0.9528239E-05) number of electron 560.0000032 magnetization augmentation part 41.6745992 magnetization Broyden mixing: rms(total) = 0.19070E-01 rms(broyden)= 0.19070E-01 rms(prec ) = 0.21411E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1250 4.6201 3.4558 2.5829 2.2847 2.2847 2.3275 2.2139 1.9609 1.9609 1.4983 1.4983 1.6910 1.6910 1.6015 0.8901 0.8901 1.1238 1.1238 0.6607 0.6607 0.9428 0.9428 0.2735 0.2735 0.7687 0.7687 0.3707 0.3707 0.0264 0.0218 0.0030 0.1806 0.2442 0.2442 0.8352 0.6873 0.6873 0.6038 0.6038 0.4958 0.4958 0.3884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.82313250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87652653 PAW double counting = 82331.58033324 -81934.98780765 entropy T*S EENTRO = 0.03816334 eigenvalues EBANDS = -5198.41380987 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46189969 eV energy without entropy = -846.50006302 energy(sigma->0) = -846.47462080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 138) --------------------------------------- eigenvalue-minimisations : 2814 total energy-change (2. order) :-0.4644205E-03 (-0.4467761E-05) number of electron 560.0000032 magnetization augmentation part 41.6746976 magnetization Broyden mixing: rms(total) = 0.19455E-01 rms(broyden)= 0.19453E-01 rms(prec ) = 0.21793E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0944 2.7232 3.5156 2.6339 2.2106 2.2106 2.3241 2.2609 1.6654 1.6654 2.0064 1.9851 0.8715 0.8715 1.6648 1.6648 1.5403 1.0696 1.0696 0.5714 0.5714 1.1111 1.1111 1.0424 1.0424 0.7382 0.7382 0.3677 0.3677 0.0277 0.0076 0.0077 0.0941 0.1728 0.1728 0.2171 0.5112 0.5112 0.7993 0.4143 0.6540 0.6540 0.5461 0.6531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.74520574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87575700 PAW double counting = 82331.07396299 -81934.48101220 entropy T*S EENTRO = 0.03670677 eigenvalues EBANDS = -5198.49040015 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46236411 eV energy without entropy = -846.49907088 energy(sigma->0) = -846.47459970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 139) --------------------------------------- eigenvalue-minimisations : 2841 total energy-change (2. order) :-0.2226343E-04 (-0.4980680E-05) number of electron 560.0000032 magnetization augmentation part 41.6747469 magnetization Broyden mixing: rms(total) = 0.20035E-01 rms(broyden)= 0.20035E-01 rms(prec ) = 0.22398E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0998 3.4775 3.5106 2.6687 1.1330 1.1330 2.3112 2.0852 2.0852 2.1421 2.1421 2.0583 1.7042 1.7042 1.7446 1.7446 1.6481 1.0601 1.0601 1.1009 1.1009 1.0599 0.4925 0.4925 0.0518 0.0302 0.0017 0.0123 0.0638 0.1538 0.1538 0.7018 0.7018 0.3899 0.3899 0.9560 0.7953 0.7953 0.7714 0.2738 0.4448 0.4448 0.5304 0.5304 0.5396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.74799042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87575016 PAW double counting = 82331.08806901 -81934.49512416 entropy T*S EENTRO = 0.03671340 eigenvalues EBANDS = -5198.48763159 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46238637 eV energy without entropy = -846.49909977 energy(sigma->0) = -846.47462417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 140) --------------------------------------- eigenvalue-minimisations : 1932 total energy-change (2. order) :-0.1170562E-04 (-0.1083101E-06) number of electron 560.0000032 magnetization augmentation part 41.6747533 magnetization Broyden mixing: rms(total) = 0.20015E-01 rms(broyden)= 0.20015E-01 rms(prec ) = 0.22376E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1659 6.5188 2.9089 2.6758 2.2671 2.2353 2.2353 1.9951 1.9951 1.8432 1.8432 1.7170 1.4494 1.4494 1.2674 1.2674 0.9077 0.9077 1.2771 1.0602 1.0602 0.1005 0.0739 0.1563 0.1563 0.0025 0.0025 0.4171 0.4171 0.7751 0.7751 0.4856 0.4856 0.7101 0.7101 0.6059 0.6059 0.4485 0.2744 0.2744 0.2772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.74177363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87574458 PAW double counting = 82331.11186708 -81934.51898164 entropy T*S EENTRO = 0.03664847 eigenvalues EBANDS = -5198.49373017 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46239808 eV energy without entropy = -846.49904655 energy(sigma->0) = -846.47461424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 141) --------------------------------------- eigenvalue-minimisations : 4353 total energy-change (2. order) :-0.1344965E-02 (-0.8221460E-04) number of electron 560.0000032 magnetization augmentation part 41.6751410 magnetization Broyden mixing: rms(total) = 0.17268E-01 rms(broyden)= 0.17251E-01 rms(prec ) = 0.20145E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1833 7.1760 2.8664 2.4893 2.2725 2.2725 2.2713 1.9981 1.9698 1.9698 1.8511 1.8511 1.3373 1.3373 0.8980 0.8980 1.2920 1.2920 1.3364 1.1395 1.1395 0.9670 0.1006 0.0782 0.1571 0.1571 0.0025 0.0025 0.4306 0.4306 0.8589 0.7712 0.7712 0.3945 0.3945 0.6386 0.6386 0.5435 0.5435 0.4491 0.2412 0.2879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.66413723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87644903 PAW double counting = 82333.70639704 -81937.11758950 entropy T*S EENTRO = 0.03258593 eigenvalues EBANDS = -5198.56527554 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46374304 eV energy without entropy = -846.49632898 energy(sigma->0) = -846.47460502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 142) --------------------------------------- eigenvalue-minimisations : 4002 total energy-change (2. order) :-0.1779900E-02 (-0.1737385E-03) number of electron 560.0000033 magnetization augmentation part 41.6750771 magnetization Broyden mixing: rms(total) = 0.20528E-01 rms(broyden)= 0.20516E-01 rms(prec ) = 0.23896E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2234 9.3110 2.8522 2.4644 2.2756 2.2756 2.2176 2.0878 2.0878 1.9177 1.9177 1.8301 1.4635 1.4635 1.2202 1.2202 0.8363 0.8363 1.3644 1.1346 1.1346 1.0814 0.0953 0.0953 0.0404 0.0012 0.0037 0.1810 0.1810 0.4072 0.4072 0.4423 0.4423 0.6948 0.6948 0.8189 0.7621 0.7621 0.6330 0.6330 0.4591 0.3522 0.2854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.63616844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87604781 PAW double counting = 82334.61360102 -81938.02522021 entropy T*S EENTRO = 0.02967957 eigenvalues EBANDS = -5198.59128993 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46552294 eV energy without entropy = -846.49520251 energy(sigma->0) = -846.47541613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 143) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.3205252E-03 (-0.7458008E-04) number of electron 560.0000033 magnetization augmentation part 41.6750674 magnetization Broyden mixing: rms(total) = 0.22338E-01 rms(broyden)= 0.22337E-01 rms(prec ) = 0.25518E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2022 9.2935 2.8680 2.4272 2.2876 2.2876 2.2427 2.0607 2.0607 1.8633 1.8633 1.8275 1.4908 1.4908 1.3591 1.2327 1.2327 0.8282 0.8282 1.1583 1.1319 1.1319 0.2118 0.1510 0.6968 0.6968 0.0661 0.0068 0.0068 0.0122 0.1797 0.1797 0.4082 0.4082 0.4474 0.4474 0.8273 0.7397 0.7397 0.6698 0.6698 0.2891 0.3786 0.4936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.62444850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87565052 PAW double counting = 82335.47447131 -81938.88561198 entropy T*S EENTRO = 0.03024589 eigenvalues EBANDS = -5198.60333688 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46520242 eV energy without entropy = -846.49544830 energy(sigma->0) = -846.47528438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 144) --------------------------------------- eigenvalue-minimisations : 3021 total energy-change (2. order) :-0.1800348E-05 (-0.4563209E-05) number of electron 560.0000033 magnetization augmentation part 41.6750674 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.55065623 -Hartree energ DENC = -78039.60579917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87540868 PAW double counting = 82335.65620967 -81939.06734974 entropy T*S EENTRO = 0.03021070 eigenvalues EBANDS = -5198.62171159 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46520422 eV energy without entropy = -846.49541492 energy(sigma->0) = -846.47527445 -------------------------------------------------------------------------------------------------------- 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 -90.1285 2 -90.2421 3 -89.9189 4 -90.0784 5 -89.7803 6 -90.2597 7 -90.0280 8 -90.0538 9 -90.1959 10 -89.6389 11 -90.0655 12 -90.1913 13 -90.2544 14 -89.9840 15 -90.3024 16 -90.2237 17 -90.8767 18 -90.0865 19 -90.1577 20 -90.2338 21 -90.1538 22 -90.1015 23 -90.1318 24 -90.3984 25 -90.0770 26 -90.3490 27 -90.2384 28 -91.0441 29 -90.5078 30 -90.2863 31 -90.1205 32 -75.6335 33 -76.0707 34 -76.1446 35 -75.5931 36 -76.6153 37 -75.8732 38 -76.1440 39 -75.5030 40 -76.1530 41 -76.0034 42 -76.1563 43 -75.3181 44 -76.0787 45 -75.9784 46 -76.0890 47 -76.3610 48 -75.6449 49 -75.7767 50 -76.1068 51 -75.8111 52 -76.6002 53 -76.0607 54 -76.1579 55 -75.9275 56 -76.1516 57 -76.0619 58 -76.1486 59 -76.1128 60 -76.0266 61 -76.0031 62 -76.2361 63 -75.6474 64 -76.2971 65 -76.1385 66 -76.6077 67 -76.6546 68 -76.2369 69 -76.1151 70 -76.2584 71 -76.1698 72 -76.0717 73 -76.1446 74 -76.2688 75 -76.1630 76 -76.3918 77 -76.1921 78 -75.9986 79 -75.6616 80 -75.9105 81 -76.1091 82 -76.3098 83 -76.6553 84 -76.0623 85 -76.1557 86 -76.5810 87 -76.1642 88 -76.2882 89 -76.1397 90 -76.2307 91 -76.0858 92 -75.8577 93 -76.1066 94 -75.9804 95 -76.1085 96 -76.1055 97 -76.0150 98 -76.0606 99 -75.7174 100 -75.3346 101 -75.8393 102 -39.1008 103 -40.8315 104 -39.1313 105 -40.8084 106 -39.1007 107 -40.8629 108 -39.1290 109 -40.8655 110 -40.0882 111 -39.9910 112 -40.3216 113 -39.9374 114 -39.8566 115 -39.6658 116 -39.9580 117 -40.0359 E-fermi : -1.9927 XC(G=0): -6.1330 alpha+bet : -5.8974 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.0769 2.00000 2 -21.7784 2.00000 3 -21.5951 2.00000 4 -21.4954 2.00000 5 -21.4849 2.00000 6 -21.4612 2.00000 7 -21.4238 2.00000 8 -21.4084 2.00000 9 -21.3771 2.00000 10 -21.3468 2.00000 11 -21.2833 2.00000 12 -21.2697 2.00000 13 -21.2539 2.00000 14 -21.0862 2.00000 15 -20.9865 2.00000 16 -20.9271 2.00000 17 -20.9211 2.00000 18 -20.9076 2.00000 19 -20.8994 2.00000 20 -20.8730 2.00000 21 -20.8346 2.00000 22 -20.7925 2.00000 23 -20.6939 2.00000 24 -20.6593 2.00000 25 -20.5118 2.00000 26 -20.4639 2.00000 27 -20.4185 2.00000 28 -20.4103 2.00000 29 -20.4047 2.00000 30 -20.3764 2.00000 31 -20.3591 2.00000 32 -20.2668 2.00000 33 -20.2629 2.00000 34 -20.2187 2.00000 35 -20.1836 2.00000 36 -20.0912 2.00000 37 -20.0315 2.00000 38 -20.0131 2.00000 39 -19.9688 2.00000 40 -19.9513 2.00000 41 -19.9477 2.00000 42 -19.9122 2.00000 43 -19.8813 2.00000 44 -19.8583 2.00000 45 -19.8551 2.00000 46 -19.8441 2.00000 47 -19.8266 2.00000 48 -19.8201 2.00000 49 -19.8122 2.00000 50 -19.8043 2.00000 51 -19.7958 2.00000 52 -19.7930 2.00000 53 -19.7827 2.00000 54 -19.7719 2.00000 55 -19.7673 2.00000 56 -19.7573 2.00000 57 -19.7525 2.00000 58 -19.7402 2.00000 59 -19.7300 2.00000 60 -19.7267 2.00000 61 -19.7210 2.00000 62 -19.7127 2.00000 63 -19.6845 2.00000 64 -19.6718 2.00000 65 -19.6137 2.00000 66 -19.5889 2.00000 67 -19.5200 2.00000 68 -19.4129 2.00000 69 -19.3435 2.00000 70 -19.1614 2.00000 71 -11.5875 2.00000 72 -11.1312 2.00000 73 -10.9266 2.00000 74 -10.8970 2.00000 75 -10.8051 2.00000 76 -10.7791 2.00000 77 -10.7157 2.00000 78 -10.6439 2.00000 79 -10.5932 2.00000 80 -10.4551 2.00000 81 -10.3205 2.00000 82 -10.1177 2.00000 83 -10.1014 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7.15046 0.063790 0.037256 0.185299 7.92520 6.44874 15.32263 0.114247 0.059086 0.146290 5.84218 8.47711 3.46119 0.038118 -0.002209 0.118715 5.70641 9.01642 10.85556 0.286910 -0.658027 0.665399 8.30775 8.28976 5.30811 -0.002719 0.007042 0.058563 8.14147 8.34629 12.78121 0.120643 0.153740 0.086148 9.38522 3.80349 15.24969 -0.004860 -0.043867 0.025076 5.24192 2.20554 15.29103 -0.092895 -0.016345 -0.128221 5.81593 4.91259 16.84552 0.371826 -0.074676 0.359770 0.65333 0.17188 2.42458 -0.001599 -0.001768 -0.003476 0.74994 0.30361 10.27605 -0.138799 0.044772 -0.203761 2.89341 2.36961 6.29161 0.003084 0.050742 -0.049420 2.95841 1.81143 12.92059 0.064424 -0.053005 0.095270 1.46045 2.64167 2.52413 0.007748 0.030193 -0.031304 1.47769 2.71859 9.72552 -0.038057 -0.232165 -0.236435 4.03057 4.79419 6.27937 0.017240 -0.111630 -0.085216 3.41744 4.27606 13.93566 0.024979 0.067298 0.055746 4.48867 3.03385 4.31613 0.056587 -0.012842 -0.059642 4.32554 3.67707 11.26406 -0.280624 -0.631747 1.090221 2.12600 4.26732 4.55778 -0.074530 0.021896 -0.056125 1.88917 3.95103 12.04136 -0.030022 0.063986 -0.105658 2.56083 0.70821 8.35057 0.078955 -0.012037 -0.114159 1.45481 0.70944 14.91739 -0.035976 -0.029298 -0.013153 0.09234 1.43359 7.87808 -0.091895 0.009705 -0.135311 8.73217 2.27172 15.43298 -0.056636 0.008635 -0.028619 0.45069 5.09392 2.57366 0.003603 0.008048 -0.003518 0.64666 5.15975 10.10701 -0.253379 0.217357 -0.500591 2.96019 7.25541 6.28748 -0.015887 0.090870 -0.091475 3.61892 6.69668 13.12200 -0.036757 -0.004937 0.012687 1.57142 7.45479 2.50207 0.003549 -0.007058 -0.024787 1.35941 7.60751 9.65855 -0.010261 0.099750 0.009793 4.06550 9.69238 6.28906 0.020399 -0.074723 -0.064779 3.64162 9.19540 13.87050 -0.008886 -0.089221 -0.012991 4.59993 7.91068 4.35144 0.048653 0.011392 -0.045658 4.24174 8.50351 11.33393 0.354510 0.203002 -0.411413 2.23129 9.13437 4.50555 -0.061997 0.021303 -0.053088 1.77219 8.46836 12.17868 0.015296 -0.039137 -0.006778 2.65578 5.64968 8.40041 0.093797 0.034474 -0.154632 0.23574 6.28246 7.66394 -0.052548 0.064767 -0.156609 9.00187 5.29353 15.89989 0.046571 -0.088822 -0.050509 5.39286 9.64919 2.45196 0.016629 -0.008281 -0.017781 5.56414 0.80571 10.34677 0.105157 -0.026420 0.164633 7.92117 1.92295 6.01240 -0.030127 0.063976 -0.040776 7.60102 1.97721 13.04761 -0.020376 -0.059911 -0.011722 6.29447 2.33133 2.54012 -0.012669 0.012060 -0.026629 6.37552 3.18754 9.61375 0.082011 -0.099031 0.106177 8.52188 4.35878 6.64657 -0.013600 -0.124381 -0.119288 8.93810 4.19643 13.73147 -0.021084 0.003444 -0.039710 9.45771 3.23266 4.35854 0.090287 -0.015100 -0.070774 9.17844 3.20512 11.41567 1.006046 -0.354788 -1.739271 6.93539 3.97313 4.56129 -0.078099 0.015937 -0.056406 6.84049 4.26541 12.05116 -0.048842 0.043199 -0.040674 7.34988 0.97375 8.43341 -0.054272 0.013803 -0.007247 6.46336 1.06147 15.30924 0.117393 -0.094778 -0.019695 4.90850 1.83569 7.92020 0.029362 0.003452 -0.002060 3.79892 1.49359 15.52033 -0.049388 -0.079947 0.021814 5.35614 4.78866 2.48025 -0.000518 0.017812 -0.043124 5.68422 5.66589 10.26642 -0.184538 0.108291 -0.429685 8.00619 6.80270 5.89388 -0.031619 0.077544 -0.078118 8.05162 7.01599 13.76176 -0.024955 -0.028622 -0.038785 6.33458 7.19421 2.52223 0.007819 0.010748 -0.027194 6.27448 8.11851 9.63065 0.002067 0.083700 -0.133295 8.62408 9.22829 6.60010 0.004330 -0.074040 -0.073893 8.57025 9.54982 13.94198 -0.043084 0.001500 -0.068718 9.55504 8.15649 4.28762 0.096058 -0.010749 -0.058151 9.08290 8.09782 11.38952 -1.008126 0.286174 2.078087 7.03777 8.88650 4.49301 -0.093178 0.043288 -0.076300 6.71091 8.84600 12.16733 -0.086788 0.021277 -0.093681 7.51958 6.08489 8.43223 0.013341 -0.016404 -0.096243 6.47232 5.76146 15.58097 -0.123891 -0.040631 -0.058970 5.02470 6.66391 7.83341 -0.039889 0.016099 -0.131849 3.94365 5.90770 15.75829 -0.069921 0.059498 -0.133152 5.37283 3.41405 16.34284 0.059002 0.060718 0.031887 5.25407 2.70719 13.71493 0.081452 0.044952 -0.073370 8.17883 7.66648 16.39959 0.042793 -0.019099 -0.024139 1.17059 3.60822 15.76416 -0.074500 0.070576 -0.009557 1.56471 6.34014 14.64335 0.023997 0.017022 -0.100464 7.06871 4.55275 17.91958 -0.071701 0.057272 -0.176873 4.77374 5.63892 17.93182 0.178886 0.042337 0.380361 0.96103 1.11568 2.52083 -0.000977 -0.023908 -0.006629 1.90207 2.92574 1.70741 0.004970 -0.018518 0.010627 0.89076 5.98822 2.57460 0.002731 -0.007188 0.000768 2.00258 7.70348 1.66802 -0.002530 -0.014076 0.026903 5.72800 0.84158 2.53904 0.002776 -0.016984 -0.020827 6.67070 2.59686 1.68494 0.002825 -0.012686 0.011968 5.73064 5.71084 2.54542 0.011337 0.005814 0.000147 6.72419 7.44694 1.66909 0.007734 -0.019223 0.021598 5.95227 2.26259 13.18251 -0.011645 0.035806 0.009206 0.76781 0.15081 14.50161 0.046713 0.038327 0.006430 7.55388 8.40938 16.35893 0.021963 0.036348 0.018630 1.45009 2.67043 15.79316 0.024549 -0.017691 -0.009720 1.09449 5.99969 15.42493 -0.106984 -0.003068 0.069433 7.83552 5.15247 17.89521 0.025571 -0.090855 -0.042151 5.17855 5.66703 18.82370 -0.079008 -0.105185 -0.328128 3.60069 6.36636 16.54134 -0.043951 0.074425 0.061350 ----------------------------------------------------------------------------------- total drift: -0.007984 -0.019343 0.047508 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.4652042181 eV energy without entropy= -846.4954149222 energy(sigma->0) = -846.47527445 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.630 0.980 0.497 2.107 4 0.627 0.982 0.503 2.113 5 0.624 0.998 0.531 2.154 6 0.619 0.975 0.509 2.103 7 0.607 0.931 0.476 2.013 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.631 0.992 0.505 2.128 11 0.627 0.983 0.505 2.115 12 0.621 0.985 0.519 2.124 13 0.619 0.974 0.508 2.102 14 0.626 0.995 0.524 2.145 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.618 0.944 0.469 2.031 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.131 20 0.617 0.981 0.519 2.118 21 0.636 1.033 0.559 2.228 22 0.619 0.988 0.526 2.134 23 0.621 0.988 0.524 2.133 24 0.618 0.938 0.463 2.018 25 0.629 0.982 0.500 2.112 26 0.615 0.966 0.503 2.084 27 0.617 0.980 0.518 2.116 28 0.598 0.883 0.424 1.904 29 0.622 0.952 0.471 2.045 30 0.623 0.971 0.493 2.088 31 0.609 0.917 0.447 1.973 32 1.239 2.976 0.009 4.224 33 1.232 2.999 0.005 4.236 34 1.235 2.988 0.006 4.228 35 1.235 2.971 0.006 4.212 36 1.238 2.973 0.010 4.221 37 1.234 3.000 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.238 3.006 0.006 4.250 40 1.235 2.991 0.006 4.231 41 1.234 2.979 0.005 4.218 42 1.234 2.992 0.005 4.231 43 1.237 3.005 0.006 4.247 44 1.235 2.991 0.006 4.232 45 1.239 2.969 0.010 4.217 46 1.230 3.005 0.005 4.240 47 1.236 2.958 0.006 4.200 48 1.239 2.974 0.009 4.222 49 1.232 2.999 0.005 4.235 50 1.235 2.988 0.006 4.229 51 1.238 2.990 0.006 4.234 52 1.238 2.972 0.010 4.220 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.983 0.007 4.230 56 1.235 2.992 0.006 4.232 57 1.232 3.005 0.005 4.242 58 1.234 2.993 0.005 4.232 59 1.234 2.996 0.005 4.235 60 1.236 2.989 0.006 4.231 61 1.233 3.002 0.005 4.240 62 1.240 2.952 0.006 4.198 63 1.240 2.973 0.009 4.222 64 1.235 2.992 0.006 4.232 65 1.234 2.998 0.006 4.237 66 1.242 2.990 0.007 4.239 67 1.238 2.973 0.010 4.221 68 1.236 2.989 0.006 4.231 69 1.233 3.002 0.005 4.240 70 1.241 2.997 0.007 4.245 71 1.230 3.007 0.005 4.241 72 1.232 3.021 0.006 4.259 73 1.233 2.997 0.005 4.234 74 1.238 2.999 0.006 4.243 75 1.232 3.005 0.005 4.242 76 1.240 2.953 0.006 4.199 77 1.231 3.005 0.005 4.241 78 1.242 2.972 0.007 4.221 79 1.239 2.974 0.009 4.223 80 1.234 3.001 0.006 4.240 81 1.235 2.995 0.006 4.236 82 1.228 2.965 0.004 4.198 83 1.238 2.973 0.010 4.221 84 1.233 2.999 0.006 4.238 85 1.232 2.999 0.005 4.237 86 1.233 2.943 0.005 4.181 87 1.229 3.011 0.004 4.244 88 1.238 2.951 0.005 4.195 89 1.233 2.996 0.005 4.234 90 1.229 2.982 0.004 4.216 91 1.232 3.008 0.005 4.244 92 1.238 2.975 0.006 4.219 93 1.231 3.007 0.005 4.243 94 1.241 2.985 0.010 4.235 95 1.227 3.000 0.004 4.231 96 1.245 2.979 0.010 4.235 97 1.244 2.952 0.011 4.207 98 1.245 2.957 0.011 4.213 99 1.244 2.963 0.011 4.218 100 1.245 2.932 0.010 4.188 101 1.248 2.939 0.011 4.198 102 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 0.147 0.006 0.000 0.154 111 0.148 0.006 0.000 0.154 112 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.151 0.006 0.000 0.157 115 0.153 0.006 0.000 0.159 116 0.152 0.006 0.000 0.158 117 0.151 0.006 0.000 0.157 -------------------------------------------------- tot 108.12 239.26 16.08 363.46 total amount of memory used by VASP MPI-rank0 426135. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12069. 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): 1500.618 User time (sec): 1117.025 System time (sec): 383.593 Elapsed time (sec): 1503.192 Maximum memory used (kb): 962124. Average memory used (kb): N/A Minor page faults: 511720 Major page faults: 0 Voluntary context switches: 83703