vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.01 05:30:55 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.124 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.369 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.304 0.089 0.609- 55 1.62 45 1.64 35 1.64 78 1.64 4 0.096 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.089 0.382 0.463- 43 1.61 37 1.62 49 1.63 72 1.63 6 0.347 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.343 0.350 0.538- 39 1.64 43 1.64 35 1.65 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 0.320 0.597 0.616- 39 1.62 99 1.64 94 1.64 51 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 0.342 0.841 0.539- 57 1.61 51 1.62 55 1.62 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 0.812 0.122 0.617- 66 1.65 47 1.65 76 1.65 86 1.67 18 0.592 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.596 0.425 0.461- 41 1.62 80 1.62 68 1.63 74 1.63 20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.834 0.353 0.536- 72 1.57 74 1.61 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 0.810 0.656 0.653- 92 1.62 97 1.63 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 0.837 0.855 0.545- 90 1.64 82 1.66 88 1.69 86 1.72 29 0.964 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68 30 0.542 0.224 0.653- 95 1.61 78 1.62 96 1.65 76 1.69 31 0.592 0.506 0.718- 95 1.65 92 1.66 100 1.68 101 1.70 32 0.067 0.018 0.103- 102 1.00 11 1.61 33 0.077 0.031 0.439- 12 1.62 1 1.63 34 0.297 0.243 0.269- 2 1.63 6 1.63 35 0.304 0.189 0.553- 3 1.64 7 1.65 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 0.357 0.441 0.596- 10 1.62 7 1.64 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 0.195 0.407 0.514- 5 1.61 7 1.64 44 0.263 0.073 0.356- 1 1.63 2 1.63 45 0.151 0.073 0.637- 111 0.98 3 1.64 46 0.009 0.147 0.336- 16 1.62 1 1.62 47 0.896 0.231 0.658- 17 1.65 29 1.68 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 0.377 0.689 0.562- 14 1.62 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- 14 1.62 3 1.62 56 0.472 0.812 0.186- 13 1.63 25 1.63 57 0.435 0.873 0.484- 14 1.61 26 1.62 58 0.229 0.937 0.192- 13 1.62 11 1.63 59 0.183 0.865 0.520- 14 1.63 12 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 0.541 0.678- 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 0.783 0.201 0.556- 21 1.64 17 1.65 67 0.646 0.239 0.108- 107 0.97 18 1.67 68 0.654 0.327 0.410- 15 1.63 19 1.63 69 0.875 0.447 0.284- 23 1.62 20 1.62 70 0.918 0.429 0.586- 21 1.61 29 1.63 71 0.971 0.332 0.186- 20 1.62 4 1.62 72 0.942 0.329 0.487- 21 1.57 5 1.63 73 0.712 0.408 0.195- 20 1.62 18 1.63 74 0.702 0.437 0.515- 21 1.61 19 1.63 75 0.754 0.100 0.360- 15 1.62 16 1.62 76 0.666 0.103 0.652- 17 1.65 30 1.69 77 0.504 0.188 0.338- 15 1.62 2 1.62 78 0.395 0.149 0.663- 30 1.62 3 1.64 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 0.829 0.717 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 0.885 0.979 0.594- 17 1.67 28 1.72 87 0.981 0.837 0.183- 27 1.62 11 1.62 88 0.932 0.831 0.486- 12 1.63 28 1.69 89 0.722 0.912 0.192- 27 1.62 25 1.63 90 0.689 0.908 0.519- 28 1.64 26 1.66 91 0.772 0.624 0.360- 22 1.61 23 1.62 92 0.661 0.583 0.662- 24 1.62 31 1.66 93 0.516 0.684 0.334- 22 1.62 9 1.62 94 0.404 0.614 0.676- 117 0.96 10 1.64 95 0.550 0.351 0.696- 30 1.61 31 1.65 96 0.542 0.273 0.585- 110 0.98 30 1.65 97 0.830 0.780 0.699- 112 0.97 24 1.63 98 0.121 0.366 0.673- 113 0.98 29 1.62 99 0.162 0.648 0.625- 114 0.98 10 1.64 100 0.714 0.466 0.766- 115 0.97 31 1.68 101 0.491 0.590 0.766- 116 0.97 31 1.70 102 0.099 0.114 0.108- 32 1.00 103 0.195 0.300 0.073- 36 0.97 104 0.091 0.615 0.110- 48 1.00 105 0.206 0.791 0.071- 52 0.97 106 0.588 0.086 0.108- 63 1.00 107 0.685 0.266 0.072- 67 0.97 108 0.588 0.586 0.109- 79 1.00 109 0.690 0.764 0.071- 83 0.97 110 0.613 0.229 0.561- 96 0.98 111 0.081 0.016 0.619- 45 0.98 112 0.769 0.858 0.695- 97 0.97 113 0.148 0.269 0.674- 98 0.98 114 0.112 0.615 0.659- 99 0.98 115 0.794 0.524 0.768- 100 0.97 116 0.521 0.588 0.806- 101 0.97 117 0.373 0.661 0.710- 94 0.96 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 0.304282680 0.089361630 0.609281260 0.096004230 0.397925680 0.149815050 0.089000070 0.382379780 0.462705950 0.347043490 0.371267680 0.228768240 0.343288980 0.350020920 0.537624810 0.124430330 0.631606670 0.382112690 0.375187010 0.624676660 0.306800810 0.320028640 0.596916010 0.616077560 0.109090890 0.896440360 0.146722060 0.083862180 0.876411890 0.463702690 0.355194920 0.872171410 0.228633580 0.341736720 0.841320220 0.538791680 0.620370310 0.173617620 0.386868490 0.865041150 0.099330540 0.308339930 0.811627710 0.122356550 0.617126960 0.592240810 0.369427990 0.148677110 0.595593870 0.425107410 0.461124310 0.842476520 0.347975970 0.229625940 0.834299560 0.353491460 0.536175650 0.627749010 0.679243450 0.385284490 0.871438600 0.605047320 0.305213990 0.809749760 0.655699010 0.652850180 0.599547400 0.869953600 0.147739500 0.585614060 0.925299620 0.463364780 0.852574110 0.850727590 0.226574330 0.836781030 0.855320850 0.545360290 0.964303290 0.388080220 0.650823370 0.542164280 0.223984020 0.652597570 0.591777790 0.506178870 0.718215130 0.067046850 0.017639020 0.103492190 0.076961420 0.031157740 0.438628490 0.296933040 0.243178980 0.268554530 0.303764660 0.189330690 0.552882570 0.149876740 0.271098260 0.107741380 0.151646480 0.278991870 0.415129530 0.413633060 0.491998390 0.268031950 0.356574550 0.441469480 0.596352790 0.460644810 0.311345100 0.184231860 0.443904030 0.377355710 0.480801150 0.218178070 0.437929030 0.194546860 0.194762150 0.407147350 0.514233070 0.262802610 0.072679470 0.356440280 0.151199090 0.072633890 0.637145340 0.009476160 0.147120430 0.336272340 0.896180410 0.231015020 0.658204430 0.046251230 0.522757600 0.109855400 0.066362640 0.529513550 0.431412990 0.303785920 0.744578170 0.268378070 0.377198630 0.689386570 0.562429590 0.161264910 0.765039570 0.106799920 0.139507900 0.780711860 0.412271060 0.417217450 0.994669700 0.268445630 0.373583260 0.943837470 0.591669040 0.472062530 0.811824980 0.185739460 0.435303740 0.872663410 0.483783860 0.228983730 0.937404740 0.192317520 0.182912850 0.865307570 0.519590360 0.272546440 0.579792210 0.358567760 0.024192790 0.644730000 0.327131680 0.923733890 0.541017100 0.678344540 0.553436000 0.990237700 0.104660880 0.571013320 0.082684920 0.441647420 0.812901370 0.197340870 0.256636420 0.782916170 0.200503960 0.555964330 0.645962970 0.239250630 0.108424000 0.654280170 0.327117700 0.410358680 0.874548190 0.447314850 0.283705700 0.918156790 0.429237320 0.586035870 0.970587300 0.331748480 0.186042480 0.941926720 0.328921910 0.487272850 0.711736260 0.407738150 0.194696580 0.702060440 0.436867780 0.514564530 0.754273190 0.099930330 0.359976310 0.665545590 0.102790530 0.651896320 0.503729170 0.188385610 0.338070050 0.395372950 0.149201290 0.662790820 0.549668410 0.491430750 0.105868170 0.583337230 0.581455360 0.438217320 0.821626080 0.698119510 0.251577470 0.828905080 0.717130540 0.586822370 0.650078860 0.738298310 0.107660150 0.643911890 0.833153290 0.411079860 0.885036570 0.947042590 0.281722130 0.885398160 0.978631000 0.593625750 0.980575050 0.837050610 0.183015100 0.932122710 0.831030040 0.486156630 0.722243160 0.911967440 0.191782260 0.689403590 0.907770190 0.519314300 0.771688900 0.624455430 0.359925960 0.661383510 0.583244040 0.662020830 0.515654500 0.683876040 0.334365410 0.403994440 0.614387070 0.676248140 0.550468200 0.350579850 0.696434280 0.542081850 0.272570900 0.585031250 0.830109940 0.779978540 0.698841060 0.120947300 0.365967000 0.672682710 0.161538530 0.648362770 0.624921070 0.713737100 0.466189430 0.765796490 0.490893070 0.590298280 0.765875030 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 0.613484500 0.229333070 0.561435630 0.081107510 0.015700990 0.618809210 0.769100350 0.858031880 0.695142190 0.147735700 0.268961750 0.673997750 0.112290550 0.615124380 0.658531510 0.794243190 0.524059800 0.768072350 0.520772400 0.587560910 0.805524130 0.373169590 0.660818740 0.710123930 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 0.30428268 0.08936163 0.60928126 0.09600423 0.39792568 0.14981505 0.08900007 0.38237978 0.46270595 0.34704349 0.37126768 0.22876824 0.34328898 0.35002092 0.53762481 0.12443033 0.63160667 0.38211269 0.37518701 0.62467666 0.30680081 0.32002864 0.59691601 0.61607756 0.10909089 0.89644036 0.14672206 0.08386218 0.87641189 0.46370269 0.35519492 0.87217141 0.22863358 0.34173672 0.84132022 0.53879168 0.62037031 0.17361762 0.38686849 0.86504115 0.09933054 0.30833993 0.81162771 0.12235655 0.61712696 0.59224081 0.36942799 0.14867711 0.59559387 0.42510741 0.46112431 0.84247652 0.34797597 0.22962594 0.83429956 0.35349146 0.53617565 0.62774901 0.67924345 0.38528449 0.87143860 0.60504732 0.30521399 0.80974976 0.65569901 0.65285018 0.59954740 0.86995360 0.14773950 0.58561406 0.92529962 0.46336478 0.85257411 0.85072759 0.22657433 0.83678103 0.85532085 0.54536029 0.96430329 0.38808022 0.65082337 0.54216428 0.22398402 0.65259757 0.59177779 0.50617887 0.71821513 0.06704685 0.01763902 0.10349219 0.07696142 0.03115774 0.43862849 0.29693304 0.24317898 0.26855453 0.30376466 0.18933069 0.55288257 0.14987674 0.27109826 0.10774138 0.15164648 0.27899187 0.41512953 0.41363306 0.49199839 0.26803195 0.35657455 0.44146948 0.59635279 0.46064481 0.31134510 0.18423186 0.44390403 0.37735571 0.48080115 0.21817807 0.43792903 0.19454686 0.19476215 0.40714735 0.51423307 0.26280261 0.07267947 0.35644028 0.15119909 0.07263389 0.63714534 0.00947616 0.14712043 0.33627234 0.89618041 0.23101502 0.65820443 0.04625123 0.52275760 0.10985540 0.06636264 0.52951355 0.43141299 0.30378592 0.74457817 0.26837807 0.37719863 0.68938657 0.56242959 0.16126491 0.76503957 0.10679992 0.13950790 0.78071186 0.41227106 0.41721745 0.99466970 0.26844563 0.37358326 0.94383747 0.59166904 0.47206253 0.81182498 0.18573946 0.43530374 0.87266341 0.48378386 0.22898373 0.93740474 0.19231752 0.18291285 0.86530757 0.51959036 0.27254644 0.57979221 0.35856776 0.02419279 0.64473000 0.32713168 0.92373389 0.54101710 0.67834454 0.55343600 0.99023770 0.10466088 0.57101332 0.08268492 0.44164742 0.81290137 0.19734087 0.25663642 0.78291617 0.20050396 0.55596433 0.64596297 0.23925063 0.10842400 0.65428017 0.32711770 0.41035868 0.87454819 0.44731485 0.28370570 0.91815679 0.42923732 0.58603587 0.97058730 0.33174848 0.18604248 0.94192672 0.32892191 0.48727285 0.71173626 0.40773815 0.19469658 0.70206044 0.43686778 0.51456453 0.75427319 0.09993033 0.35997631 0.66554559 0.10279053 0.65189632 0.50372917 0.18838561 0.33807005 0.39537295 0.14920129 0.66279082 0.54966841 0.49143075 0.10586817 0.58333723 0.58145536 0.43821732 0.82162608 0.69811951 0.25157747 0.82890508 0.71713054 0.58682237 0.65007886 0.73829831 0.10766015 0.64391189 0.83315329 0.41107986 0.88503657 0.94704259 0.28172213 0.88539816 0.97863100 0.59362575 0.98057505 0.83705061 0.18301510 0.93212271 0.83103004 0.48615663 0.72224316 0.91196744 0.19178226 0.68940359 0.90777019 0.51931430 0.77168890 0.62445543 0.35992596 0.66138351 0.58324404 0.66202083 0.51565450 0.68387604 0.33436541 0.40399444 0.61438707 0.67624814 0.55046820 0.35057985 0.69643428 0.54208185 0.27257090 0.58503125 0.83010994 0.77997854 0.69884106 0.12094730 0.36596700 0.67268271 0.16153853 0.64836277 0.62492107 0.71373710 0.46618943 0.76579649 0.49089307 0.59029828 0.76587503 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 0.61348450 0.22933307 0.56143563 0.08110751 0.01570099 0.61880921 0.76910035 0.85803188 0.69514219 0.14773570 0.26896175 0.67399775 0.11229055 0.61512438 0.65853151 0.79424319 0.52405980 0.76807235 0.52077240 0.58756091 0.80552413 0.37316959 0.66081874 0.71012393 position of ions in cartesian coordinates (Angst): 1.20464175 1.27146041 9.04670546 3.59852057 1.21200593 7.19909882 2.96502780 0.87076832 14.27404639 0.93549594 3.87751516 3.50981905 0.86724516 3.72603094 10.84012693 3.38170282 3.61775108 5.35950912 3.34511767 3.41071585 12.59530201 1.21248895 6.15457751 8.95201383 3.65594229 6.08704927 7.18763120 3.11846148 5.81654061 14.43326793 1.06301654 8.73520173 3.43735747 0.81717992 8.54003791 10.86347824 3.46113296 8.49871731 5.35635435 3.32999196 8.19809345 12.62263907 6.04508682 1.69178565 9.06343119 8.42923778 0.96790857 7.22368921 7.90876013 1.19228138 14.45785294 5.77098397 3.59982455 3.48315976 5.80365726 4.14238264 10.80307277 8.20936080 3.39078920 5.37960304 8.12968189 3.44453390 12.56135155 6.11698723 6.61876553 9.02632174 8.49157658 5.89577470 7.15045569 7.89046078 6.38934098 15.29476510 5.84218172 8.47710626 3.46119373 5.70641080 9.01641559 10.85556179 8.30775495 8.28976187 5.30811090 8.15386213 8.33452007 12.77652636 9.39647983 3.78157785 15.24728165 5.28302224 2.18257197 15.28884704 5.76647215 4.93236889 16.82611424 0.65332596 0.17188026 2.42458191 0.74993670 0.30361099 10.27604790 2.89341056 2.36961380 6.29160959 2.95998005 1.84489883 12.95275593 1.46044692 2.64166820 2.52413057 1.47769183 2.71858606 9.72552179 4.03057290 4.79418975 6.27936675 3.47457652 4.30181988 13.97116233 4.48867043 3.03384628 4.31612506 4.32554292 3.67707479 11.26405549 2.12599693 4.26732061 4.55778158 1.89782471 3.96737407 12.04728781 2.56083273 0.70821201 8.35056882 1.47333232 0.70776787 14.92683714 0.09233874 1.43358855 7.87808077 8.73266869 2.25108428 15.42020276 0.45068679 5.09391734 2.57365716 0.64665880 5.15974948 10.10700548 2.96018722 7.25540795 6.28747554 3.67554415 6.71760334 13.17642046 1.57141689 7.45479038 2.50207435 1.35940962 7.60750619 9.65855447 4.06550034 9.69237985 6.28905832 3.64031483 9.19705434 13.86143294 4.59992835 7.91068239 4.35144463 4.24173894 8.50351152 11.33393346 2.23129074 9.13437176 4.50555332 1.78236134 8.43183386 12.17279669 2.65577973 5.64968083 8.40041074 0.23574229 6.28245543 7.66393632 9.00115862 5.27184375 15.89203881 5.39285748 9.64919302 2.45196161 5.56413651 0.80570832 10.34677443 7.92117108 1.92295259 6.01239592 7.62898569 1.95377475 13.02495441 6.29446989 2.33133470 2.54012278 6.37551535 3.18753955 9.61375184 8.52187742 4.35877904 6.64656635 8.94681357 4.18262580 13.72946083 9.45771324 3.23266335 4.35854369 9.17843538 3.20512035 11.41567240 6.93538587 3.97313101 4.56128917 6.84110159 4.25697945 12.05505315 7.34987933 0.97375311 8.43340980 6.48528920 1.00162382 15.27241838 4.90849823 1.83568967 7.92019695 3.85264054 1.45386511 15.52765124 5.35614488 4.78865849 2.48024561 5.68422464 5.66588709 10.26641514 8.00618744 6.80269990 5.89387646 8.07711635 6.98794946 13.74788670 6.33457644 7.19421499 2.52222754 6.27448351 8.11851227 9.63064741 8.62407955 9.22828605 6.60009591 8.62760300 9.53609363 13.90727411 9.55503707 8.15648900 4.28761920 9.08290197 8.09782264 11.38952196 7.03776847 8.88650256 4.49301342 6.71776919 8.84560322 12.16632924 7.51958358 6.08489354 8.43223021 6.44473256 5.68331656 15.50961216 5.02470246 6.66390697 7.83340583 3.93665110 5.98678421 15.84292502 5.36393829 3.41616224 16.31583945 5.28221901 2.65601807 13.70592492 8.08885689 7.60036049 16.37222472 1.17854919 3.56609956 15.75939527 1.57408313 6.31785431 14.64045085 6.95488270 4.54269899 17.94083511 4.78341916 5.75205534 17.94267512 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 5.97798928 2.23469482 13.15313428 0.79033753 0.15299547 14.49726415 7.49435992 8.36093721 16.28556878 1.43958394 2.62084936 15.79020361 1.09419505 5.99396880 15.42786549 7.73935980 5.10660639 17.99415323 5.07457291 5.72538153 18.87156155 3.63628390 6.43922926 16.63655619 -------------------------------------------------------------------------------------------------------- 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 426139. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12073. 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 1346 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) : 0.4236152E+04 (-0.2386078E+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 = 46038.51969050 -Hartree energ DENC = -76148.12898067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.93227829 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.01393628 eigenvalues EBANDS = -1927.21723358 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.15173467 eV energy without entropy = 4236.16567095 energy(sigma->0) = 4236.15638010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3348 total energy-change (2. order) :-0.4661553E+04 (-0.4564159E+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 = 46038.51969050 -Hartree energ DENC = -76148.12898067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.93227829 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01414254 eigenvalues EBANDS = -6588.79878044 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.40173337 eV energy without entropy = -425.41587591 energy(sigma->0) = -425.40644755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5170509E+03 (-0.5147849E+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 = 46038.51969050 -Hartree energ DENC = -76148.12898067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.93227829 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02083657 eigenvalues EBANDS = -7105.85633526 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.45259415 eV energy without entropy = -942.47343073 energy(sigma->0) = -942.45953968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1241738E+02 (-0.1237075E+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 = 46038.51969050 -Hartree energ DENC = -76148.12898067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.93227829 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02147173 eigenvalues EBANDS = -7118.27435175 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.86997549 eV energy without entropy = -954.89144722 energy(sigma->0) = -954.87713274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4032819E+00 (-0.4027563E+00) number of electron 560.0000418 magnetization augmentation part 51.9007479 magnetization Broyden mixing: rms(total) = 0.81119E+01 rms(broyden)= 0.81062E+01 rms(prec ) = 0.84243E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -76148.12898067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.93227829 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02116037 eigenvalues EBANDS = -7118.67732228 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.27325738 eV energy without entropy = -955.29441775 energy(sigma->0) = -955.28031084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1081061E+03 (-0.4709013E+02) number of electron 560.0000355 magnetization augmentation part 42.2573862 magnetization Broyden mixing: rms(total) = 0.37535E+01 rms(broyden)= 0.37512E+01 rms(prec ) = 0.37866E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1332 1.1332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -77465.95404195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.76487878 PAW double counting = 45825.58835934 -45428.94896415 entropy T*S EENTRO = 0.01192836 eigenvalues EBANDS = -5752.86622587 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.16720400 eV energy without entropy = -847.17913236 energy(sigma->0) = -847.17118012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4716274E+00 (-0.1456497E+01) number of electron 560.0000353 magnetization augmentation part 41.5712723 magnetization Broyden mixing: rms(total) = 0.14582E+01 rms(broyden)= 0.14580E+01 rms(prec ) = 0.14868E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2761 1.2761 1.2761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -77682.72589098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.85745851 PAW double counting = 65351.73804064 -64954.77846172 entropy T*S EENTRO = 0.01162075 eigenvalues EBANDS = -5547.03520531 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.69557662 eV energy without entropy = -846.70719736 energy(sigma->0) = -846.69945020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3604870E+00 (-0.9503409E-01) number of electron 560.0000354 magnetization augmentation part 41.7853200 magnetization Broyden mixing: rms(total) = 0.59726E+00 rms(broyden)= 0.59725E+00 rms(prec ) = 0.61540E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5601 1.0855 1.0855 2.5091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -77788.36844099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.78147267 PAW double counting = 75252.12369503 -74855.21005693 entropy T*S EENTRO = 0.01173260 eigenvalues EBANDS = -5444.91035348 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.33508960 eV energy without entropy = -846.34682220 energy(sigma->0) = -846.33900046 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.7551002E-01 (-0.4286235E-01) number of electron 560.0000353 magnetization augmentation part 41.7111112 magnetization Broyden mixing: rms(total) = 0.87051E-01 rms(broyden)= 0.87007E-01 rms(prec ) = 0.10022E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5016 2.5167 1.0375 1.0375 1.4149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -77925.50658686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.73571848 PAW double counting = 83134.76515158 -82738.41937110 entropy T*S EENTRO = 0.01188415 eigenvalues EBANDS = -5313.08323732 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25957958 eV energy without entropy = -846.27146372 energy(sigma->0) = -846.26354096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.6031175E-02 (-0.6819676E-02) number of electron 560.0000353 magnetization augmentation part 41.6682814 magnetization Broyden mixing: rms(total) = 0.57148E-01 rms(broyden)= 0.57119E-01 rms(prec ) = 0.68458E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4000 2.5562 1.7028 1.0279 1.0279 0.6850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -77953.83932963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.28140136 PAW double counting = 82640.65204611 -82244.26662514 entropy T*S EENTRO = 0.01193703 eigenvalues EBANDS = -5285.32983962 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25354840 eV energy without entropy = -846.26548543 energy(sigma->0) = -846.25752741 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.7104562E-02 (-0.6794732E-03) number of electron 560.0000353 magnetization augmentation part 41.6813133 magnetization Broyden mixing: rms(total) = 0.31230E-01 rms(broyden)= 0.31226E-01 rms(prec ) = 0.43616E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4877 2.4816 2.3332 1.0237 1.0237 1.0319 1.0319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -77969.61762988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.41837206 PAW double counting = 82424.58188763 -82028.10610336 entropy T*S EENTRO = 0.01216970 eigenvalues EBANDS = -5269.77200148 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24644384 eV energy without entropy = -846.25861354 energy(sigma->0) = -846.25050041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.6581128E-02 (-0.7641395E-03) number of electron 560.0000353 magnetization augmentation part 41.6825290 magnetization Broyden mixing: rms(total) = 0.12729E-01 rms(broyden)= 0.12715E-01 rms(prec ) = 0.24335E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5162 2.9729 2.5083 1.1623 1.1623 0.9153 0.9460 0.9460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -77993.30192708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57245096 PAW double counting = 82100.88045957 -81704.33193018 entropy T*S EENTRO = 0.01305851 eigenvalues EBANDS = -5246.30883598 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23986271 eV energy without entropy = -846.25292122 energy(sigma->0) = -846.24421555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.5583159E-03 (-0.5827708E-03) number of electron 560.0000353 magnetization augmentation part 41.6881617 magnetization Broyden mixing: rms(total) = 0.15132E-01 rms(broyden)= 0.15120E-01 rms(prec ) = 0.20509E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5142 3.1511 2.5367 1.1599 1.1599 1.1692 1.1692 0.9084 0.8589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78012.11253644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.66271517 PAW double counting = 82025.40217961 -81628.80566646 entropy T*S EENTRO = 0.01474804 eigenvalues EBANDS = -5227.63760580 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23930440 eV energy without entropy = -846.25405243 energy(sigma->0) = -846.24422041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.2713825E-02 (-0.4015473E-03) number of electron 560.0000353 magnetization augmentation part 41.6854553 magnetization Broyden mixing: rms(total) = 0.12229E-01 rms(broyden)= 0.12191E-01 rms(prec ) = 0.16307E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3955 3.1653 2.5273 1.3901 1.0689 1.0689 1.0941 0.9217 0.6616 0.6616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78024.06727163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70259963 PAW double counting = 82079.55139378 -81682.95889693 entropy T*S EENTRO = 0.01794957 eigenvalues EBANDS = -5215.72465413 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24201822 eV energy without entropy = -846.25996779 energy(sigma->0) = -846.24800141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.8528946E-03 (-0.1709711E-03) number of electron 560.0000353 magnetization augmentation part 41.6862961 magnetization Broyden mixing: rms(total) = 0.17126E-01 rms(broyden)= 0.17058E-01 rms(prec ) = 0.21853E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4200 3.2223 2.4842 1.7657 1.0969 1.0969 1.0645 0.9129 0.9857 0.9857 0.5850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78029.09723387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.71164040 PAW double counting = 82118.70289951 -81722.11235371 entropy T*S EENTRO = 0.02260687 eigenvalues EBANDS = -5210.70729180 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24287111 eV energy without entropy = -846.26547798 energy(sigma->0) = -846.25040674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3237 total energy-change (2. order) :-0.1450368E-02 (-0.7419265E-04) number of electron 560.0000353 magnetization augmentation part 41.6857965 magnetization Broyden mixing: rms(total) = 0.12409E-01 rms(broyden)= 0.12399E-01 rms(prec ) = 0.16038E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4816 3.6789 2.4058 2.4058 1.2557 1.2557 1.0156 1.0156 0.9069 1.0488 0.7976 0.5114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78030.91808502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.71642528 PAW double counting = 82150.47810390 -81753.88759737 entropy T*S EENTRO = 0.01993665 eigenvalues EBANDS = -5208.88996641 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24432148 eV energy without entropy = -846.26425813 energy(sigma->0) = -846.25096703 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.2858121E-02 (-0.1293366E-03) number of electron 560.0000353 magnetization augmentation part 41.6849790 magnetization Broyden mixing: rms(total) = 0.11261E-01 rms(broyden)= 0.11247E-01 rms(prec ) = 0.13579E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5835 5.0448 2.7075 2.5277 0.9446 1.1069 1.1069 1.0745 1.0745 0.8696 0.8696 0.8379 0.8379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78036.57128196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73255117 PAW double counting = 82180.19541348 -81783.60406457 entropy T*S EENTRO = 0.01833984 eigenvalues EBANDS = -5203.25499906 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24717960 eV energy without entropy = -846.26551945 energy(sigma->0) = -846.25329289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3939 total energy-change (2. order) :-0.2310933E-02 (-0.9415231E-04) number of electron 560.0000353 magnetization augmentation part 41.6826036 magnetization Broyden mixing: rms(total) = 0.79278E-02 rms(broyden)= 0.78900E-02 rms(prec ) = 0.92189E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5809 5.2119 2.6896 2.5402 1.0026 1.2451 1.2451 1.0344 1.0344 1.0473 1.0473 0.9298 0.9298 0.5947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78039.51622417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74009625 PAW double counting = 82192.50493472 -81795.91716416 entropy T*S EENTRO = 0.01564915 eigenvalues EBANDS = -5200.31364382 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24949054 eV energy without entropy = -846.26513969 energy(sigma->0) = -846.25470692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3705 total energy-change (2. order) :-0.1428102E-02 (-0.6891191E-04) number of electron 560.0000353 magnetization augmentation part 41.6833266 magnetization Broyden mixing: rms(total) = 0.80181E-02 rms(broyden)= 0.80001E-02 rms(prec ) = 0.90127E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4827 5.1866 2.6724 2.5527 1.0102 1.2922 1.2922 1.0250 1.0250 1.0402 1.0402 0.9400 0.9400 0.5899 0.1518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78039.18532999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73397288 PAW double counting = 82180.54893421 -81783.96079287 entropy T*S EENTRO = 0.01384037 eigenvalues EBANDS = -5200.63840473 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25091864 eV energy without entropy = -846.26475901 energy(sigma->0) = -846.25553210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) :-0.6711944E-03 (-0.4243688E-04) number of electron 560.0000353 magnetization augmentation part 41.6834408 magnetization Broyden mixing: rms(total) = 0.89909E-02 rms(broyden)= 0.89874E-02 rms(prec ) = 0.10004E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4263 5.1660 2.6659 2.5473 1.0199 1.2815 1.2815 1.0262 1.0262 1.0354 1.0354 0.9433 0.9433 0.6112 0.4059 0.4059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78038.62633625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73274089 PAW double counting = 82177.11402484 -81780.52665273 entropy T*S EENTRO = 0.01311514 eigenvalues EBANDS = -5201.19534322 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25158983 eV energy without entropy = -846.26470498 energy(sigma->0) = -846.25596155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1261287E-03 (-0.9054554E-05) number of electron 560.0000353 magnetization augmentation part 41.6834427 magnetization Broyden mixing: rms(total) = 0.92747E-02 rms(broyden)= 0.92743E-02 rms(prec ) = 0.10295E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3958 5.1853 2.6815 2.5312 1.0340 1.2147 1.2147 1.0036 1.0036 1.0451 1.0451 0.9292 0.9292 0.7549 0.7549 0.6140 0.3912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78038.41827296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73224382 PAW double counting = 82175.81343417 -81779.22575437 entropy T*S EENTRO = 0.01294241 eigenvalues EBANDS = -5201.40317053 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25171596 eV energy without entropy = -846.26465838 energy(sigma->0) = -846.25603010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2265 total energy-change (2. order) :-0.3518958E-04 (-0.1094208E-05) number of electron 560.0000353 magnetization augmentation part 41.6834477 magnetization Broyden mixing: rms(total) = 0.94444E-02 rms(broyden)= 0.94443E-02 rms(prec ) = 0.10483E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3384 5.2037 2.6829 2.5320 1.0159 1.2293 1.2293 1.0140 1.0140 1.0456 1.0456 0.9284 0.9284 0.6646 0.6646 0.6083 0.4490 0.4961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78038.30091124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73214779 PAW double counting = 82175.66472396 -81779.07690813 entropy T*S EENTRO = 0.01285839 eigenvalues EBANDS = -5201.52052342 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25175115 eV energy without entropy = -846.26460954 energy(sigma->0) = -846.25603728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3255 total energy-change (2. order) : 0.2139899E-03 (-0.9188836E-05) number of electron 560.0000353 magnetization augmentation part 41.6834922 magnetization Broyden mixing: rms(total) = 0.98239E-02 rms(broyden)= 0.98230E-02 rms(prec ) = 0.10796E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3881 5.1478 2.6774 2.5408 1.0558 1.4025 1.4025 1.2412 1.2412 1.0092 1.0092 1.0455 1.0455 0.9277 0.9277 0.5789 0.5789 0.5771 0.5771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78039.27956011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73325320 PAW double counting = 82176.28155082 -81779.69444798 entropy T*S EENTRO = 0.01361504 eigenvalues EBANDS = -5200.54280964 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25153716 eV energy without entropy = -846.26515220 energy(sigma->0) = -846.25607551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 3237 total energy-change (2. order) :-0.5614017E-03 (-0.1925619E-04) number of electron 560.0000353 magnetization augmentation part 41.6833069 magnetization Broyden mixing: rms(total) = 0.10094E-01 rms(broyden)= 0.10093E-01 rms(prec ) = 0.11144E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5340 5.5403 2.4400 2.4400 2.7419 2.5111 1.0641 1.4224 1.4224 1.0400 1.0400 1.0417 1.0417 0.9421 0.9421 0.8087 0.8087 0.6771 0.6111 0.6111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78037.97013172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73169092 PAW double counting = 82175.51406106 -81778.92675529 entropy T*S EENTRO = 0.01253912 eigenvalues EBANDS = -5201.85036415 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25209856 eV energy without entropy = -846.26463769 energy(sigma->0) = -846.25627827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 4137 total energy-change (2. order) :-0.9416347E-03 (-0.9051084E-04) number of electron 560.0000353 magnetization augmentation part 41.6830287 magnetization Broyden mixing: rms(total) = 0.15030E-01 rms(broyden)= 0.15028E-01 rms(prec ) = 0.16414E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5086 5.8752 2.6288 2.8452 2.4717 1.0678 1.5826 1.5826 1.3390 1.3390 1.1207 1.1207 1.0167 0.9312 0.9312 0.8013 0.8013 0.7925 0.6666 0.6293 0.6293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78037.20123949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73089830 PAW double counting = 82175.17725262 -81778.58952146 entropy T*S EENTRO = 0.01198047 eigenvalues EBANDS = -5202.61927213 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25304020 eV energy without entropy = -846.26502067 energy(sigma->0) = -846.25703369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 4560 total energy-change (2. order) : 0.1088027E-02 (-0.1515979E-03) number of electron 560.0000353 magnetization augmentation part 41.6830970 magnetization Broyden mixing: rms(total) = 0.11288E-01 rms(broyden)= 0.11284E-01 rms(prec ) = 0.12287E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5925 6.1257 4.1464 2.8480 2.4776 2.0887 2.0887 1.0665 1.3155 1.3155 1.1202 1.1202 0.9622 0.9622 0.9675 0.8054 0.8054 0.8266 0.6886 0.5945 0.5945 0.5235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78040.19929770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73588274 PAW double counting = 82173.48127377 -81776.89699336 entropy T*S EENTRO = 0.01382242 eigenvalues EBANDS = -5199.62350154 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25195217 eV energy without entropy = -846.26577459 energy(sigma->0) = -846.25655964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 4452 total energy-change (2. order) : 0.9751292E-03 (-0.4075641E-03) number of electron 560.0000353 magnetization augmentation part 41.6825460 magnetization Broyden mixing: rms(total) = 0.16580E-01 rms(broyden)= 0.16503E-01 rms(prec ) = 0.18788E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5996 6.3278 5.5301 2.8842 2.4767 1.9089 1.9089 1.0662 1.3190 1.3190 1.2927 0.9631 0.9631 0.9946 0.9946 0.8068 0.8068 0.8138 0.8138 0.5868 0.5868 0.5425 0.2862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78043.09959106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74130684 PAW double counting = 82167.52375393 -81770.94303325 entropy T*S EENTRO = 0.02008886 eigenvalues EBANDS = -5196.73036387 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25097704 eV energy without entropy = -846.27106591 energy(sigma->0) = -846.25767333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 4326 total energy-change (2. order) : 0.5660357E-02 (-0.3771143E-03) number of electron 560.0000353 magnetization augmentation part 41.6829147 magnetization Broyden mixing: rms(total) = 0.23293E-01 rms(broyden)= 0.23216E-01 rms(prec ) = 0.26594E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5260 6.3357 5.1886 2.8848 2.4769 1.9106 1.9106 1.0663 1.3363 1.3363 1.3000 1.0048 1.0048 0.9452 0.9452 0.8276 0.8276 0.8020 0.8020 0.5882 0.5882 0.5207 0.1332 0.3624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78047.74077626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74387944 PAW double counting = 82163.04165000 -81766.46306796 entropy T*S EENTRO = 0.02889401 eigenvalues EBANDS = -5192.09275740 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24531669 eV energy without entropy = -846.27421069 energy(sigma->0) = -846.25494802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 3021 total energy-change (2. order) :-0.7999291E-03 (-0.3156129E-03) number of electron 560.0000353 magnetization augmentation part 41.6826844 magnetization Broyden mixing: rms(total) = 0.27393E-01 rms(broyden)= 0.27377E-01 rms(prec ) = 0.31639E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4830 6.5101 5.4624 2.9152 2.4819 1.0663 1.6602 1.6602 1.6272 1.2829 1.2829 1.0192 1.0192 0.9153 0.9153 0.8962 0.8962 0.7827 0.7292 0.5973 0.5973 0.3019 0.4380 0.2673 0.2673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78047.17405635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74356861 PAW double counting = 82163.63344032 -81767.05463086 entropy T*S EENTRO = 0.02863219 eigenvalues EBANDS = -5192.65993202 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24611661 eV energy without entropy = -846.27474881 energy(sigma->0) = -846.25566068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) : 0.7277855E-03 (-0.1493825E-04) number of electron 560.0000353 magnetization augmentation part 41.6826390 magnetization Broyden mixing: rms(total) = 0.23491E-01 rms(broyden)= 0.23491E-01 rms(prec ) = 0.27111E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4575 6.5452 5.1350 2.9398 2.4819 1.6289 1.6289 1.0670 1.6645 0.8737 1.2774 1.2774 1.0174 1.0174 0.9399 0.9399 0.8609 0.8609 0.8086 0.7635 0.6373 0.5884 0.5884 0.3929 0.2514 0.2514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78047.88364537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74386166 PAW double counting = 82165.53344439 -81768.95517892 entropy T*S EENTRO = 0.02875662 eigenvalues EBANDS = -5191.94948870 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24538883 eV energy without entropy = -846.27414544 energy(sigma->0) = -846.25497437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 4254 total energy-change (2. order) :-0.2288216E-02 (-0.4358590E-04) number of electron 560.0000353 magnetization augmentation part 41.6825831 magnetization Broyden mixing: rms(total) = 0.31621E-01 rms(broyden)= 0.31616E-01 rms(prec ) = 0.36375E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4559 6.5848 5.4274 2.9507 2.4696 1.0662 1.7329 1.7329 1.7353 0.7128 0.7128 1.2999 1.2999 1.0284 1.0284 0.9221 0.9221 0.9292 0.9292 0.8124 0.6755 0.6755 0.5944 0.5944 0.4060 0.3049 0.3049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78046.54742499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74238784 PAW double counting = 82168.23178249 -81771.65422890 entropy T*S EENTRO = 0.02739896 eigenvalues EBANDS = -5193.28445393 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24767704 eV energy without entropy = -846.27507600 energy(sigma->0) = -846.25681003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 3300 total energy-change (2. order) :-0.8045089E-03 (-0.2658955E-04) number of electron 560.0000353 magnetization augmentation part 41.6823631 magnetization Broyden mixing: rms(total) = 0.29206E-01 rms(broyden)= 0.29205E-01 rms(prec ) = 0.33820E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5448 6.5862 6.6855 2.5500 2.5500 2.9542 2.4695 1.0661 1.8745 1.2727 1.2727 0.8631 0.8631 0.9265 0.9265 1.0214 1.0214 0.9372 0.9372 0.8161 0.6611 0.6303 0.6303 0.5900 0.5900 0.4142 0.3000 0.3000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78045.71104846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74363774 PAW double counting = 82164.39961867 -81767.82097976 entropy T*S EENTRO = 0.02636510 eigenvalues EBANDS = -5194.12293633 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24848155 eV energy without entropy = -846.27484665 energy(sigma->0) = -846.25726992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 4434 total energy-change (2. order) : 0.1671383E-02 (-0.1628128E-03) number of electron 560.0000353 magnetization augmentation part 41.6817157 magnetization Broyden mixing: rms(total) = 0.29132E-01 rms(broyden)= 0.29130E-01 rms(prec ) = 0.33767E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5565 7.1653 6.7420 2.8027 2.8027 2.9713 2.4475 2.0309 1.0661 0.9795 0.9795 1.2399 1.2399 1.0431 1.0431 0.8765 0.8765 0.8946 0.8946 0.8131 0.6983 0.6016 0.6016 0.6097 0.6097 0.5603 0.3010 0.3010 0.3894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78046.58032703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74923018 PAW double counting = 82154.15442496 -81757.57513721 entropy T*S EENTRO = 0.02902695 eigenvalues EBANDS = -5193.26088952 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24681017 eV energy without entropy = -846.27583712 energy(sigma->0) = -846.25648582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.5453330E-03 (-0.1228245E-03) number of electron 560.0000353 magnetization augmentation part 41.6812338 magnetization Broyden mixing: rms(total) = 0.26079E-01 rms(broyden)= 0.26069E-01 rms(prec ) = 0.29263E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5176 7.1110 6.7326 2.7843 2.7843 2.9841 2.4573 1.0661 2.0146 0.9793 0.9793 1.2533 1.2533 1.0358 1.0358 0.9080 0.9080 0.8698 0.8698 0.7785 0.7068 0.6535 0.6535 0.5897 0.5897 0.4973 0.4973 0.4121 0.3024 0.3024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78047.07652774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75129632 PAW double counting = 82148.88973828 -81752.31119890 entropy T*S EENTRO = 0.02968210 eigenvalues EBANDS = -5192.76611639 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24626484 eV energy without entropy = -846.27594694 energy(sigma->0) = -846.25615887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 3381 total energy-change (2. order) :-0.9145868E-03 (-0.1710454E-04) number of electron 560.0000354 magnetization augmentation part 41.6814196 magnetization Broyden mixing: rms(total) = 0.30727E-01 rms(broyden)= 0.30723E-01 rms(prec ) = 0.35067E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4994 7.0524 6.7513 2.8647 2.8647 2.9793 2.4600 2.0591 1.0661 1.2516 1.2516 0.9424 0.9424 1.0353 1.0353 0.9180 0.9180 0.6698 0.6698 0.8723 0.8723 0.7460 0.7460 0.6775 0.6775 0.5983 0.5983 0.3024 0.3024 0.4697 0.3866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78046.43948510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74951467 PAW double counting = 82149.21478267 -81752.63652341 entropy T*S EENTRO = 0.02928432 eigenvalues EBANDS = -5193.40161407 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24717942 eV energy without entropy = -846.27646374 energy(sigma->0) = -846.25694086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 3759 total energy-change (2. order) :-0.1117854E-02 (-0.4503920E-04) number of electron 560.0000354 magnetization augmentation part 41.6818141 magnetization Broyden mixing: rms(total) = 0.32584E-01 rms(broyden)= 0.32583E-01 rms(prec ) = 0.37571E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5341 7.5634 6.9082 2.7403 2.7403 2.9987 2.5115 2.2238 1.0661 1.3927 1.3927 1.1704 1.1704 0.8945 0.8945 1.0367 1.0367 0.9719 0.9719 0.8187 0.8187 0.8211 0.8211 0.5815 0.5815 0.6061 0.6061 0.6519 0.5603 0.3022 0.3022 0.4022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78045.57734384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74749921 PAW double counting = 82149.15629215 -81752.57730107 entropy T*S EENTRO = 0.02818441 eigenvalues EBANDS = -5194.26248962 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24829728 eV energy without entropy = -846.27648168 energy(sigma->0) = -846.25769208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 3948 total energy-change (2. order) : 0.2683992E-02 (-0.8417918E-04) number of electron 560.0000353 magnetization augmentation part 41.6819495 magnetization Broyden mixing: rms(total) = 0.20204E-01 rms(broyden)= 0.20157E-01 rms(prec ) = 0.22345E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5369 7.2692 6.9257 3.1198 3.1198 3.0696 2.6309 2.3662 1.0661 1.4335 1.4335 0.9443 0.9443 1.1270 1.1270 1.0960 1.0586 1.0586 0.8950 0.8950 0.8489 0.7294 0.7294 0.7453 0.6851 0.6050 0.6050 0.5652 0.5652 0.5174 0.3022 0.3022 0.4011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78047.91944954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74674708 PAW double counting = 82145.98479306 -81749.40776287 entropy T*S EENTRO = 0.03042720 eigenvalues EBANDS = -5191.91722972 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24561329 eV energy without entropy = -846.27604049 energy(sigma->0) = -846.25575569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 4803 total energy-change (2. order) :-0.3871239E-02 (-0.1154823E-03) number of electron 560.0000353 magnetization augmentation part 41.6824186 magnetization Broyden mixing: rms(total) = 0.28649E-01 rms(broyden)= 0.28637E-01 rms(prec ) = 0.33179E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5207 7.3827 6.8202 3.3052 3.3052 3.1515 2.7282 2.3527 1.0661 1.3936 1.3936 0.9298 0.9298 1.1422 1.1422 1.1894 1.0764 1.0764 0.8922 0.8922 0.6197 0.6197 0.7782 0.7782 0.7561 0.7228 0.6116 0.6116 0.5640 0.5640 0.3022 0.3022 0.3923 0.3923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78045.33312800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73928484 PAW double counting = 82148.06719500 -81751.49009805 entropy T*S EENTRO = 0.02670849 eigenvalues EBANDS = -5194.49630830 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24948453 eV energy without entropy = -846.27619302 energy(sigma->0) = -846.25838736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.1335437E-02 (-0.2022833E-03) number of electron 560.0000353 magnetization augmentation part 41.6835200 magnetization Broyden mixing: rms(total) = 0.21829E-01 rms(broyden)= 0.21804E-01 rms(prec ) = 0.24855E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4856 7.3942 6.8799 3.2938 3.2938 3.1616 2.7202 2.3527 1.0661 1.3674 1.3674 0.9357 0.9357 1.2260 1.1575 1.1575 1.0702 1.0702 0.8879 0.8879 0.7922 0.7922 0.7714 0.7124 0.6336 0.6336 0.6100 0.6100 0.5481 0.5481 0.3022 0.3022 0.4003 0.3150 0.3150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78044.23146106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73521222 PAW double counting = 82148.87200237 -81752.29363931 entropy T*S EENTRO = 0.02289844 eigenvalues EBANDS = -5195.59269411 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25081996 eV energy without entropy = -846.27371840 energy(sigma->0) = -846.25845278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.3352263E-04 (-0.3871796E-04) number of electron 560.0000353 magnetization augmentation part 41.6832619 magnetization Broyden mixing: rms(total) = 0.23822E-01 rms(broyden)= 0.23822E-01 rms(prec ) = 0.27406E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4590 7.3861 7.0520 3.2573 3.2573 3.1567 2.7337 2.3004 1.0661 1.4342 1.4342 0.9423 0.9423 1.2159 1.1100 1.1100 1.0713 1.0713 0.8124 0.8124 0.8210 0.7859 0.7859 0.6242 0.6242 0.6616 0.6175 0.6175 0.5805 0.5805 0.3022 0.3022 0.4163 0.4163 0.3907 0.3718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78044.48493749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73610259 PAW double counting = 82148.29083972 -81751.71220351 entropy T*S EENTRO = 0.02398000 eigenvalues EBANDS = -5195.34149629 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25085348 eV energy without entropy = -846.27483348 energy(sigma->0) = -846.25884682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 2517 total energy-change (2. order) : 0.9493573E-04 (-0.2306779E-05) number of electron 560.0000353 magnetization augmentation part 41.6832249 magnetization Broyden mixing: rms(total) = 0.24361E-01 rms(broyden)= 0.24361E-01 rms(prec ) = 0.28021E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4189 7.3859 7.0505 3.2579 3.2579 3.1548 2.7348 2.3007 1.0661 1.4340 1.4340 0.9417 0.9417 1.2194 1.1103 1.1103 1.0716 1.0716 0.8185 0.8185 0.8200 0.7823 0.7823 0.6259 0.6259 0.6621 0.6172 0.6172 0.5789 0.5789 0.0052 0.3022 0.3022 0.4183 0.4183 0.3892 0.3759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78044.54411757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73619887 PAW double counting = 82148.12856773 -81751.54992173 entropy T*S EENTRO = 0.02422812 eigenvalues EBANDS = -5195.28257546 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25075855 eV energy without entropy = -846.27498667 energy(sigma->0) = -846.25883459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 1941 total energy-change (2. order) :-0.3714718E-04 (-0.2371520E-06) number of electron 560.0000353 magnetization augmentation part 41.6832032 magnetization Broyden mixing: rms(total) = 0.24018E-01 rms(broyden)= 0.24018E-01 rms(prec ) = 0.27591E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4459 7.6212 6.9360 3.3297 3.3297 3.3728 2.7119 2.3962 1.0661 1.4905 1.4905 0.9810 0.9810 1.0679 1.0679 1.1467 1.0928 1.0928 1.0062 1.0062 0.7803 0.7803 0.8351 0.8351 0.8255 0.3237 0.6844 0.6050 0.6003 0.6003 0.5342 0.5342 0.3022 0.3022 0.4843 0.4843 0.3998 0.3998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78044.49519927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73609644 PAW double counting = 82147.85001043 -81751.27133429 entropy T*S EENTRO = 0.02404983 eigenvalues EBANDS = -5195.33128033 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25079570 eV energy without entropy = -846.27484553 energy(sigma->0) = -846.25881231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 2157 total energy-change (2. order) :-0.3293262E-03 (-0.1817948E-05) number of electron 560.0000353 magnetization augmentation part 41.6831295 magnetization Broyden mixing: rms(total) = 0.22334E-01 rms(broyden)= 0.22332E-01 rms(prec ) = 0.25483E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4614 7.7204 6.6931 3.3883 3.3883 3.4498 2.8673 2.3947 1.0661 1.6890 1.2423 1.2423 1.3053 1.3053 1.2308 1.2308 0.3871 1.0641 1.0641 1.0598 1.0598 0.7721 0.7721 0.8325 0.7579 0.7579 0.7332 0.7332 0.6858 0.3022 0.3022 0.5885 0.5885 0.5204 0.5204 0.5060 0.5060 0.4025 0.4025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78044.24909631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73508237 PAW double counting = 82144.05909316 -81747.47920867 entropy T*S EENTRO = 0.02312327 eigenvalues EBANDS = -5195.57698033 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25112502 eV energy without entropy = -846.27424829 energy(sigma->0) = -846.25883278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 3867 total energy-change (2. order) :-0.8021190E-03 (-0.2238598E-04) number of electron 560.0000353 magnetization augmentation part 41.6829683 magnetization Broyden mixing: rms(total) = 0.18169E-01 rms(broyden)= 0.18147E-01 rms(prec ) = 0.20118E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4270 7.7099 6.6956 3.3878 3.3878 3.4407 2.8667 2.3991 1.0661 1.2315 1.2315 1.6081 1.3338 1.3338 1.2536 1.2536 0.3814 1.0593 1.0593 1.0643 1.0643 0.7710 0.7710 0.1127 0.8350 0.7609 0.7609 0.7460 0.7460 0.6841 0.3022 0.3022 0.5900 0.5900 0.5206 0.5206 0.5042 0.5042 0.4019 0.4019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78043.45356611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73462852 PAW double counting = 82138.79133084 -81742.20830706 entropy T*S EENTRO = 0.02024589 eigenvalues EBANDS = -5196.37312072 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25192714 eV energy without entropy = -846.27217304 energy(sigma->0) = -846.25867577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1952987E-03 (-0.1115917E-04) number of electron 560.0000353 magnetization augmentation part 41.6830837 magnetization Broyden mixing: rms(total) = 0.18160E-01 rms(broyden)= 0.18159E-01 rms(prec ) = 0.20184E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3967 7.6965 6.6445 3.4467 3.4467 3.4364 2.8789 2.3856 1.0661 1.2441 1.2441 1.3743 1.3743 1.4716 1.2855 1.2855 1.0612 1.0612 1.0625 1.0625 0.3868 0.7712 0.7712 0.8483 0.7607 0.7607 0.7515 0.7515 0.6952 0.1048 0.1048 0.3022 0.3022 0.5905 0.5905 0.5222 0.5222 0.5007 0.5007 0.4015 0.4015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78043.44821691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73453705 PAW double counting = 82138.77278462 -81742.18974308 entropy T*S EENTRO = 0.02023923 eigenvalues EBANDS = -5196.37858485 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25212244 eV energy without entropy = -846.27236167 energy(sigma->0) = -846.25886885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- eigenvalue-minimisations : 2094 total energy-change (2. order) :-0.1012707E-03 (-0.6774802E-06) number of electron 560.0000353 magnetization augmentation part 41.6831238 magnetization Broyden mixing: rms(total) = 0.17533E-01 rms(broyden)= 0.17533E-01 rms(prec ) = 0.19414E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3697 7.6951 6.6628 3.4368 3.4368 3.4385 2.8807 2.3912 1.0661 1.2407 1.2407 1.3742 1.3742 1.4730 1.2831 1.2831 1.0624 1.0624 1.0644 1.0644 0.3758 0.7716 0.7716 0.2524 0.8458 0.7640 0.7640 0.7485 0.7485 0.7014 0.5905 0.5905 0.3022 0.3022 0.5215 0.5215 0.5013 0.5013 0.1254 0.1254 0.4012 0.4012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78043.37957767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73406301 PAW double counting = 82139.30547231 -81742.72223022 entropy T*S EENTRO = 0.01984417 eigenvalues EBANDS = -5196.44665681 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25222371 eV energy without entropy = -846.27206788 energy(sigma->0) = -846.25883844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 47) --------------------------------------- eigenvalue-minimisations : 2769 total energy-change (2. order) :-0.1273218E-03 (-0.3382320E-05) number of electron 560.0000353 magnetization augmentation part 41.6831796 magnetization Broyden mixing: rms(total) = 0.16589E-01 rms(broyden)= 0.16588E-01 rms(prec ) = 0.18291E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3620 7.7030 6.6226 3.3517 3.3517 3.4930 2.8528 2.3915 1.0661 1.2150 1.2150 1.3091 1.3091 1.4057 1.3189 1.3189 0.7431 0.7431 0.3996 1.0587 1.0587 1.0604 1.0604 0.7684 0.7684 0.8657 0.7771 0.7771 0.7380 0.7380 0.6875 0.3022 0.3022 0.5895 0.5895 0.5137 0.5137 0.5143 0.5143 0.1984 0.1984 0.4000 0.4000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78043.24270934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73366177 PAW double counting = 82140.59539244 -81744.01209177 entropy T*S EENTRO = 0.01924022 eigenvalues EBANDS = -5196.58270584 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25235103 eV energy without entropy = -846.27159125 energy(sigma->0) = -846.25876444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 48) --------------------------------------- eigenvalue-minimisations : 2094 total energy-change (2. order) :-0.4949331E-04 (-0.7637484E-06) number of electron 560.0000353 magnetization augmentation part 41.6831608 magnetization Broyden mixing: rms(total) = 0.16155E-01 rms(broyden)= 0.16155E-01 rms(prec ) = 0.17832E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3605 7.6889 6.3829 3.3499 3.3499 3.4948 2.8378 2.3930 1.5708 1.5708 1.0661 1.0739 1.0739 1.2582 1.2582 1.3587 1.3587 1.3070 0.4012 1.0547 1.0547 1.0516 1.0516 0.7652 0.7652 0.8663 0.7879 0.7879 0.7302 0.7302 0.6924 0.3022 0.3022 0.5887 0.5887 0.5193 0.5193 0.5059 0.5059 0.2334 0.2334 0.4011 0.4011 0.2698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78043.20188834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73365800 PAW double counting = 82142.34611774 -81745.76313251 entropy T*S EENTRO = 0.01910182 eigenvalues EBANDS = -5196.62311872 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25240053 eV energy without entropy = -846.27150234 energy(sigma->0) = -846.25876780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 49) --------------------------------------- eigenvalue-minimisations : 3705 total energy-change (2. order) :-0.3517525E-03 (-0.1810321E-04) number of electron 560.0000353 magnetization augmentation part 41.6830170 magnetization Broyden mixing: rms(total) = 0.12215E-01 rms(broyden)= 0.12202E-01 rms(prec ) = 0.13302E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3882 7.7719 5.8207 3.7108 3.7108 3.6270 2.7819 2.2685 2.2685 2.4412 1.0661 1.1561 1.1561 1.3075 1.3075 1.4162 1.2381 1.2381 0.4015 1.0692 1.0692 1.0514 1.0514 0.7627 0.7627 0.8458 0.8458 0.7621 0.7621 0.6944 0.6944 0.3022 0.3022 0.5927 0.5927 0.5324 0.5324 0.4798 0.4798 0.4804 0.4804 0.2239 0.2239 0.3996 0.3996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78042.58659566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73263350 PAW double counting = 82149.06333196 -81752.48074913 entropy T*S EENTRO = 0.01688268 eigenvalues EBANDS = -5197.23511712 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25275228 eV energy without entropy = -846.26963495 energy(sigma->0) = -846.25837984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 50) --------------------------------------- eigenvalue-minimisations : 3894 total energy-change (2. order) :-0.4429538E-03 (-0.6359691E-04) number of electron 560.0000353 magnetization augmentation part 41.6833174 magnetization Broyden mixing: rms(total) = 0.10349E-01 rms(broyden)= 0.10330E-01 rms(prec ) = 0.11094E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4041 7.7253 5.0580 4.2145 4.2145 3.4725 2.3823 2.3823 2.4283 1.1231 1.3261 1.3261 1.5784 1.3649 1.3649 1.3241 1.3241 0.4427 1.0361 1.0361 0.7862 0.7862 0.2932 0.2932 0.8265 0.8265 0.7685 0.7685 0.4363 0.4363 0.4933 0.4933 0.2139 0.2139 0.5850 0.5850 0.5230 0.5230 0.3398 0.4240 0.4240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78041.63323618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73003559 PAW double counting = 82154.89302905 -81758.31051736 entropy T*S EENTRO = 0.01462599 eigenvalues EBANDS = -5198.18399382 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25319523 eV energy without entropy = -846.26782122 energy(sigma->0) = -846.25807056 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 51) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.2440541E-03 (-0.4218708E-04) number of electron 560.0000353 magnetization augmentation part 41.6832496 magnetization Broyden mixing: rms(total) = 0.10003E-01 rms(broyden)= 0.99985E-02 rms(prec ) = 0.10784E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3863 7.7031 5.1245 4.2643 4.2643 3.4660 2.4857 2.4857 2.4165 1.0470 1.3485 1.3485 1.5469 1.4079 1.4079 0.4503 1.2684 1.2684 1.0548 1.0548 0.8582 0.8582 0.7798 0.7798 0.3121 0.3121 0.7544 0.7544 0.5226 0.5226 0.4062 0.4062 0.2223 0.2223 0.5860 0.5860 0.5332 0.5332 0.3422 0.3422 0.3951 0.3951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78041.11729487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73036923 PAW double counting = 82159.31549960 -81762.73347569 entropy T*S EENTRO = 0.01382757 eigenvalues EBANDS = -5198.69922662 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25343929 eV energy without entropy = -846.26726685 energy(sigma->0) = -846.25804848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 52) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.1018127E-03 (-0.8976348E-05) number of electron 560.0000353 magnetization augmentation part 41.6832068 magnetization Broyden mixing: rms(total) = 0.98079E-02 rms(broyden)= 0.98073E-02 rms(prec ) = 0.10606E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3732 7.6925 5.1703 4.2848 4.2848 3.4820 2.5934 2.5934 2.3938 0.9210 1.3710 1.3710 1.4140 1.4140 1.5232 0.5262 1.2501 1.2501 1.0880 1.0880 0.8898 0.8898 0.7509 0.7509 0.3322 0.3322 0.7634 0.7634 0.5828 0.5828 0.3192 0.3192 0.4334 0.4334 0.2349 0.2349 0.5787 0.5787 0.5358 0.5358 0.3106 0.4052 0.4052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78040.86777651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73065151 PAW double counting = 82159.96459191 -81763.38250225 entropy T*S EENTRO = 0.01354634 eigenvalues EBANDS = -5198.94891360 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25354110 eV energy without entropy = -846.26708744 energy(sigma->0) = -846.25805655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 53) --------------------------------------- eigenvalue-minimisations : 2508 total energy-change (2. order) :-0.1097609E-03 (-0.2132094E-05) number of electron 560.0000353 magnetization augmentation part 41.6831713 magnetization Broyden mixing: rms(total) = 0.97439E-02 rms(broyden)= 0.97435E-02 rms(prec ) = 0.10561E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4207 7.6630 5.6326 4.6568 4.6568 3.5295 2.8444 2.8444 2.4246 1.4571 1.4571 0.6566 0.6566 1.5508 1.5508 1.5390 1.2672 1.2672 0.8623 0.8623 1.0059 1.0059 0.9692 0.9692 0.3094 0.3094 0.3825 0.3825 0.7298 0.7298 0.2248 0.2248 0.4721 0.4721 0.7450 0.7450 0.5881 0.5881 0.5200 0.5200 0.6397 0.4541 0.3436 0.3795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78040.48134309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73085161 PAW double counting = 82160.06964650 -81763.48724281 entropy T*S EENTRO = 0.01320833 eigenvalues EBANDS = -5199.33563289 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25365086 eV energy without entropy = -846.26685919 energy(sigma->0) = -846.25805364 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 54) --------------------------------------- eigenvalue-minimisations : 4083 total energy-change (2. order) :-0.4423842E-03 (-0.2797269E-04) number of electron 560.0000353 magnetization augmentation part 41.6829392 magnetization Broyden mixing: rms(total) = 0.10470E-01 rms(broyden)= 0.10469E-01 rms(prec ) = 0.11503E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4305 7.6299 5.4733 4.9008 4.9008 3.5760 2.9255 2.9255 2.4613 0.8868 1.7677 1.7677 1.5285 1.5285 1.5588 0.4935 1.1758 1.1758 0.9880 0.9880 0.9666 0.9666 0.8897 0.8897 0.2986 0.2986 0.9524 0.3812 0.3812 0.7921 0.7894 0.7894 0.2484 0.2484 0.4737 0.4737 0.5109 0.5109 0.5709 0.5709 0.5701 0.5701 0.4114 0.3901 0.3460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78039.09028916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73148432 PAW double counting = 82161.89894183 -81765.31578933 entropy T*S EENTRO = 0.01232702 eigenvalues EBANDS = -5200.72762942 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25409324 eV energy without entropy = -846.26642027 energy(sigma->0) = -846.25820225 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 55) --------------------------------------- eigenvalue-minimisations : 3894 total energy-change (2. order) :-0.6466827E-03 (-0.6638712E-04) number of electron 560.0000353 magnetization augmentation part 41.6828730 magnetization Broyden mixing: rms(total) = 0.13451E-01 rms(broyden)= 0.13450E-01 rms(prec ) = 0.14950E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3194 6.6055 6.6055 3.3299 2.5363 2.5363 2.7347 2.0127 2.0127 2.1696 1.4806 1.4806 1.5332 1.5332 1.3689 1.0949 0.9546 0.9546 0.7974 0.7974 0.4841 0.4841 0.9320 0.0818 0.7635 0.7635 0.5238 0.5238 0.2880 0.2880 0.1435 0.6008 0.6008 0.5531 0.5531 0.5845 0.5845 0.4038 0.4038 0.2831 0.3955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78037.70654437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73096899 PAW double counting = 82164.39873894 -81767.81502493 entropy T*S EENTRO = 0.01188479 eigenvalues EBANDS = -5202.11162483 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25473993 eV energy without entropy = -846.26662471 energy(sigma->0) = -846.25870152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 56) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.5419565E-04 (-0.3736943E-04) number of electron 560.0000353 magnetization augmentation part 41.6829822 magnetization Broyden mixing: rms(total) = 0.14577E-01 rms(broyden)= 0.14577E-01 rms(prec ) = 0.16113E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2807 6.4544 6.4544 3.5059 2.3582 2.3582 2.7381 2.1131 1.7133 1.7133 1.6311 1.6311 1.5115 1.5115 1.3734 0.9265 0.9265 0.9877 0.9877 1.0908 0.0769 0.9300 0.4078 0.4078 0.6105 0.6105 0.7619 0.7619 0.6070 0.6070 0.5462 0.5462 0.5829 0.5829 0.3329 0.3329 0.1721 0.1721 0.3970 0.3970 0.3001 0.3802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78037.67941810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73061301 PAW double counting = 82163.65110703 -81767.06725839 entropy T*S EENTRO = 0.01188166 eigenvalues EBANDS = -5202.13858082 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25479412 eV energy without entropy = -846.26667578 energy(sigma->0) = -846.25875468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 57) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) :-0.1776669E-04 (-0.5455908E-06) number of electron 560.0000353 magnetization augmentation part 41.6829804 magnetization Broyden mixing: rms(total) = 0.14702E-01 rms(broyden)= 0.14702E-01 rms(prec ) = 0.16243E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2638 6.4688 6.4688 3.4897 2.3611 2.3611 2.7458 2.1954 1.5900 1.5900 1.7103 1.7103 1.4791 1.4791 0.9914 0.9914 1.3786 0.9869 0.9869 0.1386 1.0794 0.2999 0.2999 0.9571 0.6559 0.6559 0.7597 0.7597 0.1567 0.2960 0.2960 0.3685 0.3685 0.6126 0.6126 0.5459 0.5459 0.5853 0.5853 0.3915 0.3915 0.3668 0.3668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78037.65796261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73052405 PAW double counting = 82163.80601786 -81767.22216743 entropy T*S EENTRO = 0.01187615 eigenvalues EBANDS = -5202.15996139 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25481189 eV energy without entropy = -846.26668804 energy(sigma->0) = -846.25877060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 58) --------------------------------------- eigenvalue-minimisations : 1923 total energy-change (2. order) : 0.3278826E-04 (-0.1453106E-06) number of electron 560.0000353 magnetization augmentation part 41.6829871 magnetization Broyden mixing: rms(total) = 0.14498E-01 rms(broyden)= 0.14498E-01 rms(prec ) = 0.16029E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2733 4.7868 4.7868 3.6642 3.6642 3.5750 2.7824 2.2384 2.2384 2.0188 0.8983 1.3420 1.3420 1.5056 1.5056 1.4128 1.0703 1.0703 1.1009 1.1009 1.1114 1.0410 0.6816 0.6816 0.1099 0.1099 0.3855 0.3855 0.3032 0.3032 0.6362 0.6362 0.6871 0.6871 0.6409 0.6409 0.4757 0.4757 0.5328 0.5328 0.4010 0.4010 0.3283 0.4611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78037.68175172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73072325 PAW double counting = 82163.26625061 -81766.68233876 entropy T*S EENTRO = 0.01188612 eigenvalues EBANDS = -5202.13641009 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25477910 eV energy without entropy = -846.26666522 energy(sigma->0) = -846.25874114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 59) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.1208243E-03 (-0.7135910E-06) number of electron 560.0000353 magnetization augmentation part 41.6829286 magnetization Broyden mixing: rms(total) = 0.14869E-01 rms(broyden)= 0.14869E-01 rms(prec ) = 0.16447E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3084 5.9912 5.9912 4.0648 2.9113 2.9113 2.3058 2.3058 2.7791 1.8713 1.5038 1.5038 1.5236 1.5236 1.4212 1.4212 1.3728 1.3728 1.0186 1.0186 1.0611 0.4856 0.4856 0.0750 0.7423 0.7423 0.7480 0.3172 0.3172 0.1592 0.6269 0.6269 0.6634 0.6634 0.6005 0.6005 0.5088 0.5088 0.5637 0.2347 0.4453 0.4453 0.3716 0.3716 0.3928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78037.47301043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73128728 PAW double counting = 82162.83282787 -81766.24902484 entropy T*S EENTRO = 0.01184265 eigenvalues EBANDS = -5202.34568394 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25489993 eV energy without entropy = -846.26674257 energy(sigma->0) = -846.25884747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 60) --------------------------------------- eigenvalue-minimisations : 2130 total energy-change (2. order) :-0.3230715E-04 (-0.7721676E-06) number of electron 560.0000353 magnetization augmentation part 41.6828812 magnetization Broyden mixing: rms(total) = 0.15029E-01 rms(broyden)= 0.15029E-01 rms(prec ) = 0.16637E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2302 5.5241 5.5241 3.2140 3.2140 2.6222 2.6222 1.8506 1.8506 2.0236 1.5151 1.5151 1.2627 1.2627 1.2209 1.0392 1.0392 1.0870 0.5484 0.5484 0.9769 0.7833 0.7833 0.0806 0.0806 0.6466 0.6466 0.5259 0.5259 0.0885 0.3750 0.3750 0.1380 0.4077 0.4077 0.2962 0.5369 0.5369 0.5009 0.5009 0.5111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78037.40893589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73148923 PAW double counting = 82162.38869836 -81765.80486341 entropy T*S EENTRO = 0.01183217 eigenvalues EBANDS = -5202.41001419 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25493223 eV energy without entropy = -846.26676440 energy(sigma->0) = -846.25887629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 61) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.4434588E-03 (-0.8927939E-05) number of electron 560.0000353 magnetization augmentation part 41.6827434 magnetization Broyden mixing: rms(total) = 0.16515E-01 rms(broyden)= 0.16514E-01 rms(prec ) = 0.18356E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2017 5.3910 5.3910 3.2380 3.2380 2.6351 2.6351 1.8380 1.8380 2.0105 1.5014 1.5014 1.3236 1.3236 1.4149 0.9840 0.9840 0.5250 0.5250 1.0070 0.9362 0.0536 0.7955 0.7955 0.6123 0.6123 0.0082 0.3307 0.3307 0.5630 0.5630 0.6079 0.6079 0.3976 0.3976 0.1105 0.1458 0.2352 0.3075 0.5813 0.5141 0.4592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78036.64129315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73155190 PAW double counting = 82163.93739464 -81767.35321983 entropy T*S EENTRO = 0.01173229 eigenvalues EBANDS = -5203.17840303 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25537569 eV energy without entropy = -846.26710798 energy(sigma->0) = -846.25928645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 62) --------------------------------------- eigenvalue-minimisations : 2580 total energy-change (2. order) : 0.1168179E-03 (-0.2851741E-05) number of electron 560.0000353 magnetization augmentation part 41.6827658 magnetization Broyden mixing: rms(total) = 0.16419E-01 rms(broyden)= 0.16419E-01 rms(prec ) = 0.18236E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2027 6.0524 6.0524 2.8450 2.8450 2.5834 2.5834 2.0137 2.0137 1.9730 1.3688 1.3688 1.4448 1.1661 1.1661 0.3314 0.7930 0.7930 0.8698 0.8698 0.9745 0.9745 0.8827 0.8827 0.6344 0.6344 0.2199 0.2199 0.0198 0.0976 0.3328 0.3328 0.6770 0.6770 0.1621 0.5348 0.5348 0.4154 0.4154 0.2985 0.4907 0.4907 0.4790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78036.81317682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73223460 PAW double counting = 82163.32870922 -81766.74455909 entropy T*S EENTRO = 0.01175210 eigenvalues EBANDS = -5203.00708037 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25525887 eV energy without entropy = -846.26701097 energy(sigma->0) = -846.25917624 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 63) --------------------------------------- eigenvalue-minimisations : 2526 total energy-change (2. order) : 0.1905210E-03 (-0.2525762E-05) number of electron 560.0000353 magnetization augmentation part 41.6827682 magnetization Broyden mixing: rms(total) = 0.15536E-01 rms(broyden)= 0.15536E-01 rms(prec ) = 0.17260E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1862 5.5892 5.5892 2.7906 2.7906 2.8152 2.1985 2.1985 2.5055 1.9687 1.3829 1.3829 1.2019 1.2019 1.2309 1.2309 1.2894 0.8428 0.8428 0.2246 1.0348 0.1385 0.1385 0.8116 0.8116 0.8429 0.8429 0.5873 0.5873 0.0698 0.2742 0.2742 0.1371 0.4172 0.4172 0.4549 0.4549 0.5685 0.5685 0.2952 0.6533 0.4315 0.4315 0.4880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78037.08829387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73285501 PAW double counting = 82162.50515517 -81765.92133900 entropy T*S EENTRO = 0.01179089 eigenvalues EBANDS = -5202.73209805 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25506835 eV energy without entropy = -846.26685924 energy(sigma->0) = -846.25899865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 64) --------------------------------------- eigenvalue-minimisations : 3363 total energy-change (2. order) : 0.2216830E-03 (-0.8369427E-05) number of electron 560.0000353 magnetization augmentation part 41.6825982 magnetization Broyden mixing: rms(total) = 0.14109E-01 rms(broyden)= 0.14109E-01 rms(prec ) = 0.15695E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2165 6.5077 6.5077 2.9945 2.5989 2.5989 1.8565 1.8565 2.4663 1.9655 1.5070 1.5070 1.3686 1.3686 1.3229 1.2310 1.2310 0.2675 0.9364 0.9364 0.3542 0.3542 1.0353 0.8348 0.8348 0.8289 0.8289 0.0063 0.5539 0.5539 0.1229 0.1229 0.3918 0.3918 0.5975 0.5975 0.5280 0.5280 0.6206 0.4029 0.4029 0.3037 0.4052 0.4052 0.4895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78037.43142906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73371207 PAW double counting = 82161.12421434 -81764.54066024 entropy T*S EENTRO = 0.01185250 eigenvalues EBANDS = -5202.38939779 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25484667 eV energy without entropy = -846.26669917 energy(sigma->0) = -846.25879750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 65) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.2630615E-03 (-0.1141435E-04) number of electron 560.0000353 magnetization augmentation part 41.6824496 magnetization Broyden mixing: rms(total) = 0.12484E-01 rms(broyden)= 0.12484E-01 rms(prec ) = 0.13904E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1523 7.5890 2.2903 2.2903 2.7128 2.2164 2.2164 1.8456 1.8456 2.0030 1.9215 1.9215 1.4766 1.4766 1.1750 1.1750 1.1503 0.2058 0.7705 0.7705 0.4462 0.4462 0.5151 0.5151 0.7158 0.7158 0.0253 0.1600 0.1600 0.5325 0.5325 0.1724 0.3852 0.3852 0.5209 0.5209 0.5956 0.4769 0.4769 0.4202 0.3213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78037.89282878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73515466 PAW double counting = 82159.47786197 -81762.89470035 entropy T*S EENTRO = 0.01196175 eigenvalues EBANDS = -5201.92889435 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25458361 eV energy without entropy = -846.26654536 energy(sigma->0) = -846.25857086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 66) --------------------------------------- eigenvalue-minimisations : 2967 total energy-change (2. order) : 0.8031342E-04 (-0.5290367E-05) number of electron 560.0000353 magnetization augmentation part 41.6825215 magnetization Broyden mixing: rms(total) = 0.11867E-01 rms(broyden)= 0.11867E-01 rms(prec ) = 0.13257E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1435 8.4729 2.2362 2.2362 2.6360 1.9157 1.9157 2.1530 2.1530 1.9974 1.8974 1.8974 1.4447 1.4447 1.1891 1.1891 1.1072 0.4794 0.4794 0.7726 0.7726 0.5312 0.5312 0.0963 0.0963 0.7345 0.7345 0.0449 0.5311 0.5311 0.2007 0.2007 0.1737 0.3790 0.3790 0.5182 0.5182 0.5874 0.4733 0.4733 0.4483 0.3135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78038.04784521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73483833 PAW double counting = 82160.77320042 -81764.19065372 entropy T*S EENTRO = 0.01200092 eigenvalues EBANDS = -5201.77290553 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25450329 eV energy without entropy = -846.26650421 energy(sigma->0) = -846.25850360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 67) --------------------------------------- eigenvalue-minimisations : 2076 total energy-change (2. order) : 0.5243005E-04 (-0.8869408E-06) number of electron 560.0000353 magnetization augmentation part 41.6824985 magnetization Broyden mixing: rms(total) = 0.11527E-01 rms(broyden)= 0.11527E-01 rms(prec ) = 0.12889E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1555 9.3517 2.3365 2.3365 2.7223 1.9746 1.9746 2.1478 2.1478 2.0131 1.9101 1.9101 1.4445 1.4445 1.0916 1.0916 1.0479 0.2293 0.5830 0.5830 0.4386 0.4386 0.7911 0.7911 0.0137 0.6917 0.6917 0.1232 0.1232 0.3417 0.3417 0.5107 0.5107 0.1732 0.5560 0.5560 0.3842 0.3842 0.5954 0.4818 0.4818 0.4481 0.3216 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78038.15419038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73513274 PAW double counting = 82160.38231342 -81763.79989442 entropy T*S EENTRO = 0.01203280 eigenvalues EBANDS = -5201.66670651 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25445086 eV energy without entropy = -846.26648366 energy(sigma->0) = -846.25846180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 68) --------------------------------------- eigenvalue-minimisations : 1887 total energy-change (2. order) : 0.1414731E-04 (-0.6603758E-06) number of electron 560.0000353 magnetization augmentation part 41.6824760 magnetization Broyden mixing: rms(total) = 0.11385E-01 rms(broyden)= 0.11385E-01 rms(prec ) = 0.12734E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1482 9.9811 2.2838 2.2838 2.7228 1.9112 1.9112 2.0349 2.0349 1.9828 1.8562 1.8562 1.3952 1.3952 1.1031 1.1031 0.8905 0.8905 0.3685 1.0474 0.7262 0.7262 0.7141 0.7141 0.4746 0.4746 0.2565 0.2565 0.0084 0.1172 0.1172 0.5524 0.5524 0.4494 0.4494 0.5993 0.4514 0.4514 0.2517 0.2517 0.4728 0.4728 0.4579 0.3199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78038.18428202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73518387 PAW double counting = 82160.34867042 -81763.76630204 entropy T*S EENTRO = 0.01204201 eigenvalues EBANDS = -5201.63661045 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25443672 eV energy without entropy = -846.26647873 energy(sigma->0) = -846.25845072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 69) --------------------------------------- eigenvalue-minimisations : 1950 total energy-change (2. order) : 0.3617847E-04 (-0.1579107E-06) number of electron 560.0000353 magnetization augmentation part 41.6824839 magnetization Broyden mixing: rms(total) = 0.11242E-01 rms(broyden)= 0.11242E-01 rms(prec ) = 0.12571E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1734 9.6648 2.6383 2.6383 2.7177 2.1966 2.1966 1.8820 1.8820 2.0877 2.0108 1.2868 1.2868 1.5929 1.5929 1.2052 1.2052 1.0837 1.0837 0.1994 0.8115 0.8115 0.3000 0.3000 0.5808 0.5808 0.6134 0.6134 0.6935 0.5409 0.5409 0.3540 0.3540 0.0578 0.1338 0.1338 0.5613 0.5613 0.4525 0.4525 0.2280 0.3603 0.3603 0.3463 0.4376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78038.26385365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73518115 PAW double counting = 82160.29975617 -81763.71739524 entropy T*S EENTRO = 0.01206650 eigenvalues EBANDS = -5201.55701698 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25440054 eV energy without entropy = -846.26646704 energy(sigma->0) = -846.25842271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 70) --------------------------------------- eigenvalue-minimisations : 2355 total energy-change (2. order) : 0.1334886E-03 (-0.2247442E-05) number of electron 560.0000353 magnetization augmentation part 41.6825189 magnetization Broyden mixing: rms(total) = 0.10615E-01 rms(broyden)= 0.10615E-01 rms(prec ) = 0.11871E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1252 8.2385 2.1706 2.1706 2.3472 2.3472 2.1685 2.1685 1.3868 1.3868 1.6774 1.6774 1.2898 1.2898 0.9750 0.9750 1.1170 1.1170 1.1991 1.1991 0.2026 0.7211 0.7211 0.5528 0.5528 0.0353 0.1517 0.1517 0.3497 0.3497 0.4835 0.4835 0.2839 0.2839 0.1493 0.5329 0.5329 0.4923 0.3715 0.3715 0.3335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78038.57981238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73509474 PAW double counting = 82161.52753831 -81764.94533124 entropy T*S EENTRO = 0.01216942 eigenvalues EBANDS = -5201.24078740 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25426705 eV energy without entropy = -846.26643647 energy(sigma->0) = -846.25832352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 71) --------------------------------------- eigenvalue-minimisations : 3822 total energy-change (2. order) : 0.3525510E-03 (-0.2114734E-04) number of electron 560.0000353 magnetization augmentation part 41.6824694 magnetization Broyden mixing: rms(total) = 0.89261E-02 rms(broyden)= 0.89255E-02 rms(prec ) = 0.99619E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1632 10.4253 2.2936 2.2936 2.1637 2.1637 1.8971 1.8971 2.0684 1.3765 1.3765 1.6845 1.4696 1.4696 0.9210 0.9210 1.1948 1.1948 1.0285 1.0285 0.1265 0.1265 0.5944 0.5944 0.7257 0.7257 0.0439 0.1926 0.1926 0.1733 0.2994 0.2994 0.5081 0.5081 0.6279 0.4765 0.4765 0.4076 0.4076 0.5147 0.3671 0.4361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78039.48119525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73681535 PAW double counting = 82160.46847585 -81763.88709316 entropy T*S EENTRO = 0.01260939 eigenvalues EBANDS = -5200.34038817 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25391450 eV energy without entropy = -846.26652389 energy(sigma->0) = -846.25811763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 72) --------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) :-0.1600217E-03 (-0.6837403E-05) number of electron 560.0000353 magnetization augmentation part 41.6824050 magnetization Broyden mixing: rms(total) = 0.91177E-02 rms(broyden)= 0.91177E-02 rms(prec ) = 0.10218E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1658 10.4384 2.5978 1.7997 1.7997 1.9475 1.9475 2.1730 2.0250 2.0250 1.6900 1.6900 1.2450 1.2450 1.5917 1.3608 1.3608 1.0256 1.0256 1.0158 0.6929 0.6929 0.0954 0.6642 0.6642 0.0220 0.0220 0.4627 0.4627 0.5008 0.5008 0.0962 0.3361 0.3361 0.1706 0.1706 0.6143 0.3612 0.3612 0.5383 0.3047 0.4448 0.4448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78039.05517655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73576689 PAW double counting = 82161.43903665 -81764.85713476 entropy T*S EENTRO = 0.01237248 eigenvalues EBANDS = -5200.76580072 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25407452 eV energy without entropy = -846.26644700 energy(sigma->0) = -846.25819868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 73) --------------------------------------- eigenvalue-minimisations : 2283 total energy-change (2. order) :-0.2549030E-05 (-0.1303483E-05) number of electron 560.0000353 magnetization augmentation part 41.6824050 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.51969050 -Hartree energ DENC = -78039.05629415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73570150 PAW double counting = 82161.57689842 -81764.99495919 entropy T*S EENTRO = 0.01237261 eigenvalues EBANDS = -5200.76465776 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25407707 eV energy without entropy = -846.26644968 energy(sigma->0) = -846.25820127 -------------------------------------------------------------------------------------------------------- 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 -90.1732 2 -90.2258 3 -90.0107 4 -89.9988 5 -89.9200 6 -90.2080 7 -90.2075 8 -90.0732 9 -90.1744 10 -89.8231 11 -89.9779 12 -90.2430 13 -90.1977 14 -90.0094 15 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-.237E-02 0.342E-02 0.146E-01 0.272E+02 -.384E+01 -.197E+03 -.315E+02 0.135E+01 0.204E+03 0.418E+01 0.256E+01 -.648E+01 -.383E-02 -.116E-02 0.134E-01 -.830E+02 -.460E+02 -.153E+03 0.901E+02 0.508E+02 0.154E+03 -.690E+01 -.472E+01 -.619E+00 -.485E-01 -.327E-01 0.717E-03 -.746E+01 -.132E+02 -.195E+03 0.100E+02 0.128E+02 0.203E+03 -.228E+01 0.107E+00 -.793E+01 0.110E-01 -.937E-02 -.215E-01 0.494E+02 -.689E+02 -.203E+03 -.522E+02 0.731E+02 0.210E+03 0.245E+01 -.399E+01 -.734E+01 0.105E-01 -.766E-02 0.178E-01 ----------------------------------------------------------------------------------------------- -.949E+02 -.801E+02 0.473E+02 0.101E-11 0.568E-13 -.165E-11 0.948E+02 0.801E+02 -.485E+02 0.158E+00 -.320E-01 0.128E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.20464 1.27146 9.04671 -0.003446 0.092855 0.189726 3.59852 1.21201 7.19910 -0.070064 -0.055943 0.041192 2.96503 0.87077 14.27405 -0.053161 0.065740 0.041440 0.93550 3.87752 3.50982 -0.002213 -0.037248 0.075405 0.86725 3.72603 10.84013 0.138057 0.451629 -0.205055 3.38170 3.61775 5.35951 -0.004907 0.015636 0.020467 3.34512 3.41072 12.59530 -0.168989 0.066287 0.037063 1.21249 6.15458 8.95201 -0.096445 -0.195274 0.305826 3.65594 6.08705 7.18763 -0.020124 0.008090 0.147163 3.11846 5.81654 14.43327 -0.085371 0.051294 -0.488829 1.06302 8.73520 3.43736 0.002408 -0.000901 0.070126 0.81718 8.54004 10.86348 0.274327 -0.148221 0.024343 3.46113 8.49872 5.35635 -0.012733 -0.035683 0.019921 3.32999 8.19809 12.62264 -0.027957 -0.258184 0.191781 6.04509 1.69179 9.06343 0.027757 -0.036896 -0.103374 8.42924 0.96791 7.22369 0.071747 -0.021691 0.005370 7.90876 1.19228 14.45785 0.015097 0.073170 -0.036707 5.77098 3.59982 3.48316 0.047743 -0.013120 0.097223 5.80366 4.14238 10.80307 -0.203440 0.819646 -0.100422 8.20936 3.39079 5.37960 0.029578 0.032855 0.021005 8.12968 3.44453 12.56135 -0.129603 0.000046 0.029290 6.11699 6.61877 9.02632 -0.064458 -0.060702 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-0.306645 3.63628 6.43923 16.63656 -0.273087 0.252846 0.459412 ----------------------------------------------------------------------------------- total drift: 0.015464 0.004145 0.069311 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.2540770695 eV energy without entropy= -846.2664496837 energy(sigma->0) = -846.25820127 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.629 0.980 0.498 2.108 4 0.627 0.983 0.503 2.113 5 0.622 0.991 0.525 2.138 6 0.619 0.975 0.509 2.103 7 0.604 0.920 0.466 1.991 8 0.620 0.983 0.518 2.121 9 0.619 0.979 0.513 2.111 10 0.627 0.978 0.494 2.100 11 0.627 0.983 0.505 2.115 12 0.620 0.983 0.517 2.120 13 0.619 0.975 0.508 2.102 14 0.627 1.000 0.529 2.155 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.943 0.467 2.029 18 0.629 0.982 0.501 2.112 19 0.623 0.987 0.519 2.129 20 0.617 0.981 0.519 2.118 21 0.637 1.035 0.561 2.234 22 0.619 0.989 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.943 0.468 2.030 25 0.629 0.983 0.500 2.112 26 0.615 0.965 0.501 2.081 27 0.617 0.981 0.518 2.116 28 0.598 0.885 0.426 1.909 29 0.622 0.951 0.469 2.042 30 0.622 0.967 0.491 2.080 31 0.603 0.902 0.439 1.944 32 1.238 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.227 35 1.236 2.980 0.006 4.222 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.233 2.996 0.005 4.233 39 1.237 2.992 0.006 4.235 40 1.235 2.990 0.006 4.230 41 1.235 2.976 0.005 4.215 42 1.234 2.991 0.005 4.230 43 1.236 3.002 0.006 4.244 44 1.235 2.991 0.006 4.232 45 1.238 2.969 0.010 4.217 46 1.230 3.005 0.005 4.240 47 1.236 2.959 0.006 4.201 48 1.239 2.972 0.009 4.220 49 1.232 3.001 0.005 4.238 50 1.235 2.988 0.006 4.228 51 1.238 2.986 0.006 4.230 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.989 0.007 4.237 56 1.235 2.991 0.006 4.231 57 1.232 3.007 0.005 4.244 58 1.234 2.992 0.005 4.231 59 1.233 2.996 0.005 4.234 60 1.236 2.989 0.006 4.230 61 1.233 3.001 0.005 4.239 62 1.241 2.949 0.006 4.195 63 1.239 2.971 0.009 4.220 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.236 66 1.243 2.989 0.007 4.238 67 1.238 2.973 0.010 4.221 68 1.236 2.989 0.006 4.231 69 1.233 3.001 0.005 4.239 70 1.242 2.998 0.007 4.247 71 1.230 3.005 0.005 4.240 72 1.233 3.024 0.006 4.262 73 1.232 2.996 0.005 4.233 74 1.237 2.997 0.006 4.241 75 1.232 3.004 0.005 4.241 76 1.241 2.947 0.006 4.194 77 1.231 3.005 0.005 4.241 78 1.242 2.976 0.007 4.225 79 1.239 2.973 0.009 4.221 80 1.234 3.001 0.006 4.240 81 1.235 2.994 0.006 4.235 82 1.228 2.962 0.004 4.194 83 1.238 2.972 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.944 0.005 4.183 87 1.229 3.009 0.004 4.242 88 1.238 2.957 0.006 4.200 89 1.233 2.995 0.005 4.232 90 1.229 2.979 0.004 4.212 91 1.231 3.007 0.005 4.244 92 1.240 2.975 0.006 4.221 93 1.231 3.007 0.005 4.242 94 1.237 2.996 0.009 4.243 95 1.227 2.998 0.004 4.229 96 1.244 2.984 0.010 4.238 97 1.244 2.961 0.011 4.215 98 1.245 2.957 0.011 4.213 99 1.245 2.957 0.010 4.213 100 1.243 2.950 0.010 4.204 101 1.244 2.943 0.010 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 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 0.147 0.006 0.000 0.153 112 0.154 0.006 0.000 0.160 113 0.147 0.006 0.000 0.153 114 0.150 0.006 0.000 0.156 115 0.155 0.006 0.000 0.161 116 0.154 0.006 0.000 0.160 117 0.151 0.006 0.000 0.158 -------------------------------------------------- tot 108.10 239.22 16.05 363.36 total amount of memory used by VASP MPI-rank0 426139. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12073. 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): 1201.932 User time (sec): 881.494 System time (sec): 320.439 Elapsed time (sec): 1203.786 Maximum memory used (kb): 967836. Average memory used (kb): N/A Minor page faults: 443704 Major page faults: 0 Voluntary context switches: 48168