vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.01 09:41:02 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.124 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.369 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.304 0.090 0.610- 55 1.62 45 1.63 78 1.64 35 1.64 4 0.096 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.089 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.347 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.342 0.350 0.537- 39 1.63 43 1.64 35 1.66 41 1.67 8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.375 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.318 0.596 0.615- 39 1.61 99 1.63 51 1.63 94 1.63 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 88 1.63 59 1.63 13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.341 0.841 0.539- 51 1.61 57 1.61 55 1.63 59 1.63 15 0.620 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.865 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.811 0.123 0.617- 66 1.64 47 1.65 76 1.65 86 1.66 18 0.592 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.596 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.834 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64 22 0.628 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.871 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.811 0.657 0.653- 92 1.64 97 1.65 82 1.67 62 1.69 25 0.600 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.586 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.67 27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.836 0.855 0.545- 90 1.64 82 1.66 88 1.69 86 1.72 29 0.963 0.388 0.651- 98 1.62 70 1.63 62 1.66 47 1.67 30 0.540 0.225 0.652- 95 1.62 78 1.63 96 1.66 76 1.69 31 0.593 0.506 0.719- 95 1.65 92 1.66 101 1.67 100 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 1.66 36 0.150 0.271 0.108- 103 0.97 4 1.67 37 0.152 0.279 0.415- 1 1.62 5 1.62 38 0.414 0.492 0.268- 9 1.62 6 1.63 39 0.355 0.441 0.595- 10 1.61 7 1.63 40 0.461 0.311 0.184- 6 1.63 18 1.63 41 0.444 0.377 0.481- 19 1.62 7 1.67 42 0.218 0.438 0.195- 6 1.63 4 1.63 43 0.194 0.407 0.514- 5 1.60 7 1.64 44 0.263 0.073 0.356- 1 1.63 2 1.63 45 0.151 0.073 0.637- 111 0.97 3 1.63 46 0.009 0.147 0.336- 16 1.62 1 1.62 47 0.896 0.231 0.658- 17 1.65 29 1.67 48 0.046 0.523 0.110- 104 1.00 4 1.61 49 0.066 0.530 0.431- 5 1.63 8 1.63 50 0.304 0.745 0.268- 9 1.63 13 1.63 51 0.376 0.689 0.562- 14 1.61 10 1.63 52 0.161 0.765 0.107- 105 0.97 11 1.67 53 0.140 0.781 0.412- 12 1.62 8 1.62 54 0.417 0.995 0.268- 2 1.63 13 1.63 55 0.374 0.945 0.592- 3 1.62 14 1.63 56 0.472 0.812 0.186- 13 1.63 25 1.63 57 0.435 0.873 0.484- 14 1.61 26 1.62 58 0.229 0.937 0.192- 13 1.62 11 1.63 59 0.183 0.865 0.520- 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 0.921 0.539 0.679- 29 1.66 24 1.69 63 0.553 0.990 0.105- 106 1.00 25 1.61 64 0.571 0.083 0.442- 26 1.62 15 1.63 65 0.813 0.197 0.257- 16 1.62 20 1.62 66 0.782 0.201 0.556- 21 1.64 17 1.64 67 0.646 0.239 0.108- 107 0.97 18 1.67 68 0.654 0.327 0.410- 15 1.63 19 1.63 69 0.875 0.447 0.284- 23 1.62 20 1.62 70 0.918 0.429 0.586- 21 1.61 29 1.63 71 0.971 0.332 0.186- 20 1.62 4 1.62 72 0.942 0.329 0.487- 21 1.58 5 1.63 73 0.712 0.408 0.195- 20 1.62 18 1.63 74 0.702 0.437 0.515- 21 1.60 19 1.63 75 0.754 0.100 0.360- 15 1.62 16 1.62 76 0.666 0.107 0.653- 17 1.65 30 1.69 77 0.504 0.188 0.338- 15 1.62 2 1.62 78 0.393 0.150 0.663- 30 1.63 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 0.826 0.718 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 0.883 0.979 0.594- 17 1.66 28 1.72 87 0.981 0.837 0.183- 27 1.62 11 1.62 88 0.932 0.831 0.486- 12 1.63 28 1.69 89 0.722 0.912 0.192- 27 1.62 25 1.63 90 0.689 0.907 0.519- 28 1.64 26 1.67 91 0.772 0.624 0.360- 22 1.61 23 1.62 92 0.661 0.586 0.664- 24 1.64 31 1.66 93 0.516 0.684 0.334- 22 1.62 9 1.62 94 0.405 0.611 0.674- 117 0.96 10 1.63 95 0.547 0.352 0.697- 30 1.62 31 1.65 96 0.541 0.276 0.585- 110 0.99 30 1.66 97 0.832 0.782 0.700- 112 0.98 24 1.65 98 0.120 0.367 0.673- 113 0.98 29 1.62 99 0.162 0.649 0.625- 114 0.98 10 1.63 100 0.718 0.465 0.766- 115 0.97 31 1.70 101 0.489 0.587 0.765- 116 0.96 31 1.67 102 0.099 0.114 0.108- 32 1.00 103 0.195 0.300 0.073- 36 0.97 104 0.091 0.615 0.110- 48 1.00 105 0.206 0.791 0.071- 52 0.97 106 0.588 0.086 0.108- 63 1.00 107 0.685 0.266 0.072- 67 0.97 108 0.588 0.586 0.109- 79 1.00 109 0.690 0.764 0.071- 83 0.97 110 0.613 0.229 0.562- 96 0.99 111 0.082 0.016 0.619- 45 0.97 112 0.769 0.859 0.695- 97 0.98 113 0.147 0.270 0.674- 98 0.98 114 0.111 0.616 0.659- 99 0.98 115 0.796 0.527 0.767- 100 0.97 116 0.524 0.586 0.803- 101 0.96 117 0.374 0.656 0.708- 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 0.303602160 0.089626720 0.609620690 0.096004230 0.397925680 0.149815050 0.089000070 0.382379780 0.462705950 0.347043490 0.371267680 0.228768240 0.342409520 0.350302510 0.537274860 0.124430330 0.631606670 0.382112690 0.375187010 0.624676660 0.306800810 0.318411900 0.595500950 0.614605830 0.109090890 0.896440360 0.146722060 0.083862180 0.876411890 0.463702690 0.355194920 0.872171410 0.228633580 0.341264020 0.841253560 0.539011850 0.620370310 0.173617620 0.386868490 0.865041150 0.099330540 0.308339930 0.811326230 0.123414420 0.617278480 0.592240810 0.369427990 0.148677110 0.595593870 0.425107410 0.461124310 0.842476520 0.347975970 0.229625940 0.833732580 0.353602060 0.536171760 0.627749010 0.679243450 0.385284490 0.871438600 0.605047320 0.305213990 0.811287170 0.657277530 0.653204150 0.599547400 0.869953600 0.147739500 0.585614060 0.925299620 0.463364780 0.852574110 0.850727590 0.226574330 0.836173720 0.855419300 0.545268790 0.963441360 0.387538160 0.650824670 0.540013240 0.225202970 0.652232880 0.592510420 0.505602490 0.719103540 0.067046850 0.017639020 0.103492190 0.076961420 0.031157740 0.438628490 0.296933040 0.243178980 0.268554530 0.303596960 0.189278020 0.553055280 0.149876740 0.271098260 0.107741380 0.151646480 0.278991870 0.415129530 0.413633060 0.491998390 0.268031950 0.355273290 0.441192350 0.595299030 0.460644810 0.311345100 0.184231860 0.443904030 0.377355710 0.480801150 0.218178070 0.437929030 0.194546860 0.194102490 0.407135790 0.514028960 0.262802610 0.072679470 0.356440280 0.151376390 0.072778260 0.637172230 0.009476160 0.147120430 0.336272340 0.896169450 0.231391910 0.658344710 0.046251230 0.522757600 0.109855400 0.066362640 0.529513550 0.431412990 0.303785920 0.744578170 0.268378070 0.375833370 0.689404120 0.562132220 0.161264910 0.765039570 0.106799920 0.139507900 0.780711860 0.412271060 0.417217450 0.994669700 0.268445630 0.373823100 0.945065810 0.591598430 0.472062530 0.811824980 0.185739460 0.435303740 0.872663410 0.483783860 0.228983730 0.937404740 0.192317520 0.182765690 0.865364560 0.519795770 0.272546440 0.579792210 0.358567760 0.024192790 0.644730000 0.327131680 0.921282640 0.538588030 0.678707110 0.553436000 0.990237700 0.104660880 0.571013320 0.082684920 0.441647420 0.812901370 0.197340870 0.256636420 0.782093060 0.200703700 0.556206400 0.645962970 0.239250630 0.108424000 0.654280170 0.327117700 0.410358680 0.874548190 0.447314850 0.283705700 0.918162730 0.429336190 0.585979340 0.970587300 0.331748480 0.186042480 0.941926720 0.328921910 0.487272850 0.711736260 0.407738150 0.194696580 0.701842160 0.437006200 0.514567430 0.754273190 0.099930330 0.359976310 0.666336300 0.107117610 0.652948890 0.503729170 0.188385610 0.338070050 0.393265040 0.149648740 0.663192230 0.549668410 0.491430750 0.105868170 0.583337230 0.581455360 0.438217320 0.821626080 0.698119510 0.251577470 0.826226430 0.717746670 0.586637830 0.650078860 0.738298310 0.107660150 0.643911890 0.833153290 0.411079860 0.885036570 0.947042590 0.281722130 0.882543180 0.978835710 0.594356670 0.980575050 0.837050610 0.183015100 0.932122710 0.831030040 0.486156630 0.722243160 0.911967440 0.191782260 0.689141070 0.907350330 0.519452940 0.771688900 0.624455430 0.359925960 0.661484570 0.585979710 0.663799630 0.515654500 0.683876040 0.334365410 0.405196360 0.610600670 0.673936710 0.547077930 0.351585930 0.696994080 0.541422840 0.275759600 0.584523110 0.832209490 0.782406460 0.699890550 0.120157520 0.366911170 0.672726110 0.162111910 0.648563520 0.625303400 0.717990460 0.464641790 0.766272710 0.489409720 0.587280680 0.764938830 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 0.612793150 0.228923720 0.561933460 0.081699360 0.016079800 0.618868030 0.768799500 0.859218410 0.695415350 0.147357530 0.270060490 0.673915430 0.111410300 0.615659970 0.658527690 0.795791810 0.527333170 0.767468130 0.523708030 0.585749370 0.803383240 0.374200560 0.655802380 0.708180350 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 0.30360216 0.08962672 0.60962069 0.09600423 0.39792568 0.14981505 0.08900007 0.38237978 0.46270595 0.34704349 0.37126768 0.22876824 0.34240952 0.35030251 0.53727486 0.12443033 0.63160667 0.38211269 0.37518701 0.62467666 0.30680081 0.31841190 0.59550095 0.61460583 0.10909089 0.89644036 0.14672206 0.08386218 0.87641189 0.46370269 0.35519492 0.87217141 0.22863358 0.34126402 0.84125356 0.53901185 0.62037031 0.17361762 0.38686849 0.86504115 0.09933054 0.30833993 0.81132623 0.12341442 0.61727848 0.59224081 0.36942799 0.14867711 0.59559387 0.42510741 0.46112431 0.84247652 0.34797597 0.22962594 0.83373258 0.35360206 0.53617176 0.62774901 0.67924345 0.38528449 0.87143860 0.60504732 0.30521399 0.81128717 0.65727753 0.65320415 0.59954740 0.86995360 0.14773950 0.58561406 0.92529962 0.46336478 0.85257411 0.85072759 0.22657433 0.83617372 0.85541930 0.54526879 0.96344136 0.38753816 0.65082467 0.54001324 0.22520297 0.65223288 0.59251042 0.50560249 0.71910354 0.06704685 0.01763902 0.10349219 0.07696142 0.03115774 0.43862849 0.29693304 0.24317898 0.26855453 0.30359696 0.18927802 0.55305528 0.14987674 0.27109826 0.10774138 0.15164648 0.27899187 0.41512953 0.41363306 0.49199839 0.26803195 0.35527329 0.44119235 0.59529903 0.46064481 0.31134510 0.18423186 0.44390403 0.37735571 0.48080115 0.21817807 0.43792903 0.19454686 0.19410249 0.40713579 0.51402896 0.26280261 0.07267947 0.35644028 0.15137639 0.07277826 0.63717223 0.00947616 0.14712043 0.33627234 0.89616945 0.23139191 0.65834471 0.04625123 0.52275760 0.10985540 0.06636264 0.52951355 0.43141299 0.30378592 0.74457817 0.26837807 0.37583337 0.68940412 0.56213222 0.16126491 0.76503957 0.10679992 0.13950790 0.78071186 0.41227106 0.41721745 0.99466970 0.26844563 0.37382310 0.94506581 0.59159843 0.47206253 0.81182498 0.18573946 0.43530374 0.87266341 0.48378386 0.22898373 0.93740474 0.19231752 0.18276569 0.86536456 0.51979577 0.27254644 0.57979221 0.35856776 0.02419279 0.64473000 0.32713168 0.92128264 0.53858803 0.67870711 0.55343600 0.99023770 0.10466088 0.57101332 0.08268492 0.44164742 0.81290137 0.19734087 0.25663642 0.78209306 0.20070370 0.55620640 0.64596297 0.23925063 0.10842400 0.65428017 0.32711770 0.41035868 0.87454819 0.44731485 0.28370570 0.91816273 0.42933619 0.58597934 0.97058730 0.33174848 0.18604248 0.94192672 0.32892191 0.48727285 0.71173626 0.40773815 0.19469658 0.70184216 0.43700620 0.51456743 0.75427319 0.09993033 0.35997631 0.66633630 0.10711761 0.65294889 0.50372917 0.18838561 0.33807005 0.39326504 0.14964874 0.66319223 0.54966841 0.49143075 0.10586817 0.58333723 0.58145536 0.43821732 0.82162608 0.69811951 0.25157747 0.82622643 0.71774667 0.58663783 0.65007886 0.73829831 0.10766015 0.64391189 0.83315329 0.41107986 0.88503657 0.94704259 0.28172213 0.88254318 0.97883571 0.59435667 0.98057505 0.83705061 0.18301510 0.93212271 0.83103004 0.48615663 0.72224316 0.91196744 0.19178226 0.68914107 0.90735033 0.51945294 0.77168890 0.62445543 0.35992596 0.66148457 0.58597971 0.66379963 0.51565450 0.68387604 0.33436541 0.40519636 0.61060067 0.67393671 0.54707793 0.35158593 0.69699408 0.54142284 0.27575960 0.58452311 0.83220949 0.78240646 0.69989055 0.12015752 0.36691117 0.67272611 0.16211191 0.64856352 0.62530340 0.71799046 0.46464179 0.76627271 0.48940972 0.58728068 0.76493883 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 0.61279315 0.22892372 0.56193346 0.08169936 0.01607980 0.61886803 0.76879950 0.85921841 0.69541535 0.14735753 0.27006049 0.67391543 0.11141030 0.61565997 0.65852769 0.79579181 0.52733317 0.76746813 0.52370803 0.58574937 0.80338324 0.37420056 0.65580238 0.70818035 position of ions in cartesian coordinates (Angst): 1.20464175 1.27146041 9.04670546 3.59852057 1.21200593 7.19909882 2.95839660 0.87335144 14.28199845 0.93549594 3.87751516 3.50981905 0.86724516 3.72603094 10.84012693 3.38170282 3.61775108 5.35950912 3.33654793 3.41345975 12.58710349 1.21248895 6.15457751 8.95201383 3.65594229 6.08704927 7.18763120 3.10270745 5.80275182 14.39878871 1.06301654 8.73520173 3.43735747 0.81717992 8.54003791 10.86347824 3.46113296 8.49871731 5.35635435 3.32538582 8.19744389 12.62779714 6.04508682 1.69178565 9.06343119 8.42923778 0.96790857 7.22368921 7.90582241 1.20258960 14.46140270 5.77098397 3.59982455 3.48315976 5.80365726 4.14238264 10.80307277 8.20936080 3.39078920 5.37960304 8.12415705 3.44561163 12.56126042 6.11698723 6.61876553 9.02632174 8.49157658 5.89577470 7.15045569 7.90544180 6.40472258 15.30305780 5.84218172 8.47710626 3.46119373 5.70641080 9.01641559 10.85556179 8.30775495 8.28976187 5.30811090 8.14794430 8.33547939 12.77438273 9.38808091 3.77629584 15.24731210 5.26206181 2.19444980 15.28030320 5.77361114 4.92675246 16.84692762 0.65332596 0.17188026 2.42458191 0.74993670 0.30361099 10.27604790 2.89341056 2.36961380 6.29160959 2.95834593 1.84438560 12.95680212 1.46044692 2.64166820 2.52413057 1.47769183 2.71858606 9.72552179 4.03057290 4.79418975 6.27936675 3.46189663 4.29911944 13.94647518 4.48867043 3.03384628 4.31612506 4.32554292 3.67707479 11.26405549 2.12599693 4.26732061 4.55778158 1.89139678 3.96726142 12.04250599 2.56083273 0.70821201 8.35056882 1.47505998 0.70917465 14.92746711 0.09233874 1.43358855 7.87808077 8.73256190 2.25475682 15.42348920 0.45068679 5.09391734 2.57365716 0.64665880 5.15974948 10.10700548 2.96018722 7.25540795 6.28747554 3.66224062 6.71777435 13.16945377 1.57141689 7.45479038 2.50207435 1.35940962 7.60750619 9.65855447 4.06550034 9.69237985 6.28905832 3.64265191 9.20902367 13.85977871 4.59992835 7.91068239 4.35144463 4.24173894 8.50351152 11.33393346 2.23129074 9.13437176 4.50555332 1.78092737 8.43238919 12.17760896 2.65577973 5.64968083 8.40041074 0.23574229 6.28245543 7.66393632 8.97727285 5.24817411 15.90053299 5.39285748 9.64919302 2.45196161 5.56413651 0.80570832 10.34677443 7.92117108 1.92295259 6.01239592 7.62096505 1.95572108 13.03062555 6.29446989 2.33133470 2.54012278 6.37551535 3.18753955 9.61375184 8.52187742 4.35877904 6.64656635 8.94687145 4.18358922 13.72813646 9.45771324 3.23266335 4.35854369 9.17843538 3.20512035 11.41567240 6.93538587 3.97313101 4.56128917 6.83897460 4.25832825 12.05512109 7.34987933 0.97375311 8.43340980 6.49299413 1.04378827 15.29707765 4.90849823 1.83568967 7.92019695 3.83210039 1.45822521 15.53705534 5.35614488 4.78865849 2.48024561 5.68422464 5.66588709 10.26641514 8.00618744 6.80269990 5.89387646 8.05101473 6.99395323 13.74356336 6.33457644 7.19421499 2.52222754 6.27448351 8.11851227 9.63064741 8.62407955 9.22828605 6.60009591 8.59978316 9.53808839 13.92439787 9.55503707 8.15648900 4.28761920 9.08290197 8.09782264 11.38952196 7.03776847 8.88650256 4.49301342 6.71521111 8.84151197 12.16957725 7.51958358 6.08489354 8.43223021 6.44571733 5.70997381 15.55128532 5.02470246 6.66390697 7.83340583 3.94836299 5.94988832 15.78877358 5.33090241 3.42596581 16.32895427 5.27579741 2.68708979 13.69402037 8.10931558 7.62401892 16.39681184 1.17085333 3.57529985 15.76041203 1.57967033 6.31981048 14.64940796 6.99632880 4.52761829 17.95199184 4.76896492 5.72265088 17.92074213 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 5.97125255 2.23070598 13.16479728 0.79610471 0.15668672 14.49864217 7.49142834 8.37249914 16.29196829 1.43589893 2.63155583 15.78827504 1.08561761 5.99918776 15.42777599 7.75445005 5.13850316 17.97999776 5.10317863 5.70772930 18.82140546 3.64633000 6.39034825 16.59102262 -------------------------------------------------------------------------------------------------------- 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 1345 Maximum index for augmentation-charges 1355 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4237667E+04 (-0.2386302E+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 = 46024.23581045 -Hartree energ DENC = -76130.81211673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.07056532 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.02192042 eigenvalues EBANDS = -1928.86490541 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4237.66734961 eV energy without entropy = 4237.68927003 energy(sigma->0) = 4237.67465642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3351 total energy-change (2. order) :-0.4663088E+04 (-0.4565248E+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 = 46024.23581045 -Hartree energ DENC = -76130.81211673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.07056532 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01482779 eigenvalues EBANDS = -6591.98979703 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.42079380 eV energy without entropy = -425.43562158 energy(sigma->0) = -425.42573639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5171410E+03 (-0.5148813E+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 = 46024.23581045 -Hartree energ DENC = -76130.81211673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.07056532 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02878163 eigenvalues EBANDS = -7109.14477761 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.56182053 eV energy without entropy = -942.59060216 energy(sigma->0) = -942.57141441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1240479E+02 (-0.1235789E+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 = 46024.23581045 -Hartree energ DENC = -76130.81211673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.07056532 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.03001712 eigenvalues EBANDS = -7121.55080503 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.96661246 eV energy without entropy = -954.99662958 energy(sigma->0) = -954.97661817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4087005E+00 (-0.4081588E+00) number of electron 560.0000438 magnetization augmentation part 51.8992851 magnetization Broyden mixing: rms(total) = 0.81184E+01 rms(broyden)= 0.81128E+01 rms(prec ) = 0.84305E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.23581045 -Hartree energ DENC = -76130.81211673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.07056532 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02944627 eigenvalues EBANDS = -7121.95893470 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.37531299 eV energy without entropy = -955.40475926 energy(sigma->0) = -955.38512841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080909E+03 (-0.4707542E+02) number of electron 560.0000377 magnetization augmentation part 42.2593241 magnetization Broyden mixing: rms(total) = 0.37578E+01 rms(broyden)= 0.37555E+01 rms(prec ) = 0.37909E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1341 1.1341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.23581045 -Hartree energ DENC = -77448.14740890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.91645898 PAW double counting = 45864.40758410 -45467.77711903 entropy T*S EENTRO = 0.02317908 eigenvalues EBANDS = -5756.66013830 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.28446263 eV energy without entropy = -847.30764171 energy(sigma->0) = -847.29218899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3525 total energy-change (2. order) : 0.4821614E+00 (-0.1451069E+01) number of electron 560.0000376 magnetization augmentation part 41.5723729 magnetization Broyden mixing: rms(total) = 0.14586E+01 rms(broyden)= 0.14584E+01 rms(prec ) = 0.14871E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2769 1.2769 1.2769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.23581045 -Hartree energ DENC = -77665.23608408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.05067686 PAW double counting = 65456.82313656 -65059.88156730 entropy T*S EENTRO = 0.01696321 eigenvalues EBANDS = -5550.52840796 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.80230127 eV energy without entropy = -846.81926448 energy(sigma->0) = -846.80795567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.3594720E+00 (-0.9531518E-01) number of electron 560.0000377 magnetization augmentation part 41.7856646 magnetization Broyden mixing: rms(total) = 0.59696E+00 rms(broyden)= 0.59694E+00 rms(prec ) = 0.61504E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5620 1.0867 1.0867 2.5125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.23581045 -Hartree energ DENC = -77770.30337936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.99743703 PAW double counting = 75405.11800370 -75008.22379713 entropy T*S EENTRO = 0.01422274 eigenvalues EBANDS = -5448.99829769 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44282926 eV energy without entropy = -846.45705200 energy(sigma->0) = -846.44757017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.7503164E-01 (-0.4263606E-01) number of electron 560.0000377 magnetization augmentation part 41.7113214 magnetization Broyden mixing: rms(total) = 0.86838E-01 rms(broyden)= 0.86794E-01 rms(prec ) = 0.99855E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5017 2.5163 1.0382 1.0382 1.4140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.23581045 -Hartree energ DENC = -77906.54523820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.96127489 PAW double counting = 83306.58852014 -82910.26055091 entropy T*S EENTRO = 0.01330289 eigenvalues EBANDS = -5318.07808786 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.36779762 eV energy without entropy = -846.38110051 energy(sigma->0) = -846.37223192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.5704277E-02 (-0.6587287E-02) number of electron 560.0000377 magnetization augmentation part 41.6696863 magnetization Broyden mixing: rms(total) = 0.57157E-01 rms(broyden)= 0.57128E-01 rms(prec ) = 0.68382E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4061 2.5524 1.7403 1.0337 1.0337 0.6704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.23581045 -Hartree energ DENC = -77933.95318416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.48644068 PAW double counting = 82801.16381777 -82404.79388596 entropy T*S EENTRO = 0.01374383 eigenvalues EBANDS = -5291.23200694 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.36209334 eV energy without entropy = -846.37583717 energy(sigma->0) = -846.36667462 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.7174722E-02 (-0.7032677E-03) number of electron 560.0000377 magnetization augmentation part 41.6818142 magnetization Broyden mixing: rms(total) = 0.30665E-01 rms(broyden)= 0.30660E-01 rms(prec ) = 0.43071E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4825 2.4938 2.3010 1.0393 1.0393 1.0109 1.0109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.23581045 -Hartree energ DENC = -77950.11388926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.63204459 PAW double counting = 82569.60168654 -82173.14015879 entropy T*S EENTRO = 0.01465377 eigenvalues EBANDS = -5275.30223690 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35491862 eV energy without entropy = -846.36957239 energy(sigma->0) = -846.35980321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3255 total energy-change (2. order) : 0.6624047E-02 (-0.7305249E-03) number of electron 560.0000377 magnetization augmentation part 41.6839948 magnetization Broyden mixing: rms(total) = 0.14861E-01 rms(broyden)= 0.14827E-01 rms(prec ) = 0.26361E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4595 2.7329 2.5224 1.1271 1.1271 0.9339 0.9339 0.8390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.23581045 -Hartree energ DENC = -77972.88001051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77716883 PAW double counting = 82271.60319831 -81875.07180781 entropy T*S EENTRO = 0.01807388 eigenvalues EBANDS = -5252.74789870 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.34829457 eV energy without entropy = -846.36636845 energy(sigma->0) = -846.35431920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.2851784E-02 (-0.7100624E-03) number of electron 560.0000377 magnetization augmentation part 41.6890275 magnetization Broyden mixing: rms(total) = 0.30081E-01 rms(broyden)= 0.29958E-01 rms(prec ) = 0.38170E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3724 2.8847 2.5094 1.1550 1.1550 0.8777 0.9636 0.9636 0.4705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.23581045 -Hartree energ DENC = -77988.58891868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85012118 PAW double counting = 82209.34215898 -81812.77512423 entropy T*S EENTRO = 0.02706899 eigenvalues EBANDS = -5237.15373046 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.34544279 eV energy without entropy = -846.37251178 energy(sigma->0) = -846.35446579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) :-0.1328219E-02 (-0.3129454E-03) number of electron 560.0000377 magnetization augmentation part 41.6892526 magnetization Broyden mixing: rms(total) = 0.21528E-01 rms(broyden)= 0.21489E-01 rms(prec ) = 0.27829E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3032 3.0010 2.5212 1.1524 1.1524 0.9962 0.9962 0.8459 0.6140 0.4495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.23581045 -Hartree energ DENC = -77987.77682387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85605760 PAW double counting = 82185.04972116 -81788.47540369 entropy T*S EENTRO = 0.02045473 eigenvalues EBANDS = -5237.97375838 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.34677101 eV energy without entropy = -846.36722574 energy(sigma->0) = -846.35358925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3021 total energy-change (2. order) :-0.9392448E-03 (-0.1475804E-03) number of electron 560.0000377 magnetization augmentation part 41.6881573 magnetization Broyden mixing: rms(total) = 0.18145E-01 rms(broyden)= 0.18126E-01 rms(prec ) = 0.23627E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3500 3.1350 2.5175 0.7399 1.4330 1.0664 1.0664 1.0672 0.9389 0.7679 0.7679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.23581045 -Hartree energ DENC = -77991.59250343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88063532 PAW double counting = 82193.87095633 -81797.29044914 entropy T*S EENTRO = 0.01836518 eigenvalues EBANDS = -5234.18769594 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.34771025 eV energy without entropy = -846.36607543 energy(sigma->0) = -846.35383198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3588 total energy-change (2. order) :-0.4648227E-02 (-0.3338068E-03) number of electron 560.0000377 magnetization augmentation part 41.6853362 magnetization Broyden mixing: rms(total) = 0.11892E-01 rms(broyden)= 0.11845E-01 rms(prec ) = 0.15142E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4913 3.8844 2.5493 2.5493 0.7759 1.0449 1.0449 1.0725 1.0725 0.8009 0.8009 0.8086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.23581045 -Hartree energ DENC = -78002.95404134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92577861 PAW double counting = 82314.82929228 -81918.24361565 entropy T*S EENTRO = 0.01449862 eigenvalues EBANDS = -5222.87725244 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35235848 eV energy without entropy = -846.36685710 energy(sigma->0) = -846.35719135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) :-0.5450374E-02 (-0.3253429E-03) number of electron 560.0000377 magnetization augmentation part 41.6833601 magnetization Broyden mixing: rms(total) = 0.16700E-01 rms(broyden)= 0.16690E-01 rms(prec ) = 0.18256E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4748 4.2446 2.6547 2.5044 0.7862 1.1221 1.1221 1.0963 1.0963 0.9160 0.8082 0.8082 0.5384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.23581045 -Hartree energ DENC = -78011.73660537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94934534 PAW double counting = 82386.87763903 -81990.29633435 entropy T*S EENTRO = 0.01273213 eigenvalues EBANDS = -5214.11756707 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35780885 eV energy without entropy = -846.37054098 energy(sigma->0) = -846.36205290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3273 total energy-change (2. order) :-0.2420658E-02 (-0.1503524E-03) number of electron 560.0000377 magnetization augmentation part 41.6832477 magnetization Broyden mixing: rms(total) = 0.18637E-01 rms(broyden)= 0.18634E-01 rms(prec ) = 0.20398E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4407 4.3038 2.6513 2.5331 0.7923 1.1053 1.1053 1.0948 1.0948 0.9035 0.7867 0.7867 0.7854 0.7854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.23581045 -Hartree energ DENC = -78012.29749275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94682201 PAW double counting = 82370.20847516 -81973.63008017 entropy T*S EENTRO = 0.01202025 eigenvalues EBANDS = -5213.55295545 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.36022951 eV energy without entropy = -846.37224977 energy(sigma->0) = -846.36423626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) :-0.1490470E-02 (-0.1006073E-03) number of electron 560.0000377 magnetization augmentation part 41.6834083 magnetization Broyden mixing: rms(total) = 0.23699E-01 rms(broyden)= 0.23698E-01 rms(prec ) = 0.25839E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3840 4.3427 2.6569 2.5265 0.7791 0.8812 0.8812 1.0672 1.0672 1.0932 1.0932 0.9082 0.7751 0.7751 0.5295 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.23581045 -Hartree energ DENC = -78011.67558632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94645895 PAW double counting = 82371.77532332 -81975.19667838 entropy T*S EENTRO = 0.01175933 eigenvalues EBANDS = -5214.17597832 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.36171998 eV energy without entropy = -846.37347931 energy(sigma->0) = -846.36563976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) : 0.4382802E-03 (-0.4358321E-04) number of electron 560.0000377 magnetization augmentation part 41.6834061 magnetization Broyden mixing: rms(total) = 0.24161E-01 rms(broyden)= 0.24161E-01 rms(prec ) = 0.26109E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3039 4.3371 2.6414 2.5200 1.0615 1.0615 1.0894 1.0894 0.8661 0.8661 0.8909 0.7861 0.7861 0.7638 0.6604 0.1388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.23581045 -Hartree energ DENC = -78012.14498067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94687734 PAW double counting = 82372.02645338 -81975.44810062 entropy T*S EENTRO = 0.01184050 eigenvalues EBANDS = -5213.70635307 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.36128170 eV energy without entropy = -846.37312221 energy(sigma->0) = -846.36522854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2742 total energy-change (2. order) :-0.5827748E-04 (-0.2735810E-05) number of electron 560.0000377 magnetization augmentation part 41.6833365 magnetization Broyden mixing: rms(total) = 0.23756E-01 rms(broyden)= 0.23756E-01 rms(prec ) = 0.25685E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3016 4.5932 2.6071 2.5794 0.7928 0.9462 0.9462 1.0535 1.0535 1.0881 1.0881 0.8208 0.8208 0.8118 0.5751 0.5751 0.4740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.23581045 -Hartree energ DENC = -78012.14705939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94684921 PAW double counting = 82372.38383797 -81975.80561327 entropy T*S EENTRO = 0.01183512 eigenvalues EBANDS = -5213.70417106 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.36133998 eV energy without entropy = -846.37317510 energy(sigma->0) = -846.36528502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.1000633E-02 (-0.1556559E-04) number of electron 560.0000377 magnetization augmentation part 41.6833810 magnetization Broyden mixing: rms(total) = 0.26659E-01 rms(broyden)= 0.26658E-01 rms(prec ) = 0.28759E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3172 4.6347 2.6461 2.5376 1.2650 0.8041 0.6547 0.6547 0.9176 0.9176 1.0715 1.0715 1.0908 1.0908 0.8418 0.8418 0.7667 0.5848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.23581045 -Hartree energ DENC = -78012.18035552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94588377 PAW double counting = 82377.26647390 -81980.68722675 entropy T*S EENTRO = 0.01173635 eigenvalues EBANDS = -5213.67183380 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.36234061 eV energy without entropy = -846.37407696 energy(sigma->0) = -846.36625273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.4215311E-05 (-0.7401663E-05) number of electron 560.0000377 magnetization augmentation part 41.6833810 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.23581045 -Hartree energ DENC = -78012.17996750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94588149 PAW double counting = 82377.27078090 -81980.69153259 entropy T*S EENTRO = 0.01173629 eigenvalues EBANDS = -5213.67222485 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.36234483 eV energy without entropy = -846.37408111 energy(sigma->0) = -846.36625692 -------------------------------------------------------------------------------------------------------- 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 -90.2073 2 -90.2509 3 -90.0098 4 -90.0106 5 -89.9471 6 -90.2272 7 -90.2074 8 -90.1088 9 -90.1988 10 -89.7432 11 -89.9891 12 -90.3036 13 -90.2167 14 -90.0551 15 -90.3434 16 -90.2312 17 -90.9240 18 -90.0245 19 -90.2277 20 -90.1978 21 -90.2397 22 -90.1384 23 -90.1316 24 -90.4775 25 -90.0081 26 -90.4188 27 -90.1958 28 -91.1012 29 -90.5276 30 -90.3992 31 -90.0882 32 -75.5227 33 -76.1900 34 -76.1308 35 -75.8463 36 -76.5316 37 -76.0021 38 -76.1261 39 -75.7193 40 -76.0936 41 -76.0915 42 -76.1003 43 -75.6354 44 -76.1187 45 -76.1617 46 -76.1267 47 -76.4513 48 -75.5482 49 -75.9108 50 -76.0869 51 -75.9150 52 -76.5135 53 -76.1180 54 -76.1401 55 -76.0370 56 -76.0850 57 -76.1356 58 -76.0837 59 -76.2053 60 -76.0565 61 -76.0248 62 -76.2608 63 -75.5516 64 -76.3627 65 -76.1158 66 -76.6986 67 -76.5789 68 -76.2932 69 -76.0956 70 -76.3385 71 -76.1039 72 -76.1807 73 -76.0856 74 -76.3533 75 -76.1890 76 -76.4193 77 -76.2144 78 -76.0893 79 -75.5767 80 -75.9775 81 -76.0786 82 -76.3743 83 -76.5751 84 -76.1128 85 -76.1374 86 -76.7035 87 -76.0863 88 -76.3974 89 -76.0721 90 -76.2849 91 -76.1053 92 -75.8053 93 -76.1211 94 -76.0578 95 -76.0202 96 -76.2180 97 -76.0179 98 -76.1230 99 -75.8188 100 -75.0616 101 -75.8551 102 -39.0130 103 -40.7592 104 -39.0519 105 -40.7328 106 -39.0244 107 -40.7958 108 -39.0581 109 -40.7950 110 -40.1652 111 -40.1947 112 -40.2739 113 -39.9929 114 -39.9342 115 -39.4955 116 -40.1936 117 -40.1549 E-fermi : -1.7591 XC(G=0): -6.1801 alpha+bet : -5.8974 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.1660 2.00000 2 -21.7786 2.00000 3 -21.6143 2.00000 4 -21.5540 2.00000 5 -21.4847 2.00000 6 -21.4350 2.00000 7 -21.4124 2.00000 8 -21.3978 2.00000 9 -21.3895 2.00000 10 -21.3867 2.00000 11 -21.3780 2.00000 12 -21.2901 2.00000 13 -21.1814 2.00000 14 -21.1686 2.00000 15 -21.0701 2.00000 16 -20.9676 2.00000 17 -20.9455 2.00000 18 -20.9181 2.00000 19 -20.9089 2.00000 20 -20.8833 2.00000 21 -20.8731 2.00000 22 -20.8374 2.00000 23 -20.8009 2.00000 24 -20.6938 2.00000 25 -20.5794 2.00000 26 -20.4736 2.00000 27 -20.4607 2.00000 28 -20.4412 2.00000 29 -20.4024 2.00000 30 -20.3952 2.00000 31 -20.3889 2.00000 32 -20.3442 2.00000 33 -20.2213 2.00000 34 -20.1992 2.00000 35 -20.1658 2.00000 36 -20.1387 2.00000 37 -20.1192 2.00000 38 -20.0893 2.00000 39 -20.0500 2.00000 40 -20.0119 2.00000 41 -19.9808 2.00000 42 -19.9638 2.00000 43 -19.9392 2.00000 44 -19.9297 2.00000 45 -19.8950 2.00000 46 -19.8648 2.00000 47 -19.8565 2.00000 48 -19.8368 2.00000 49 -19.8344 2.00000 50 -19.8153 2.00000 51 -19.8069 2.00000 52 -19.7956 2.00000 53 -19.7922 2.00000 54 -19.7841 2.00000 55 -19.7719 2.00000 56 -19.7502 2.00000 57 -19.7458 2.00000 58 -19.7347 2.00000 59 -19.7253 2.00000 60 -19.7187 2.00000 61 -19.7065 2.00000 62 -19.6967 2.00000 63 -19.6787 2.00000 64 -19.6523 2.00000 65 -19.6310 2.00000 66 -19.6253 2.00000 67 -19.5722 2.00000 68 -19.5137 2.00000 69 -19.3927 2.00000 70 -19.2321 2.00000 71 -11.6179 2.00000 72 -11.1597 2.00000 73 -10.9908 2.00000 74 -10.8793 2.00000 75 -10.8055 2.00000 76 -10.7925 2.00000 77 -10.7471 2.00000 78 -10.7011 2.00000 79 -10.6637 2.00000 80 -10.5534 2.00000 81 -10.3592 2.00000 82 -10.0567 2.00000 83 -10.0339 2.00000 84 -9.9393 2.00000 85 -9.8734 2.00000 86 -9.8172 2.00000 87 -9.7653 2.00000 88 -9.7438 2.00000 89 -9.7287 2.00000 90 -9.6683 2.00000 91 -9.5176 2.00000 92 -9.3010 2.00000 93 -8.9923 2.00000 94 -8.9785 2.00000 95 -8.8975 2.00000 96 -8.8822 2.00000 97 -8.8063 2.00000 98 -8.7829 2.00000 99 -8.7376 2.00000 100 -8.6687 2.00000 101 -8.6515 2.00000 102 -8.6027 2.00000 103 -8.4926 2.00000 104 -8.2992 2.00000 105 -8.2365 2.00000 106 -8.1716 2.00000 107 -8.1380 2.00000 108 -8.1298 2.00000 109 -8.1030 2.00000 110 -8.0788 2.00000 111 -8.0643 2.00000 112 -7.9982 2.00000 113 -7.9708 2.00000 114 -7.9595 2.00000 115 -7.9256 2.00000 116 -7.9015 2.00000 117 -7.8994 2.00000 118 -7.8346 2.00000 119 -7.8262 2.00000 120 -7.7965 2.00000 121 -7.7337 2.00000 122 -7.7001 2.00000 123 -7.6914 2.00000 124 -7.6693 2.00000 125 -7.6465 2.00000 126 -7.6215 2.00000 127 -7.5747 2.00000 128 -7.5114 2.00000 129 -7.4965 2.00000 130 -7.4901 2.00000 131 -7.4525 2.00000 132 -7.4343 2.00000 133 -7.4078 2.00000 134 -7.3583 2.00000 135 -7.3013 2.00000 136 -7.2918 2.00000 137 -7.2454 2.00000 138 -7.1209 2.00000 139 -6.9137 2.00000 140 -6.8079 2.00000 141 -6.6961 2.00000 142 -6.3130 2.00000 143 -5.9803 2.00000 144 -5.8185 2.00000 145 -5.7645 2.00000 146 -5.7384 2.00000 147 -5.6508 2.00000 148 -5.5759 2.00000 149 -5.5222 2.00000 150 -5.5126 2.00000 151 -5.4839 2.00000 152 -5.4561 2.00000 153 -5.4453 2.00000 154 -5.4232 2.00000 155 -5.3987 2.00000 156 -5.3658 2.00000 157 -5.3532 2.00000 158 -5.3144 2.00000 159 -5.2745 2.00000 160 -5.2444 2.00000 161 -5.2258 2.00000 162 -5.2124 2.00000 163 -5.1875 2.00000 164 -5.1780 2.00000 165 -5.1248 2.00000 166 -5.1022 2.00000 167 -5.0801 2.00000 168 -5.0458 2.00000 169 -5.0043 2.00000 170 -4.9878 2.00000 171 -4.9694 2.00000 172 -4.9394 2.00000 173 -4.9212 2.00000 174 -4.8843 2.00000 175 -4.8727 2.00000 176 -4.8556 2.00000 177 -4.8445 2.00000 178 -4.8237 2.00000 179 -4.7935 2.00000 180 -4.7582 2.00000 181 -4.7291 2.00000 182 -4.7051 2.00000 183 -4.6727 2.00000 184 -4.6683 2.00000 185 -4.6438 2.00000 186 -4.6281 2.00000 187 -4.6178 2.00000 188 -4.6036 2.00000 189 -4.5895 2.00000 190 -4.5310 2.00000 191 -4.5197 2.00000 192 -4.5066 2.00000 193 -4.4842 2.00000 194 -4.4560 2.00000 195 -4.4167 2.00000 196 -4.4088 2.00000 197 -4.3918 2.00000 198 -4.3773 2.00000 199 -4.3178 2.00000 200 -4.2995 2.00000 201 -4.2651 2.00000 202 -4.2497 2.00000 203 -4.2422 2.00000 204 -4.2139 2.00000 205 -4.2116 2.00000 206 -4.1961 2.00000 207 -4.1587 2.00000 208 -4.1419 2.00000 209 -4.1006 2.00000 210 -4.0881 2.00000 211 -4.0660 2.00000 212 -4.0315 2.00000 213 -3.9882 2.00000 214 -3.9637 2.00000 215 -3.9363 2.00000 216 -3.9180 2.00000 217 -3.9013 2.00000 218 -3.8761 2.00000 219 -3.8718 2.00000 220 -3.8538 2.00000 221 -3.8190 2.00000 222 -3.7446 2.00000 223 -3.7383 2.00000 224 -3.7204 2.00000 225 -3.7055 2.00000 226 -3.6833 2.00000 227 -3.6721 2.00000 228 -3.6498 2.00000 229 -3.6224 2.00000 230 -3.6133 2.00000 231 -3.5961 2.00000 232 -3.5585 2.00000 233 -3.5236 2.00000 234 -3.5170 2.00000 235 -3.4927 2.00000 236 -3.4758 2.00000 237 -3.4721 2.00000 238 -3.4522 2.00000 239 -3.4408 2.00000 240 -3.4061 2.00000 241 -3.3780 2.00000 242 -3.3595 2.00000 243 -3.3269 2.00000 244 -3.2888 2.00000 245 -3.2808 2.00000 246 -3.2604 2.00000 247 -3.2373 2.00000 248 -3.2200 2.00000 249 -3.1800 2.00000 250 -3.1564 2.00000 251 -3.1373 2.00000 252 -3.1313 2.00000 253 -3.1013 2.00000 254 -3.0826 2.00000 255 -3.0611 2.00000 256 -3.0508 2.00000 257 -3.0405 2.00000 258 -3.0327 2.00000 259 -3.0173 2.00000 260 -2.9803 2.00000 261 -2.9672 2.00000 262 -2.9583 2.00000 263 -2.9217 2.00000 264 -2.9074 2.00000 265 -2.8413 2.00000 266 -2.8021 2.00000 267 -2.7776 2.00000 268 -2.7506 2.00000 269 -2.7431 2.00000 270 -2.7072 2.00000 271 -2.6868 2.00000 272 -2.6462 2.00000 273 -2.6329 2.00000 274 -2.6150 2.00000 275 -2.5703 2.00000 276 -2.5434 2.00000 277 -2.4932 2.00000 278 -2.4827 2.00000 279 -2.3279 2.00044 280 -1.9294 2.00403 281 2.7187 -0.00000 282 3.0510 -0.00000 283 3.6347 0.00000 284 4.1120 0.00000 285 4.3200 0.00000 286 4.3441 0.00000 287 4.4934 0.00000 288 4.6327 0.00000 289 4.7258 0.00000 290 4.8458 0.00000 291 4.9707 0.00000 292 5.0351 0.00000 293 5.0843 0.00000 294 5.2168 0.00000 295 5.2331 0.00000 296 5.3279 0.00000 297 5.3669 0.00000 298 5.3751 0.00000 299 5.5467 0.00000 300 5.5596 0.00000 301 5.6224 0.00000 302 5.6841 0.00000 303 5.7980 0.00000 304 5.8334 0.00000 305 5.8569 0.00000 306 5.9321 0.00000 307 6.0176 0.00000 308 6.0762 0.00000 309 6.1393 0.00000 310 6.1497 0.00000 311 6.1973 0.00000 312 6.2172 0.00000 313 6.3185 0.00000 314 6.3382 0.00000 315 6.3679 0.00000 316 6.3955 0.00000 317 6.4334 0.00000 318 6.4764 0.00000 319 6.5101 0.00000 320 6.5160 0.00000 321 6.5599 0.00000 322 6.5795 0.00000 323 6.6143 0.00000 324 6.6285 0.00000 325 6.6783 0.00000 326 6.6885 0.00000 327 6.7270 0.00000 328 6.7845 0.00000 329 6.7985 0.00000 330 6.8144 0.00000 331 6.8605 0.00000 332 6.8932 0.00000 333 6.9232 0.00000 334 6.9541 0.00000 335 6.9767 0.00000 336 7.0102 0.00000 337 7.0443 0.00000 338 7.0627 0.00000 339 7.1164 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -22.1470 2.00000 2 -21.7153 2.00000 3 -21.6729 2.00000 4 -21.6052 2.00000 5 -21.5298 2.00000 6 -21.4574 2.00000 7 -21.3886 2.00000 8 -21.3536 2.00000 9 -21.3451 2.00000 10 -21.3137 2.00000 11 -21.2865 2.00000 12 -21.2830 2.00000 13 -21.2558 2.00000 14 -21.2383 2.00000 15 -21.1875 2.00000 16 -21.1655 2.00000 17 -20.9967 2.00000 18 -20.9893 2.00000 19 -20.8697 2.00000 20 -20.8311 2.00000 21 -20.7981 2.00000 22 -20.7296 2.00000 23 -20.6564 2.00000 24 -20.6135 2.00000 25 -20.6003 2.00000 26 -20.5352 2.00000 27 -20.5102 2.00000 28 -20.4655 2.00000 29 -20.4128 2.00000 30 -20.3684 2.00000 31 -20.2806 2.00000 32 -20.2619 2.00000 33 -20.2464 2.00000 34 -20.2257 2.00000 35 -20.1868 2.00000 36 -20.1189 2.00000 37 -20.1058 2.00000 38 -20.0661 2.00000 39 -20.0301 2.00000 40 -19.9898 2.00000 41 -19.9842 2.00000 42 -19.9758 2.00000 43 -19.9388 2.00000 44 -19.9192 2.00000 45 -19.8966 2.00000 46 -19.8885 2.00000 47 -19.8649 2.00000 48 -19.8504 2.00000 49 -19.8431 2.00000 50 -19.8195 2.00000 51 -19.8172 2.00000 52 -19.8075 2.00000 53 -19.7954 2.00000 54 -19.7893 2.00000 55 -19.7701 2.00000 56 -19.7687 2.00000 57 -19.7665 2.00000 58 -19.7543 2.00000 59 -19.7365 2.00000 60 -19.7268 2.00000 61 -19.7172 2.00000 62 -19.7093 2.00000 63 -19.6936 2.00000 64 -19.6434 2.00000 65 -19.6285 2.00000 66 -19.6229 2.00000 67 -19.5716 2.00000 68 -19.5155 2.00000 69 -19.3899 2.00000 70 -19.2319 2.00000 71 -11.3874 2.00000 72 -11.2917 2.00000 73 -11.0370 2.00000 74 -10.9139 2.00000 75 -10.8786 2.00000 76 -10.6626 2.00000 77 -10.6247 2.00000 78 -10.6102 2.00000 79 -10.5074 2.00000 80 -10.4780 2.00000 81 -10.4467 2.00000 82 -10.4425 2.00000 83 -10.3905 2.00000 84 -10.1936 2.00000 85 -9.9248 2.00000 86 -9.8532 2.00000 87 -9.8106 2.00000 88 -9.5941 2.00000 89 -9.3848 2.00000 90 -9.2524 2.00000 91 -9.2268 2.00000 92 -9.1163 2.00000 93 -9.0877 2.00000 94 -9.0723 2.00000 95 -9.0385 2.00000 96 -9.0082 2.00000 97 -8.9351 2.00000 98 -8.8591 2.00000 99 -8.7853 2.00000 100 -8.7789 2.00000 101 -8.7282 2.00000 102 -8.5571 2.00000 103 -8.4096 2.00000 104 -8.3299 2.00000 105 -8.2958 2.00000 106 -8.1775 2.00000 107 -8.1265 2.00000 108 -8.1023 2.00000 109 -8.0840 2.00000 110 -8.0768 2.00000 111 -8.0365 2.00000 112 -7.9975 2.00000 113 -7.9552 2.00000 114 -7.9379 2.00000 115 -7.9145 2.00000 116 -7.8989 2.00000 117 -7.8722 2.00000 118 -7.8480 2.00000 119 -7.7918 2.00000 120 -7.7721 2.00000 121 -7.7125 2.00000 122 -7.6847 2.00000 123 -7.6825 2.00000 124 -7.6456 2.00000 125 -7.6094 2.00000 126 -7.5925 2.00000 127 -7.5861 2.00000 128 -7.5630 2.00000 129 -7.5160 2.00000 130 -7.4784 2.00000 131 -7.4731 2.00000 132 -7.4469 2.00000 133 -7.4338 2.00000 134 -7.3590 2.00000 135 -7.3546 2.00000 136 -7.3323 2.00000 137 -7.2777 2.00000 138 -7.1259 2.00000 139 -6.9014 2.00000 140 -6.7842 2.00000 141 -6.6813 2.00000 142 -6.3565 2.00000 143 -5.9016 2.00000 144 -5.7952 2.00000 145 -5.7908 2.00000 146 -5.7680 2.00000 147 -5.6353 2.00000 148 -5.6074 2.00000 149 -5.5671 2.00000 150 -5.5267 2.00000 151 -5.4831 2.00000 152 -5.4741 2.00000 153 -5.4461 2.00000 154 -5.4230 2.00000 155 -5.3478 2.00000 156 -5.3263 2.00000 157 -5.2970 2.00000 158 -5.2774 2.00000 159 -5.2719 2.00000 160 -5.2434 2.00000 161 -5.2296 2.00000 162 -5.1881 2.00000 163 -5.1437 2.00000 164 -5.1274 2.00000 165 -5.1146 2.00000 166 -5.1012 2.00000 167 -5.0772 2.00000 168 -5.0742 2.00000 169 -5.0467 2.00000 170 -5.0143 2.00000 171 -5.0041 2.00000 172 -4.9768 2.00000 173 -4.9682 2.00000 174 -4.9344 2.00000 175 -4.8985 2.00000 176 -4.8872 2.00000 177 -4.8417 2.00000 178 -4.8322 2.00000 179 -4.7737 2.00000 180 -4.7518 2.00000 181 -4.7411 2.00000 182 -4.7222 2.00000 183 -4.6834 2.00000 184 -4.6776 2.00000 185 -4.6468 2.00000 186 -4.6396 2.00000 187 -4.6140 2.00000 188 -4.5760 2.00000 189 -4.5502 2.00000 190 -4.5382 2.00000 191 -4.5115 2.00000 192 -4.4819 2.00000 193 -4.4560 2.00000 194 -4.4316 2.00000 195 -4.3966 2.00000 196 -4.3702 2.00000 197 -4.3634 2.00000 198 -4.3286 2.00000 199 -4.3101 2.00000 200 -4.2899 2.00000 201 -4.2604 2.00000 202 -4.2244 2.00000 203 -4.2152 2.00000 204 -4.2034 2.00000 205 -4.1787 2.00000 206 -4.1460 2.00000 207 -4.1287 2.00000 208 -4.1085 2.00000 209 -4.0758 2.00000 210 -4.0696 2.00000 211 -4.0545 2.00000 212 -4.0384 2.00000 213 -4.0094 2.00000 214 -3.9792 2.00000 215 -3.9577 2.00000 216 -3.9489 2.00000 217 -3.9257 2.00000 218 -3.8907 2.00000 219 -3.8843 2.00000 220 -3.8633 2.00000 221 -3.8505 2.00000 222 -3.8287 2.00000 223 -3.7899 2.00000 224 -3.7565 2.00000 225 -3.7247 2.00000 226 -3.7127 2.00000 227 -3.6910 2.00000 228 -3.6639 2.00000 229 -3.6593 2.00000 230 -3.6249 2.00000 231 -3.6072 2.00000 232 -3.5933 2.00000 233 -3.5787 2.00000 234 -3.5462 2.00000 235 -3.5200 2.00000 236 -3.5088 2.00000 237 -3.4871 2.00000 238 -3.4594 2.00000 239 -3.4067 2.00000 240 -3.3611 2.00000 241 -3.3340 2.00000 242 -3.3318 2.00000 243 -3.2783 2.00000 244 -3.2685 2.00000 245 -3.2477 2.00000 246 -3.2404 2.00000 247 -3.1993 2.00000 248 -3.1862 2.00000 249 -3.1662 2.00000 250 -3.1468 2.00000 251 -3.1363 2.00000 252 -3.1114 2.00000 253 -3.1073 2.00000 254 -3.0894 2.00000 255 -3.0647 2.00000 256 -3.0523 2.00000 257 -3.0314 2.00000 258 -3.0254 2.00000 259 -3.0007 2.00000 260 -2.9862 2.00000 261 -2.9713 2.00000 262 -2.9312 2.00000 263 -2.8911 2.00000 264 -2.8703 2.00000 265 -2.8513 2.00000 266 -2.8267 2.00000 267 -2.8259 2.00000 268 -2.7542 2.00000 269 -2.7137 2.00000 270 -2.7000 2.00000 271 -2.6898 2.00000 272 -2.6571 2.00000 273 -2.6466 2.00000 274 -2.6297 2.00000 275 -2.5824 2.00000 276 -2.5620 2.00000 277 -2.5361 2.00000 278 -2.5275 2.00000 279 -2.3314 2.00040 280 -1.9260 1.99670 281 3.0054 -0.00000 282 3.4719 -0.00000 283 3.5499 -0.00000 284 3.8392 0.00000 285 4.0462 0.00000 286 4.1716 0.00000 287 4.5105 0.00000 288 4.6129 0.00000 289 4.6681 0.00000 290 4.7453 0.00000 291 4.8485 0.00000 292 4.8804 0.00000 293 5.0188 0.00000 294 5.1253 0.00000 295 5.2084 0.00000 296 5.3719 0.00000 297 5.4313 0.00000 298 5.5433 0.00000 299 5.5685 0.00000 300 5.6383 0.00000 301 5.6998 0.00000 302 5.7314 0.00000 303 5.8248 0.00000 304 5.8961 0.00000 305 5.9316 0.00000 306 5.9582 0.00000 307 6.0049 0.00000 308 6.0680 0.00000 309 6.0883 0.00000 310 6.1429 0.00000 311 6.2036 0.00000 312 6.2290 0.00000 313 6.2515 0.00000 314 6.3559 0.00000 315 6.3907 0.00000 316 6.4268 0.00000 317 6.4516 0.00000 318 6.5095 0.00000 319 6.5287 0.00000 320 6.5523 0.00000 321 6.6120 0.00000 322 6.6324 0.00000 323 6.6692 0.00000 324 6.6940 0.00000 325 6.7093 0.00000 326 6.7424 0.00000 327 6.7795 0.00000 328 6.7998 0.00000 329 6.8155 0.00000 330 6.8342 0.00000 331 6.8582 0.00000 332 6.8856 0.00000 333 6.9062 0.00000 334 6.9416 0.00000 335 6.9536 0.00000 336 6.9850 0.00000 337 7.0232 0.00000 338 7.0397 0.00000 339 7.0926 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -22.1536 2.00000 2 -21.7038 2.00000 3 -21.6559 2.00000 4 -21.5788 2.00000 5 -21.5055 2.00000 6 -21.4899 2.00000 7 -21.4200 2.00000 8 -21.3583 2.00000 9 -21.3221 2.00000 10 -21.3067 2.00000 11 -21.2891 2.00000 12 -21.2765 2.00000 13 -21.2621 2.00000 14 -21.2391 2.00000 15 -21.2210 2.00000 16 -21.2191 2.00000 17 -21.0472 2.00000 18 -20.9230 2.00000 19 -20.8993 2.00000 20 -20.8083 2.00000 21 -20.7384 2.00000 22 -20.6905 2.00000 23 -20.6389 2.00000 24 -20.6020 2.00000 25 -20.5692 2.00000 26 -20.5512 2.00000 27 -20.5327 2.00000 28 -20.5189 2.00000 29 -20.4233 2.00000 30 -20.3748 2.00000 31 -20.3202 2.00000 32 -20.2870 2.00000 33 -20.2715 2.00000 34 -20.2448 2.00000 35 -20.1526 2.00000 36 -20.1303 2.00000 37 -20.0859 2.00000 38 -20.0456 2.00000 39 -20.0093 2.00000 40 -19.9996 2.00000 41 -19.9918 2.00000 42 -19.9494 2.00000 43 -19.9395 2.00000 44 -19.9151 2.00000 45 -19.9005 2.00000 46 -19.8700 2.00000 47 -19.8596 2.00000 48 -19.8516 2.00000 49 -19.8289 2.00000 50 -19.8169 2.00000 51 -19.8094 2.00000 52 -19.7987 2.00000 53 -19.7920 2.00000 54 -19.7824 2.00000 55 -19.7749 2.00000 56 -19.7648 2.00000 57 -19.7530 2.00000 58 -19.7205 2.00000 59 -19.7161 2.00000 60 -19.7068 2.00000 61 -19.7024 2.00000 62 -19.6934 2.00000 63 -19.6900 2.00000 64 -19.6826 2.00000 65 -19.6654 2.00000 66 -19.6636 2.00000 67 -19.6095 2.00000 68 -19.5481 2.00000 69 -19.3780 2.00000 70 -19.2321 2.00000 71 -11.4079 2.00000 72 -11.3432 2.00000 73 -11.0794 2.00000 74 -10.9782 2.00000 75 -10.7047 2.00000 76 -10.6084 2.00000 77 -10.5478 2.00000 78 -10.5335 2.00000 79 -10.5089 2.00000 80 -10.4887 2.00000 81 -10.4611 2.00000 82 -10.4228 2.00000 83 -10.3650 2.00000 84 -10.3277 2.00000 85 -10.0018 2.00000 86 -9.9774 2.00000 87 -9.7497 2.00000 88 -9.6201 2.00000 89 -9.2797 2.00000 90 -9.1910 2.00000 91 -9.1719 2.00000 92 -9.1500 2.00000 93 -9.1278 2.00000 94 -9.0932 2.00000 95 -9.0773 2.00000 96 -9.0498 2.00000 97 -8.8639 2.00000 98 -8.7871 2.00000 99 -8.7553 2.00000 100 -8.6235 2.00000 101 -8.5458 2.00000 102 -8.5265 2.00000 103 -8.4904 2.00000 104 -8.4617 2.00000 105 -8.3633 2.00000 106 -8.3213 2.00000 107 -8.2408 2.00000 108 -8.1842 2.00000 109 -8.1628 2.00000 110 -8.0955 2.00000 111 -8.0511 2.00000 112 -8.0308 2.00000 113 -7.9494 2.00000 114 -7.9261 2.00000 115 -7.8995 2.00000 116 -7.8626 2.00000 117 -7.8536 2.00000 118 -7.7994 2.00000 119 -7.7802 2.00000 120 -7.7412 2.00000 121 -7.7328 2.00000 122 -7.7094 2.00000 123 -7.6670 2.00000 124 -7.6354 2.00000 125 -7.6218 2.00000 126 -7.6141 2.00000 127 -7.5783 2.00000 128 -7.5562 2.00000 129 -7.5397 2.00000 130 -7.5129 2.00000 131 -7.5016 2.00000 132 -7.4574 2.00000 133 -7.4042 2.00000 134 -7.3956 2.00000 135 -7.3702 2.00000 136 -7.2721 2.00000 137 -7.2403 2.00000 138 -7.1200 2.00000 139 -6.8805 2.00000 140 -6.8202 2.00000 141 -6.6962 2.00000 142 -6.3074 2.00000 143 -5.9280 2.00000 144 -5.7828 2.00000 145 -5.6831 2.00000 146 -5.5924 2.00000 147 -5.5917 2.00000 148 -5.5776 2.00000 149 -5.5445 2.00000 150 -5.5314 2.00000 151 -5.4933 2.00000 152 -5.4671 2.00000 153 -5.4383 2.00000 154 -5.4163 2.00000 155 -5.4013 2.00000 156 -5.3852 2.00000 157 -5.3590 2.00000 158 -5.3181 2.00000 159 -5.2718 2.00000 160 -5.2180 2.00000 161 -5.1987 2.00000 162 -5.1608 2.00000 163 -5.1402 2.00000 164 -5.1315 2.00000 165 -5.1261 2.00000 166 -5.1017 2.00000 167 -5.0785 2.00000 168 -5.0397 2.00000 169 -5.0139 2.00000 170 -5.0078 2.00000 171 -4.9877 2.00000 172 -4.9766 2.00000 173 -4.9521 2.00000 174 -4.9113 2.00000 175 -4.8919 2.00000 176 -4.8702 2.00000 177 -4.8483 2.00000 178 -4.8136 2.00000 179 -4.7934 2.00000 180 -4.7833 2.00000 181 -4.7830 2.00000 182 -4.7270 2.00000 183 -4.7190 2.00000 184 -4.6952 2.00000 185 -4.6817 2.00000 186 -4.6407 2.00000 187 -4.6232 2.00000 188 -4.5904 2.00000 189 -4.5676 2.00000 190 -4.5341 2.00000 191 -4.5233 2.00000 192 -4.5003 2.00000 193 -4.4848 2.00000 194 -4.4643 2.00000 195 -4.4473 2.00000 196 -4.4322 2.00000 197 -4.3954 2.00000 198 -4.3640 2.00000 199 -4.3107 2.00000 200 -4.2693 2.00000 201 -4.2286 2.00000 202 -4.2220 2.00000 203 -4.2008 2.00000 204 -4.1720 2.00000 205 -4.1521 2.00000 206 -4.1368 2.00000 207 -4.1182 2.00000 208 -4.1050 2.00000 209 -4.0839 2.00000 210 -4.0586 2.00000 211 -4.0459 2.00000 212 -4.0163 2.00000 213 -4.0092 2.00000 214 -3.9931 2.00000 215 -3.9581 2.00000 216 -3.9437 2.00000 217 -3.9245 2.00000 218 -3.9085 2.00000 219 -3.8810 2.00000 220 -3.8683 2.00000 221 -3.8179 2.00000 222 -3.7796 2.00000 223 -3.7721 2.00000 224 -3.7634 2.00000 225 -3.7418 2.00000 226 -3.7344 2.00000 227 -3.6820 2.00000 228 -3.6728 2.00000 229 -3.6418 2.00000 230 -3.6145 2.00000 231 -3.5860 2.00000 232 -3.5640 2.00000 233 -3.5542 2.00000 234 -3.5175 2.00000 235 -3.4945 2.00000 236 -3.4619 2.00000 237 -3.4430 2.00000 238 -3.4367 2.00000 239 -3.4325 2.00000 240 -3.3444 2.00000 241 -3.3210 2.00000 242 -3.2977 2.00000 243 -3.2881 2.00000 244 -3.2726 2.00000 245 -3.2704 2.00000 246 -3.2607 2.00000 247 -3.2372 2.00000 248 -3.2135 2.00000 249 -3.1929 2.00000 250 -3.1691 2.00000 251 -3.1642 2.00000 252 -3.1471 2.00000 253 -3.1288 2.00000 254 -3.1091 2.00000 255 -3.0928 2.00000 256 -3.0496 2.00000 257 -3.0335 2.00000 258 -3.0301 2.00000 259 -2.9943 2.00000 260 -2.9745 2.00000 261 -2.9630 2.00000 262 -2.9597 2.00000 263 -2.9281 2.00000 264 -2.8997 2.00000 265 -2.8882 2.00000 266 -2.8195 2.00000 267 -2.7487 2.00000 268 -2.7419 2.00000 269 -2.7185 2.00000 270 -2.7083 2.00000 271 -2.7006 2.00000 272 -2.6796 2.00000 273 -2.6610 2.00000 274 -2.6225 2.00000 275 -2.5835 2.00000 276 -2.5298 2.00000 277 -2.5036 2.00000 278 -2.4990 2.00000 279 -2.3579 2.00019 280 -1.9288 2.00286 281 3.2096 -0.00000 282 3.4093 -0.00000 283 3.5314 -0.00000 284 3.5754 0.00000 285 4.0868 0.00000 286 4.1616 0.00000 287 4.5157 0.00000 288 4.6114 0.00000 289 4.6291 0.00000 290 4.6632 0.00000 291 4.8289 0.00000 292 4.9821 0.00000 293 5.0992 0.00000 294 5.1045 0.00000 295 5.3273 0.00000 296 5.3277 0.00000 297 5.5227 0.00000 298 5.5428 0.00000 299 5.5745 0.00000 300 5.6420 0.00000 301 5.7062 0.00000 302 5.7258 0.00000 303 5.7518 0.00000 304 5.8159 0.00000 305 5.8479 0.00000 306 5.9258 0.00000 307 6.0139 0.00000 308 6.0831 0.00000 309 6.1256 0.00000 310 6.1738 0.00000 311 6.2082 0.00000 312 6.2353 0.00000 313 6.2674 0.00000 314 6.3467 0.00000 315 6.4008 0.00000 316 6.4122 0.00000 317 6.4412 0.00000 318 6.4927 0.00000 319 6.5107 0.00000 320 6.5193 0.00000 321 6.5727 0.00000 322 6.6087 0.00000 323 6.6218 0.00000 324 6.6608 0.00000 325 6.6895 0.00000 326 6.7352 0.00000 327 6.7846 0.00000 328 6.8018 0.00000 329 6.8370 0.00000 330 6.8661 0.00000 331 6.8862 0.00000 332 6.9207 0.00000 333 6.9375 0.00000 334 6.9537 0.00000 335 7.0073 0.00000 336 7.0549 0.00000 337 7.0731 0.00000 338 7.1050 0.00000 339 7.1535 0.00000 k-point 4 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -22.1365 2.00000 2 -21.6365 2.00000 3 -21.5931 2.00000 4 -21.5621 2.00000 5 -21.5491 2.00000 6 -21.5068 2.00000 7 -21.4657 2.00000 8 -21.4612 2.00000 9 -21.4436 2.00000 10 -21.3681 2.00000 11 -21.3372 2.00000 12 -21.3007 2.00000 13 -21.2317 2.00000 14 -21.1825 2.00000 15 -21.1228 2.00000 16 -21.1156 2.00000 17 -20.9872 2.00000 18 -20.9632 2.00000 19 -20.9050 2.00000 20 -20.8295 2.00000 21 -20.8254 2.00000 22 -20.7307 2.00000 23 -20.7029 2.00000 24 -20.5956 2.00000 25 -20.5837 2.00000 26 -20.5643 2.00000 27 -20.4339 2.00000 28 -20.3946 2.00000 29 -20.3886 2.00000 30 -20.3480 2.00000 31 -20.2995 2.00000 32 -20.2630 2.00000 33 -20.1984 2.00000 34 -20.1530 2.00000 35 -20.1195 2.00000 36 -20.1094 2.00000 37 -20.0958 2.00000 38 -20.0914 2.00000 39 -20.0624 2.00000 40 -20.0441 2.00000 41 -20.0198 2.00000 42 -19.9582 2.00000 43 -19.9510 2.00000 44 -19.9266 2.00000 45 -19.8994 2.00000 46 -19.8791 2.00000 47 -19.8690 2.00000 48 -19.8458 2.00000 49 -19.8369 2.00000 50 -19.8170 2.00000 51 -19.8140 2.00000 52 -19.8060 2.00000 53 -19.7960 2.00000 54 -19.7805 2.00000 55 -19.7724 2.00000 56 -19.7684 2.00000 57 -19.7624 2.00000 58 -19.7525 2.00000 59 -19.7446 2.00000 60 -19.7326 2.00000 61 -19.7046 2.00000 62 -19.6879 2.00000 63 -19.6822 2.00000 64 -19.6789 2.00000 65 -19.6664 2.00000 66 -19.6598 2.00000 67 -19.6156 2.00000 68 -19.5482 2.00000 69 -19.3747 2.00000 70 -19.2319 2.00000 71 -11.2050 2.00000 72 -11.1059 2.00000 73 -11.0530 2.00000 74 -11.0050 2.00000 75 -10.9580 2.00000 76 -10.7776 2.00000 77 -10.7425 2.00000 78 -10.6916 2.00000 79 -10.5879 2.00000 80 -10.5475 2.00000 81 -10.3914 2.00000 82 -10.3559 2.00000 83 -10.2572 2.00000 84 -10.1925 2.00000 85 -9.9207 2.00000 86 -9.8587 2.00000 87 -9.7287 2.00000 88 -9.6281 2.00000 89 -9.4018 2.00000 90 -9.3598 2.00000 91 -9.3264 2.00000 92 -9.1485 2.00000 93 -9.0133 2.00000 94 -8.9979 2.00000 95 -8.9821 2.00000 96 -8.9029 2.00000 97 -8.8286 2.00000 98 -8.7678 2.00000 99 -8.6960 2.00000 100 -8.6866 2.00000 101 -8.6314 2.00000 102 -8.5276 2.00000 103 -8.5131 2.00000 104 -8.4985 2.00000 105 -8.4092 2.00000 106 -8.3778 2.00000 107 -8.3022 2.00000 108 -8.2341 2.00000 109 -8.1439 2.00000 110 -8.0459 2.00000 111 -8.0054 2.00000 112 -7.9905 2.00000 113 -7.9831 2.00000 114 -7.8897 2.00000 115 -7.8582 2.00000 116 -7.8340 2.00000 117 -7.8220 2.00000 118 -7.7859 2.00000 119 -7.7702 2.00000 120 -7.7479 2.00000 121 -7.7355 2.00000 122 -7.7080 2.00000 123 -7.6908 2.00000 124 -7.6494 2.00000 125 -7.6382 2.00000 126 -7.6043 2.00000 127 -7.5834 2.00000 128 -7.5803 2.00000 129 -7.5458 2.00000 130 -7.5117 2.00000 131 -7.4813 2.00000 132 -7.4661 2.00000 133 -7.4113 2.00000 134 -7.4076 2.00000 135 -7.3598 2.00000 136 -7.3402 2.00000 137 -7.2631 2.00000 138 -7.1270 2.00000 139 -6.8719 2.00000 140 -6.7899 2.00000 141 -6.6875 2.00000 142 -6.3565 2.00000 143 -5.8539 2.00000 144 -5.7892 2.00000 145 -5.6560 2.00000 146 -5.6435 2.00000 147 -5.6336 2.00000 148 -5.5872 2.00000 149 -5.5628 2.00000 150 -5.5030 2.00000 151 -5.4652 2.00000 152 -5.4581 2.00000 153 -5.4100 2.00000 154 -5.4028 2.00000 155 -5.3741 2.00000 156 -5.3688 2.00000 157 -5.3393 2.00000 158 -5.2750 2.00000 159 -5.2425 2.00000 160 -5.2363 2.00000 161 -5.2235 2.00000 162 -5.1952 2.00000 163 -5.1779 2.00000 164 -5.1454 2.00000 165 -5.1394 2.00000 166 -5.1232 2.00000 167 -5.0901 2.00000 168 -5.0688 2.00000 169 -5.0379 2.00000 170 -5.0303 2.00000 171 -4.9824 2.00000 172 -4.9649 2.00000 173 -4.9345 2.00000 174 -4.9130 2.00000 175 -4.8683 2.00000 176 -4.8552 2.00000 177 -4.8302 2.00000 178 -4.8132 2.00000 179 -4.7997 2.00000 180 -4.7890 2.00000 181 -4.7453 2.00000 182 -4.7435 2.00000 183 -4.7180 2.00000 184 -4.7104 2.00000 185 -4.6942 2.00000 186 -4.6477 2.00000 187 -4.6365 2.00000 188 -4.6172 2.00000 189 -4.6130 2.00000 190 -4.5445 2.00000 191 -4.5268 2.00000 192 -4.5007 2.00000 193 -4.4860 2.00000 194 -4.4490 2.00000 195 -4.3969 2.00000 196 -4.3784 2.00000 197 -4.3342 2.00000 198 -4.2951 2.00000 199 -4.2793 2.00000 200 -4.2671 2.00000 201 -4.2108 2.00000 202 -4.2038 2.00000 203 -4.1839 2.00000 204 -4.1653 2.00000 205 -4.1469 2.00000 206 -4.1295 2.00000 207 -4.1062 2.00000 208 -4.0906 2.00000 209 -4.0755 2.00000 210 -4.0478 2.00000 211 -4.0378 2.00000 212 -4.0169 2.00000 213 -3.9902 2.00000 214 -3.9674 2.00000 215 -3.9569 2.00000 216 -3.9399 2.00000 217 -3.9180 2.00000 218 -3.8980 2.00000 219 -3.8812 2.00000 220 -3.8595 2.00000 221 -3.8448 2.00000 222 -3.8369 2.00000 223 -3.8026 2.00000 224 -3.7957 2.00000 225 -3.7743 2.00000 226 -3.7561 2.00000 227 -3.7399 2.00000 228 -3.7032 2.00000 229 -3.6773 2.00000 230 -3.6660 2.00000 231 -3.6178 2.00000 232 -3.6053 2.00000 233 -3.5830 2.00000 234 -3.5314 2.00000 235 -3.5127 2.00000 236 -3.4900 2.00000 237 -3.4579 2.00000 238 -3.3949 2.00000 239 -3.3812 2.00000 240 -3.3778 2.00000 241 -3.3639 2.00000 242 -3.3342 2.00000 243 -3.3177 2.00000 244 -3.2719 2.00000 245 -3.2561 2.00000 246 -3.2410 2.00000 247 -3.2137 2.00000 248 -3.1558 2.00000 249 -3.1506 2.00000 250 -3.1408 2.00000 251 -3.1176 2.00000 252 -3.1051 2.00000 253 -3.0865 2.00000 254 -3.0647 2.00000 255 -3.0597 2.00000 256 -3.0442 2.00000 257 -3.0355 2.00000 258 -3.0173 2.00000 259 -2.9926 2.00000 260 -2.9832 2.00000 261 -2.9703 2.00000 262 -2.9383 2.00000 263 -2.9180 2.00000 264 -2.8907 2.00000 265 -2.8420 2.00000 266 -2.8307 2.00000 267 -2.8007 2.00000 268 -2.7872 2.00000 269 -2.7479 2.00000 270 -2.7140 2.00000 271 -2.6799 2.00000 272 -2.6567 2.00000 273 -2.6382 2.00000 274 -2.6228 2.00000 275 -2.5932 2.00000 276 -2.5909 2.00000 277 -2.5589 2.00000 278 -2.5411 2.00000 279 -2.3596 2.00018 280 -1.9254 1.99518 281 3.4128 -0.00000 282 3.7169 0.00000 283 3.8742 0.00000 284 3.9230 0.00000 285 3.9654 0.00000 286 3.9815 0.00000 287 4.2223 0.00000 288 4.2902 0.00000 289 4.5088 0.00000 290 4.5773 0.00000 291 4.6630 0.00000 292 4.6965 0.00000 293 4.9511 0.00000 294 5.0370 0.00000 295 5.1897 0.00000 296 5.2591 0.00000 297 5.3585 0.00000 298 5.3653 0.00000 299 5.4058 0.00000 300 5.4444 0.00000 301 5.5532 0.00000 302 5.7434 0.00000 303 5.8527 0.00000 304 5.9744 0.00000 305 6.0659 0.00000 306 6.1311 0.00000 307 6.1551 0.00000 308 6.2085 0.00000 309 6.2274 0.00000 310 6.2824 0.00000 311 6.3556 0.00000 312 6.3791 0.00000 313 6.4014 0.00000 314 6.4359 0.00000 315 6.4675 0.00000 316 6.4984 0.00000 317 6.5293 0.00000 318 6.5678 0.00000 319 6.5860 0.00000 320 6.6209 0.00000 321 6.6416 0.00000 322 6.6882 0.00000 323 6.7233 0.00000 324 6.7341 0.00000 325 6.7766 0.00000 326 6.8039 0.00000 327 6.8360 0.00000 328 6.8521 0.00000 329 6.8777 0.00000 330 6.9096 0.00000 331 6.9233 0.00000 332 6.9367 0.00000 333 6.9591 0.00000 334 6.9716 0.00000 335 6.9971 0.00000 336 7.0234 0.00000 337 7.0540 0.00000 338 7.0913 0.00000 339 7.1296 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 19.198 26.790 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002 26.790 37.389 -0.003 -0.001 -0.002 -0.005 -0.003 -0.003 -0.002 -0.003 4.281 -0.000 0.000 7.985 -0.000 0.000 -0.001 -0.001 -0.000 4.281 -0.000 -0.000 7.984 -0.000 -0.001 -0.002 0.000 -0.000 4.281 0.000 -0.000 7.985 -0.004 -0.005 7.985 -0.000 0.000 14.901 -0.001 0.000 -0.002 -0.003 -0.000 7.984 -0.000 -0.001 14.901 -0.001 -0.002 -0.003 0.000 -0.000 7.985 0.000 -0.001 14.901 total augmentation occupancy for first ion, spin component: 1 13.354 -7.076 0.199 0.010 0.072 -0.081 -0.006 -0.032 -7.076 3.880 -0.117 -0.005 -0.041 0.047 0.003 0.018 0.199 -0.117 5.978 0.058 -0.117 -1.968 -0.015 0.045 0.010 -0.005 0.058 6.439 0.020 -0.015 -2.147 -0.009 0.072 -0.041 -0.117 0.020 5.973 0.045 -0.009 -1.964 -0.081 0.047 -1.968 -0.015 0.045 0.667 0.005 -0.017 -0.006 0.003 -0.015 -2.147 -0.009 0.005 0.735 0.003 -0.032 0.018 0.045 -0.009 -1.964 -0.017 0.003 0.666 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 483.59719 483.59719 483.59719 Ewald 57463.68304 57421.12271-68860.75856 -9.73092 306.52669 -143.95103 Hartree 67562.01699 67189.21098-56725.51748 24.12725 301.93638 -32.67404 E(xc) -2611.10425 -2609.38017 -2610.74708 0.78551 -0.16996 -0.31962 Local ************************117698.37143 8.89212 -611.60323 133.39606 n-local -804.06008 -795.51963 -780.19308 -9.52674 -0.69254 -4.61501 augment 337.22823 331.37342 328.82077 -0.30387 0.34645 3.12035 Kinetic 10559.81090 10466.53478 10424.85059 -6.42074 4.62948 46.96176 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.1839617 -25.7797604 -41.5762217 7.8226139 0.9732747 1.9184665 in kB -11.6563631 -18.5676568 -29.9449260 5.6341722 0.7009930 1.3817595 external PRESSURE = -20.0563153 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.462E+01 0.109E+02 0.733E+02 -.416E+01 -.100E+02 -.731E+02 -.451E+00 -.733E+00 -.864E-01 -.323E-02 -.116E-01 -.280E-01 0.228E+01 0.773E+01 0.231E+03 -.243E+01 -.752E+01 -.231E+03 0.733E-01 -.273E+00 -.371E+00 0.672E-03 -.174E-02 -.194E-01 0.393E+02 0.562E+02 -.455E+03 -.393E+02 -.572E+02 0.456E+03 0.171E-01 0.116E+01 -.514E+00 0.150E-01 -.504E-01 0.142E+00 0.220E+01 -.922E+01 0.508E+03 -.253E+01 0.119E+02 -.509E+03 0.326E+00 -.269E+01 0.141E+01 0.225E-02 -.723E-03 -.399E-01 0.171E+02 -.501E+00 -.759E+02 -.145E+02 0.151E+01 0.766E+02 -.268E+01 -.577E+00 -.107E+01 -.567E-01 -.153E-01 -.596E-01 0.816E+01 0.284E+00 0.375E+03 -.797E+01 -.115E+00 -.375E+03 -.191E+00 -.155E+00 0.229E+00 0.129E-02 0.145E-02 -.236E-01 -.957E+01 0.561E+01 -.215E+03 0.331E+01 -.336E+01 0.216E+03 0.610E+01 -.270E+01 -.150E+01 0.894E-01 0.846E-01 0.374E-01 0.209E-01 0.137E+00 0.750E+02 -.130E+00 -.329E+00 -.747E+02 0.266E-02 -.409E-01 -.187E-01 0.994E-02 0.204E-01 -.354E-01 -.359E+00 0.569E+01 0.228E+03 0.261E+00 -.533E+01 -.227E+03 0.779E-01 -.351E+00 -.306E+00 0.313E-02 0.186E-02 -.179E-01 0.298E+02 -.570E+02 -.442E+03 -.305E+02 0.572E+02 0.443E+03 0.825E+00 -.622E-01 -.646E+00 0.246E-01 0.983E-02 0.901E-01 0.299E+01 -.144E+02 0.509E+03 -.323E+01 0.170E+02 -.511E+03 0.242E+00 -.262E+01 0.155E+01 0.441E-02 -.463E-02 -.425E-01 0.114E+02 0.221E+01 -.102E+03 -.108E+02 -.256E+01 0.102E+03 -.231E+00 0.219E+00 0.758E+00 -.566E-02 -.596E-02 -.636E-03 0.663E+01 -.219E+01 0.374E+03 -.656E+01 0.218E+01 -.374E+03 -.788E-01 -.297E-01 0.312E+00 0.701E-03 -.114E-02 -.226E-01 0.214E+01 0.126E+02 -.271E+03 -.135E+01 -.124E+02 0.272E+03 -.633E+00 -.172E+00 -.100E+01 0.391E-02 -.352E-01 0.122E-01 -.382E+01 -.166E+01 0.809E+02 0.388E+01 0.123E+01 -.812E+02 -.405E-01 0.393E+00 0.177E+00 0.318E-02 -.113E-02 -.150E-01 -.645E+01 0.635E+01 0.227E+03 0.644E+01 -.604E+01 -.227E+03 0.746E-01 -.327E+00 0.176E+00 -.168E-02 -.136E-03 -.171E-01 -.432E+02 0.924E+02 -.486E+03 0.403E+02 -.882E+02 0.484E+03 0.280E+01 -.421E+01 0.225E+01 -.999E-02 0.174E-01 0.710E-01 -.574E+01 -.442E+01 0.511E+03 0.535E+01 0.718E+01 -.512E+03 0.439E+00 -.277E+01 0.153E+01 -.419E-03 -.136E-03 -.392E-01 0.105E+01 -.162E+02 -.655E+02 -.172E+01 0.173E+02 0.653E+02 0.394E+00 -.340E+00 0.986E-01 0.208E-01 0.156E-01 -.619E-02 -.126E+01 0.701E+00 0.381E+03 0.130E+01 -.693E+00 -.380E+03 -.102E-01 0.256E-01 -.391E+00 -.160E-02 0.105E-02 -.231E-01 -.746E+01 -.219E+02 -.226E+03 0.104E+02 0.218E+02 0.225E+03 -.283E+01 0.434E-01 0.133E+01 -.233E-01 0.136E-01 0.452E-01 -.304E+01 -.839E+01 0.748E+02 0.285E+01 0.743E+01 -.743E+02 0.122E+00 0.898E+00 -.290E+00 -.132E-02 0.115E-03 -.872E-02 0.403E-01 0.454E+01 0.232E+03 0.326E+00 -.431E+01 -.232E+03 -.313E+00 -.198E+00 0.180E+00 -.742E-02 0.153E-02 -.201E-01 -.273E+02 -.749E+02 -.456E+03 0.238E+02 0.765E+02 0.461E+03 0.342E+01 -.152E+01 -.528E+01 -.274E-01 -.570E-01 0.115E+00 -.649E+01 -.673E+01 0.512E+03 0.595E+01 0.952E+01 -.513E+03 0.572E+00 -.278E+01 0.154E+01 -.553E-03 -.278E-02 -.413E-01 -.462E+01 0.233E+01 -.104E+03 0.344E+01 -.386E+01 0.102E+03 0.153E+01 0.854E+00 0.247E+01 0.736E-02 -.123E-01 -.431E-02 -.265E+01 -.645E+01 0.385E+03 0.244E+01 0.608E+01 -.385E+03 0.211E+00 0.380E+00 -.130E+00 -.213E-02 -.156E-02 -.221E-01 -.285E+02 0.197E+02 -.282E+03 0.251E+02 -.197E+02 0.281E+03 0.344E+01 0.570E-01 0.113E+01 -.663E-02 -.997E-02 0.269E-01 -.300E+02 0.232E+02 -.544E+03 0.334E+02 -.230E+02 0.542E+03 -.343E+01 -.191E+00 0.242E+01 -.541E-01 0.279E-01 0.113E+00 -.876E+01 0.626E+02 -.567E+03 0.587E+01 -.618E+02 0.564E+03 0.290E+01 -.617E+00 0.301E+01 0.375E-01 0.478E-01 0.142E+00 0.287E+02 -.206E+02 -.553E+03 -.229E+02 0.198E+02 0.557E+03 -.528E+01 0.523E+00 -.348E+01 0.146E+00 -.473E-01 0.244E+00 0.761E+02 -.479E+02 0.903E+03 -.960E+02 0.410E+02 -.928E+03 0.198E+02 0.690E+01 0.255E+02 0.279E-02 -.915E-02 -.818E-01 0.519E+02 -.258E+02 -.116E+03 -.623E+02 0.381E+02 0.129E+03 0.102E+02 -.122E+02 -.130E+02 -.989E-02 -.228E-01 -.279E-01 0.108E+03 0.541E+01 0.458E+03 -.132E+03 -.713E+01 -.457E+03 0.240E+02 0.175E+01 -.417E+00 0.561E-02 0.172E-03 -.315E-01 0.806E+02 0.998E+02 -.344E+03 -.885E+02 -.110E+03 0.326E+03 0.783E+01 0.103E+02 0.186E+02 0.416E-01 -.353E-01 0.532E-01 -.382E+02 0.794E+02 0.863E+03 0.317E+02 -.109E+03 -.848E+03 0.656E+01 0.291E+02 -.146E+02 0.483E-03 0.461E-02 -.699E-01 -.625E+02 -.282E+02 0.695E+02 0.809E+02 0.378E+02 -.783E+02 -.184E+02 -.973E+01 0.874E+01 -.102E-01 -.319E-01 -.776E-01 -.857E+02 0.659E+01 0.447E+03 0.107E+03 -.917E+01 -.447E+03 -.211E+02 0.247E+01 -.225E+00 -.168E-02 0.335E-02 -.312E-01 0.157E+02 -.231E+02 -.625E+03 -.557E+01 0.968E+01 0.643E+03 -.102E+02 0.133E+02 -.182E+02 0.575E-01 0.990E-01 0.176E+00 0.168E+02 0.975E+02 0.708E+03 -.205E+02 -.120E+03 -.712E+03 0.370E+01 0.230E+02 0.421E+01 0.661E-03 0.553E-02 -.434E-01 0.615E+02 -.527E+01 -.927E+02 -.758E+02 0.173E+01 0.770E+02 0.138E+02 0.288E+01 0.170E+02 0.837E-01 0.445E-01 -.397E-01 0.167E+02 -.937E+02 0.641E+03 -.184E+02 0.115E+03 -.636E+03 0.173E+01 -.212E+02 -.458E+01 0.264E-02 -.635E-04 -.446E-01 0.479E+02 -.786E+02 -.322E+03 -.532E+02 0.945E+02 0.339E+03 0.536E+01 -.160E+02 -.162E+02 -.248E-01 0.606E-01 0.259E-01 -.215E+02 0.973E+02 0.159E+03 0.283E+02 -.119E+03 -.150E+03 -.678E+01 0.217E+02 -.915E+01 0.244E-02 -.383E-02 -.341E-01 0.806E+02 0.905E+02 -.859E+03 -.839E+02 -.743E+02 0.889E+03 0.320E+01 -.162E+02 -.305E+02 -.304E-01 -.205E-01 0.140E+00 -.255E+02 -.454E+02 0.303E+03 0.320E+02 0.586E+02 -.313E+03 -.656E+01 -.132E+02 0.105E+02 -.316E-02 -.472E-02 -.272E-01 -.633E+02 0.119E+03 -.932E+03 0.674E+02 -.127E+03 0.954E+03 -.398E+01 0.751E+01 -.225E+02 -.614E-01 0.729E-01 0.146E+00 0.893E+02 -.471E+02 0.892E+03 -.116E+03 0.426E+02 -.912E+03 0.262E+02 0.447E+01 0.203E+02 0.114E-02 -.280E-02 -.713E-01 0.733E+02 -.446E+02 -.683E+02 -.888E+02 0.537E+02 0.777E+02 0.152E+02 -.898E+01 -.980E+01 -.316E-01 0.319E-01 -.464E-01 0.103E+03 -.310E+00 0.455E+03 -.127E+03 -.115E+01 -.455E+03 0.241E+02 0.154E+01 -.600E+00 0.628E-02 -.112E-02 -.291E-01 -.759E+02 -.530E+01 -.425E+03 0.947E+02 -.802E+01 0.412E+03 -.189E+02 0.133E+02 0.128E+02 0.227E-01 -.160E-02 0.767E-01 -.463E+02 0.852E+02 0.861E+03 0.404E+02 -.114E+03 -.845E+03 0.584E+01 0.288E+02 -.160E+02 0.101E-02 0.527E-02 -.725E-01 -.508E+02 -.415E+02 0.599E+02 0.653E+02 0.521E+02 -.707E+02 -.146E+02 -.105E+02 0.109E+02 0.312E-02 0.161E-01 -.123E-01 -.892E+02 0.381E+01 0.447E+03 0.111E+03 -.553E+01 -.446E+03 -.219E+02 0.167E+01 -.363E+00 -.320E-02 -.243E-02 -.304E-01 -.698E+02 0.748E+02 -.701E+03 0.901E+02 -.832E+02 0.717E+03 -.203E+02 0.846E+01 -.168E+02 0.261E-01 -.821E-01 0.820E-01 0.101E+02 0.949E+02 0.694E+03 -.123E+02 -.118E+03 -.696E+03 0.225E+01 0.232E+02 0.231E+01 -.817E-03 0.255E-02 -.438E-01 0.440E+02 0.261E+02 -.142E+03 -.552E+02 -.302E+02 0.125E+03 0.115E+02 0.434E+01 0.168E+02 0.177E-01 -.313E-01 0.862E-03 0.182E+02 -.984E+02 0.647E+03 -.199E+02 0.120E+03 -.643E+03 0.160E+01 -.211E+02 -.393E+01 0.391E-02 -.495E-02 -.458E-01 0.606E+02 0.504E+01 -.402E+03 -.727E+02 -.305E+01 0.419E+03 0.118E+02 -.189E+01 -.170E+02 -.727E-02 -.372E-01 0.164E-01 -.356E+02 0.769E+02 0.131E+03 0.450E+02 -.961E+02 -.118E+03 -.936E+01 0.192E+02 -.133E+02 0.187E-01 0.126E-01 -.421E-01 -.410E+02 -.394E+02 0.345E+03 0.518E+02 0.499E+02 -.361E+03 -.109E+02 -.104E+02 0.158E+02 -.549E-02 0.468E-02 -.351E-01 -.115E+03 -.721E+02 -.914E+03 0.125E+03 0.791E+02 0.936E+03 -.100E+02 -.677E+01 -.227E+02 -.125E+00 -.527E-01 0.193E+00 0.689E+02 -.475E+02 0.909E+03 -.903E+02 0.409E+02 -.934E+03 0.214E+02 0.663E+01 0.247E+02 -.116E-02 -.779E-02 -.738E-01 0.530E+02 -.183E+02 -.119E+03 -.661E+02 0.321E+02 0.134E+03 0.133E+02 -.138E+02 -.146E+02 0.173E-01 -.135E-01 -.262E-01 0.600E+02 0.410E+02 0.544E+03 -.762E+02 -.518E+02 -.556E+03 0.162E+02 0.109E+02 0.120E+02 0.430E-03 0.100E-02 -.293E-01 -.155E+02 0.113E+03 -.344E+03 0.542E+01 -.128E+03 0.325E+03 0.100E+02 0.149E+02 0.189E+02 0.540E-02 0.155E-01 0.726E-01 -.574E+02 0.824E+02 0.855E+03 0.541E+02 -.111E+03 -.839E+03 0.330E+01 0.289E+02 -.167E+02 -.227E-02 0.342E-02 -.658E-01 -.782E+02 -.451E+02 0.116E+03 0.963E+02 0.565E+02 -.129E+03 -.180E+02 -.115E+02 0.134E+02 0.277E-02 0.479E-02 -.163E-01 -.327E+02 0.437E+02 0.344E+03 0.398E+02 -.562E+02 -.329E+03 -.713E+01 0.123E+02 -.158E+02 -.549E-02 0.146E-02 -.346E-01 -.675E+02 -.107E+03 -.489E+03 0.770E+02 0.131E+03 0.483E+03 -.946E+01 -.241E+02 0.553E+01 -.570E-01 0.178E-01 0.127E+00 -.489E-01 0.701E+02 0.696E+03 0.473E+00 -.869E+02 -.699E+03 -.348E+00 0.168E+02 0.352E+01 0.613E-03 0.556E-02 -.441E-01 0.827E+01 0.624E+02 -.126E+03 -.124E+02 -.782E+02 0.112E+03 0.538E+01 0.154E+02 0.121E+02 -.758E-01 -.118E-02 0.152E-01 0.553E+01 -.823E+02 0.642E+03 -.834E+01 0.102E+03 -.637E+03 0.275E+01 -.197E+02 -.504E+01 -.294E-02 0.116E-02 -.434E-01 -.737E+01 -.146E+03 -.322E+03 0.172E+00 0.167E+03 0.336E+03 0.717E+01 -.211E+02 -.139E+02 0.843E-02 0.219E-01 0.396E-01 -.310E+02 0.590E+02 0.146E+03 0.362E+02 -.742E+02 -.134E+03 -.524E+01 0.152E+02 -.120E+02 -.430E-02 0.180E-02 -.217E-01 0.151E+02 0.210E+03 -.903E+03 -.216E+02 -.232E+03 0.918E+03 0.624E+01 0.223E+02 -.159E+02 0.163E-01 0.513E-01 0.126E+00 -.146E+02 -.616E+02 0.290E+03 0.180E+02 0.779E+02 -.299E+03 -.337E+01 -.163E+02 0.888E+01 0.233E-02 -.299E-02 -.255E-01 0.746E+02 0.127E+03 -.993E+03 -.864E+02 -.130E+03 0.102E+04 0.118E+02 0.349E+01 -.294E+02 0.519E-01 0.381E-01 0.178E+00 0.710E+02 -.473E+02 0.904E+03 -.932E+02 0.414E+02 -.928E+03 0.222E+02 0.591E+01 0.238E+02 0.452E-03 -.379E-02 -.663E-01 0.447E+02 -.581E+02 -.111E+03 -.559E+02 0.702E+02 0.126E+03 0.110E+02 -.121E+02 -.155E+02 0.108E-01 0.112E-01 -.395E-02 0.623E+02 0.447E+02 0.563E+03 -.782E+02 -.567E+02 -.577E+03 0.159E+02 0.120E+02 0.139E+02 -.156E-02 -.188E-03 -.298E-01 -.526E+01 0.547E+01 -.491E+03 0.573E+01 -.206E+02 0.481E+03 -.479E+00 0.152E+02 0.105E+02 -.163E-01 -.304E-01 0.881E-01 -.549E+02 0.820E+02 0.856E+03 0.505E+02 -.111E+03 -.840E+03 0.438E+01 0.289E+02 -.167E+02 -.113E-02 0.487E-02 -.671E-01 -.607E+02 -.367E+02 0.808E+02 0.758E+02 0.487E+02 -.937E+02 -.151E+02 -.119E+02 0.128E+02 -.583E-02 -.931E-02 -.485E-02 -.508E+02 0.348E+02 0.359E+03 0.614E+02 -.465E+02 -.345E+03 -.106E+02 0.117E+02 -.135E+02 -.285E-02 -.765E-03 -.299E-01 -.105E+03 0.608E+02 -.648E+03 0.123E+03 -.688E+02 0.655E+03 -.182E+02 0.791E+01 -.770E+01 -.222E-01 -.793E-02 0.701E-01 0.445E+01 0.491E+02 0.702E+03 -.451E+01 -.641E+02 -.705E+03 0.144E+00 0.150E+02 0.372E+01 0.161E-02 -.276E-03 -.464E-01 0.462E+02 0.623E+02 -.182E+03 -.601E+02 -.756E+02 0.166E+03 0.131E+02 0.136E+02 0.174E+02 -.697E-02 -.408E-02 0.113E-01 0.121E+01 -.921E+02 0.655E+03 -.337E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.405E+01 -.380E-02 -.404E-02 -.449E-01 0.261E+02 0.150E+02 -.389E+03 -.365E+02 -.847E+01 0.401E+03 0.102E+02 -.647E+01 -.123E+02 0.306E-02 -.209E-01 0.259E-01 -.361E+02 0.228E+02 0.127E+03 0.458E+02 -.302E+02 -.113E+03 -.972E+01 0.742E+01 -.145E+02 -.137E-01 0.366E-02 -.196E-01 0.500E+02 -.112E+03 -.644E+03 -.672E+02 0.113E+03 0.624E+03 0.175E+02 -.717E+00 0.190E+02 0.112E-01 -.105E+00 0.273E+00 -.234E+02 -.527E+02 0.302E+03 0.290E+02 0.658E+02 -.313E+03 -.567E+01 -.131E+02 0.112E+02 0.367E-03 -.295E-02 -.181E-01 0.517E+02 -.140E+03 -.817E+03 -.257E+02 0.127E+03 0.811E+03 -.260E+02 0.126E+02 0.493E+01 0.695E-01 -.456E-01 0.172E+00 0.571E+02 0.101E+03 -.911E+03 -.649E+02 -.104E+03 0.923E+03 0.771E+01 0.294E+01 -.124E+02 0.140E+00 0.141E+00 0.243E+00 0.778E+00 -.774E+01 -.496E+03 -.211E+02 0.326E+02 0.488E+03 0.203E+02 -.249E+02 0.787E+01 0.866E-01 0.630E-01 0.137E+00 -.904E+02 -.171E+03 -.942E+03 0.119E+03 0.165E+03 0.968E+03 -.285E+02 0.609E+01 -.265E+02 -.349E-01 -.974E-01 0.121E+00 -.101E+03 0.704E+01 -.922E+03 0.123E+03 0.239E+02 0.933E+03 -.219E+02 -.310E+02 -.106E+02 -.360E-01 0.420E-01 0.139E+00 0.895E+02 -.151E+03 -.694E+03 -.102E+03 0.175E+03 0.669E+03 0.119E+02 -.233E+02 0.257E+02 0.735E-02 -.102E-01 0.102E+00 -.105E+03 0.949E+02 -.909E+03 0.965E+02 -.127E+03 0.927E+03 0.858E+01 0.322E+02 -.181E+02 -.408E-01 0.147E-01 0.894E-02 0.152E+03 -.130E+03 -.865E+03 -.183E+03 0.144E+03 0.849E+03 0.304E+02 -.140E+02 0.158E+02 0.158E+00 -.117E+00 0.643E-01 -.121E+02 -.495E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.535E+00 0.623E-03 0.520E-03 -.131E-01 -.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.783E-03 -.109E-02 -.137E-01 -.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.128E+00 0.278E-04 0.325E-03 -.124E-01 -.432E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.894E-03 -.457E-03 -.140E-01 -.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 -.510E-03 -.935E-03 -.124E-01 -.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.700E-03 -.115E-02 -.131E-01 -.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.328E+00 -.598E-03 -.938E-03 -.116E-01 -.417E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.621E-03 -.379E-03 -.132E-01 -.301E+02 0.427E+02 -.297E+02 0.353E+02 -.461E+02 0.254E+02 -.538E+01 0.348E+01 0.435E+01 0.200E-01 -.249E-02 0.509E-02 0.467E+02 0.545E+02 -.943E+02 -.526E+02 -.592E+02 0.909E+02 0.585E+01 0.466E+01 0.342E+01 -.137E-01 -.114E-01 0.111E-01 0.488E+02 -.753E+02 -.144E+03 -.537E+02 0.816E+02 0.143E+03 0.506E+01 -.636E+01 0.642E+00 0.433E-03 -.125E-01 0.201E-01 -.251E+02 0.750E+02 -.160E+03 0.275E+02 -.827E+02 0.161E+03 -.237E+01 0.775E+01 -.347E+00 -.373E-02 0.964E-02 0.257E-01 0.289E+02 -.431E+01 -.197E+03 -.332E+02 0.177E+01 0.203E+03 0.431E+01 0.254E+01 -.646E+01 -.188E-02 -.282E-02 0.182E-01 -.795E+02 -.496E+02 -.152E+03 0.861E+02 0.546E+02 0.152E+03 -.649E+01 -.497E+01 -.384E+00 -.123E+00 -.970E-01 0.553E-02 -.113E+02 -.148E+02 -.198E+03 0.145E+02 0.146E+02 0.206E+03 -.285E+01 0.339E-01 -.819E+01 0.193E-01 -.207E-01 -.402E-01 0.493E+02 -.679E+02 -.203E+03 -.520E+02 0.720E+02 0.211E+03 0.244E+01 -.383E+01 -.734E+01 0.180E-01 -.164E-01 0.234E-01 ----------------------------------------------------------------------------------------------- -.991E+02 -.784E+02 0.554E+02 0.412E-12 -.114E-12 0.284E-12 0.988E+02 0.787E+02 -.571E+02 0.323E+00 -.195E+00 0.179E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.20464 1.27146 9.04671 0.002716 0.101252 0.169457 3.59852 1.21201 7.19910 -0.069278 -0.056304 0.031278 2.95840 0.87335 14.28200 0.076495 0.104981 -0.265634 0.93550 3.87752 3.50982 -0.001521 -0.036698 0.059563 0.86725 3.72603 10.84013 -0.080286 0.413936 -0.408864 3.38170 3.61775 5.35951 -0.005165 0.016221 0.010040 3.33655 3.41346 12.58710 -0.073341 -0.365956 -0.184952 1.21249 6.15458 8.95201 -0.096854 -0.212795 0.287613 3.65594 6.08705 7.18763 -0.017498 0.008663 0.136962 3.10271 5.80275 14.39879 0.111910 0.153422 0.119749 1.06302 8.73520 3.43736 0.003097 -0.000998 0.053335 0.81718 8.54004 10.86348 0.335537 -0.134894 0.059560 3.46113 8.49872 5.35635 -0.012830 -0.036049 0.008961 3.32539 8.19744 12.62780 0.165238 0.061241 0.013140 6.04509 1.69179 9.06343 0.025873 -0.036215 -0.111519 8.42924 0.96791 7.22369 0.069579 -0.022353 -0.005920 7.90582 1.20259 14.46140 -0.101487 0.056497 0.149928 5.77098 3.59982 3.48316 0.047942 -0.012965 0.082253 5.80366 4.14238 10.80307 -0.258387 0.817944 -0.130556 8.20936 3.39079 5.37960 0.029074 0.034506 0.009737 8.12416 3.44561 12.56126 0.059380 -0.010135 -0.002028 6.11699 6.61877 9.02632 -0.069879 -0.064810 0.204915 8.49158 5.89577 7.15046 0.045717 0.031245 0.109377 7.90544 6.40472 15.30306 -0.095866 0.035243 0.302082 5.84218 8.47711 3.46119 0.040714 0.002049 0.089527 5.70641 9.01642 10.85556 0.361559 -0.688552 0.704351 8.30775 8.28976 5.30811 -0.000679 0.009924 -0.010037 8.14794 8.33548 12.77438 0.013813 0.079942 0.163571 9.38808 3.77630 15.24731 -0.068596 0.081357 0.004538 5.26206 2.19445 15.28030 0.041709 0.181355 0.130469 5.77361 4.92675 16.84693 0.637475 -0.359402 0.463144 0.65333 0.17188 2.42458 -0.011354 -0.008683 -0.011879 0.74994 0.30361 10.27605 -0.115435 0.002254 -0.093700 2.89341 2.36961 6.29161 0.000379 0.031195 -0.010002 2.95835 1.84439 12.95680 -0.001834 -0.037292 0.064093 1.46045 2.64167 2.52413 0.008073 0.027054 -0.019032 1.47769 2.71859 9.72552 -0.027505 -0.170015 -0.123261 4.03057 4.79419 6.27937 0.018971 -0.096644 -0.050220 3.46190 4.29912 13.94648 -0.070909 -0.046238 -0.002810 4.48867 3.03385 4.31613 0.042584 -0.020609 -0.034564 4.32554 3.67707 11.26406 -0.438809 -0.612700 1.250519 2.12600 4.26732 4.55778 -0.056555 0.022343 -0.024241 1.89140 3.96726 12.04251 -0.004424 0.026498 -0.052390 2.56083 0.70821 8.35057 0.044301 -0.006262 -0.059491 1.47506 0.70917 14.92747 -0.119243 0.038328 0.119379 0.09234 1.43359 7.87808 -0.050302 0.017922 -0.071245 8.73256 2.25476 15.42349 0.049620 -0.073124 -0.018691 0.45069 5.09392 2.57366 -0.008410 0.000607 -0.006115 0.64666 5.15975 10.10701 -0.237874 0.166166 -0.456195 2.96019 7.25541 6.28748 -0.017074 0.071244 -0.053673 3.66224 6.71777 13.16945 -0.088861 -0.037094 -0.152433 1.57142 7.45479 2.50207 0.004657 -0.017604 -0.014704 1.35941 7.60751 9.65855 -0.034275 0.104515 0.000437 4.06550 9.69238 6.28906 0.021101 -0.052575 -0.024107 3.64265 9.20902 13.85978 0.008559 -0.034325 -0.019120 4.59993 7.91068 4.35144 0.034512 0.001907 -0.019038 4.24174 8.50351 11.33393 0.347007 0.175947 -0.374826 2.23129 9.13437 4.50555 -0.042154 0.023728 -0.018363 1.78093 8.43239 12.17761 -0.216910 0.065945 -0.122919 2.65578 5.64968 8.40041 0.065303 0.026145 -0.105951 0.23574 6.28246 7.66394 -0.029315 0.058802 -0.107732 8.97727 5.24817 15.90053 0.040314 0.232360 -0.033585 5.39286 9.64919 2.45196 0.006732 -0.013593 -0.024235 5.56414 0.80571 10.34677 0.102054 -0.044098 0.204726 7.92117 1.92295 6.01240 -0.027724 0.044646 -0.003811 7.62097 1.95572 13.03063 -0.032210 0.057583 -0.068346 6.29447 2.33133 2.54012 -0.013228 0.010065 -0.016352 6.37552 3.18754 9.61375 0.075390 -0.083640 0.134590 8.52188 4.35878 6.64657 -0.008343 -0.110489 -0.080356 8.94687 4.18359 13.72814 0.005152 -0.014184 -0.004114 9.45771 3.23266 4.35854 0.076101 -0.025821 -0.043632 9.17844 3.20512 11.41567 1.133608 -0.321220 -1.808403 6.93539 3.97313 4.56129 -0.067453 0.017069 -0.029506 6.83897 4.25833 12.05512 -0.023511 0.027317 -0.049276 7.34988 0.97375 8.43341 -0.065155 0.018306 0.028344 6.49299 1.04379 15.29708 -0.165461 0.082941 -0.014303 4.90850 1.83569 7.92020 0.041942 0.005657 0.033186 3.83210 1.45823 15.53706 0.049572 0.070935 -0.024812 5.35614 4.78866 2.48025 -0.009533 0.011027 -0.045646 5.68422 5.66589 10.26642 -0.174900 0.081980 -0.380860 8.00619 6.80270 5.89388 -0.030818 0.057891 -0.042000 8.05101 6.99395 13.74356 -0.026900 -0.020864 0.128821 6.33458 7.19421 2.52223 0.006531 0.002180 -0.017981 6.27448 8.11851 9.63065 0.001412 0.097531 -0.107493 8.62408 9.22829 6.60010 0.009972 -0.050480 -0.027933 8.59978 9.53809 13.92440 -0.035507 -0.126049 -0.047048 9.55504 8.15649 4.28762 0.080826 -0.022445 -0.029374 9.08290 8.09782 11.38952 -0.858203 0.260809 1.916618 7.03777 8.88650 4.49301 -0.082185 0.046697 -0.048066 6.71521 8.84151 12.16958 -0.154637 0.050725 -0.152423 7.51958 6.08489 8.43223 0.001051 -0.013592 -0.057245 6.44572 5.70997 15.55129 0.252552 0.183824 -0.207992 5.02470 6.66391 7.83341 -0.025334 0.017491 -0.095424 3.94836 5.94989 15.78877 0.086607 -0.264688 -0.576491 5.33090 3.42597 16.32895 0.040545 -0.226919 -0.122438 5.27580 2.68709 13.69402 0.063754 -0.050425 0.205138 8.10932 7.62402 16.39681 0.007085 0.069265 -0.188555 1.17085 3.57530 15.76041 0.037674 0.035101 -0.015925 1.57967 6.31981 14.64941 -0.243134 0.050613 -0.038378 6.99633 4.52762 17.95199 -0.099643 0.104509 -0.395762 4.76896 5.72265 17.92074 -0.324558 0.027843 -0.343598 0.96103 1.11568 2.52083 0.002209 -0.015999 -0.006610 1.90207 2.92574 1.70741 0.008313 -0.015413 0.002415 0.89076 5.98822 2.57460 0.007867 0.003961 -0.000297 2.00258 7.70348 1.66802 0.000481 -0.009779 0.019059 5.72800 0.84158 2.53904 0.005579 -0.010967 -0.021246 6.67070 2.59686 1.68494 0.005837 -0.010697 0.004579 5.73064 5.71084 2.54542 0.015172 0.015118 -0.000343 6.72419 7.44694 1.66909 0.011240 -0.015752 0.013870 5.97125 2.23071 13.16480 -0.087374 0.061480 0.045064 0.79610 0.15669 14.49864 -0.079536 -0.052133 -0.032508 7.49143 8.37250 16.29197 0.140813 -0.084596 0.084596 1.43590 2.63156 15.78828 0.008122 0.035606 0.006533 1.08562 5.99919 15.42778 0.022944 -0.000860 -0.034057 7.75445 5.13850 17.98000 0.004625 -0.079010 -0.026117 5.10318 5.70773 18.82141 0.357759 -0.135518 0.474766 3.64633 6.39035 16.59102 -0.264472 0.239608 0.328473 ----------------------------------------------------------------------------------- total drift: 0.019984 0.009467 0.049601 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.3623448271 eV energy without entropy= -846.3740811124 energy(sigma->0) = -846.36625692 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.989 0.506 2.126 4 0.627 0.983 0.503 2.113 5 0.623 0.995 0.529 2.147 6 0.619 0.975 0.509 2.103 7 0.606 0.930 0.475 2.011 8 0.620 0.983 0.518 2.120 9 0.619 0.978 0.513 2.111 10 0.631 0.996 0.512 2.140 11 0.627 0.983 0.505 2.115 12 0.620 0.981 0.515 2.116 13 0.619 0.975 0.508 2.102 14 0.627 0.998 0.528 2.153 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.950 0.475 2.045 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 1.033 0.559 2.228 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.616 0.926 0.452 1.995 25 0.629 0.983 0.500 2.112 26 0.615 0.964 0.501 2.080 27 0.617 0.981 0.518 2.116 28 0.598 0.886 0.428 1.912 29 0.623 0.960 0.478 2.061 30 0.620 0.956 0.478 2.055 31 0.607 0.911 0.443 1.962 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.236 2.983 0.006 4.224 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.240 38 1.233 2.996 0.005 4.234 39 1.238 3.005 0.006 4.249 40 1.235 2.990 0.006 4.230 41 1.234 2.978 0.005 4.217 42 1.234 2.991 0.005 4.230 43 1.237 3.010 0.006 4.253 44 1.235 2.991 0.006 4.232 45 1.239 2.976 0.010 4.225 46 1.230 3.005 0.005 4.240 47 1.237 2.964 0.006 4.206 48 1.239 2.972 0.009 4.220 49 1.232 3.002 0.005 4.239 50 1.235 2.988 0.006 4.228 51 1.238 2.994 0.006 4.238 52 1.238 2.971 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 2.990 0.007 4.237 56 1.235 2.991 0.006 4.231 57 1.232 3.004 0.005 4.242 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 4.231 61 1.233 3.001 0.005 4.240 62 1.240 2.952 0.006 4.198 63 1.239 2.971 0.009 4.219 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.237 66 1.243 2.990 0.007 4.239 67 1.238 2.973 0.010 4.220 68 1.236 2.989 0.006 4.231 69 1.233 3.002 0.005 4.240 70 1.242 2.997 0.007 4.246 71 1.230 3.006 0.005 4.240 72 1.233 3.023 0.006 4.261 73 1.232 2.996 0.005 4.233 74 1.238 2.999 0.006 4.243 75 1.232 3.005 0.005 4.242 76 1.240 2.949 0.006 4.195 77 1.231 3.005 0.005 4.241 78 1.243 2.972 0.007 4.223 79 1.239 2.973 0.009 4.220 80 1.234 3.001 0.006 4.241 81 1.235 2.994 0.006 4.235 82 1.228 2.961 0.004 4.193 83 1.238 2.972 0.010 4.220 84 1.233 2.999 0.006 4.238 85 1.232 2.999 0.005 4.236 86 1.233 2.945 0.005 4.183 87 1.229 3.009 0.004 4.242 88 1.238 2.956 0.006 4.199 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.214 91 1.231 3.008 0.005 4.244 92 1.239 2.972 0.006 4.217 93 1.231 3.007 0.005 4.243 94 1.239 2.996 0.010 4.244 95 1.227 2.992 0.004 4.223 96 1.246 2.976 0.010 4.233 97 1.245 2.946 0.011 4.202 98 1.245 2.957 0.011 4.213 99 1.242 2.965 0.010 4.218 100 1.244 2.928 0.010 4.182 101 1.246 2.955 0.011 4.212 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.153 111 0.149 0.006 0.000 0.155 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.156 115 0.154 0.006 0.000 0.160 116 0.158 0.006 0.000 0.164 117 0.151 0.006 0.000 0.158 -------------------------------------------------- tot 108.12 239.27 16.08 363.46 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): 1015.600 User time (sec): 836.738 System time (sec): 178.862 Elapsed time (sec): 1016.001 Maximum memory used (kb): 942920. Average memory used (kb): N/A Minor page faults: 310747 Major page faults: 0 Voluntary context switches: 20950