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 2025.06.30 23:12:48 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 0.126 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.372 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.303 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.64 4 0.099 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.092 0.381 0.462- 43 1.59 37 1.62 49 1.63 72 1.63 6 0.350 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.343 0.347 0.536- 43 1.64 39 1.64 35 1.65 41 1.67 8 0.127 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.378 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.327 0.592 0.617- 39 1.62 51 1.65 99 1.65 94 1.69 11 0.112 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.087 0.875 0.463- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.344 0.840 0.539- 57 1.62 51 1.62 55 1.63 59 1.63 15 0.623 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.868 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.814 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.595 0.368 0.148- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.598 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63 20 0.845 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.837 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.874 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.819 0.657 0.651- 92 1.63 97 1.63 82 1.66 62 1.68 25 0.602 0.868 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.588 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.840 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71 29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68 30 0.543 0.214 0.649- 78 1.62 95 1.62 96 1.65 76 1.66 31 0.573 0.509 0.701- 95 1.66 92 1.66 100 1.74 94 1.84 32 0.070 0.016 0.103- 102 1.00 11 1.61 33 0.080 0.030 0.438- 12 1.62 1 1.63 34 0.300 0.242 0.268- 2 1.63 6 1.63 35 0.302 0.187 0.552- 3 1.64 7 1.65 36 0.153 0.270 0.108- 103 0.97 4 1.67 37 0.154 0.277 0.415- 1 1.62 5 1.62 38 0.416 0.490 0.268- 9 1.62 6 1.63 39 0.357 0.438 0.595- 10 1.62 7 1.64 40 0.463 0.310 0.184- 6 1.63 18 1.63 41 0.447 0.376 0.481- 19 1.62 7 1.67 42 0.221 0.436 0.194- 6 1.63 4 1.63 43 0.196 0.407 0.514- 5 1.59 7 1.64 44 0.266 0.071 0.356- 1 1.63 2 1.63 45 0.152 0.071 0.638- 111 0.98 3 1.63 46 0.012 0.146 0.336- 16 1.62 1 1.62 47 0.897 0.230 0.658- 17 1.65 29 1.68 48 0.049 0.521 0.110- 104 1.00 4 1.61 49 0.069 0.528 0.431- 5 1.63 8 1.63 50 0.307 0.743 0.268- 9 1.63 13 1.63 51 0.377 0.687 0.563- 14 1.62 10 1.65 52 0.164 0.763 0.107- 105 0.97 11 1.67 53 0.142 0.779 0.412- 12 1.62 8 1.62 54 0.420 0.993 0.268- 2 1.63 13 1.63 55 0.375 0.944 0.591- 3 1.62 14 1.63 56 0.475 0.810 0.186- 13 1.63 25 1.63 57 0.438 0.871 0.484- 14 1.62 26 1.62 58 0.232 0.936 0.192- 13 1.62 11 1.63 59 0.185 0.865 0.520- 12 1.63 14 1.63 60 0.275 0.578 0.358- 8 1.63 9 1.63 61 0.027 0.643 0.327- 23 1.62 8 1.62 62 0.924 0.538 0.679- 29 1.67 24 1.68 63 0.556 0.989 0.104- 106 1.00 25 1.61 64 0.574 0.081 0.441- 26 1.62 15 1.63 65 0.816 0.196 0.256- 16 1.62 20 1.62 66 0.784 0.200 0.556- 21 1.64 17 1.64 67 0.649 0.238 0.108- 107 0.97 18 1.67 68 0.657 0.326 0.410- 15 1.63 19 1.63 69 0.877 0.446 0.283- 23 1.62 20 1.62 70 0.921 0.428 0.586- 21 1.61 29 1.63 71 0.973 0.330 0.186- 20 1.62 4 1.62 72 0.945 0.327 0.487- 21 1.57 5 1.63 73 0.714 0.406 0.194- 20 1.62 18 1.63 74 0.704 0.436 0.515- 21 1.60 19 1.63 75 0.757 0.098 0.360- 15 1.62 16 1.62 76 0.668 0.098 0.651- 17 1.65 30 1.66 77 0.506 0.187 0.338- 15 1.62 2 1.62 78 0.393 0.150 0.662- 30 1.62 3 1.64 79 0.552 0.490 0.106- 108 1.00 18 1.61 80 0.586 0.580 0.438- 19 1.62 22 1.62 81 0.824 0.697 0.251- 23 1.62 27 1.63 82 0.835 0.718 0.585- 28 1.65 24 1.66 83 0.653 0.737 0.107- 109 0.97 25 1.66 84 0.647 0.832 0.411- 26 1.62 22 1.62 85 0.888 0.945 0.282- 16 1.62 27 1.63 86 0.886 0.978 0.594- 17 1.66 28 1.71 87 0.983 0.835 0.183- 27 1.62 11 1.62 88 0.935 0.829 0.486- 12 1.63 28 1.68 89 0.725 0.910 0.192- 27 1.62 25 1.63 90 0.691 0.907 0.519- 28 1.64 26 1.66 91 0.774 0.623 0.360- 22 1.61 23 1.62 92 0.671 0.578 0.651- 24 1.63 31 1.66 93 0.518 0.682 0.334- 22 1.62 9 1.62 94 0.416 0.598 0.679- 10 1.69 31 1.84 95 0.567 0.339 0.694- 30 1.62 31 1.66 96 0.542 0.269 0.583- 110 0.98 30 1.65 97 0.829 0.779 0.699- 112 0.97 24 1.63 98 0.121 0.366 0.673- 113 0.98 29 1.62 99 0.168 0.645 0.627- 114 0.98 10 1.65 100 0.670 0.499 0.764- 115 0.99 31 1.74 101 0.412 0.657 0.783- 116 1.04 117 1.07 102 0.101 0.113 0.107- 32 1.00 103 0.198 0.299 0.073- 36 0.97 104 0.094 0.613 0.110- 48 1.00 105 0.208 0.789 0.071- 52 0.97 106 0.591 0.085 0.108- 63 1.00 107 0.687 0.265 0.072- 67 0.97 108 0.591 0.585 0.108- 79 1.00 109 0.693 0.763 0.071- 83 0.97 110 0.615 0.227 0.560- 96 0.98 111 0.082 0.014 0.619- 45 0.98 112 0.768 0.857 0.695- 97 0.97 113 0.149 0.270 0.675- 98 0.98 114 0.121 0.613 0.661- 99 0.98 115 0.767 0.525 0.770- 100 0.99 116 0.493 0.610 0.803- 101 1.04 117 0.371 0.682 0.742- 101 1.07 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.126375450 0.128919810 0.385945400 0.372044600 0.122818360 0.307081140 0.303138370 0.088388560 0.608949120 0.098754660 0.396363280 0.149605890 0.091750500 0.380817380 0.462496790 0.349793920 0.369705280 0.228559080 0.343342560 0.346852310 0.536364630 0.127180760 0.630044270 0.381903530 0.377937440 0.623114260 0.306591650 0.327241470 0.592192630 0.617313430 0.111841320 0.894877960 0.146512900 0.086612610 0.874849490 0.463493530 0.357945350 0.870609010 0.228424420 0.343783820 0.839800250 0.538971160 0.623120740 0.172055220 0.386659330 0.867791580 0.097768140 0.308130770 0.813805790 0.121373990 0.616708900 0.594991240 0.367865590 0.148467950 0.598344300 0.423545010 0.460915150 0.845226950 0.346413570 0.229416780 0.836634480 0.352817640 0.535894250 0.630499440 0.677681050 0.385075330 0.874189030 0.603484920 0.305004830 0.818669230 0.656842760 0.651055240 0.602297830 0.868391200 0.147530340 0.588364490 0.923737220 0.463155620 0.855324540 0.849165190 0.226365170 0.839582520 0.855655890 0.544633900 0.965162150 0.386814900 0.650740520 0.543304470 0.213638660 0.649375500 0.572972880 0.508684970 0.701402710 0.069797280 0.016076620 0.103283030 0.079711850 0.029595340 0.438419330 0.299683470 0.241616580 0.268345370 0.301781110 0.186862050 0.552249580 0.152627170 0.269535860 0.107532220 0.154396910 0.277429470 0.414920370 0.416383490 0.490435990 0.267822790 0.357246820 0.437699780 0.594831040 0.463395240 0.309782700 0.184022700 0.446654460 0.375793310 0.480591990 0.220928500 0.436366630 0.194337700 0.196404030 0.406747650 0.513605010 0.265553040 0.071117070 0.356231120 0.151689540 0.071147170 0.637500050 0.012226590 0.145558030 0.336063180 0.896663560 0.230027430 0.658270000 0.049001660 0.521195200 0.109646240 0.069113070 0.527951150 0.431203830 0.306536350 0.743015770 0.268168910 0.377231610 0.687287850 0.562897810 0.164015340 0.763477170 0.106590760 0.142258330 0.779149460 0.412061900 0.419967880 0.993107300 0.268236470 0.375458230 0.944232880 0.591469650 0.474812960 0.810262580 0.185530300 0.438054170 0.871101010 0.483574700 0.231734160 0.935842340 0.192108360 0.184991030 0.864618510 0.519579390 0.275296870 0.578229810 0.358358600 0.026943220 0.643167600 0.326922520 0.923833050 0.538351050 0.678955970 0.556186430 0.988675300 0.104451720 0.573763750 0.081122520 0.441438260 0.815651800 0.195778470 0.256427260 0.783989710 0.200424360 0.556003820 0.648713400 0.237688230 0.108214840 0.657030600 0.325555300 0.410149520 0.877298620 0.445752450 0.283496540 0.920881440 0.428069390 0.585875720 0.973337730 0.330186080 0.185833320 0.944677150 0.327359510 0.487063690 0.714486690 0.406175750 0.194487420 0.704122180 0.435788240 0.514521520 0.757023620 0.098367930 0.359767150 0.668168590 0.097638990 0.650907350 0.506479600 0.186823210 0.337860890 0.393244520 0.150003810 0.662282140 0.552418840 0.489868350 0.105659010 0.586087660 0.579892960 0.438008160 0.824376510 0.696557110 0.251368310 0.834613830 0.718191000 0.585419340 0.652829290 0.736735910 0.107450990 0.646662320 0.831590890 0.410870700 0.887787000 0.945480190 0.281512970 0.886393490 0.977828950 0.593566440 0.983325480 0.835488210 0.182805940 0.934873140 0.829467640 0.485947470 0.724993590 0.910405040 0.191573100 0.691482450 0.906699930 0.519218770 0.774439330 0.622893030 0.359716800 0.671353860 0.578469040 0.651250250 0.518404930 0.682313640 0.334156250 0.415883250 0.597751610 0.679102010 0.566991220 0.339228900 0.693797120 0.541675410 0.268541840 0.582932620 0.828721840 0.778893990 0.698658850 0.121127590 0.366140710 0.673413110 0.167869430 0.645375240 0.626643800 0.669905670 0.498677920 0.763575910 0.411619470 0.656729760 0.783108710 0.101375550 0.112933270 0.107391510 0.197948590 0.298688750 0.072670920 0.094163750 0.612972430 0.109686470 0.208262540 0.788998900 0.070989570 0.590580280 0.084804050 0.108168820 0.687323740 0.264937060 0.071711790 0.590850590 0.584506350 0.108440830 0.692812450 0.762671120 0.071035100 0.614761660 0.227369010 0.559797510 0.081859270 0.014143280 0.619166530 0.767704810 0.857099180 0.694716300 0.148686740 0.269681620 0.674987550 0.120511970 0.612587610 0.660892620 0.766790060 0.525234850 0.770111790 0.493483790 0.609587660 0.803419410 0.370819400 0.682225500 0.741823340 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) 0.12637545 0.12891981 0.38594540 0.37204460 0.12281836 0.30708114 0.30313837 0.08838856 0.60894912 0.09875466 0.39636328 0.14960589 0.09175050 0.38081738 0.46249679 0.34979392 0.36970528 0.22855908 0.34334256 0.34685231 0.53636463 0.12718076 0.63004427 0.38190353 0.37793744 0.62311426 0.30659165 0.32724147 0.59219263 0.61731343 0.11184132 0.89487796 0.14651290 0.08661261 0.87484949 0.46349353 0.35794535 0.87060901 0.22842442 0.34378382 0.83980025 0.53897116 0.62312074 0.17205522 0.38665933 0.86779158 0.09776814 0.30813077 0.81380579 0.12137399 0.61670890 0.59499124 0.36786559 0.14846795 0.59834430 0.42354501 0.46091515 0.84522695 0.34641357 0.22941678 0.83663448 0.35281764 0.53589425 0.63049944 0.67768105 0.38507533 0.87418903 0.60348492 0.30500483 0.81866923 0.65684276 0.65105524 0.60229783 0.86839120 0.14753034 0.58836449 0.92373722 0.46315562 0.85532454 0.84916519 0.22636517 0.83958252 0.85565589 0.54463390 0.96516215 0.38681490 0.65074052 0.54330447 0.21363866 0.64937550 0.57297288 0.50868497 0.70140271 0.06979728 0.01607662 0.10328303 0.07971185 0.02959534 0.43841933 0.29968347 0.24161658 0.26834537 0.30178111 0.18686205 0.55224958 0.15262717 0.26953586 0.10753222 0.15439691 0.27742947 0.41492037 0.41638349 0.49043599 0.26782279 0.35724682 0.43769978 0.59483104 0.46339524 0.30978270 0.18402270 0.44665446 0.37579331 0.48059199 0.22092850 0.43636663 0.19433770 0.19640403 0.40674765 0.51360501 0.26555304 0.07111707 0.35623112 0.15168954 0.07114717 0.63750005 0.01222659 0.14555803 0.33606318 0.89666356 0.23002743 0.65827000 0.04900166 0.52119520 0.10964624 0.06911307 0.52795115 0.43120383 0.30653635 0.74301577 0.26816891 0.37723161 0.68728785 0.56289781 0.16401534 0.76347717 0.10659076 0.14225833 0.77914946 0.41206190 0.41996788 0.99310730 0.26823647 0.37545823 0.94423288 0.59146965 0.47481296 0.81026258 0.18553030 0.43805417 0.87110101 0.48357470 0.23173416 0.93584234 0.19210836 0.18499103 0.86461851 0.51957939 0.27529687 0.57822981 0.35835860 0.02694322 0.64316760 0.32692252 0.92383305 0.53835105 0.67895597 0.55618643 0.98867530 0.10445172 0.57376375 0.08112252 0.44143826 0.81565180 0.19577847 0.25642726 0.78398971 0.20042436 0.55600382 0.64871340 0.23768823 0.10821484 0.65703060 0.32555530 0.41014952 0.87729862 0.44575245 0.28349654 0.92088144 0.42806939 0.58587572 0.97333773 0.33018608 0.18583332 0.94467715 0.32735951 0.48706369 0.71448669 0.40617575 0.19448742 0.70412218 0.43578824 0.51452152 0.75702362 0.09836793 0.35976715 0.66816859 0.09763899 0.65090735 0.50647960 0.18682321 0.33786089 0.39324452 0.15000381 0.66228214 0.55241884 0.48986835 0.10565901 0.58608766 0.57989296 0.43800816 0.82437651 0.69655711 0.25136831 0.83461383 0.71819100 0.58541934 0.65282929 0.73673591 0.10745099 0.64666232 0.83159089 0.41087070 0.88778700 0.94548019 0.28151297 0.88639349 0.97782895 0.59356644 0.98332548 0.83548821 0.18280594 0.93487314 0.82946764 0.48594747 0.72499359 0.91040504 0.19157310 0.69148245 0.90669993 0.51921877 0.77443933 0.62289303 0.35971680 0.67135386 0.57846904 0.65125025 0.51840493 0.68231364 0.33415625 0.41588325 0.59775161 0.67910201 0.56699122 0.33922890 0.69379712 0.54167541 0.26854184 0.58293262 0.82872184 0.77889399 0.69865885 0.12112759 0.36614071 0.67341311 0.16786943 0.64537524 0.62664380 0.66990567 0.49867792 0.76357591 0.41161947 0.65672976 0.78310871 0.10137555 0.11293327 0.10739151 0.19794859 0.29868875 0.07267092 0.09416375 0.61297243 0.10968647 0.20826254 0.78899890 0.07098957 0.59058028 0.08480405 0.10816882 0.68732374 0.26493706 0.07171179 0.59085059 0.58450635 0.10844083 0.69281245 0.76267112 0.07103510 0.61476166 0.22736901 0.55979751 0.08185927 0.01414328 0.61916653 0.76770481 0.85709918 0.69471630 0.14868674 0.26968162 0.67498755 0.12051197 0.61258761 0.66089262 0.76679006 0.52523485 0.77011179 0.49348379 0.60958766 0.80341941 0.37081940 0.68222550 0.74182334 position of ions in cartesian coordinates (Angst): 1.23144282 1.25623588 9.04180533 3.62532164 1.19678140 7.19419868 2.95387728 0.86128641 14.26626512 0.96229701 3.86229064 3.50491892 0.89404623 3.71080641 10.83522680 3.40850389 3.60252655 5.35460899 3.34563977 3.37983990 12.56577891 1.23929002 6.13935298 8.94711369 3.68274336 6.07182475 7.18273107 3.18874560 5.77051449 14.46222150 1.08981761 8.71997720 3.43245734 0.84398099 8.52481338 10.85857810 3.48793403 8.48349279 5.35145422 3.34993955 8.18328237 12.62684387 6.07188789 1.67656112 9.05853105 8.45603885 0.95268404 7.21878908 7.92998404 1.18270700 14.44805876 5.79778504 3.58460003 3.47825962 5.83045833 4.12715811 10.79817264 8.23616187 3.37556468 5.37470291 8.15243410 3.43796799 12.55475900 6.14378830 6.60354101 9.02142161 8.51837765 5.88055018 7.14555556 7.97737495 6.40048604 15.25271383 5.86898279 8.46188174 3.45629360 5.73321187 9.00119107 10.85066166 8.33455602 8.27453734 5.30321077 8.18116074 8.33778480 12.75950873 9.40484884 3.76924817 15.24534067 5.29413261 2.08176347 15.21336141 5.58323109 4.95678913 16.43223824 0.68012703 0.15665573 2.41968178 0.77673777 0.28838646 10.27114777 2.92021163 2.35438927 6.28670946 2.94065171 1.82084361 12.93792644 1.48724799 2.62644367 2.51923044 1.50449290 2.70336153 9.72062165 4.05737397 4.77896523 6.27446662 3.48112733 4.26508672 13.93551126 4.51547151 3.01862176 4.31122493 4.35234399 3.66185027 11.25915535 2.15279800 4.25209608 4.55288145 1.91382372 3.96347926 12.03257382 2.58763380 0.69298749 8.34566869 1.47811142 0.69328079 14.93514717 0.11913981 1.41836402 7.87318064 8.73737666 2.24146089 15.42173891 0.47748786 5.07869281 2.56875702 0.67345987 5.14452495 10.10210534 2.98698829 7.24018343 6.28257541 3.67586552 6.69715274 13.18738977 1.59821796 7.43956586 2.49717422 1.38621069 7.59228167 9.65365433 4.09230141 9.67715533 6.28415818 3.65858514 9.20090734 13.85676169 4.62672942 7.89545786 4.34654450 4.26854001 8.48828699 11.32903333 2.25809181 9.11914723 4.50065318 1.80261179 8.42511944 12.17253968 2.68258080 5.63445630 8.39551061 0.26254336 6.26723091 7.65903618 9.00212487 5.24586490 15.90636320 5.41965855 9.63396850 2.44706147 5.59093758 0.79048379 10.34187430 7.94797215 1.90772806 6.00749579 7.63944661 1.95299910 13.02587957 6.32127096 2.31611017 2.53522264 6.40231642 3.17231502 9.60885171 8.54867849 4.34355451 6.64166622 8.97336343 4.17124512 13.72570889 9.48451431 3.21743882 4.35364355 9.20523645 3.18989582 11.41077227 6.96218694 3.95790648 4.55638904 6.86119184 4.24646006 12.05404552 7.37668040 0.95852859 8.42850966 6.51084855 0.95142556 15.24924911 4.93529930 1.82046514 7.91529682 3.83190044 1.46168513 15.51573405 5.38294595 4.77343396 2.47534548 5.71102571 5.65066257 10.26151501 8.03298851 6.78747538 5.88897633 8.13274424 6.99828293 13.71501696 6.36137751 7.17899046 2.51732741 6.30128458 8.10328774 9.62574728 8.65088062 9.21306153 6.59519578 8.63730181 9.52827819 13.90588462 9.58183814 8.14126447 4.28271906 9.10970304 8.08259811 11.38462182 7.06456954 8.87127804 4.48811328 6.73802627 8.83517426 12.16409119 7.54638465 6.06966901 8.42733008 6.54188685 5.63678744 15.25728246 5.05150353 6.64868245 7.82850569 4.05249947 5.82468297 15.90978458 5.52494388 3.30555495 16.25405691 5.27825853 2.61675762 13.65675888 8.07533080 7.58979228 16.36795597 1.18030600 3.56779224 15.77650685 1.63577344 6.28874286 14.68081042 6.52777522 4.85927723 17.88881208 4.01095183 6.39938493 18.34642026 0.98783580 1.10045792 2.51593393 1.92887440 2.91051876 1.70251106 0.91756171 5.97299951 2.56969952 2.02937683 7.68825776 1.66312093 5.75480323 0.82635780 2.53414450 6.69750247 2.58163149 1.68004087 5.75743722 5.69561692 2.54051706 6.75098621 7.43171145 1.66418759 5.99043434 2.21555639 13.11475693 0.79766292 0.13781665 14.50563533 7.48076133 8.35184868 16.27559117 1.44885117 2.62786400 15.81339233 1.17430720 5.96924970 15.48318082 7.47184772 5.11805645 18.04193258 4.80866396 5.94001723 18.82225284 3.61338290 6.64782358 17.37919983 -------------------------------------------------------------------------------------------------------- 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 426160. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12094. 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 1354 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) : 0.4224943E+04 (-0.2385084E+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 = 45927.71683124 -Hartree energ DENC = -76052.97316473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.03480432 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02650722 eigenvalues EBANDS = -1921.92198905 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4224.94290542 eV energy without entropy = 4224.91639820 energy(sigma->0) = 4224.93406968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4652856E+04 (-0.4557459E+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 = 45927.71683124 -Hartree energ DENC = -76052.97316473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.03480432 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00770731 eigenvalues EBANDS = -6574.75953064 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.91343609 eV energy without entropy = -427.92114340 energy(sigma->0) = -427.91600519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5128985E+03 (-0.5106100E+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 = 45927.71683124 -Hartree energ DENC = -76052.97316473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.03480432 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01615432 eigenvalues EBANDS = -7087.66647464 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -940.81193307 eV energy without entropy = -940.82808740 energy(sigma->0) = -940.81731785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1231756E+02 (-0.1227001E+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 = 45927.71683124 -Hartree energ DENC = -76052.97316473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.03480432 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01603265 eigenvalues EBANDS = -7099.98391742 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -953.12949752 eV energy without entropy = -953.14553017 energy(sigma->0) = -953.13484174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.4070560E+00 (-0.4064955E+00) number of electron 559.9999932 magnetization augmentation part 51.8716801 magnetization Broyden mixing: rms(total) = 0.81003E+01 rms(broyden)= 0.80947E+01 rms(prec ) = 0.84136E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45927.71683124 -Hartree energ DENC = -76052.97316473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.03480432 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01592349 eigenvalues EBANDS = -7100.39086424 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -953.53655350 eV energy without entropy = -953.55247699 energy(sigma->0) = -953.54186133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1081988E+03 (-0.4723504E+02) number of electron 559.9999945 magnetization augmentation part 42.1878102 magnetization Broyden mixing: rms(total) = 0.37476E+01 rms(broyden)= 0.37453E+01 rms(prec ) = 0.37803E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1295 1.1295 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45927.71683124 -Hartree energ DENC = -77360.16278827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1798.86533369 PAW double counting = 45748.99328993 -45352.31111081 entropy T*S EENTRO = 0.01387736 eigenvalues EBANDS = -5745.17039394 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.33778980 eV energy without entropy = -845.35166716 energy(sigma->0) = -845.34241558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4356550E+00 (-0.1434230E+01) number of electron 559.9999947 magnetization augmentation part 41.5285250 magnetization Broyden mixing: rms(total) = 0.14588E+01 rms(broyden)= 0.14586E+01 rms(prec ) = 0.14869E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2746 1.2746 1.2746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45927.71683124 -Hartree energ DENC = -77565.61697442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1809.63266407 PAW double counting = 65098.46376323 -64701.38527488 entropy T*S EENTRO = 0.01349665 eigenvalues EBANDS = -5550.44381171 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.90213482 eV energy without entropy = -844.91563147 energy(sigma->0) = -844.90663370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3202083E+00 (-0.9549535E-01) number of electron 559.9999946 magnetization augmentation part 41.7352257 magnetization Broyden mixing: rms(total) = 0.59663E+00 rms(broyden)= 0.59661E+00 rms(prec ) = 0.61390E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5597 1.0851 1.0851 2.5087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45927.71683124 -Hartree energ DENC = -77664.83047870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1813.54597335 PAW double counting = 75006.64564399 -74609.62998976 entropy T*S EENTRO = 0.01376925 eigenvalues EBANDS = -5454.76084690 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.58192654 eV energy without entropy = -844.59569579 energy(sigma->0) = -844.58651629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.3871749E-01 (-0.4195898E-01) number of electron 559.9999946 magnetization augmentation part 41.6611337 magnetization Broyden mixing: rms(total) = 0.86725E-01 rms(broyden)= 0.86681E-01 rms(prec ) = 0.97300E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4829 2.5188 1.3531 1.0298 1.0298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45927.71683124 -Hartree energ DENC = -77792.06234448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.40170381 PAW double counting = 82830.47361415 -82434.02550120 entropy T*S EENTRO = 0.01371825 eigenvalues EBANDS = -5332.77840180 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.54320905 eV energy without entropy = -844.55692730 energy(sigma->0) = -844.54778180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.4126126E-02 (-0.6573783E-02) number of electron 559.9999946 magnetization augmentation part 41.6232939 magnetization Broyden mixing: rms(total) = 0.59423E-01 rms(broyden)= 0.59395E-01 rms(prec ) = 0.68036E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3866 2.5562 1.6439 1.0201 1.0201 0.6927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45927.71683124 -Hartree energ DENC = -77814.76833368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.89160464 PAW double counting = 82386.16085763 -81989.67803549 entropy T*S EENTRO = 0.01382170 eigenvalues EBANDS = -5310.60125222 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.54733518 eV energy without entropy = -844.56115688 energy(sigma->0) = -844.55194241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.1609334E-02 (-0.6905839E-03) number of electron 559.9999946 magnetization augmentation part 41.6341099 magnetization Broyden mixing: rms(total) = 0.32168E-01 rms(broyden)= 0.32165E-01 rms(prec ) = 0.41545E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4738 2.5112 2.2858 1.0161 1.0161 1.0069 1.0069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45927.71683124 -Hartree energ DENC = -77827.88146201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.03514275 PAW double counting = 82164.08376806 -81767.51902027 entropy T*S EENTRO = 0.01390405 eigenvalues EBANDS = -5297.71206066 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.54572584 eV energy without entropy = -844.55962989 energy(sigma->0) = -844.55036052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.1150295E-02 (-0.6352783E-03) number of electron 559.9999946 magnetization augmentation part 41.6348795 magnetization Broyden mixing: rms(total) = 0.11353E-01 rms(broyden)= 0.11341E-01 rms(prec ) = 0.21037E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5080 2.9711 2.5124 1.1511 1.1511 0.9100 0.9303 0.9303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45927.71683124 -Hartree energ DENC = -77846.34575423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.18121411 PAW double counting = 81841.37573238 -81444.74323829 entropy T*S EENTRO = 0.01403885 eigenvalues EBANDS = -5279.46057060 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.54457555 eV energy without entropy = -844.55861440 energy(sigma->0) = -844.54925516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1504883E-02 (-0.4049978E-03) number of electron 559.9999946 magnetization augmentation part 41.6394281 magnetization Broyden mixing: rms(total) = 0.12969E-01 rms(broyden)= 0.12963E-01 rms(prec ) = 0.17430E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5039 3.0860 2.5470 1.1684 1.1684 1.1537 1.1537 0.8769 0.8769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45927.71683124 -Hartree energ DENC = -77860.62195968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.26443201 PAW double counting = 81752.12581019 -81355.44907254 entropy T*S EENTRO = 0.01413988 eigenvalues EBANDS = -5265.31343252 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.54608043 eV energy without entropy = -844.56022031 energy(sigma->0) = -844.55079372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.3335284E-02 (-0.2650714E-03) number of electron 559.9999946 magnetization augmentation part 41.6375629 magnetization Broyden mixing: rms(total) = 0.87232E-02 rms(broyden)= 0.87144E-02 rms(prec ) = 0.11862E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5891 3.4541 2.4747 2.1103 1.1633 1.1633 0.9036 1.0270 1.0029 1.0029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45927.71683124 -Hartree energ DENC = -77869.06345519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.29587740 PAW double counting = 81804.22354324 -81407.55092099 entropy T*S EENTRO = 0.01417551 eigenvalues EBANDS = -5256.90263792 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.54941571 eV energy without entropy = -844.56359122 energy(sigma->0) = -844.55414088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.4340316E-02 (-0.1165320E-03) number of electron 559.9999946 magnetization augmentation part 41.6370840 magnetization Broyden mixing: rms(total) = 0.37748E-02 rms(broyden)= 0.37684E-02 rms(prec ) = 0.55675E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7224 4.8621 2.7859 2.4724 1.0864 1.0864 1.1014 1.1014 0.8924 0.9179 0.9179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45927.71683124 -Hartree energ DENC = -77878.51962673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.32751083 PAW double counting = 81885.65989452 -81488.98946282 entropy T*S EENTRO = 0.01426973 eigenvalues EBANDS = -5247.48034379 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.55375603 eV energy without entropy = -844.56802576 energy(sigma->0) = -844.55851261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2211808E-02 (-0.4291990E-04) number of electron 559.9999946 magnetization augmentation part 41.6354443 magnetization Broyden mixing: rms(total) = 0.37198E-02 rms(broyden)= 0.37183E-02 rms(prec ) = 0.43575E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7233 5.4240 2.8018 2.4599 1.0429 1.0429 1.3311 1.0109 1.0109 1.0581 0.9298 0.8444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45927.71683124 -Hartree energ DENC = -77883.20579803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.33727488 PAW double counting = 81903.76718990 -81507.10276593 entropy T*S EENTRO = 0.01427556 eigenvalues EBANDS = -5242.80014645 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.55596784 eV energy without entropy = -844.57024340 energy(sigma->0) = -844.56072636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.9707505E-03 (-0.2244028E-04) number of electron 559.9999946 magnetization augmentation part 41.6354640 magnetization Broyden mixing: rms(total) = 0.25997E-02 rms(broyden)= 0.25978E-02 rms(prec ) = 0.30533E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7131 5.6153 2.8100 2.4439 1.3059 1.3059 1.2594 1.0486 1.0486 0.8842 0.8842 0.9757 0.9757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45927.71683124 -Hartree energ DENC = -77884.30808009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.33463510 PAW double counting = 81889.68215939 -81493.01796672 entropy T*S EENTRO = 0.01426621 eigenvalues EBANDS = -5241.69595471 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.55693859 eV energy without entropy = -844.57120480 energy(sigma->0) = -844.56169399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2589 total energy-change (2. order) :-0.7215577E-03 (-0.3587002E-05) number of electron 559.9999946 magnetization augmentation part 41.6358334 magnetization Broyden mixing: rms(total) = 0.12533E-02 rms(broyden)= 0.12529E-02 rms(prec ) = 0.16260E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8681 6.9973 3.1867 2.4980 2.4980 0.9536 0.9536 1.1722 1.1722 1.0593 1.0593 0.8575 0.9387 0.9387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45927.71683124 -Hartree energ DENC = -77884.86887744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.33003739 PAW double counting = 81880.23461615 -81483.57095203 entropy T*S EENTRO = 0.01427290 eigenvalues EBANDS = -5241.13075935 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.55766015 eV energy without entropy = -844.57193305 energy(sigma->0) = -844.56241778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2616 total energy-change (2. order) :-0.5504115E-03 (-0.3705430E-05) number of electron 559.9999946 magnetization augmentation part 41.6360460 magnetization Broyden mixing: rms(total) = 0.70595E-03 rms(broyden)= 0.70526E-03 rms(prec ) = 0.84928E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8612 7.1966 3.3576 2.5647 2.4588 1.2367 1.2367 0.9686 0.9686 1.1606 1.0463 1.0463 1.0350 0.8899 0.8899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45927.71683124 -Hartree energ DENC = -77885.57189224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.32787877 PAW double counting = 81874.65935864 -81477.99647462 entropy T*S EENTRO = 0.01427249 eigenvalues EBANDS = -5240.42535582 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.55821056 eV energy without entropy = -844.57248304 energy(sigma->0) = -844.56296805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2634 total energy-change (2. order) :-0.1074002E-03 (-0.2992380E-05) number of electron 559.9999946 magnetization augmentation part 41.6358942 magnetization Broyden mixing: rms(total) = 0.62709E-03 rms(broyden)= 0.62591E-03 rms(prec ) = 0.70169E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8213 7.4918 3.4927 2.7721 2.4592 1.2065 1.2065 0.9632 0.9632 1.2101 1.1133 0.9378 0.9378 0.9404 0.8125 0.8125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45927.71683124 -Hartree energ DENC = -77885.65187735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.32974298 PAW double counting = 81876.70852592 -81480.04521463 entropy T*S EENTRO = 0.01427422 eigenvalues EBANDS = -5240.34777133 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.55831796 eV energy without entropy = -844.57259218 energy(sigma->0) = -844.56307603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.4074381E-04 (-0.3369895E-06) number of electron 559.9999946 magnetization augmentation part 41.6360126 magnetization Broyden mixing: rms(total) = 0.53306E-03 rms(broyden)= 0.53302E-03 rms(prec ) = 0.57902E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8051 7.4831 3.5775 2.7712 2.3961 1.5163 1.2349 1.2349 0.9772 0.9772 0.9882 0.9882 1.0492 1.0492 0.8992 0.8992 0.8401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45927.71683124 -Hartree energ DENC = -77885.67723963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.32947872 PAW double counting = 81875.60183834 -81478.93765271 entropy T*S EENTRO = 0.01427501 eigenvalues EBANDS = -5240.32306067 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.55835870 eV energy without entropy = -844.57263372 energy(sigma->0) = -844.56311704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2179478E-04 (-0.1998768E-06) number of electron 559.9999946 magnetization augmentation part 41.6360308 magnetization Broyden mixing: rms(total) = 0.24482E-03 rms(broyden)= 0.24466E-03 rms(prec ) = 0.28203E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9054 7.8072 4.6649 2.9600 2.5011 2.2685 0.9904 0.9904 0.9923 0.9923 1.2245 1.2245 0.9906 0.9906 1.0678 0.9977 0.8643 0.8643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45927.71683124 -Hartree energ DENC = -77885.68045428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.32990751 PAW double counting = 81877.31586996 -81480.65126583 entropy T*S EENTRO = 0.01427629 eigenvalues EBANDS = -5240.32071638 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.55838050 eV energy without entropy = -844.57265679 energy(sigma->0) = -844.56313926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1710652E-04 (-0.1597259E-06) number of electron 559.9999946 magnetization augmentation part 41.6359826 magnetization Broyden mixing: rms(total) = 0.95269E-04 rms(broyden)= 0.95084E-04 rms(prec ) = 0.11446E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8757 8.0480 4.5998 2.9010 2.5153 2.2568 1.0355 1.0355 0.9841 0.9841 1.3439 1.1846 1.1846 1.0735 1.0735 0.9405 0.8909 0.8909 0.8198 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45927.71683124 -Hartree energ DENC = -77885.71077781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.33078035 PAW double counting = 81877.51635994 -81480.85136531 entropy T*S EENTRO = 0.01427838 eigenvalues EBANDS = -5240.29167539 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.55839760 eV energy without entropy = -844.57267598 energy(sigma->0) = -844.56315706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2031 total energy-change (2. order) :-0.1295768E-05 (-0.5413173E-07) number of electron 559.9999946 magnetization augmentation part 41.6359826 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45927.71683124 -Hartree energ DENC = -77885.72902885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.33091450 PAW double counting = 81877.63685407 -81480.97202986 entropy T*S EENTRO = 0.01427915 eigenvalues EBANDS = -5240.27339015 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.55839890 eV energy without entropy = -844.57267804 energy(sigma->0) = -844.56315861 -------------------------------------------------------------------------------------------------------- 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 -90.2614 2 -90.2737 3 -90.1947 4 -89.9648 5 -90.0154 6 -90.2138 7 -90.3296 8 -90.1494 9 -90.2181 10 -90.1108 11 -89.9388 12 -90.3677 13 -90.2017 14 -90.2299 15 -90.4072 16 -90.2536 17 -91.1274 18 -89.9787 19 -90.3274 20 -90.1846 21 -90.3844 22 -90.1962 23 -90.1490 24 -90.5370 25 -89.9586 26 -90.5103 27 -90.1796 28 -91.1299 29 -90.7374 30 -90.5383 31 -91.2563 32 -75.4611 33 -76.2493 34 -76.1347 35 -75.9832 36 -76.4756 37 -76.0734 38 -76.1281 39 -75.7581 40 -76.0631 41 -76.1857 42 -76.0713 43 -75.7007 44 -76.1592 45 -76.2822 46 -76.1606 47 -76.6622 48 -75.4894 49 -75.9414 50 -76.0877 51 -76.0070 52 -76.4474 53 -76.1723 54 -76.1429 55 -76.1873 56 -76.0515 57 -76.2577 58 -76.0518 59 -76.3097 60 -76.0892 61 -76.0461 62 -76.4397 63 -75.4902 64 -76.4468 65 -76.1170 66 -76.8570 67 -76.5258 68 -76.3738 69 -76.0997 70 -76.5215 71 -76.0734 72 -76.2995 73 -76.0570 74 -76.4687 75 -76.2333 76 -76.7593 77 -76.2539 78 -76.3539 79 -75.5165 80 -76.0517 81 -76.0751 82 -76.4456 83 -76.5126 84 -76.1883 85 -76.1417 86 -76.8704 87 -76.0508 88 -76.4648 89 -76.0401 90 -76.4130 91 -76.1433 92 -76.0945 93 -76.1555 94 -75.9866 95 -76.3885 96 -76.4355 97 -76.2615 98 -76.3065 99 -75.9949 100 -75.9555 101 -74.7147 102 -38.9491 103 -40.6901 104 -38.9864 105 -40.6496 106 -38.9617 107 -40.7339 108 -38.9924 109 -40.7196 110 -40.4190 111 -40.2832 112 -40.5343 113 -40.1939 114 -40.0047 115 -40.0976 116 -38.8973 117 -38.4846 E-fermi : -1.3279 XC(G=0): -6.1540 alpha+bet : -5.8974 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.3709 2.00000 2 -21.8263 2.00000 3 -21.7868 2.00000 4 -21.6352 2.00000 5 -21.5974 2.00000 6 -21.5109 2.00000 7 -21.4900 2.00000 8 -21.4422 2.00000 9 -21.3963 2.00000 10 -21.3937 2.00000 11 -21.3603 2.00000 12 -21.3234 2.00000 13 -21.2819 2.00000 14 -21.1244 2.00000 15 -21.0933 2.00000 16 -21.0527 2.00000 17 -21.0358 2.00000 18 -20.9788 2.00000 19 -20.9738 2.00000 20 -20.9323 2.00000 21 -20.8707 2.00000 22 -20.8401 2.00000 23 -20.7938 2.00000 24 -20.7647 2.00000 25 -20.6996 2.00000 26 -20.5954 2.00000 27 -20.5564 2.00000 28 -20.5069 2.00000 29 -20.4837 2.00000 30 -20.4567 2.00000 31 -20.4008 2.00000 32 -20.3450 2.00000 33 -20.3385 2.00000 34 -20.3219 2.00000 35 -20.2408 2.00000 36 -20.2331 2.00000 37 -20.1768 2.00000 38 -20.1593 2.00000 39 -20.1374 2.00000 40 -20.0861 2.00000 41 -20.0832 2.00000 42 -20.0280 2.00000 43 -20.0271 2.00000 44 -19.9711 2.00000 45 -19.9522 2.00000 46 -19.9156 2.00000 47 -19.9118 2.00000 48 -19.8829 2.00000 49 -19.8768 2.00000 50 -19.8566 2.00000 51 -19.8523 2.00000 52 -19.8251 2.00000 53 -19.8048 2.00000 54 -19.7992 2.00000 55 -19.7902 2.00000 56 -19.7724 2.00000 57 -19.7705 2.00000 58 -19.7414 2.00000 59 -19.7179 2.00000 60 -19.7048 2.00000 61 -19.6913 2.00000 62 -19.6836 2.00000 63 -19.6690 2.00000 64 -19.6618 2.00000 65 -19.6294 2.00000 66 -19.5957 2.00000 67 -19.5668 2.00000 68 -19.5368 2.00000 69 -19.3622 2.00000 70 -18.5145 2.00000 71 -11.6704 2.00000 72 -11.2308 2.00000 73 -11.1184 2.00000 74 -10.9059 2.00000 75 -10.8933 2.00000 76 -10.8457 2.00000 77 -10.8092 2.00000 78 -10.7688 2.00000 79 -10.7559 2.00000 80 -10.6226 2.00000 81 -10.4510 2.00000 82 -10.0162 2.00000 83 -9.9998 2.00000 84 -9.9852 2.00000 85 -9.9161 2.00000 86 -9.8925 2.00000 87 -9.8840 2.00000 88 -9.8282 2.00000 89 -9.7704 2.00000 90 -9.6526 2.00000 91 -9.6297 2.00000 92 -9.4271 2.00000 93 -9.0721 2.00000 94 -8.9964 2.00000 95 -8.9523 2.00000 96 -8.8739 2.00000 97 -8.8436 2.00000 98 -8.7749 2.00000 99 -8.7604 2.00000 100 -8.7075 2.00000 101 -8.6533 2.00000 102 -8.5908 2.00000 103 -8.4588 2.00000 104 -8.4548 2.00000 105 -8.4234 2.00000 106 -8.3631 2.00000 107 -8.2544 2.00000 108 -8.1895 2.00000 109 -8.1232 2.00000 110 -8.0953 2.00000 111 -8.0605 2.00000 112 -8.0489 2.00000 113 -8.0219 2.00000 114 -8.0108 2.00000 115 -7.9598 2.00000 116 -7.9446 2.00000 117 -7.9215 2.00000 118 -7.9022 2.00000 119 -7.8964 2.00000 120 -7.8649 2.00000 121 -7.8490 2.00000 122 -7.8058 2.00000 123 -7.7761 2.00000 124 -7.7449 2.00000 125 -7.7178 2.00000 126 -7.6815 2.00000 127 -7.6596 2.00000 128 -7.6315 2.00000 129 -7.5665 2.00000 130 -7.5591 2.00000 131 -7.5309 2.00000 132 -7.4786 2.00000 133 -7.4596 2.00000 134 -7.4241 2.00000 135 -7.3723 2.00000 136 -7.3150 2.00000 137 -7.2748 2.00000 138 -7.1944 2.00000 139 -7.0840 2.00000 140 -7.0328 2.00000 141 -6.8591 2.00000 142 -6.5540 2.00000 143 -6.1670 2.00000 144 -5.9227 2.00000 145 -5.7716 2.00000 146 -5.7651 2.00000 147 -5.6855 2.00000 148 -5.6662 2.00000 149 -5.6246 2.00000 150 -5.5823 2.00000 151 -5.5645 2.00000 152 -5.5462 2.00000 153 -5.5143 2.00000 154 -5.4668 2.00000 155 -5.4162 2.00000 156 -5.4128 2.00000 157 -5.4067 2.00000 158 -5.3903 2.00000 159 -5.3814 2.00000 160 -5.3467 2.00000 161 -5.3176 2.00000 162 -5.2849 2.00000 163 -5.2696 2.00000 164 -5.2334 2.00000 165 -5.2177 2.00000 166 -5.1901 2.00000 167 -5.1397 2.00000 168 -5.0752 2.00000 169 -5.0556 2.00000 170 -5.0414 2.00000 171 -5.0009 2.00000 172 -4.9855 2.00000 173 -4.9590 2.00000 174 -4.9408 2.00000 175 -4.9184 2.00000 176 -4.9160 2.00000 177 -4.8704 2.00000 178 -4.8359 2.00000 179 -4.8273 2.00000 180 -4.8043 2.00000 181 -4.7813 2.00000 182 -4.7623 2.00000 183 -4.7569 2.00000 184 -4.6997 2.00000 185 -4.6854 2.00000 186 -4.6618 2.00000 187 -4.6589 2.00000 188 -4.6521 2.00000 189 -4.6116 2.00000 190 -4.6011 2.00000 191 -4.5492 2.00000 192 -4.5388 2.00000 193 -4.5325 2.00000 194 -4.5040 2.00000 195 -4.4949 2.00000 196 -4.4697 2.00000 197 -4.4141 2.00000 198 -4.4029 2.00000 199 -4.3787 2.00000 200 -4.3613 2.00000 201 -4.3363 2.00000 202 -4.3055 2.00000 203 -4.2800 2.00000 204 -4.2751 2.00000 205 -4.2667 2.00000 206 -4.2291 2.00000 207 -4.2058 2.00000 208 -4.1875 2.00000 209 -4.1676 2.00000 210 -4.1579 2.00000 211 -4.1214 2.00000 212 -4.0983 2.00000 213 -4.0809 2.00000 214 -3.9899 2.00000 215 -3.9811 2.00000 216 -3.9740 2.00000 217 -3.9263 2.00000 218 -3.9076 2.00000 219 -3.9023 2.00000 220 -3.8779 2.00000 221 -3.8623 2.00000 222 -3.8547 2.00000 223 -3.8005 2.00000 224 -3.7849 2.00000 225 -3.7544 2.00000 226 -3.7470 2.00000 227 -3.7275 2.00000 228 -3.7162 2.00000 229 -3.6955 2.00000 230 -3.6811 2.00000 231 -3.6645 2.00000 232 -3.6367 2.00000 233 -3.6150 2.00000 234 -3.5981 2.00000 235 -3.5584 2.00000 236 -3.5298 2.00000 237 -3.5212 2.00000 238 -3.4937 2.00000 239 -3.4831 2.00000 240 -3.4680 2.00000 241 -3.4423 2.00000 242 -3.4002 2.00000 243 -3.3746 2.00000 244 -3.3426 2.00000 245 -3.3248 2.00000 246 -3.3088 2.00000 247 -3.2988 2.00000 248 -3.2671 2.00000 249 -3.2345 2.00000 250 -3.2222 2.00000 251 -3.2043 2.00000 252 -3.1881 2.00000 253 -3.1563 2.00000 254 -3.1236 2.00000 255 -3.1097 2.00000 256 -3.0787 2.00000 257 -3.0634 2.00000 258 -3.0375 2.00000 259 -3.0337 2.00000 260 -3.0071 2.00000 261 -3.0042 2.00000 262 -2.9988 2.00000 263 -2.9635 2.00000 264 -2.9538 2.00000 265 -2.8972 2.00000 266 -2.8558 2.00000 267 -2.8339 2.00000 268 -2.8125 2.00000 269 -2.7858 2.00000 270 -2.7547 2.00000 271 -2.7084 2.00000 272 -2.6635 2.00000 273 -2.6347 2.00000 274 -2.6099 2.00000 275 -2.5771 2.00000 276 -2.5110 2.00000 277 -2.4403 2.00000 278 -2.4367 2.00000 279 -1.7643 2.00851 280 -1.4928 1.99208 281 2.3484 -0.00000 282 3.0546 -0.00000 283 3.1670 -0.00000 284 3.7073 -0.00000 285 4.2524 0.00000 286 4.4016 0.00000 287 4.4251 0.00000 288 4.4535 0.00000 289 4.6090 0.00000 290 4.6408 0.00000 291 4.8093 0.00000 292 4.8729 0.00000 293 5.1429 0.00000 294 5.1666 0.00000 295 5.2246 0.00000 296 5.2479 0.00000 297 5.3192 0.00000 298 5.3673 0.00000 299 5.4173 0.00000 300 5.4638 0.00000 301 5.5306 0.00000 302 5.5610 0.00000 303 5.7054 0.00000 304 5.7298 0.00000 305 5.8064 0.00000 306 5.8540 0.00000 307 5.9213 0.00000 308 5.9899 0.00000 309 6.0248 0.00000 310 6.0580 0.00000 311 6.1792 0.00000 312 6.2241 0.00000 313 6.2383 0.00000 314 6.2586 0.00000 315 6.2895 0.00000 316 6.3325 0.00000 317 6.3644 0.00000 318 6.3808 0.00000 319 6.4077 0.00000 320 6.4326 0.00000 321 6.5341 0.00000 322 6.5512 0.00000 323 6.5632 0.00000 324 6.6061 0.00000 325 6.6421 0.00000 326 6.6523 0.00000 327 6.7104 0.00000 328 6.7138 0.00000 329 6.7529 0.00000 330 6.8061 0.00000 331 6.8178 0.00000 332 6.8362 0.00000 333 6.8720 0.00000 334 6.9007 0.00000 335 6.9039 0.00000 336 6.9291 0.00000 337 6.9524 0.00000 338 6.9842 0.00000 339 7.0342 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -22.3540 2.00000 2 -21.8659 2.00000 3 -21.7510 2.00000 4 -21.6566 2.00000 5 -21.5528 2.00000 6 -21.5396 2.00000 7 -21.5237 2.00000 8 -21.4314 2.00000 9 -21.3756 2.00000 10 -21.3324 2.00000 11 -21.3043 2.00000 12 -21.2921 2.00000 13 -21.2748 2.00000 14 -21.2679 2.00000 15 -21.2185 2.00000 16 -21.1670 2.00000 17 -21.1212 2.00000 18 -21.0177 2.00000 19 -20.9011 2.00000 20 -20.8345 2.00000 21 -20.8007 2.00000 22 -20.7935 2.00000 23 -20.7823 2.00000 24 -20.6593 2.00000 25 -20.6414 2.00000 26 -20.6067 2.00000 27 -20.5847 2.00000 28 -20.5685 2.00000 29 -20.5205 2.00000 30 -20.4375 2.00000 31 -20.3940 2.00000 32 -20.3732 2.00000 33 -20.2795 2.00000 34 -20.2679 2.00000 35 -20.2454 2.00000 36 -20.2100 2.00000 37 -20.1815 2.00000 38 -20.1645 2.00000 39 -20.1558 2.00000 40 -20.0852 2.00000 41 -20.0338 2.00000 42 -20.0098 2.00000 43 -20.0003 2.00000 44 -19.9680 2.00000 45 -19.9587 2.00000 46 -19.9381 2.00000 47 -19.9248 2.00000 48 -19.8966 2.00000 49 -19.8796 2.00000 50 -19.8569 2.00000 51 -19.8559 2.00000 52 -19.8453 2.00000 53 -19.8194 2.00000 54 -19.8003 2.00000 55 -19.7841 2.00000 56 -19.7731 2.00000 57 -19.7653 2.00000 58 -19.7544 2.00000 59 -19.7402 2.00000 60 -19.7287 2.00000 61 -19.7144 2.00000 62 -19.6904 2.00000 63 -19.6812 2.00000 64 -19.6631 2.00000 65 -19.6307 2.00000 66 -19.5861 2.00000 67 -19.5654 2.00000 68 -19.5426 2.00000 69 -19.3644 2.00000 70 -18.5148 2.00000 71 -11.4519 2.00000 72 -11.3349 2.00000 73 -11.1475 2.00000 74 -11.0185 2.00000 75 -10.9363 2.00000 76 -10.8284 2.00000 77 -10.6623 2.00000 78 -10.5881 2.00000 79 -10.5852 2.00000 80 -10.5239 2.00000 81 -10.4972 2.00000 82 -10.4531 2.00000 83 -10.4306 2.00000 84 -10.2986 2.00000 85 -9.9498 2.00000 86 -9.9035 2.00000 87 -9.8359 2.00000 88 -9.6899 2.00000 89 -9.5134 2.00000 90 -9.2373 2.00000 91 -9.2202 2.00000 92 -9.1918 2.00000 93 -9.1799 2.00000 94 -9.1389 2.00000 95 -9.0905 2.00000 96 -9.0739 2.00000 97 -9.0164 2.00000 98 -8.8870 2.00000 99 -8.7751 2.00000 100 -8.7408 2.00000 101 -8.6498 2.00000 102 -8.5704 2.00000 103 -8.4939 2.00000 104 -8.4468 2.00000 105 -8.3974 2.00000 106 -8.3487 2.00000 107 -8.3032 2.00000 108 -8.1905 2.00000 109 -8.1619 2.00000 110 -8.0869 2.00000 111 -8.0479 2.00000 112 -8.0358 2.00000 113 -8.0043 2.00000 114 -7.9715 2.00000 115 -7.9449 2.00000 116 -7.9095 2.00000 117 -7.9070 2.00000 118 -7.8836 2.00000 119 -7.8733 2.00000 120 -7.8673 2.00000 121 -7.8205 2.00000 122 -7.7917 2.00000 123 -7.7259 2.00000 124 -7.7226 2.00000 125 -7.7144 2.00000 126 -7.6781 2.00000 127 -7.6576 2.00000 128 -7.6412 2.00000 129 -7.6247 2.00000 130 -7.5387 2.00000 131 -7.5359 2.00000 132 -7.4913 2.00000 133 -7.4532 2.00000 134 -7.4331 2.00000 135 -7.4023 2.00000 136 -7.3742 2.00000 137 -7.3314 2.00000 138 -7.1895 2.00000 139 -7.0737 2.00000 140 -7.0149 2.00000 141 -6.8429 2.00000 142 -6.5971 2.00000 143 -6.0812 2.00000 144 -5.9475 2.00000 145 -5.7555 2.00000 146 -5.7413 2.00000 147 -5.7306 2.00000 148 -5.7153 2.00000 149 -5.6275 2.00000 150 -5.5968 2.00000 151 -5.5672 2.00000 152 -5.5533 2.00000 153 -5.5141 2.00000 154 -5.4766 2.00000 155 -5.4534 2.00000 156 -5.3835 2.00000 157 -5.3409 2.00000 158 -5.3295 2.00000 159 -5.3163 2.00000 160 -5.3053 2.00000 161 -5.2942 2.00000 162 -5.2545 2.00000 163 -5.2204 2.00000 164 -5.1950 2.00000 165 -5.1892 2.00000 166 -5.1639 2.00000 167 -5.1304 2.00000 168 -5.1253 2.00000 169 -5.0898 2.00000 170 -5.0746 2.00000 171 -5.0504 2.00000 172 -5.0201 2.00000 173 -5.0160 2.00000 174 -4.9740 2.00000 175 -4.9657 2.00000 176 -4.9337 2.00000 177 -4.9044 2.00000 178 -4.8914 2.00000 179 -4.8720 2.00000 180 -4.8178 2.00000 181 -4.7995 2.00000 182 -4.7786 2.00000 183 -4.7260 2.00000 184 -4.7058 2.00000 185 -4.6948 2.00000 186 -4.6567 2.00000 187 -4.6456 2.00000 188 -4.6070 2.00000 189 -4.5819 2.00000 190 -4.5650 2.00000 191 -4.5473 2.00000 192 -4.5299 2.00000 193 -4.5158 2.00000 194 -4.4768 2.00000 195 -4.4600 2.00000 196 -4.4274 2.00000 197 -4.4147 2.00000 198 -4.3950 2.00000 199 -4.3716 2.00000 200 -4.3332 2.00000 201 -4.3193 2.00000 202 -4.3135 2.00000 203 -4.2918 2.00000 204 -4.2371 2.00000 205 -4.2238 2.00000 206 -4.1967 2.00000 207 -4.1925 2.00000 208 -4.1658 2.00000 209 -4.1503 2.00000 210 -4.1247 2.00000 211 -4.0983 2.00000 212 -4.0845 2.00000 213 -4.0591 2.00000 214 -4.0550 2.00000 215 -4.0151 2.00000 216 -4.0038 2.00000 217 -3.9519 2.00000 218 -3.9080 2.00000 219 -3.8864 2.00000 220 -3.8830 2.00000 221 -3.8586 2.00000 222 -3.8402 2.00000 223 -3.8359 2.00000 224 -3.8270 2.00000 225 -3.8106 2.00000 226 -3.7779 2.00000 227 -3.7541 2.00000 228 -3.7234 2.00000 229 -3.7125 2.00000 230 -3.7023 2.00000 231 -3.6769 2.00000 232 -3.6468 2.00000 233 -3.6343 2.00000 234 -3.6178 2.00000 235 -3.5925 2.00000 236 -3.5682 2.00000 237 -3.5431 2.00000 238 -3.5249 2.00000 239 -3.5152 2.00000 240 -3.4756 2.00000 241 -3.3949 2.00000 242 -3.3549 2.00000 243 -3.3384 2.00000 244 -3.3250 2.00000 245 -3.3019 2.00000 246 -3.2969 2.00000 247 -3.2868 2.00000 248 -3.2727 2.00000 249 -3.2530 2.00000 250 -3.2393 2.00000 251 -3.1824 2.00000 252 -3.1342 2.00000 253 -3.1244 2.00000 254 -3.1132 2.00000 255 -3.1052 2.00000 256 -3.0709 2.00000 257 -3.0691 2.00000 258 -3.0416 2.00000 259 -3.0202 2.00000 260 -3.0146 2.00000 261 -2.9935 2.00000 262 -2.9706 2.00000 263 -2.9553 2.00000 264 -2.9430 2.00000 265 -2.9198 2.00000 266 -2.8641 2.00000 267 -2.8510 2.00000 268 -2.8307 2.00000 269 -2.7780 2.00000 270 -2.7417 2.00000 271 -2.7116 2.00000 272 -2.6504 2.00000 273 -2.6452 2.00000 274 -2.6145 2.00000 275 -2.5925 2.00000 276 -2.5301 2.00000 277 -2.4798 2.00000 278 -2.4433 2.00000 279 -1.7646 2.00845 280 -1.4921 1.99030 281 2.5775 -0.00000 282 3.0608 -0.00000 283 3.5832 -0.00000 284 3.6428 -0.00000 285 3.9008 -0.00000 286 4.1289 0.00000 287 4.1959 0.00000 288 4.5095 0.00000 289 4.7051 0.00000 290 4.7345 0.00000 291 4.7736 0.00000 292 4.7963 0.00000 293 4.8218 0.00000 294 4.9776 0.00000 295 5.0927 0.00000 296 5.1800 0.00000 297 5.3325 0.00000 298 5.4562 0.00000 299 5.5618 0.00000 300 5.5802 0.00000 301 5.6592 0.00000 302 5.6798 0.00000 303 5.7439 0.00000 304 5.7536 0.00000 305 5.8163 0.00000 306 5.9137 0.00000 307 5.9265 0.00000 308 6.0246 0.00000 309 6.0473 0.00000 310 6.1221 0.00000 311 6.1435 0.00000 312 6.1601 0.00000 313 6.2315 0.00000 314 6.2656 0.00000 315 6.3036 0.00000 316 6.3545 0.00000 317 6.3867 0.00000 318 6.4246 0.00000 319 6.4639 0.00000 320 6.4811 0.00000 321 6.5495 0.00000 322 6.5629 0.00000 323 6.5940 0.00000 324 6.6101 0.00000 325 6.6886 0.00000 326 6.7058 0.00000 327 6.7302 0.00000 328 6.7551 0.00000 329 6.7788 0.00000 330 6.8061 0.00000 331 6.8145 0.00000 332 6.8627 0.00000 333 6.8730 0.00000 334 6.9004 0.00000 335 6.9229 0.00000 336 6.9446 0.00000 337 6.9616 0.00000 338 6.9850 0.00000 339 7.0096 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -22.3600 2.00000 2 -21.8157 2.00000 3 -21.7451 2.00000 4 -21.6787 2.00000 5 -21.6047 2.00000 6 -21.5415 2.00000 7 -21.5229 2.00000 8 -21.4281 2.00000 9 -21.3575 2.00000 10 -21.3365 2.00000 11 -21.3103 2.00000 12 -21.2701 2.00000 13 -21.2500 2.00000 14 -21.2396 2.00000 15 -21.2284 2.00000 16 -21.1981 2.00000 17 -21.1807 2.00000 18 -20.9659 2.00000 19 -20.9326 2.00000 20 -20.8563 2.00000 21 -20.8306 2.00000 22 -20.7604 2.00000 23 -20.7260 2.00000 24 -20.6625 2.00000 25 -20.6398 2.00000 26 -20.6232 2.00000 27 -20.5629 2.00000 28 -20.5516 2.00000 29 -20.5229 2.00000 30 -20.4932 2.00000 31 -20.4204 2.00000 32 -20.3494 2.00000 33 -20.3202 2.00000 34 -20.2456 2.00000 35 -20.2409 2.00000 36 -20.2245 2.00000 37 -20.1818 2.00000 38 -20.1572 2.00000 39 -20.1306 2.00000 40 -20.0814 2.00000 41 -20.0444 2.00000 42 -20.0132 2.00000 43 -19.9903 2.00000 44 -19.9798 2.00000 45 -19.9473 2.00000 46 -19.9175 2.00000 47 -19.8886 2.00000 48 -19.8800 2.00000 49 -19.8700 2.00000 50 -19.8635 2.00000 51 -19.8424 2.00000 52 -19.8312 2.00000 53 -19.8223 2.00000 54 -19.8094 2.00000 55 -19.8005 2.00000 56 -19.7769 2.00000 57 -19.7708 2.00000 58 -19.7630 2.00000 59 -19.7383 2.00000 60 -19.7248 2.00000 61 -19.6905 2.00000 62 -19.6861 2.00000 63 -19.6706 2.00000 64 -19.6620 2.00000 65 -19.6425 2.00000 66 -19.6368 2.00000 67 -19.6089 2.00000 68 -19.5253 2.00000 69 -19.3623 2.00000 70 -18.5144 2.00000 71 -11.4805 2.00000 72 -11.3915 2.00000 73 -11.1673 2.00000 74 -11.0115 2.00000 75 -10.8318 2.00000 76 -10.7865 2.00000 77 -10.6595 2.00000 78 -10.6095 2.00000 79 -10.5538 2.00000 80 -10.4991 2.00000 81 -10.4775 2.00000 82 -10.4715 2.00000 83 -10.4268 2.00000 84 -10.3298 2.00000 85 -9.9581 2.00000 86 -9.9307 2.00000 87 -9.8378 2.00000 88 -9.7827 2.00000 89 -9.3485 2.00000 90 -9.2665 2.00000 91 -9.2628 2.00000 92 -9.2113 2.00000 93 -9.1725 2.00000 94 -9.1142 2.00000 95 -9.1018 2.00000 96 -9.0855 2.00000 97 -9.0445 2.00000 98 -8.8360 2.00000 99 -8.7484 2.00000 100 -8.5945 2.00000 101 -8.5383 2.00000 102 -8.4913 2.00000 103 -8.4455 2.00000 104 -8.4253 2.00000 105 -8.4149 2.00000 106 -8.3782 2.00000 107 -8.3627 2.00000 108 -8.3330 2.00000 109 -8.2909 2.00000 110 -8.2026 2.00000 111 -8.0993 2.00000 112 -8.0832 2.00000 113 -8.0692 2.00000 114 -7.9900 2.00000 115 -7.9796 2.00000 116 -7.9181 2.00000 117 -7.9069 2.00000 118 -7.8855 2.00000 119 -7.8341 2.00000 120 -7.8305 2.00000 121 -7.7906 2.00000 122 -7.7852 2.00000 123 -7.7404 2.00000 124 -7.7037 2.00000 125 -7.6951 2.00000 126 -7.6800 2.00000 127 -7.6522 2.00000 128 -7.6444 2.00000 129 -7.5868 2.00000 130 -7.5668 2.00000 131 -7.5259 2.00000 132 -7.5030 2.00000 133 -7.4893 2.00000 134 -7.4372 2.00000 135 -7.3814 2.00000 136 -7.3524 2.00000 137 -7.3344 2.00000 138 -7.1346 2.00000 139 -7.1320 2.00000 140 -7.0379 2.00000 141 -6.8755 2.00000 142 -6.5491 2.00000 143 -6.1130 2.00000 144 -5.9473 2.00000 145 -5.8245 2.00000 146 -5.6717 2.00000 147 -5.6134 2.00000 148 -5.5993 2.00000 149 -5.5920 2.00000 150 -5.5593 2.00000 151 -5.5477 2.00000 152 -5.5327 2.00000 153 -5.5054 2.00000 154 -5.4835 2.00000 155 -5.4553 2.00000 156 -5.4316 2.00000 157 -5.4073 2.00000 158 -5.3911 2.00000 159 -5.3456 2.00000 160 -5.3322 2.00000 161 -5.3010 2.00000 162 -5.2548 2.00000 163 -5.2299 2.00000 164 -5.1870 2.00000 165 -5.1507 2.00000 166 -5.1355 2.00000 167 -5.1257 2.00000 168 -5.0942 2.00000 169 -5.0639 2.00000 170 -5.0470 2.00000 171 -5.0437 2.00000 172 -5.0282 2.00000 173 -4.9965 2.00000 174 -4.9464 2.00000 175 -4.9330 2.00000 176 -4.9160 2.00000 177 -4.8798 2.00000 178 -4.8616 2.00000 179 -4.8464 2.00000 180 -4.8049 2.00000 181 -4.7771 2.00000 182 -4.7712 2.00000 183 -4.7678 2.00000 184 -4.7344 2.00000 185 -4.7192 2.00000 186 -4.6996 2.00000 187 -4.6637 2.00000 188 -4.6593 2.00000 189 -4.6352 2.00000 190 -4.5997 2.00000 191 -4.5697 2.00000 192 -4.5409 2.00000 193 -4.5369 2.00000 194 -4.5095 2.00000 195 -4.4703 2.00000 196 -4.4417 2.00000 197 -4.4228 2.00000 198 -4.4034 2.00000 199 -4.3709 2.00000 200 -4.3226 2.00000 201 -4.3097 2.00000 202 -4.2720 2.00000 203 -4.2561 2.00000 204 -4.2182 2.00000 205 -4.2112 2.00000 206 -4.1912 2.00000 207 -4.1859 2.00000 208 -4.1496 2.00000 209 -4.1330 2.00000 210 -4.1092 2.00000 211 -4.0951 2.00000 212 -4.0850 2.00000 213 -4.0551 2.00000 214 -4.0339 2.00000 215 -4.0101 2.00000 216 -3.9978 2.00000 217 -3.9761 2.00000 218 -3.9614 2.00000 219 -3.9452 2.00000 220 -3.9035 2.00000 221 -3.9019 2.00000 222 -3.8833 2.00000 223 -3.8627 2.00000 224 -3.8276 2.00000 225 -3.8021 2.00000 226 -3.7709 2.00000 227 -3.7387 2.00000 228 -3.7187 2.00000 229 -3.6902 2.00000 230 -3.6762 2.00000 231 -3.6621 2.00000 232 -3.6439 2.00000 233 -3.6166 2.00000 234 -3.6072 2.00000 235 -3.5641 2.00000 236 -3.5565 2.00000 237 -3.5041 2.00000 238 -3.4633 2.00000 239 -3.4479 2.00000 240 -3.4229 2.00000 241 -3.4036 2.00000 242 -3.3810 2.00000 243 -3.3632 2.00000 244 -3.3507 2.00000 245 -3.3197 2.00000 246 -3.2790 2.00000 247 -3.2688 2.00000 248 -3.2579 2.00000 249 -3.2450 2.00000 250 -3.2323 2.00000 251 -3.2012 2.00000 252 -3.1924 2.00000 253 -3.1522 2.00000 254 -3.1319 2.00000 255 -3.1250 2.00000 256 -3.0952 2.00000 257 -3.0813 2.00000 258 -3.0754 2.00000 259 -3.0434 2.00000 260 -3.0129 2.00000 261 -2.9987 2.00000 262 -2.9731 2.00000 263 -2.9500 2.00000 264 -2.9242 2.00000 265 -2.9142 2.00000 266 -2.8596 2.00000 267 -2.8523 2.00000 268 -2.8370 2.00000 269 -2.7900 2.00000 270 -2.7450 2.00000 271 -2.7006 2.00000 272 -2.6633 2.00000 273 -2.6323 2.00000 274 -2.6265 2.00000 275 -2.6125 2.00000 276 -2.4908 2.00000 277 -2.4769 2.00000 278 -2.4568 2.00000 279 -1.7647 2.00845 280 -1.4931 1.99276 281 2.5756 -0.00000 282 3.1333 -0.00000 283 3.5881 -0.00000 284 3.6255 -0.00000 285 3.7551 -0.00000 286 4.1031 0.00000 287 4.1288 0.00000 288 4.5767 0.00000 289 4.6045 0.00000 290 4.7275 0.00000 291 4.7748 0.00000 292 4.7883 0.00000 293 4.8648 0.00000 294 5.1254 0.00000 295 5.1561 0.00000 296 5.3051 0.00000 297 5.4099 0.00000 298 5.4609 0.00000 299 5.5273 0.00000 300 5.5774 0.00000 301 5.5967 0.00000 302 5.6749 0.00000 303 5.6975 0.00000 304 5.7287 0.00000 305 5.8308 0.00000 306 5.8794 0.00000 307 5.9126 0.00000 308 5.9669 0.00000 309 5.9749 0.00000 310 6.0651 0.00000 311 6.1143 0.00000 312 6.1924 0.00000 313 6.2381 0.00000 314 6.2580 0.00000 315 6.3392 0.00000 316 6.3921 0.00000 317 6.4145 0.00000 318 6.4426 0.00000 319 6.4561 0.00000 320 6.4904 0.00000 321 6.5228 0.00000 322 6.5545 0.00000 323 6.5741 0.00000 324 6.5918 0.00000 325 6.6275 0.00000 326 6.6530 0.00000 327 6.6855 0.00000 328 6.7467 0.00000 329 6.7793 0.00000 330 6.8010 0.00000 331 6.8205 0.00000 332 6.8646 0.00000 333 6.8714 0.00000 334 6.8927 0.00000 335 6.9666 0.00000 336 6.9789 0.00000 337 7.0206 0.00000 338 7.0384 0.00000 339 7.0825 0.00000 k-point 4 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -22.3441 2.00000 2 -21.8415 2.00000 3 -21.6857 2.00000 4 -21.6715 2.00000 5 -21.6034 2.00000 6 -21.5316 2.00000 7 -21.5252 2.00000 8 -21.4573 2.00000 9 -21.4555 2.00000 10 -21.4045 2.00000 11 -21.3624 2.00000 12 -21.3018 2.00000 13 -21.2753 2.00000 14 -21.1989 2.00000 15 -21.1593 2.00000 16 -21.1385 2.00000 17 -21.0457 2.00000 18 -21.0034 2.00000 19 -20.9743 2.00000 20 -20.8868 2.00000 21 -20.8680 2.00000 22 -20.7999 2.00000 23 -20.7586 2.00000 24 -20.6868 2.00000 25 -20.6395 2.00000 26 -20.6041 2.00000 27 -20.5567 2.00000 28 -20.4919 2.00000 29 -20.4482 2.00000 30 -20.4246 2.00000 31 -20.3743 2.00000 32 -20.3480 2.00000 33 -20.3271 2.00000 34 -20.2870 2.00000 35 -20.2447 2.00000 36 -20.1725 2.00000 37 -20.1370 2.00000 38 -20.1018 2.00000 39 -20.0909 2.00000 40 -20.0836 2.00000 41 -20.0648 2.00000 42 -20.0536 2.00000 43 -20.0055 2.00000 44 -19.9799 2.00000 45 -19.9528 2.00000 46 -19.9350 2.00000 47 -19.9325 2.00000 48 -19.8869 2.00000 49 -19.8660 2.00000 50 -19.8583 2.00000 51 -19.8551 2.00000 52 -19.8450 2.00000 53 -19.8257 2.00000 54 -19.8153 2.00000 55 -19.7974 2.00000 56 -19.7793 2.00000 57 -19.7709 2.00000 58 -19.7573 2.00000 59 -19.7378 2.00000 60 -19.7345 2.00000 61 -19.7310 2.00000 62 -19.7146 2.00000 63 -19.6897 2.00000 64 -19.6530 2.00000 65 -19.6361 2.00000 66 -19.6284 2.00000 67 -19.6063 2.00000 68 -19.5309 2.00000 69 -19.3635 2.00000 70 -18.5148 2.00000 71 -11.3187 2.00000 72 -11.1644 2.00000 73 -11.1039 2.00000 74 -11.0460 2.00000 75 -11.0339 2.00000 76 -10.8477 2.00000 77 -10.7894 2.00000 78 -10.7471 2.00000 79 -10.7043 2.00000 80 -10.6608 2.00000 81 -10.4546 2.00000 82 -10.3423 2.00000 83 -10.2744 2.00000 84 -10.2488 2.00000 85 -9.9395 2.00000 86 -9.9166 2.00000 87 -9.7911 2.00000 88 -9.6884 2.00000 89 -9.4842 2.00000 90 -9.4143 2.00000 91 -9.3471 2.00000 92 -9.2197 2.00000 93 -9.1705 2.00000 94 -9.0684 2.00000 95 -9.0430 2.00000 96 -8.9157 2.00000 97 -8.8527 2.00000 98 -8.7555 2.00000 99 -8.7372 2.00000 100 -8.7066 2.00000 101 -8.6767 2.00000 102 -8.5446 2.00000 103 -8.4849 2.00000 104 -8.4683 2.00000 105 -8.4441 2.00000 106 -8.3924 2.00000 107 -8.3700 2.00000 108 -8.3658 2.00000 109 -8.3345 2.00000 110 -8.1992 2.00000 111 -8.1504 2.00000 112 -7.9789 2.00000 113 -7.9723 2.00000 114 -7.9553 2.00000 115 -7.9428 2.00000 116 -7.8977 2.00000 117 -7.8740 2.00000 118 -7.8700 2.00000 119 -7.8374 2.00000 120 -7.8314 2.00000 121 -7.7858 2.00000 122 -7.7709 2.00000 123 -7.7575 2.00000 124 -7.7440 2.00000 125 -7.7216 2.00000 126 -7.6688 2.00000 127 -7.6594 2.00000 128 -7.6256 2.00000 129 -7.6025 2.00000 130 -7.5884 2.00000 131 -7.5184 2.00000 132 -7.5069 2.00000 133 -7.4982 2.00000 134 -7.4451 2.00000 135 -7.4075 2.00000 136 -7.3849 2.00000 137 -7.3744 2.00000 138 -7.1231 2.00000 139 -7.0649 2.00000 140 -7.0609 2.00000 141 -6.8698 2.00000 142 -6.5978 2.00000 143 -6.0308 2.00000 144 -5.9338 2.00000 145 -5.7792 2.00000 146 -5.6882 2.00000 147 -5.6546 2.00000 148 -5.6461 2.00000 149 -5.6113 2.00000 150 -5.6021 2.00000 151 -5.5648 2.00000 152 -5.5085 2.00000 153 -5.4955 2.00000 154 -5.4596 2.00000 155 -5.4391 2.00000 156 -5.3941 2.00000 157 -5.3574 2.00000 158 -5.3552 2.00000 159 -5.3240 2.00000 160 -5.3014 2.00000 161 -5.2760 2.00000 162 -5.2607 2.00000 163 -5.2324 2.00000 164 -5.1912 2.00000 165 -5.1867 2.00000 166 -5.1701 2.00000 167 -5.1550 2.00000 168 -5.1187 2.00000 169 -5.0918 2.00000 170 -5.0875 2.00000 171 -5.0524 2.00000 172 -5.0167 2.00000 173 -4.9920 2.00000 174 -4.9555 2.00000 175 -4.9276 2.00000 176 -4.8905 2.00000 177 -4.8851 2.00000 178 -4.8574 2.00000 179 -4.8440 2.00000 180 -4.8303 2.00000 181 -4.7945 2.00000 182 -4.7766 2.00000 183 -4.7553 2.00000 184 -4.7398 2.00000 185 -4.7271 2.00000 186 -4.7175 2.00000 187 -4.6865 2.00000 188 -4.6487 2.00000 189 -4.6279 2.00000 190 -4.6048 2.00000 191 -4.5782 2.00000 192 -4.5265 2.00000 193 -4.5010 2.00000 194 -4.4767 2.00000 195 -4.4513 2.00000 196 -4.4280 2.00000 197 -4.3899 2.00000 198 -4.3582 2.00000 199 -4.3414 2.00000 200 -4.3123 2.00000 201 -4.2923 2.00000 202 -4.2458 2.00000 203 -4.2330 2.00000 204 -4.2187 2.00000 205 -4.2114 2.00000 206 -4.1794 2.00000 207 -4.1691 2.00000 208 -4.1562 2.00000 209 -4.1352 2.00000 210 -4.1183 2.00000 211 -4.1094 2.00000 212 -4.0947 2.00000 213 -4.0729 2.00000 214 -4.0542 2.00000 215 -4.0025 2.00000 216 -3.9822 2.00000 217 -3.9737 2.00000 218 -3.9395 2.00000 219 -3.9154 2.00000 220 -3.8963 2.00000 221 -3.8835 2.00000 222 -3.8561 2.00000 223 -3.8413 2.00000 224 -3.8222 2.00000 225 -3.8102 2.00000 226 -3.8006 2.00000 227 -3.7905 2.00000 228 -3.7565 2.00000 229 -3.7405 2.00000 230 -3.7130 2.00000 231 -3.6961 2.00000 232 -3.6860 2.00000 233 -3.6449 2.00000 234 -3.6309 2.00000 235 -3.5783 2.00000 236 -3.5594 2.00000 237 -3.5306 2.00000 238 -3.5179 2.00000 239 -3.4686 2.00000 240 -3.4630 2.00000 241 -3.4258 2.00000 242 -3.3812 2.00000 243 -3.3607 2.00000 244 -3.3485 2.00000 245 -3.3258 2.00000 246 -3.2783 2.00000 247 -3.2720 2.00000 248 -3.2194 2.00000 249 -3.2058 2.00000 250 -3.1780 2.00000 251 -3.1606 2.00000 252 -3.1433 2.00000 253 -3.1287 2.00000 254 -3.1208 2.00000 255 -3.0983 2.00000 256 -3.0766 2.00000 257 -3.0609 2.00000 258 -3.0523 2.00000 259 -3.0392 2.00000 260 -3.0215 2.00000 261 -3.0048 2.00000 262 -2.9706 2.00000 263 -2.9394 2.00000 264 -2.9312 2.00000 265 -2.8915 2.00000 266 -2.8806 2.00000 267 -2.8596 2.00000 268 -2.8477 2.00000 269 -2.8221 2.00000 270 -2.7599 2.00000 271 -2.7082 2.00000 272 -2.6930 2.00000 273 -2.6314 2.00000 274 -2.5884 2.00000 275 -2.5720 2.00000 276 -2.5493 2.00000 277 -2.5143 2.00000 278 -2.4768 2.00000 279 -1.7651 2.00838 280 -1.4924 1.99107 281 2.6838 -0.00000 282 3.3339 -0.00000 283 3.6745 -0.00000 284 4.0001 0.00000 285 4.0218 0.00000 286 4.0565 0.00000 287 4.0902 0.00000 288 4.1917 0.00000 289 4.4503 0.00000 290 4.4919 0.00000 291 4.5371 0.00000 292 4.6492 0.00000 293 4.7373 0.00000 294 4.9136 0.00000 295 5.0037 0.00000 296 5.1418 0.00000 297 5.2311 0.00000 298 5.3029 0.00000 299 5.4172 0.00000 300 5.5637 0.00000 301 5.6171 0.00000 302 5.6277 0.00000 303 5.6889 0.00000 304 5.8263 0.00000 305 5.9009 0.00000 306 5.9524 0.00000 307 6.0420 0.00000 308 6.0958 0.00000 309 6.1783 0.00000 310 6.2277 0.00000 311 6.2542 0.00000 312 6.3254 0.00000 313 6.3345 0.00000 314 6.3613 0.00000 315 6.3999 0.00000 316 6.4341 0.00000 317 6.4734 0.00000 318 6.5060 0.00000 319 6.5255 0.00000 320 6.5356 0.00000 321 6.5899 0.00000 322 6.6127 0.00000 323 6.6631 0.00000 324 6.6801 0.00000 325 6.7079 0.00000 326 6.7460 0.00000 327 6.7617 0.00000 328 6.8029 0.00000 329 6.8066 0.00000 330 6.8313 0.00000 331 6.8727 0.00000 332 6.8930 0.00000 333 6.8996 0.00000 334 6.9359 0.00000 335 6.9581 0.00000 336 6.9828 0.00000 337 7.0001 0.00000 338 7.0220 0.00000 339 7.0541 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 19.204 26.799 -0.002 -0.001 -0.001 -0.003 -0.001 -0.002 26.799 37.401 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003 -0.002 -0.003 4.282 -0.000 0.000 7.987 -0.000 0.000 -0.001 -0.001 -0.000 4.282 -0.000 -0.000 7.986 -0.000 -0.001 -0.001 0.000 -0.000 4.282 0.000 -0.000 7.986 -0.003 -0.005 7.987 -0.000 0.000 14.905 -0.001 0.000 -0.001 -0.002 -0.000 7.986 -0.000 -0.001 14.904 -0.001 -0.002 -0.003 0.000 -0.000 7.986 0.000 -0.001 14.905 total augmentation occupancy for first ion, spin component: 1 13.358 -7.079 0.199 0.012 0.077 -0.081 -0.006 -0.034 -7.079 3.882 -0.118 -0.008 -0.043 0.047 0.004 0.020 0.199 -0.118 5.980 0.060 -0.120 -1.969 -0.016 0.046 0.012 -0.008 0.060 6.442 0.021 -0.016 -2.148 -0.009 0.077 -0.043 -0.120 0.021 5.978 0.046 -0.009 -1.966 -0.081 0.047 -1.969 -0.016 0.046 0.668 0.005 -0.018 -0.006 0.004 -0.016 -2.148 -0.009 0.005 0.736 0.003 -0.034 0.020 0.046 -0.009 -1.966 -0.018 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 57527.29804 57545.50547-69145.27507 -46.32614 337.04478 -113.89459 Hartree 67515.42896 67254.96703-56884.62918 15.72520 399.41055 -87.22453 E(xc) -2609.20291 -2607.71792 -2609.05119 0.60447 -0.23740 -0.15903 Local ************************118125.05232 41.81803 -760.86686 175.39109 n-local -799.76129 -793.98905 -781.84583 -10.77062 -5.52373 0.79953 augment 335.49150 331.59743 329.99603 0.74424 2.17667 1.41425 Kinetic 10524.42132 10466.02678 10435.05898 11.11984 33.75563 16.39305 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -27.0712604 -28.3560656 -47.0967407 12.9150234 5.7596402 -7.2802411 in kB -19.4978489 -20.4232191 -33.9210336 9.3019376 4.1483327 -5.2435328 external PRESSURE = -24.6140339 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 ----------------------------------------------------------------------------------------------- 0.461E+01 0.108E+02 0.737E+02 -.416E+01 -.100E+02 -.736E+02 -.444E+00 -.722E+00 -.645E-01 -.472E-04 -.833E-04 -.148E-03 0.228E+01 0.775E+01 0.231E+03 -.243E+01 -.754E+01 -.231E+03 0.824E-01 -.259E+00 -.335E+00 -.573E-05 -.321E-04 0.119E-03 0.423E+02 0.555E+02 -.456E+03 -.423E+02 -.566E+02 0.456E+03 -.108E+00 0.996E+00 -.281E+00 0.293E-04 -.110E-03 0.384E-03 0.234E+01 -.914E+01 0.508E+03 -.267E+01 0.118E+02 -.509E+03 0.321E+00 -.271E+01 0.144E+01 -.203E-04 -.607E-04 0.274E-03 0.178E+02 -.323E+00 -.757E+02 -.150E+02 0.153E+01 0.764E+02 -.297E+01 -.726E+00 -.134E+01 -.826E-04 -.365E-04 -.197E-03 0.815E+01 0.279E+00 0.375E+03 -.796E+01 -.102E+00 -.376E+03 -.196E+00 -.159E+00 0.269E+00 -.409E-04 -.643E-04 0.369E-03 -.960E+01 0.519E+01 -.216E+03 0.318E+01 -.248E+01 0.217E+03 0.649E+01 -.263E+01 -.114E+01 -.380E-05 -.382E-04 0.353E-04 -.292E+00 0.620E-01 0.748E+02 0.175E+00 -.267E+00 -.745E+02 0.123E-01 -.141E-01 0.552E-03 -.353E-04 0.766E-04 -.138E-03 -.359E+00 0.566E+01 0.228E+03 0.245E+00 -.531E+01 -.227E+03 0.949E-01 -.353E+00 -.283E+00 -.863E-05 0.303E-04 0.128E-03 0.186E+02 -.667E+02 -.465E+03 -.199E+02 0.651E+02 0.463E+03 0.166E+01 0.154E+01 0.225E+01 -.127E-04 0.118E-03 0.443E-03 0.314E+01 -.145E+02 0.509E+03 -.337E+01 0.171E+02 -.511E+03 0.231E+00 -.262E+01 0.159E+01 -.333E-04 0.143E-03 0.148E-03 0.105E+02 0.361E+01 -.102E+03 -.991E+01 -.390E+01 0.101E+03 -.321E+00 0.170E+00 0.612E+00 -.749E-04 0.582E-04 -.181E-03 0.662E+01 -.218E+01 0.374E+03 -.656E+01 0.217E+01 -.374E+03 -.744E-01 -.223E-01 0.351E+00 -.511E-04 0.520E-04 0.344E-03 0.119E+01 0.185E+02 -.273E+03 -.565E+00 -.179E+02 0.274E+03 -.529E+00 -.808E+00 -.112E+01 0.487E-04 0.506E-04 0.267E-04 -.380E+01 -.177E+01 0.813E+02 0.386E+01 0.131E+01 -.817E+02 -.435E-01 0.415E+00 0.230E+00 0.530E-04 -.938E-04 -.142E-03 -.645E+01 0.632E+01 0.227E+03 0.645E+01 -.603E+01 -.227E+03 0.792E-01 -.315E+00 0.222E+00 0.169E-05 -.146E-04 0.141E-03 -.471E+02 0.865E+02 -.491E+03 0.443E+02 -.827E+02 0.488E+03 0.297E+01 -.374E+01 0.234E+01 -.243E-04 -.102E-03 0.207E-03 -.587E+01 -.435E+01 0.511E+03 0.548E+01 0.713E+01 -.513E+03 0.430E+00 -.281E+01 0.155E+01 -.280E-04 -.706E-04 0.372E-03 0.151E+01 -.167E+02 -.651E+02 -.215E+01 0.179E+02 0.648E+02 0.365E+00 -.352E+00 0.145E+00 0.897E-04 0.811E-05 -.214E-03 -.125E+01 0.701E+00 0.381E+03 0.129E+01 -.679E+00 -.381E+03 -.191E-01 0.330E-01 -.356E+00 0.627E-04 -.873E-04 0.365E-03 -.992E+01 -.226E+02 -.227E+03 0.127E+02 0.224E+02 0.225E+03 -.277E+01 0.217E+00 0.141E+01 0.181E-04 -.239E-04 -.110E-04 -.271E+01 -.839E+01 0.747E+02 0.252E+01 0.740E+01 -.744E+02 0.121E+00 0.912E+00 -.232E+00 0.381E-04 0.713E-04 -.866E-04 0.274E-01 0.454E+01 0.232E+03 0.339E+00 -.432E+01 -.233E+03 -.311E+00 -.197E+00 0.225E+00 0.989E-05 0.308E-04 0.159E-03 -.353E+02 -.747E+02 -.476E+03 0.307E+02 0.760E+02 0.480E+03 0.435E+01 -.140E+01 -.387E+01 -.313E-04 0.116E-03 0.378E-03 -.663E+01 -.678E+01 0.512E+03 0.610E+01 0.957E+01 -.514E+03 0.568E+00 -.279E+01 0.157E+01 -.235E-04 0.169E-03 0.279E-03 -.335E+01 0.387E+01 -.103E+03 0.231E+01 -.535E+01 0.101E+03 0.137E+01 0.827E+00 0.234E+01 0.765E-04 -.127E-05 -.162E-03 -.264E+01 -.643E+01 0.385E+03 0.243E+01 0.607E+01 -.385E+03 0.216E+00 0.367E+00 -.941E-01 0.718E-04 0.693E-04 0.338E-03 -.243E+02 0.159E+02 -.279E+03 0.217E+02 -.167E+02 0.279E+03 0.265E+01 0.704E+00 0.756E+00 -.392E-04 0.373E-04 0.334E-04 -.262E+02 0.240E+02 -.553E+03 0.298E+02 -.234E+02 0.551E+03 -.367E+01 -.505E+00 0.252E+01 0.381E-04 0.438E-04 0.436E-03 -.266E+01 0.667E+02 -.570E+03 0.118E+00 -.651E+02 0.567E+03 0.254E+01 -.107E+01 0.325E+01 -.408E-04 -.113E-03 0.525E-03 0.586E+02 -.443E+02 -.583E+03 -.501E+02 0.413E+02 0.578E+03 -.794E+01 0.330E+01 0.516E+01 -.524E-04 0.390E-04 0.524E-03 0.765E+02 -.482E+02 0.903E+03 -.964E+02 0.413E+02 -.928E+03 0.198E+02 0.691E+01 0.256E+02 0.634E-04 -.777E-04 -.716E-05 0.519E+02 -.256E+02 -.115E+03 -.622E+02 0.378E+02 0.127E+03 0.102E+02 -.121E+02 -.130E+02 -.155E-03 -.114E-03 -.244E-03 0.108E+03 0.536E+01 0.458E+03 -.132E+03 -.707E+01 -.457E+03 0.240E+02 0.173E+01 -.312E+00 -.652E-04 -.876E-04 0.360E-03 0.846E+02 0.971E+02 -.345E+03 -.933E+02 -.107E+03 0.326E+03 0.869E+01 0.102E+02 0.187E+02 -.301E-04 -.248E-03 0.215E-03 -.379E+02 0.794E+02 0.863E+03 0.314E+02 -.108E+03 -.849E+03 0.656E+01 0.291E+02 -.145E+02 -.852E-05 -.255E-03 0.148E-04 -.624E+02 -.288E+02 0.700E+02 0.808E+02 0.384E+02 -.790E+02 -.184E+02 -.974E+01 0.888E+01 -.108E-03 -.132E-03 -.369E-03 -.857E+02 0.655E+01 0.447E+03 0.107E+03 -.912E+01 -.447E+03 -.211E+02 0.249E+01 -.127E+00 -.435E-05 -.647E-04 0.435E-03 0.204E+02 -.274E+02 -.628E+03 -.120E+02 0.146E+02 0.645E+03 -.842E+01 0.128E+02 -.162E+02 0.121E-04 0.276E-04 0.490E-03 0.167E+02 0.975E+02 0.708E+03 -.204E+02 -.120E+03 -.713E+03 0.370E+01 0.230E+02 0.431E+01 -.956E-04 -.932E-04 0.602E-03 0.626E+02 -.803E+01 -.941E+02 -.765E+02 0.509E+01 0.786E+02 0.134E+02 0.225E+01 0.167E+02 0.123E-03 -.806E-04 -.411E-03 0.167E+02 -.936E+02 0.641E+03 -.185E+02 0.115E+03 -.636E+03 0.174E+01 -.212E+02 -.449E+01 -.997E-04 -.845E-04 0.525E-03 0.463E+02 -.850E+02 -.326E+03 -.516E+02 0.102E+03 0.342E+03 0.525E+01 -.173E+02 -.164E+02 -.128E-03 -.857E-04 -.179E-03 -.215E+02 0.975E+02 0.160E+03 0.283E+02 -.119E+03 -.150E+03 -.678E+01 0.217E+02 -.905E+01 -.184E-04 -.749E-04 -.935E-04 0.792E+02 0.879E+02 -.864E+03 -.824E+02 -.719E+02 0.895E+03 0.311E+01 -.161E+02 -.310E+02 0.117E-03 -.202E-03 0.475E-03 -.255E+02 -.455E+02 0.303E+03 0.320E+02 0.586E+02 -.314E+03 -.655E+01 -.131E+02 0.106E+02 -.199E-04 -.110E-03 0.273E-04 -.597E+02 0.111E+03 -.945E+03 0.636E+02 -.118E+03 0.967E+03 -.396E+01 0.706E+01 -.224E+02 -.584E-04 0.345E-05 0.439E-03 0.898E+02 -.468E+02 0.892E+03 -.116E+03 0.423E+02 -.912E+03 0.262E+02 0.445E+01 0.204E+02 0.199E-03 -.126E-03 0.450E-03 0.729E+02 -.452E+02 -.684E+02 -.883E+02 0.543E+02 0.778E+02 0.151E+02 -.899E+01 -.981E+01 -.127E-03 0.889E-04 -.305E-03 0.103E+03 -.252E+00 0.455E+03 -.127E+03 -.121E+01 -.455E+03 0.241E+02 0.152E+01 -.498E+00 -.652E-04 0.108E-03 0.382E-03 -.688E+02 -.643E+01 -.436E+03 0.850E+02 -.734E+01 0.423E+03 -.162E+02 0.138E+02 0.136E+02 0.461E-04 0.333E-03 0.215E-03 -.459E+02 0.852E+02 0.860E+03 0.401E+02 -.114E+03 -.844E+03 0.583E+01 0.288E+02 -.159E+02 0.226E-04 0.359E-03 -.383E-04 -.517E+02 -.408E+02 0.593E+02 0.662E+02 0.514E+02 -.702E+02 -.145E+02 -.104E+02 0.110E+02 -.998E-04 0.174E-03 -.218E-03 -.892E+02 0.386E+01 0.447E+03 0.111E+03 -.558E+01 -.447E+03 -.219E+02 0.169E+01 -.256E+00 -.163E-04 0.259E-04 0.422E-03 -.678E+02 0.799E+02 -.702E+03 0.882E+02 -.882E+02 0.719E+03 -.203E+02 0.828E+01 -.169E+02 0.243E-05 -.109E-04 0.416E-03 0.995E+01 0.949E+02 0.694E+03 -.122E+02 -.118E+03 -.696E+03 0.224E+01 0.232E+02 0.241E+01 -.110E-03 0.207E-03 0.568E-03 0.459E+02 0.298E+02 -.145E+03 -.572E+02 -.339E+02 0.127E+03 0.115E+02 0.422E+01 0.170E+02 0.973E-04 0.104E-03 -.201E-03 0.183E+02 -.985E+02 0.647E+03 -.199E+02 0.120E+03 -.643E+03 0.162E+01 -.211E+02 -.382E+01 -.123E-03 0.109E-03 0.411E-03 0.568E+02 0.895E+01 -.404E+03 -.685E+02 -.673E+01 0.422E+03 0.118E+02 -.222E+01 -.171E+02 -.939E-04 0.113E-03 -.111E-03 -.357E+02 0.767E+02 0.131E+03 0.451E+02 -.958E+02 -.118E+03 -.935E+01 0.192E+02 -.133E+02 0.424E-05 0.516E-04 -.133E-03 -.411E+02 -.394E+02 0.345E+03 0.520E+02 0.499E+02 -.361E+03 -.109E+02 -.104E+02 0.158E+02 0.407E-05 0.698E-04 0.899E-04 -.103E+03 -.636E+02 -.942E+03 0.113E+03 0.702E+02 0.965E+03 -.101E+02 -.670E+01 -.236E+02 0.774E-04 0.608E-04 0.801E-03 0.685E+02 -.479E+02 0.909E+03 -.899E+02 0.412E+02 -.934E+03 0.214E+02 0.665E+01 0.248E+02 -.261E-04 -.332E-04 0.206E-03 0.535E+02 -.178E+02 -.118E+03 -.666E+02 0.315E+02 0.132E+03 0.132E+02 -.138E+02 -.144E+02 0.185E-03 -.155E-03 -.313E-03 0.600E+02 0.410E+02 0.545E+03 -.762E+02 -.518E+02 -.557E+03 0.162E+02 0.108E+02 0.121E+02 0.649E-04 -.931E-04 0.463E-03 -.187E+02 0.110E+03 -.348E+03 0.841E+01 -.125E+03 0.329E+03 0.104E+02 0.144E+02 0.187E+02 0.127E-03 -.258E-03 0.109E-03 -.577E+02 0.823E+02 0.856E+03 0.544E+02 -.111E+03 -.839E+03 0.331E+01 0.289E+02 -.167E+02 0.176E-03 -.248E-03 0.197E-03 -.783E+02 -.457E+02 0.117E+03 0.963E+02 0.571E+02 -.130E+03 -.180E+02 -.115E+02 0.135E+02 0.732E-04 -.127E-03 -.310E-03 -.327E+02 0.437E+02 0.344E+03 0.398E+02 -.561E+02 -.329E+03 -.714E+01 0.123E+02 -.157E+02 0.244E-04 -.890E-04 0.324E-03 -.741E+02 -.103E+03 -.495E+03 0.836E+02 0.127E+03 0.489E+03 -.942E+01 -.239E+02 0.582E+01 -.987E-04 -.773E-04 0.350E-03 0.477E-01 0.701E+02 0.696E+03 0.377E+00 -.869E+02 -.700E+03 -.365E+00 0.168E+02 0.361E+01 0.100E-03 -.148E-03 0.512E-03 0.781E+01 0.623E+02 -.127E+03 -.120E+02 -.782E+02 0.113E+03 0.526E+01 0.156E+02 0.123E+02 -.165E-03 -.151E-03 -.129E-03 0.547E+01 -.823E+02 0.643E+03 -.829E+01 0.102E+03 -.638E+03 0.277E+01 -.197E+02 -.495E+01 0.583E-04 -.134E-03 0.654E-03 -.672E+01 -.145E+03 -.321E+03 -.683E+00 0.166E+03 0.335E+03 0.744E+01 -.211E+02 -.141E+02 0.169E-03 -.219E-04 -.175E-03 -.310E+02 0.590E+02 0.147E+03 0.362E+02 -.741E+02 -.135E+03 -.526E+01 0.152E+02 -.119E+02 -.751E-05 -.624E-04 0.151E-04 0.145E+02 0.212E+03 -.904E+03 -.200E+02 -.236E+03 0.919E+03 0.548E+01 0.241E+02 -.156E+02 -.408E-04 -.171E-03 0.532E-03 -.146E+02 -.617E+02 0.290E+03 0.180E+02 0.779E+02 -.299E+03 -.334E+01 -.163E+02 0.899E+01 0.633E-04 -.907E-04 0.426E-04 0.773E+02 0.112E+03 -.100E+04 -.908E+02 -.113E+03 0.103E+04 0.134E+02 0.106E+01 -.301E+02 0.873E-04 -.258E-03 0.877E-03 0.705E+02 -.469E+02 0.905E+03 -.927E+02 0.410E+02 -.929E+03 0.222E+02 0.589E+01 0.239E+02 -.425E-04 -.208E-03 0.643E-03 0.460E+02 -.586E+02 -.111E+03 -.572E+02 0.708E+02 0.126E+03 0.110E+02 -.121E+02 -.154E+02 0.171E-03 0.136E-03 -.352E-03 0.623E+02 0.448E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.159E+02 0.120E+02 0.140E+02 0.530E-04 0.779E-04 0.510E-03 -.176E+02 0.451E+01 -.491E+03 0.187E+02 -.200E+02 0.480E+03 -.904E+00 0.156E+02 0.107E+02 -.527E-04 0.224E-03 0.304E-03 -.553E+02 0.822E+02 0.856E+03 0.509E+02 -.111E+03 -.840E+03 0.440E+01 0.289E+02 -.166E+02 0.117E-03 0.377E-03 0.269E-03 -.600E+02 -.361E+02 0.809E+02 0.751E+02 0.481E+02 -.939E+02 -.151E+02 -.119E+02 0.129E+02 0.491E-04 0.153E-03 -.136E-03 -.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.134E+02 0.431E-04 0.707E-04 0.334E-03 -.108E+03 0.575E+02 -.649E+03 0.127E+03 -.654E+02 0.657E+03 -.185E+02 0.803E+01 -.773E+01 -.134E-03 -.352E-04 0.149E-03 0.455E+01 0.491E+02 0.702E+03 -.461E+01 -.641E+02 -.706E+03 0.130E+00 0.150E+02 0.382E+01 0.103E-03 0.219E-03 0.425E-03 0.448E+02 0.632E+02 -.179E+03 -.584E+02 -.772E+02 0.163E+03 0.128E+02 0.143E+02 0.173E+02 -.577E-04 0.182E-03 -.220E-03 0.115E+01 -.922E+02 0.655E+03 -.332E+01 0.113E+03 -.651E+03 0.211E+01 -.205E+02 -.395E+01 0.900E-04 0.128E-03 0.525E-03 0.270E+02 0.172E+02 -.389E+03 -.373E+02 -.108E+02 0.402E+03 0.103E+02 -.638E+01 -.125E+02 0.138E-03 0.507E-04 -.850E-04 -.360E+02 0.228E+02 0.127E+03 0.457E+02 -.303E+02 -.113E+03 -.975E+01 0.742E+01 -.144E+02 -.389E-05 0.789E-04 -.181E-05 0.560E+02 -.898E+02 -.637E+03 -.678E+02 0.876E+02 0.615E+03 0.111E+02 0.192E+01 0.224E+02 0.799E-04 0.241E-03 0.693E-03 -.232E+02 -.527E+02 0.302E+03 0.288E+02 0.658E+02 -.313E+03 -.564E+01 -.131E+02 0.113E+02 0.454E-04 0.105E-03 0.103E-03 0.654E+02 -.130E+03 -.844E+03 -.696E+02 0.142E+03 0.861E+03 0.548E+01 -.125E+02 -.166E+02 -.208E-03 0.324E-03 0.973E-03 0.199E+02 0.893E+02 -.946E+03 -.144E+02 -.952E+02 0.966E+03 -.587E+01 0.663E+01 -.196E+02 -.653E-04 -.148E-03 0.919E-03 0.703E+01 -.371E+01 -.492E+03 -.287E+02 0.279E+02 0.484E+03 0.216E+02 -.243E+02 0.725E+01 0.159E-03 -.212E-03 0.368E-03 -.761E+02 -.161E+03 -.950E+03 0.102E+03 0.154E+03 0.977E+03 -.263E+02 0.690E+01 -.277E+02 -.218E-03 -.654E-04 0.386E-03 -.981E+02 0.817E+01 -.927E+03 0.120E+03 0.231E+02 0.938E+03 -.216E+02 -.313E+02 -.107E+02 -.671E-04 0.223E-04 0.109E-02 0.836E+02 -.149E+03 -.699E+03 -.963E+02 0.171E+03 0.671E+03 0.133E+02 -.226E+02 0.280E+02 -.367E-04 0.201E-03 0.855E-03 -.480E+02 0.215E+02 -.908E+03 0.279E+02 -.381E+02 0.926E+03 0.188E+02 0.172E+02 -.192E+02 -.142E-03 -.621E-04 0.542E-03 0.960E+02 -.106E+03 -.754E+03 -.116E+03 0.116E+03 0.771E+03 0.195E+02 -.982E+01 -.166E+02 -.516E-03 0.191E-03 0.655E-03 -.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.534E+00 -.904E-05 -.569E-04 0.224E-06 -.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.125E-04 -.517E-04 -.328E-04 -.197E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.129E+00 -.215E-05 -.117E-04 0.485E-04 -.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.129E-04 0.665E-04 -.574E-04 -.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 -.102E-04 -.577E-04 0.265E-04 -.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.260E-04 -.595E-04 -.372E-05 -.169E+02 -.484E+02 0.136E+03 0.195E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 -.278E-04 -.344E-04 0.792E-04 -.418E+02 -.148E+02 0.211E+03 0.452E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.201E-04 0.723E-04 -.141E-04 -.318E+02 0.390E+02 -.272E+02 0.375E+02 -.422E+02 0.225E+02 -.565E+01 0.313E+01 0.454E+01 0.331E-04 -.449E-04 0.853E-05 0.456E+02 0.543E+02 -.958E+02 -.514E+02 -.589E+02 0.924E+02 0.577E+01 0.462E+01 0.338E+01 0.129E-04 -.130E-04 0.616E-04 0.479E+02 -.754E+02 -.146E+03 -.529E+02 0.821E+02 0.145E+03 0.501E+01 -.663E+01 0.535E+00 -.178E-04 -.442E-04 0.776E-04 -.253E+02 0.750E+02 -.162E+03 0.278E+02 -.828E+02 0.162E+03 -.242E+01 0.781E+01 -.428E+00 0.618E-05 0.374E-04 0.161E-03 0.277E+02 -.361E+01 -.199E+03 -.316E+02 0.115E+01 0.206E+03 0.399E+01 0.252E+01 -.659E+01 0.142E-04 0.246E-04 0.155E-03 -.858E+02 -.192E+02 -.157E+03 0.922E+02 0.213E+02 0.158E+03 -.736E+01 -.184E+01 -.146E+01 0.780E-05 0.526E-05 0.450E-04 -.422E+02 0.187E+02 -.152E+03 0.453E+02 -.203E+02 0.153E+03 -.476E+01 0.276E+01 -.338E+01 -.699E-04 0.469E-05 0.206E-04 0.460E+02 -.471E+02 -.916E+02 -.458E+02 0.469E+02 0.893E+02 0.242E+01 -.147E+01 0.475E+01 -.503E-04 0.373E-04 0.133E-03 ----------------------------------------------------------------------------------------------- -.114E+03 -.607E+02 0.819E+02 -.107E-12 -.234E-12 0.384E-12 0.114E+03 0.607E+02 -.819E+02 -.573E-03 -.230E-04 0.228E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.23144 1.25624 9.04181 -0.001603 0.073421 0.110959 3.62532 1.19678 7.19420 -0.072039 -0.050599 -0.043152 2.95388 0.86129 14.26627 -0.117579 -0.066320 -0.144868 0.96230 3.86229 3.50492 -0.007325 -0.036981 0.008497 0.89405 3.71081 10.83523 -0.180786 0.476258 -0.630416 3.40850 3.60253 5.35461 -0.013943 0.016829 -0.050202 3.34564 3.37984 12.56578 0.070141 0.085680 0.085587 1.23929 6.13935 8.94711 -0.104650 -0.219923 0.241703 3.68274 6.07182 7.18273 -0.019938 0.000906 0.065993 3.18875 5.77051 14.46222 0.390440 -0.118733 0.146375 1.08982 8.71998 3.43246 -0.003152 -0.008673 -0.008767 0.84398 8.52481 10.85858 0.259972 -0.128803 -0.081760 3.48793 8.48349 5.35145 -0.012645 -0.031070 -0.057072 3.34994 8.18328 12.62684 0.094943 -0.211587 0.040366 6.07189 1.67656 9.05853 0.020395 -0.041935 -0.176951 8.45604 0.95268 7.21879 0.077158 -0.025309 -0.073558 7.92998 1.18271 14.44806 0.106190 0.015361 -0.060933 5.79779 3.58460 3.47826 0.036503 -0.022428 0.016419 5.83046 4.12716 10.79817 -0.282700 0.854136 -0.181392 8.23616 3.37556 5.37470 0.017997 0.053691 -0.054398 8.15243 3.43797 12.55476 -0.011762 0.020780 -0.020580 6.14379 6.60354 9.02142 -0.065320 -0.078393 0.146988 8.51838 5.88055 7.14556 0.055098 0.025228 0.054266 7.97737 6.40049 15.25271 -0.222832 -0.154296 -0.076737 5.86898 8.46188 3.45629 0.037796 0.001717 0.032293 5.73321 9.00119 10.85066 0.329536 -0.657046 0.588327 8.33456 8.27454 5.30321 0.004210 0.002863 -0.079116 8.18116 8.33778 12.75951 0.035526 -0.011698 0.001987 9.40485 3.76925 15.24534 -0.055990 0.045453 0.036484 5.29413 2.08176 15.21336 0.000998 0.534250 0.320680 5.58323 4.95679 16.43224 0.610024 0.331029 -0.374178 0.68013 0.15666 2.41968 -0.010201 -0.013909 0.007279 0.77674 0.28839 10.27115 -0.116699 0.019696 -0.089368 2.92021 2.35439 6.28671 0.004252 0.015095 0.019928 2.94065 1.82084 12.93793 -0.007893 -0.064418 -0.005645 1.48725 2.62644 2.51923 0.007578 0.035980 -0.001341 1.50449 2.70336 9.72062 -0.020797 -0.162336 -0.087762 4.05737 4.77897 6.27447 0.022006 -0.080314 -0.023868 3.48113 4.26509 13.93551 -0.007974 -0.045171 0.032736 4.51547 3.01862 4.31122 0.037497 -0.020809 -0.005032 4.35234 3.66185 11.25916 -0.519318 -0.692502 1.239307 2.15280 4.25210 4.55288 -0.046929 0.021446 0.002578 1.91382 3.96348 12.03257 0.025342 0.012100 0.007439 2.58763 0.69299 8.34567 0.033012 -0.004181 -0.032173 1.47811 0.69328 14.93515 -0.086776 -0.021785 -0.014393 0.11914 1.41836 7.87318 -0.042310 0.026710 -0.041860 8.73738 2.24146 15.42174 -0.005938 0.025820 0.004377 0.47749 5.07869 2.56876 -0.005530 -0.011039 0.010921 0.67346 5.14452 10.10211 -0.265027 0.165653 -0.466817 2.98699 7.24018 6.28258 -0.015377 0.055796 -0.022636 3.67587 6.69715 13.18739 0.028863 0.072251 0.282998 1.59822 7.43957 2.49717 0.005333 -0.005024 0.007321 1.38621 7.59228 9.65365 -0.025506 0.123883 0.037848 4.09230 9.67716 6.28416 0.019087 -0.034550 0.007501 3.65859 9.20091 13.85676 0.007734 0.021241 0.008925 4.62673 7.89546 4.34654 0.019768 0.003449 0.014776 4.26854 8.48829 11.32903 0.213958 0.082997 -0.191785 2.25809 9.11915 4.50065 -0.025743 0.026155 0.014435 1.80261 8.42512 12.17254 0.026711 -0.005871 0.019164 2.68258 5.63446 8.39551 0.065274 0.022259 -0.081331 0.26254 6.26723 7.65904 -0.015052 0.063194 -0.088593 9.00212 5.24586 15.90636 0.140765 -0.078445 0.095213 5.41966 9.63397 2.44706 0.010111 -0.012689 0.000601 5.59094 0.79048 10.34187 0.078597 -0.041582 0.228057 7.94797 1.90773 6.00750 -0.027808 0.031945 0.024191 7.63945 1.95300 13.02588 0.024063 -0.046870 0.027430 6.32127 2.31611 2.53522 -0.016757 0.020995 -0.001681 6.40232 3.17232 9.60885 0.081590 -0.062282 0.174965 8.54868 4.34355 6.64167 -0.013663 -0.094601 -0.048405 8.97336 4.17125 13.72571 0.071706 0.025009 0.008396 9.48451 3.21744 4.35364 0.059370 -0.030362 -0.015322 9.20524 3.18990 11.41077 1.086432 -0.329373 -1.763682 6.96219 3.95791 4.55639 -0.049996 0.014439 -0.001886 6.86119 4.24646 12.05405 0.027849 -0.010243 -0.029806 7.37668 0.95853 8.42851 -0.082796 0.024001 0.065147 6.51085 0.95143 15.24925 0.000814 -0.158850 -0.011519 4.93530 1.82047 7.91530 0.065086 0.014635 0.070675 3.83190 1.46169 15.51573 -0.076449 -0.163743 0.000047 5.38295 4.77343 2.47535 -0.007286 0.001806 -0.021562 5.71103 5.65066 10.26152 -0.185622 0.063395 -0.351976 8.03299 6.78748 5.88898 -0.033345 0.046422 -0.012130 8.13274 6.99828 13.71502 0.201533 0.081545 -0.093081 6.36138 7.17899 2.51733 0.011921 0.013586 0.000675 6.30128 8.10329 9.62575 -0.008067 0.114864 -0.064578 8.65088 9.21306 6.59520 0.009604 -0.033207 0.003039 8.63730 9.52828 13.90588 0.003328 0.079176 0.022090 9.58184 8.14126 4.28272 0.069150 -0.025171 0.000156 9.10970 8.08260 11.38462 -0.761543 0.358454 1.685808 7.06457 8.87128 4.48811 -0.063662 0.041328 -0.017322 6.73803 8.83517 12.16409 0.004755 0.012941 -0.027061 7.54638 6.06967 8.42733 -0.014200 -0.010057 -0.020974 6.54189 5.63679 15.25728 -0.726358 -0.279169 0.361426 5.05150 6.64868 7.82851 -0.001887 0.019995 -0.061264 4.05250 5.82468 15.90978 1.252233 -1.066236 0.019019 5.52494 3.30555 16.25406 -0.456385 0.688048 -0.259830 5.27826 2.61676 13.65676 -0.060134 -0.066496 -0.085202 8.07533 7.58979 16.36796 0.097738 0.063884 0.098115 1.18031 3.56779 15.77651 0.008484 0.037954 -0.025711 1.63577 6.28874 14.68081 0.599655 -0.181141 0.437786 6.52778 4.85928 17.88881 -1.233267 0.675978 -0.572784 4.01095 6.39938 18.34642 -0.516671 0.291800 0.664107 0.98784 1.10046 2.51593 0.002741 -0.016624 -0.010822 1.92887 2.91052 1.70251 0.007010 -0.015741 -0.000142 0.91756 5.97300 2.56970 0.009106 0.008416 -0.007516 2.02938 7.68826 1.66312 -0.000062 -0.014189 0.010582 5.75480 0.82636 2.53414 0.003658 -0.014590 -0.025647 6.69750 2.58163 1.68004 0.001000 -0.011874 0.005526 5.75744 5.69562 2.54052 0.013685 0.016272 -0.007400 6.75099 7.43171 1.66419 0.005376 -0.018396 0.009449 5.99043 2.21556 13.11476 0.081063 -0.032636 -0.122297 0.79766 0.13782 14.50564 -0.007448 0.009633 0.010485 7.48076 8.35185 16.27559 -0.009408 0.029965 0.002050 1.44885 2.62786 15.81339 0.036969 -0.060929 0.005564 1.17431 5.96925 15.48318 0.060089 0.064066 -0.071699 7.47185 5.11806 18.04193 -1.027497 0.217216 -0.701250 4.80866 5.94002 18.82225 -1.645446 1.174485 -2.429449 3.61338 6.64782 17.37920 2.626271 -1.672376 2.483628 ----------------------------------------------------------------------------------- total drift: 0.064224 0.063786 0.062386 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -844.5583988978 eV energy without entropy= -844.5726780443 energy(sigma->0) = -844.56315861 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.517 2.115 2 0.619 0.978 0.513 2.110 3 0.632 0.988 0.504 2.124 4 0.627 0.982 0.503 2.113 5 0.624 0.998 0.532 2.154 6 0.619 0.975 0.509 2.103 7 0.606 0.928 0.474 2.008 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.621 0.945 0.466 2.032 11 0.627 0.983 0.505 2.115 12 0.620 0.983 0.517 2.121 13 0.619 0.975 0.508 2.102 14 0.624 0.988 0.518 2.130 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.952 0.476 2.047 18 0.629 0.982 0.501 2.112 19 0.622 0.987 0.519 2.129 20 0.617 0.981 0.519 2.118 21 0.637 1.033 0.559 2.229 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.620 0.949 0.474 2.042 25 0.629 0.982 0.500 2.112 26 0.616 0.966 0.502 2.084 27 0.617 0.981 0.518 2.116 28 0.601 0.899 0.438 1.938 29 0.623 0.956 0.473 2.052 30 0.629 0.982 0.499 2.110 31 0.595 0.822 0.364 1.781 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 2.979 0.006 4.221 36 1.238 2.972 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.233 39 1.236 3.000 0.006 4.242 40 1.235 2.990 0.006 4.230 41 1.234 2.978 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.238 3.008 0.006 4.252 44 1.235 2.991 0.006 4.232 45 1.239 2.971 0.010 4.220 46 1.230 3.005 0.005 4.240 47 1.236 2.960 0.006 4.202 48 1.239 2.972 0.009 4.220 49 1.232 3.001 0.005 4.237 50 1.235 2.988 0.006 4.228 51 1.237 2.982 0.006 4.224 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.987 0.007 4.235 56 1.235 2.991 0.006 4.231 57 1.232 3.001 0.005 4.239 58 1.234 2.992 0.005 4.231 59 1.234 2.995 0.005 4.234 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.240 2.952 0.006 4.199 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 4.236 66 1.242 2.991 0.007 4.240 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.002 0.005 4.240 70 1.241 2.999 0.007 4.247 71 1.230 3.006 0.005 4.240 72 1.233 3.022 0.006 4.260 73 1.232 2.996 0.005 4.233 74 1.238 2.997 0.006 4.242 75 1.232 3.005 0.005 4.241 76 1.241 2.958 0.007 4.205 77 1.231 3.005 0.005 4.241 78 1.245 2.973 0.008 4.226 79 1.239 2.973 0.009 4.221 80 1.234 3.001 0.006 4.240 81 1.235 2.994 0.006 4.235 82 1.229 2.973 0.005 4.207 83 1.238 2.973 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.950 0.005 4.188 87 1.229 3.009 0.004 4.242 88 1.238 2.960 0.006 4.203 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 1.240 2.974 0.006 4.220 93 1.231 3.007 0.005 4.242 94 1.244 2.895 0.005 4.144 95 1.234 2.976 0.005 4.215 96 1.246 2.984 0.011 4.241 97 1.243 2.958 0.011 4.212 98 1.246 2.958 0.011 4.215 99 1.247 2.945 0.010 4.202 100 1.235 2.923 0.008 4.166 101 1.217 2.919 0.007 4.142 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.148 0.006 0.000 0.155 111 0.148 0.006 0.000 0.154 112 0.152 0.006 0.000 0.159 113 0.148 0.006 0.000 0.155 114 0.150 0.006 0.000 0.156 115 0.144 0.005 0.000 0.150 116 0.128 0.004 0.000 0.132 117 0.116 0.004 0.000 0.120 -------------------------------------------------- tot 108.01 239.01 15.98 363.01 total amount of memory used by VASP MPI-rank0 426160. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12094. 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): 1067.403 User time (sec): 882.266 System time (sec): 185.136 Elapsed time (sec): 1067.928 Maximum memory used (kb): 942088. Average memory used (kb): N/A Minor page faults: 317925 Major page faults: 0 Voluntary context switches: 22587