vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.01 16:21:03 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 0.301 0.087 0.608- 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 0.345 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 0.335 0.590 0.619- 39 1.62 99 1.63 51 1.64 94 1.66 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 88 1.63 59 1.64 13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.346 0.837 0.539- 57 1.62 55 1.62 51 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 0.812 0.123 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 0.354 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 0.821 0.657 0.650- 92 1.62 97 1.64 82 1.65 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 1.67 27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.840 0.857 0.545- 90 1.64 82 1.64 88 1.68 86 1.72 29 0.966 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68 30 0.540 0.215 0.649- 95 1.61 78 1.62 96 1.65 76 1.66 31 0.573 0.509 0.696- 95 1.63 92 1.64 94 1.65 100 1.67 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 0.300 0.185 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 0.436 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 0.197 0.407 0.513- 5 1.59 7 1.64 44 0.266 0.071 0.356- 1 1.63 2 1.63 45 0.149 0.071 0.637- 111 0.98 3 1.63 46 0.012 0.146 0.336- 16 1.62 1 1.62 47 0.896 0.232 0.659- 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 0.386 0.688 0.566- 14 1.63 10 1.64 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 1.62 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 0.186 0.859 0.519- 14 1.63 12 1.64 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 0.925 0.539 0.680- 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 0.785 0.202 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 0.923 0.429 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 0.705 0.437 0.514- 21 1.60 19 1.63 75 0.757 0.098 0.360- 15 1.62 16 1.62 76 0.667 0.100 0.651- 17 1.65 30 1.66 77 0.506 0.187 0.338- 15 1.62 2 1.62 78 0.392 0.148 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 0.842 0.720 0.586- 28 1.64 24 1.65 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 0.885 0.980 0.594- 17 1.66 28 1.72 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 0.692 0.907 0.519- 28 1.64 26 1.67 91 0.774 0.623 0.360- 22 1.61 23 1.62 92 0.675 0.575 0.648- 24 1.62 31 1.64 93 0.518 0.682 0.334- 22 1.62 9 1.62 94 0.429 0.588 0.678- 31 1.65 10 1.66 95 0.561 0.342 0.692- 30 1.61 31 1.63 96 0.541 0.266 0.582- 110 0.98 30 1.65 97 0.830 0.778 0.699- 112 0.97 24 1.64 98 0.122 0.366 0.673- 113 0.98 29 1.62 99 0.182 0.649 0.633- 114 0.98 10 1.63 100 0.647 0.526 0.760- 115 0.98 31 1.67 101 0.406 0.633 0.789- 117 0.98 116 0.99 102 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 0.226 0.559- 96 0.98 111 0.079 0.014 0.619- 45 0.98 112 0.770 0.857 0.695- 97 0.97 113 0.149 0.269 0.675- 98 0.98 114 0.128 0.611 0.664- 99 0.98 115 0.747 0.537 0.760- 100 0.98 116 0.504 0.623 0.799- 101 0.99 117 0.406 0.655 0.748- 101 0.98 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 0.300625730 0.087062320 0.608285230 0.098754660 0.396363280 0.149605890 0.091750500 0.380817380 0.462496790 0.349793920 0.369705280 0.228559080 0.343415630 0.345274760 0.535993320 0.127180760 0.630044270 0.381903530 0.377937440 0.623114260 0.306591650 0.335451290 0.589915830 0.618729040 0.111841320 0.894877960 0.146512900 0.086612610 0.874849490 0.463493530 0.357945350 0.870609010 0.228424420 0.345637430 0.837325500 0.539355610 0.623120740 0.172055220 0.386659330 0.867791580 0.097768140 0.308130770 0.812468390 0.123466380 0.617207040 0.594991240 0.367865590 0.148467950 0.598344300 0.423545010 0.460915150 0.845226950 0.346413570 0.229416780 0.837103680 0.353907020 0.535953570 0.630499440 0.677681050 0.385075330 0.874189030 0.603484920 0.305004830 0.820557280 0.656919230 0.650429710 0.602297830 0.868391200 0.147530340 0.588364490 0.923737220 0.463155620 0.855324540 0.849165190 0.226365170 0.840362230 0.856983550 0.544780690 0.965807990 0.387902110 0.650873510 0.540292780 0.214868290 0.648701940 0.572961370 0.508930270 0.696216540 0.069797280 0.016076620 0.103283030 0.079711850 0.029595340 0.438419330 0.299683470 0.241616580 0.268345370 0.300344420 0.185471570 0.551509030 0.152627170 0.269535860 0.107532220 0.154396910 0.277429470 0.414920370 0.416383490 0.490435990 0.267822790 0.357158090 0.435868380 0.594593080 0.463395240 0.309782700 0.184022700 0.446654460 0.375793310 0.480591990 0.220928500 0.436366630 0.194337700 0.196873280 0.406954550 0.513454900 0.265553040 0.071117070 0.356231120 0.148720640 0.071474470 0.636665200 0.012226590 0.145558030 0.336063180 0.895695410 0.232046130 0.658853510 0.049001660 0.521195200 0.109646240 0.069113070 0.527951150 0.431203830 0.306536350 0.743015770 0.268168910 0.386121710 0.688460570 0.565796670 0.164015340 0.763477170 0.106590760 0.142258330 0.779149460 0.412061900 0.419967880 0.993107300 0.268236470 0.375100530 0.944243510 0.591102170 0.474812960 0.810262580 0.185530300 0.438054170 0.871101010 0.483574700 0.231734160 0.935842340 0.192108360 0.186390800 0.859282870 0.519357550 0.275296870 0.578229810 0.358358600 0.026943220 0.643167600 0.326922520 0.924896040 0.538819140 0.679606390 0.556186430 0.988675300 0.104451720 0.573763750 0.081122520 0.441438260 0.815651800 0.195778470 0.256427260 0.784511340 0.201768170 0.556266690 0.648713400 0.237688230 0.108214840 0.657030600 0.325555300 0.410149520 0.877298620 0.445752450 0.283496540 0.922507030 0.429153170 0.585799690 0.973337730 0.330186080 0.185833320 0.944677150 0.327359510 0.487063690 0.714486690 0.406175750 0.194487420 0.704578250 0.436530260 0.514377850 0.757023620 0.098367930 0.359767150 0.666541350 0.100466190 0.651203750 0.506479600 0.186823210 0.337860890 0.391792010 0.147720890 0.661592320 0.552418840 0.489868350 0.105659010 0.586087660 0.579892960 0.438008160 0.824376510 0.696557110 0.251368310 0.841530840 0.719873760 0.585507700 0.652829290 0.736735910 0.107450990 0.646662320 0.831590890 0.410870700 0.887787000 0.945480190 0.281512970 0.884815300 0.979683680 0.594128030 0.983325480 0.835488210 0.182805940 0.934873140 0.829467640 0.485947470 0.724993590 0.910405040 0.191573100 0.691912260 0.907053940 0.519276240 0.774439330 0.622893030 0.359716800 0.675390710 0.575379700 0.648115950 0.518404930 0.682313640 0.334156250 0.429000630 0.587876880 0.678186730 0.561350430 0.342224270 0.691608680 0.540519790 0.265986230 0.581672180 0.830005170 0.778232720 0.698572970 0.122355070 0.365814040 0.672610990 0.182415770 0.649369940 0.632860420 0.646859080 0.526476930 0.759914740 0.406171370 0.632691740 0.788781300 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 0.615159610 0.225687280 0.558948300 0.078786190 0.013588490 0.618873690 0.769902070 0.857318540 0.695115230 0.149259510 0.269053720 0.674555920 0.127890780 0.610612480 0.663918150 0.746854120 0.536610410 0.760294400 0.504255010 0.623324660 0.799066390 0.405927910 0.654655620 0.747817470 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 0.30062573 0.08706232 0.60828523 0.09875466 0.39636328 0.14960589 0.09175050 0.38081738 0.46249679 0.34979392 0.36970528 0.22855908 0.34341563 0.34527476 0.53599332 0.12718076 0.63004427 0.38190353 0.37793744 0.62311426 0.30659165 0.33545129 0.58991583 0.61872904 0.11184132 0.89487796 0.14651290 0.08661261 0.87484949 0.46349353 0.35794535 0.87060901 0.22842442 0.34563743 0.83732550 0.53935561 0.62312074 0.17205522 0.38665933 0.86779158 0.09776814 0.30813077 0.81246839 0.12346638 0.61720704 0.59499124 0.36786559 0.14846795 0.59834430 0.42354501 0.46091515 0.84522695 0.34641357 0.22941678 0.83710368 0.35390702 0.53595357 0.63049944 0.67768105 0.38507533 0.87418903 0.60348492 0.30500483 0.82055728 0.65691923 0.65042971 0.60229783 0.86839120 0.14753034 0.58836449 0.92373722 0.46315562 0.85532454 0.84916519 0.22636517 0.84036223 0.85698355 0.54478069 0.96580799 0.38790211 0.65087351 0.54029278 0.21486829 0.64870194 0.57296137 0.50893027 0.69621654 0.06979728 0.01607662 0.10328303 0.07971185 0.02959534 0.43841933 0.29968347 0.24161658 0.26834537 0.30034442 0.18547157 0.55150903 0.15262717 0.26953586 0.10753222 0.15439691 0.27742947 0.41492037 0.41638349 0.49043599 0.26782279 0.35715809 0.43586838 0.59459308 0.46339524 0.30978270 0.18402270 0.44665446 0.37579331 0.48059199 0.22092850 0.43636663 0.19433770 0.19687328 0.40695455 0.51345490 0.26555304 0.07111707 0.35623112 0.14872064 0.07147447 0.63666520 0.01222659 0.14555803 0.33606318 0.89569541 0.23204613 0.65885351 0.04900166 0.52119520 0.10964624 0.06911307 0.52795115 0.43120383 0.30653635 0.74301577 0.26816891 0.38612171 0.68846057 0.56579667 0.16401534 0.76347717 0.10659076 0.14225833 0.77914946 0.41206190 0.41996788 0.99310730 0.26823647 0.37510053 0.94424351 0.59110217 0.47481296 0.81026258 0.18553030 0.43805417 0.87110101 0.48357470 0.23173416 0.93584234 0.19210836 0.18639080 0.85928287 0.51935755 0.27529687 0.57822981 0.35835860 0.02694322 0.64316760 0.32692252 0.92489604 0.53881914 0.67960639 0.55618643 0.98867530 0.10445172 0.57376375 0.08112252 0.44143826 0.81565180 0.19577847 0.25642726 0.78451134 0.20176817 0.55626669 0.64871340 0.23768823 0.10821484 0.65703060 0.32555530 0.41014952 0.87729862 0.44575245 0.28349654 0.92250703 0.42915317 0.58579969 0.97333773 0.33018608 0.18583332 0.94467715 0.32735951 0.48706369 0.71448669 0.40617575 0.19448742 0.70457825 0.43653026 0.51437785 0.75702362 0.09836793 0.35976715 0.66654135 0.10046619 0.65120375 0.50647960 0.18682321 0.33786089 0.39179201 0.14772089 0.66159232 0.55241884 0.48986835 0.10565901 0.58608766 0.57989296 0.43800816 0.82437651 0.69655711 0.25136831 0.84153084 0.71987376 0.58550770 0.65282929 0.73673591 0.10745099 0.64666232 0.83159089 0.41087070 0.88778700 0.94548019 0.28151297 0.88481530 0.97968368 0.59412803 0.98332548 0.83548821 0.18280594 0.93487314 0.82946764 0.48594747 0.72499359 0.91040504 0.19157310 0.69191226 0.90705394 0.51927624 0.77443933 0.62289303 0.35971680 0.67539071 0.57537970 0.64811595 0.51840493 0.68231364 0.33415625 0.42900063 0.58787688 0.67818673 0.56135043 0.34222427 0.69160868 0.54051979 0.26598623 0.58167218 0.83000517 0.77823272 0.69857297 0.12235507 0.36581404 0.67261099 0.18241577 0.64936994 0.63286042 0.64685908 0.52647693 0.75991474 0.40617137 0.63269174 0.78878130 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 0.61515961 0.22568728 0.55894830 0.07878619 0.01358849 0.61887369 0.76990207 0.85731854 0.69511523 0.14925951 0.26905372 0.67455592 0.12789078 0.61061248 0.66391815 0.74685412 0.53661041 0.76029440 0.50425501 0.62332466 0.79906639 0.40592791 0.65465562 0.74781747 position of ions in cartesian coordinates (Angst): 1.23144282 1.25623588 9.04180533 3.62532164 1.19678140 7.19419868 2.92939331 0.84836311 14.25071172 0.96229701 3.86229064 3.50491892 0.89404623 3.71080641 10.83522680 3.40850389 3.60252655 5.35460899 3.34635179 3.36446775 12.55707998 1.23929002 6.13935298 8.94711369 3.68274336 6.07182475 7.18273107 3.26874471 5.74832862 14.49538596 1.08981761 8.71997720 3.43245734 0.84398099 8.52481338 10.85857810 3.48793403 8.48349279 5.35145422 3.36800172 8.15916762 12.63585064 6.07188789 1.67656112 9.05853105 8.45603885 0.95268404 7.21878908 7.91695198 1.20309592 14.45972903 5.79778504 3.58460003 3.47825962 5.83045833 4.12715811 10.79817264 8.23616187 3.37556468 5.37470291 8.15700613 3.44858325 12.55614873 6.14378830 6.60354101 9.02142161 8.51837765 5.88055018 7.14555556 7.99577271 6.40123119 15.23805911 5.86898279 8.46188174 3.45629360 5.73321187 9.00119107 10.85066166 8.33455602 8.27453734 5.30321077 8.18875849 8.35072195 12.76294768 9.41114211 3.77984229 15.24845631 5.26478574 2.09374538 15.19758147 5.58311894 4.95917941 16.31073831 0.68012703 0.15665573 2.41968178 0.77673777 0.28838646 10.27114777 2.92021163 2.35438927 6.28670946 2.92665214 1.80729433 12.92057707 1.48724799 2.62644367 2.51923044 1.50449290 2.70336153 9.72062165 4.05737397 4.77896523 6.27446662 3.48026272 4.24724097 13.92993641 4.51547151 3.01862176 4.31122493 4.35234399 3.66185027 11.25915535 2.15279800 4.25209608 4.55288145 1.91839624 3.96549536 12.02905709 2.58763380 0.69298749 8.34566869 1.44918151 0.69647011 14.91558857 0.11913981 1.41836402 7.87318064 8.72794270 2.26113175 15.43540920 0.47748786 5.07869281 2.56875702 0.67345987 5.14452495 10.10210534 2.98698829 7.24018343 6.28257541 3.76249350 6.70858010 13.25530333 1.59821796 7.43956586 2.49717422 1.38621069 7.59228167 9.65365433 4.09230141 9.67715533 6.28415818 3.65509960 9.20101092 13.84815249 4.62672942 7.89545786 4.34654450 4.26854001 8.48828699 11.32903333 2.25809181 9.11914723 4.50065318 1.81625160 8.37312726 12.16734249 2.68258080 5.63445630 8.39551061 0.26254336 6.26723091 7.65903618 9.01248298 5.25042612 15.92160103 5.41965855 9.63396850 2.44706147 5.59093758 0.79048379 10.34187430 7.94797215 1.90772806 6.00749579 7.64452954 1.96609361 13.03203801 6.32127096 2.31611017 2.53522264 6.40231642 3.17231502 9.60885171 8.54867849 4.34355451 6.64166622 8.98920370 4.18180582 13.72392768 9.48451431 3.21743882 4.35364355 9.20523645 3.18989582 11.41077227 6.96218694 3.95790648 4.55638904 6.86563593 4.25369054 12.05067967 7.37668040 0.95852859 8.42850966 6.49499221 0.97897470 15.25619307 4.93529930 1.82046514 7.91529682 3.81774672 1.43943962 15.49957316 5.38294595 4.77343396 2.47534548 5.71102571 5.65066257 10.26151501 8.03298851 6.78747538 5.88897633 8.20014579 7.01468028 13.71708703 6.36137751 7.17899046 2.51732741 6.30128458 8.10328774 9.62574728 8.65088062 9.21306153 6.59519578 8.62192342 9.54635128 13.91904137 9.58183814 8.14126447 4.28271906 9.10970304 8.08259811 11.38462182 7.06456954 8.87127804 4.48811328 6.74221447 8.83862385 12.16543758 7.54638465 6.06966901 8.42733008 6.58122320 5.60668392 15.18385308 5.05150353 6.64868245 7.82850569 4.18031942 5.72846044 15.88834169 5.46997822 3.33474280 16.20278684 5.26699780 2.59185494 13.62722970 8.08783598 7.58334866 16.36594400 1.19226696 3.56460907 15.75771504 1.77751764 6.32766849 14.82645140 6.30320187 5.13015968 17.80303936 3.95786380 6.16515078 18.47931589 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 5.99431209 2.19916908 13.09486191 0.76771785 0.13241059 14.49877477 7.50217214 8.35398620 16.28493717 1.45443243 2.62174554 15.80328024 1.24620869 5.95000340 15.55406196 7.27758554 5.22890355 17.81193391 4.91362218 6.07387495 18.72027168 3.95549145 6.37917385 17.51962839 -------------------------------------------------------------------------------------------------------- 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 1352 (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) : 0.4237064E+04 (-0.2386651E+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 = 46124.23551099 -Hartree energ DENC = -76228.85025550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.16333594 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00545815 eigenvalues EBANDS = -1931.55039497 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4237.06357101 eV energy without entropy = 4237.05811286 energy(sigma->0) = 4237.06175163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3357 total energy-change (2. order) :-0.4665722E+04 (-0.4569367E+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 = 46124.23551099 -Hartree energ DENC = -76228.85025550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.16333594 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02429762 eigenvalues EBANDS = -6597.29099637 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.65819091 eV energy without entropy = -428.68248854 energy(sigma->0) = -428.66629012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5140879E+03 (-0.5118397E+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 = 46124.23551099 -Hartree energ DENC = -76228.85025550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.16333594 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01171298 eigenvalues EBANDS = -7111.36632476 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.74610396 eV energy without entropy = -942.75781693 energy(sigma->0) = -942.75000828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1232423E+02 (-0.1227779E+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 = 46124.23551099 -Hartree energ DENC = -76228.85025550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.16333594 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01169658 eigenvalues EBANDS = -7123.69053446 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.07033004 eV energy without entropy = -955.08202663 energy(sigma->0) = -955.07422891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) :-0.4064058E+00 (-0.4058592E+00) number of electron 559.9999831 magnetization augmentation part 51.8903431 magnetization Broyden mixing: rms(total) = 0.81255E+01 rms(broyden)= 0.81198E+01 rms(prec ) = 0.84370E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46124.23551099 -Hartree energ DENC = -76228.85025550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.16333594 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01169197 eigenvalues EBANDS = -7124.09693565 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.47673585 eV energy without entropy = -955.48842782 energy(sigma->0) = -955.48063317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1080737E+03 (-0.4705176E+02) number of electron 559.9999861 magnetization augmentation part 42.2494778 magnetization Broyden mixing: rms(total) = 0.37623E+01 rms(broyden)= 0.37600E+01 rms(prec ) = 0.37949E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1350 1.1350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46124.23551099 -Hartree energ DENC = -77531.79197269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.06856331 PAW double counting = 45914.61769627 -45517.98638647 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5773.27521022 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.40303199 eV energy without entropy = -847.41462782 energy(sigma->0) = -847.40689726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3525 total energy-change (2. order) : 0.4571527E+00 (-0.1442079E+01) number of electron 559.9999862 magnetization augmentation part 41.5702167 magnetization Broyden mixing: rms(total) = 0.14603E+01 rms(broyden)= 0.14601E+01 rms(prec ) = 0.14882E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2786 1.2786 1.2786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46124.23551099 -Hartree energ DENC = -77739.13040383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.21046012 PAW double counting = 65583.83783844 -65186.88236983 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5576.94568203 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.94587928 eV energy without entropy = -846.95747515 energy(sigma->0) = -846.94974457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3306966E+00 (-0.9569642E-01) number of electron 559.9999862 magnetization augmentation part 41.7809920 magnetization Broyden mixing: rms(total) = 0.59363E+00 rms(broyden)= 0.59361E+00 rms(prec ) = 0.61085E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5571 1.0860 1.0860 2.4994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46124.23551099 -Hartree energ DENC = -77835.32766207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.16530060 PAW double counting = 75611.02996406 -75214.13819958 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5484.30886354 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.61518269 eV energy without entropy = -846.62677856 energy(sigma->0) = -846.61904798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4541190E-01 (-0.4063072E-01) number of electron 559.9999862 magnetization augmentation part 41.7073729 magnetization Broyden mixing: rms(total) = 0.85595E-01 rms(broyden)= 0.85549E-01 rms(prec ) = 0.96190E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5014 2.5215 1.0376 1.0376 1.4086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46124.23551099 -Hartree energ DENC = -77958.59169630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.04525434 PAW double counting = 83453.65725097 -83057.33521502 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5366.30964263 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.56977079 eV energy without entropy = -846.58136666 energy(sigma->0) = -846.57363608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.5765238E-02 (-0.7363139E-02) number of electron 559.9999862 magnetization augmentation part 41.6634877 magnetization Broyden mixing: rms(total) = 0.59889E-01 rms(broyden)= 0.59859E-01 rms(prec ) = 0.68063E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3773 2.5540 1.6397 1.0244 1.0244 0.6439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46124.23551099 -Hartree energ DENC = -77982.03354307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.61146745 PAW double counting = 83026.72208495 -82630.36390708 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5343.47591613 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57553602 eV energy without entropy = -846.58713190 energy(sigma->0) = -846.57940132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) : 0.6760826E-03 (-0.6546616E-03) number of electron 559.9999862 magnetization augmentation part 41.6771819 magnetization Broyden mixing: rms(total) = 0.34756E-01 rms(broyden)= 0.34753E-01 rms(prec ) = 0.43542E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4707 2.5054 2.2203 1.0348 1.0348 1.0144 1.0144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46124.23551099 -Hartree energ DENC = -77992.27002011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70843298 PAW double counting = 82825.96890969 -82429.53148321 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5333.41497714 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57485994 eV energy without entropy = -846.58645581 energy(sigma->0) = -846.57872523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.5766601E-03 (-0.7262497E-03) number of electron 559.9999862 magnetization augmentation part 41.6773752 magnetization Broyden mixing: rms(total) = 0.12027E-01 rms(broyden)= 0.12014E-01 rms(prec ) = 0.21189E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4937 2.9182 2.5224 1.1402 1.1402 0.9015 0.9167 0.9167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46124.23551099 -Hartree energ DENC = -78009.52682089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85365076 PAW double counting = 82494.54409499 -82098.03992176 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5316.37071756 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57543660 eV energy without entropy = -846.58703248 energy(sigma->0) = -846.57930189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) :-0.3013562E-02 (-0.4433140E-03) number of electron 559.9999862 magnetization augmentation part 41.6826598 magnetization Broyden mixing: rms(total) = 0.13764E-01 rms(broyden)= 0.13758E-01 rms(prec ) = 0.17992E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4971 3.1161 2.5436 1.1248 1.1248 1.1422 1.1422 0.8914 0.8914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46124.23551099 -Hartree energ DENC = -78022.10995140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92293672 PAW double counting = 82389.72428774 -81993.16985116 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5303.91014992 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57845016 eV energy without entropy = -846.59004604 energy(sigma->0) = -846.58231545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.3973431E-02 (-0.2991316E-03) number of electron 559.9999862 magnetization augmentation part 41.6825289 magnetization Broyden mixing: rms(total) = 0.97804E-02 rms(broyden)= 0.97720E-02 rms(prec ) = 0.12685E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5741 3.4150 2.4665 2.0850 1.1203 1.1203 1.0239 0.9287 1.0036 1.0036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46124.23551099 -Hartree energ DENC = -78029.60859169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94951062 PAW double counting = 82432.93284362 -82036.37493998 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5296.44552401 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58242359 eV energy without entropy = -846.59401947 energy(sigma->0) = -846.58628889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.4678776E-02 (-0.1106551E-03) number of electron 559.9999862 magnetization augmentation part 41.6803370 magnetization Broyden mixing: rms(total) = 0.34224E-02 rms(broyden)= 0.34165E-02 rms(prec ) = 0.55230E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7013 4.7603 2.7529 2.5011 1.0836 1.0836 1.0729 1.0729 0.9056 0.9056 0.8741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46124.23551099 -Hartree energ DENC = -78037.95304936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98442939 PAW double counting = 82530.37051584 -82133.82100475 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5288.13227135 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58710237 eV energy without entropy = -846.59869824 energy(sigma->0) = -846.59096766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.2505336E-02 (-0.4894460E-04) number of electron 559.9999862 magnetization augmentation part 41.6789403 magnetization Broyden mixing: rms(total) = 0.38267E-02 rms(broyden)= 0.38252E-02 rms(prec ) = 0.45128E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7137 5.3244 2.8157 2.4775 1.0269 1.0269 1.0223 1.0223 1.1795 1.1266 0.8984 0.9299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46124.23551099 -Hartree energ DENC = -78042.82224508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99255175 PAW double counting = 82554.88427772 -82158.33920106 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5283.26926889 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58960771 eV energy without entropy = -846.60120358 energy(sigma->0) = -846.59347300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1104026E-02 (-0.2211309E-04) number of electron 559.9999862 magnetization augmentation part 41.6789098 magnetization Broyden mixing: rms(total) = 0.25348E-02 rms(broyden)= 0.25330E-02 rms(prec ) = 0.30137E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7035 5.5960 2.7927 2.4652 1.2636 1.2636 1.0059 1.0059 1.2447 1.0498 1.0498 0.8524 0.8524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46124.23551099 -Hartree energ DENC = -78044.05233378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98770267 PAW double counting = 82537.59860842 -82141.05435731 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5282.03460959 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59071173 eV energy without entropy = -846.60230761 energy(sigma->0) = -846.59457702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2490 total energy-change (2. order) :-0.6812294E-03 (-0.3170258E-05) number of electron 559.9999862 magnetization augmentation part 41.6792661 magnetization Broyden mixing: rms(total) = 0.13389E-02 rms(broyden)= 0.13386E-02 rms(prec ) = 0.17454E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8567 6.8204 3.1422 2.5098 2.4835 0.9720 0.9720 1.1770 1.1770 0.8947 1.0019 1.0019 0.9923 0.9923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46124.23551099 -Hartree energ DENC = -78044.70418207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98407750 PAW double counting = 82526.67842511 -82130.13428880 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5281.37970254 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59139296 eV energy without entropy = -846.60298884 energy(sigma->0) = -846.59525825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2661 total energy-change (2. order) :-0.6141403E-03 (-0.3943329E-05) number of electron 559.9999862 magnetization augmentation part 41.6795954 magnetization Broyden mixing: rms(total) = 0.71851E-03 rms(broyden)= 0.71783E-03 rms(prec ) = 0.87987E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8461 7.0421 3.3812 2.5642 2.4947 0.9898 0.9898 1.2055 1.2055 1.0267 1.0267 0.8726 0.8726 1.0873 1.0873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46124.23551099 -Hartree energ DENC = -78045.48232157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98104241 PAW double counting = 82519.97177920 -82123.42860547 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5280.59817953 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59200710 eV energy without entropy = -846.60360298 energy(sigma->0) = -846.59587239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2652 total energy-change (2. order) :-0.1055610E-03 (-0.2987948E-05) number of electron 559.9999862 magnetization augmentation part 41.6793681 magnetization Broyden mixing: rms(total) = 0.60394E-03 rms(broyden)= 0.60284E-03 rms(prec ) = 0.68889E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8076 7.2766 3.5286 2.7761 2.4800 1.2495 1.2495 0.9880 0.9880 1.1731 0.9288 0.9288 1.0560 0.9565 0.8722 0.6621 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46124.23551099 -Hartree energ DENC = -78045.63505908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98354442 PAW double counting = 82521.31930022 -82124.77626176 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5280.44791431 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59211266 eV energy without entropy = -846.60370854 energy(sigma->0) = -846.59597795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.4546552E-04 (-0.3067356E-06) number of electron 559.9999862 magnetization augmentation part 41.6794659 magnetization Broyden mixing: rms(total) = 0.54365E-03 rms(broyden)= 0.54361E-03 rms(prec ) = 0.59352E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8288 7.4302 3.7794 2.7995 2.4582 1.7078 0.9722 0.9722 1.2244 1.2244 0.9837 0.9837 1.0589 1.0589 0.8641 0.8714 0.8714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46124.23551099 -Hartree energ DENC = -78045.69476855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98378833 PAW double counting = 82520.65190539 -82124.10785911 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5280.38950203 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59215813 eV energy without entropy = -846.60375400 energy(sigma->0) = -846.59602342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.2596378E-04 (-0.2145219E-06) number of electron 559.9999862 magnetization augmentation part 41.6794991 magnetization Broyden mixing: rms(total) = 0.24080E-03 rms(broyden)= 0.24070E-03 rms(prec ) = 0.27537E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9057 7.9283 4.6742 2.9332 2.4981 2.2176 0.9882 0.9882 1.1807 1.1807 1.1009 1.0373 1.0373 0.9998 0.8557 0.8557 0.9603 0.9603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46124.23551099 -Hartree energ DENC = -78045.75007410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98432677 PAW double counting = 82522.94689447 -82126.40218308 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5280.33542601 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59218409 eV energy without entropy = -846.60377997 energy(sigma->0) = -846.59604938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.8105693E-05 (-0.1548334E-06) number of electron 559.9999862 magnetization augmentation part 41.6794991 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46124.23551099 -Hartree energ DENC = -78045.80538157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98510357 PAW double counting = 82523.52837649 -82126.98342777 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5280.28114077 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59219220 eV energy without entropy = -846.60378807 energy(sigma->0) = -846.59605749 -------------------------------------------------------------------------------------------------------- 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 -90.3327 2 -90.3137 3 -90.2483 4 -89.9594 5 -90.0833 6 -90.2300 7 -90.4253 8 -90.1932 9 -90.2532 10 -90.2513 11 -89.9337 12 -90.4633 13 -90.2180 14 -90.3529 15 -90.4705 16 -90.2950 17 -91.2029 18 -89.9731 19 -90.4155 20 -90.2013 21 -90.4830 22 -90.2551 23 -90.1832 24 -90.6620 25 -89.9543 26 -90.5983 27 -90.1959 28 -91.2301 29 -90.8120 30 -90.5888 31 -90.6696 32 -75.4476 33 -76.3575 34 -76.1631 35 -76.0494 36 -76.4584 37 -76.1416 38 -76.1540 39 -75.9102 40 -76.0681 41 -76.2828 42 -76.0771 43 -75.7644 44 -76.2128 45 -76.3468 46 -76.2153 47 -76.7432 48 -75.4738 49 -75.9994 50 -76.1133 51 -76.1571 52 -76.4296 53 -76.2055 54 -76.1710 55 -76.2190 56 -76.0572 57 -76.3436 58 -76.0582 59 -76.3698 60 -76.1331 61 -76.0834 62 -76.5702 63 -75.4775 64 -76.5255 65 -76.1447 66 -76.9533 67 -76.5105 68 -76.4453 69 -76.1276 70 -76.6193 71 -76.0791 72 -76.3821 73 -76.0633 74 -76.5616 75 -76.2872 76 -76.7994 77 -76.3043 78 -76.3864 79 -75.4991 80 -76.1237 81 -76.0989 82 -76.5703 83 -76.4961 84 -76.2577 85 -76.1718 86 -76.9391 87 -76.0561 88 -76.5503 89 -76.0469 90 -76.5073 91 -76.1914 92 -76.2318 93 -76.2010 94 -76.3944 95 -76.5226 96 -76.5219 97 -76.3748 98 -76.3569 99 -76.0217 100 -76.2754 101 -74.6252 102 -38.9346 103 -40.6662 104 -38.9697 105 -40.6254 106 -38.9482 107 -40.7134 108 -38.9747 109 -40.6977 110 -40.4768 111 -40.3386 112 -40.6386 113 -40.2324 114 -40.0560 115 -40.4385 116 -38.4948 117 -38.6557 E-fermi : -1.2066 XC(G=0): -6.1380 alpha+bet : -5.8974 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.4583 2.00000 2 -21.8837 2.00000 3 -21.8749 2.00000 4 -21.7518 2.00000 5 -21.6439 2.00000 6 -21.6235 2.00000 7 -21.5780 2.00000 8 -21.4949 2.00000 9 -21.4563 2.00000 10 -21.4230 2.00000 11 -21.3968 2.00000 12 -21.3683 2.00000 13 -21.3127 2.00000 14 -21.2382 2.00000 15 -21.1371 2.00000 16 -21.1124 2.00000 17 -21.1009 2.00000 18 -21.0884 2.00000 19 -21.0345 2.00000 20 -21.0243 2.00000 21 -20.9708 2.00000 22 -20.8927 2.00000 23 -20.8883 2.00000 24 -20.7965 2.00000 25 -20.7866 2.00000 26 -20.7132 2.00000 27 -20.6403 2.00000 28 -20.5867 2.00000 29 -20.5505 2.00000 30 -20.5204 2.00000 31 -20.4312 2.00000 32 -20.4224 2.00000 33 -20.3874 2.00000 34 -20.3612 2.00000 35 -20.3443 2.00000 36 -20.3398 2.00000 37 -20.3081 2.00000 38 -20.2656 2.00000 39 -20.2169 2.00000 40 -20.1696 2.00000 41 -20.1595 2.00000 42 -20.1454 2.00000 43 -20.1294 2.00000 44 -20.0908 2.00000 45 -20.0685 2.00000 46 -20.0204 2.00000 47 -20.0120 2.00000 48 -19.9974 2.00000 49 -19.9695 2.00000 50 -19.9497 2.00000 51 -19.9164 2.00000 52 -19.9103 2.00000 53 -19.8980 2.00000 54 -19.8753 2.00000 55 -19.8687 2.00000 56 -19.8258 2.00000 57 -19.8181 2.00000 58 -19.7921 2.00000 59 -19.7772 2.00000 60 -19.7563 2.00000 61 -19.7460 2.00000 62 -19.7032 2.00000 63 -19.6944 2.00000 64 -19.6894 2.00000 65 -19.6691 2.00000 66 -19.6609 2.00000 67 -19.5837 2.00000 68 -19.5544 2.00000 69 -19.5521 2.00000 70 -19.1985 2.00000 71 -11.7360 2.00000 72 -11.3090 2.00000 73 -11.1916 2.00000 74 -11.0015 2.00000 75 -10.9546 2.00000 76 -10.9283 2.00000 77 -10.8900 2.00000 78 -10.7947 2.00000 79 -10.7814 2.00000 80 -10.7559 2.00000 81 -10.5120 2.00000 82 -10.1250 2.00000 83 -10.0153 2.00000 84 -9.9928 2.00000 85 -9.9809 2.00000 86 -9.9619 2.00000 87 -9.9511 2.00000 88 -9.8871 2.00000 89 -9.8769 2.00000 90 -9.7268 2.00000 91 -9.6655 2.00000 92 -9.5105 2.00000 93 -9.1664 2.00000 94 -9.0875 2.00000 95 -8.9671 2.00000 96 -8.9387 2.00000 97 -8.8766 2.00000 98 -8.8411 2.00000 99 -8.7871 2.00000 100 -8.7494 2.00000 101 -8.7287 2.00000 102 -8.6283 2.00000 103 -8.6049 2.00000 104 -8.5337 2.00000 105 -8.4671 2.00000 106 -8.3778 2.00000 107 -8.3557 2.00000 108 -8.2850 2.00000 109 -8.1821 2.00000 110 -8.1312 2.00000 111 -8.1276 2.00000 112 -8.0618 2.00000 113 -8.0372 2.00000 114 -8.0047 2.00000 115 -7.9977 2.00000 116 -7.9689 2.00000 117 -7.9621 2.00000 118 -7.9244 2.00000 119 -7.9114 2.00000 120 -7.8974 2.00000 121 -7.8811 2.00000 122 -7.8495 2.00000 123 -7.8297 2.00000 124 -7.7941 2.00000 125 -7.7499 2.00000 126 -7.7103 2.00000 127 -7.7021 2.00000 128 -7.6684 2.00000 129 -7.6239 2.00000 130 -7.6063 2.00000 131 -7.5611 2.00000 132 -7.5305 2.00000 133 -7.4923 2.00000 134 -7.4859 2.00000 135 -7.4330 2.00000 136 -7.3842 2.00000 137 -7.2913 2.00000 138 -7.2858 2.00000 139 -7.2136 2.00000 140 -7.1316 2.00000 141 -6.9538 2.00000 142 -6.6535 2.00000 143 -6.2767 2.00000 144 -6.0094 2.00000 145 -5.9145 2.00000 146 -5.8174 2.00000 147 -5.7599 2.00000 148 -5.7427 2.00000 149 -5.7004 2.00000 150 -5.6773 2.00000 151 -5.6397 2.00000 152 -5.6279 2.00000 153 -5.5738 2.00000 154 -5.5305 2.00000 155 -5.5117 2.00000 156 -5.4779 2.00000 157 -5.4640 2.00000 158 -5.4560 2.00000 159 -5.4036 2.00000 160 -5.4008 2.00000 161 -5.3837 2.00000 162 -5.3666 2.00000 163 -5.3561 2.00000 164 -5.3199 2.00000 165 -5.2547 2.00000 166 -5.2457 2.00000 167 -5.2197 2.00000 168 -5.1795 2.00000 169 -5.1092 2.00000 170 -5.0779 2.00000 171 -5.0626 2.00000 172 -5.0481 2.00000 173 -5.0335 2.00000 174 -5.0139 2.00000 175 -4.9847 2.00000 176 -4.9477 2.00000 177 -4.9242 2.00000 178 -4.9122 2.00000 179 -4.8834 2.00000 180 -4.8637 2.00000 181 -4.8417 2.00000 182 -4.8254 2.00000 183 -4.8104 2.00000 184 -4.7806 2.00000 185 -4.7529 2.00000 186 -4.7421 2.00000 187 -4.7176 2.00000 188 -4.7158 2.00000 189 -4.6972 2.00000 190 -4.6620 2.00000 191 -4.6382 2.00000 192 -4.6195 2.00000 193 -4.5991 2.00000 194 -4.5872 2.00000 195 -4.5453 2.00000 196 -4.5219 2.00000 197 -4.5105 2.00000 198 -4.4706 2.00000 199 -4.4483 2.00000 200 -4.4282 2.00000 201 -4.4088 2.00000 202 -4.3924 2.00000 203 -4.3640 2.00000 204 -4.3388 2.00000 205 -4.3306 2.00000 206 -4.3007 2.00000 207 -4.2941 2.00000 208 -4.2566 2.00000 209 -4.2490 2.00000 210 -4.2221 2.00000 211 -4.1834 2.00000 212 -4.1547 2.00000 213 -4.1389 2.00000 214 -4.1061 2.00000 215 -4.0823 2.00000 216 -4.0375 2.00000 217 -4.0347 2.00000 218 -3.9874 2.00000 219 -3.9555 2.00000 220 -3.9417 2.00000 221 -3.9204 2.00000 222 -3.9114 2.00000 223 -3.8733 2.00000 224 -3.8543 2.00000 225 -3.8406 2.00000 226 -3.8301 2.00000 227 -3.8030 2.00000 228 -3.7888 2.00000 229 -3.7502 2.00000 230 -3.7430 2.00000 231 -3.7223 2.00000 232 -3.7089 2.00000 233 -3.6694 2.00000 234 -3.6541 2.00000 235 -3.6215 2.00000 236 -3.6120 2.00000 237 -3.5790 2.00000 238 -3.5609 2.00000 239 -3.5275 2.00000 240 -3.5089 2.00000 241 -3.4839 2.00000 242 -3.4605 2.00000 243 -3.4222 2.00000 244 -3.4097 2.00000 245 -3.3987 2.00000 246 -3.3799 2.00000 247 -3.3498 2.00000 248 -3.3235 2.00000 249 -3.3184 2.00000 250 -3.2906 2.00000 251 -3.2551 2.00000 252 -3.2482 2.00000 253 -3.2334 2.00000 254 -3.2101 2.00000 255 -3.1853 2.00000 256 -3.1502 2.00000 257 -3.1432 2.00000 258 -3.1205 2.00000 259 -3.0920 2.00000 260 -3.0869 2.00000 261 -3.0666 2.00000 262 -3.0420 2.00000 263 -3.0186 2.00000 264 -2.9995 2.00000 265 -2.9905 2.00000 266 -2.9687 2.00000 267 -2.9537 2.00000 268 -2.8832 2.00000 269 -2.8542 2.00000 270 -2.8179 2.00000 271 -2.8022 2.00000 272 -2.7480 2.00000 273 -2.7079 2.00000 274 -2.6771 2.00000 275 -2.6605 2.00000 276 -2.5679 2.00000 277 -2.5098 2.00000 278 -2.4999 2.00000 279 -2.4329 2.00000 280 -1.3749 1.99996 281 2.5272 -0.00000 282 3.1263 -0.00000 283 3.6194 -0.00000 284 4.0021 -0.00000 285 4.3455 0.00000 286 4.4585 0.00000 287 4.4925 0.00000 288 4.5369 0.00000 289 4.6167 0.00000 290 4.8338 0.00000 291 4.8745 0.00000 292 5.0218 0.00000 293 5.1530 0.00000 294 5.1814 0.00000 295 5.2264 0.00000 296 5.2825 0.00000 297 5.3518 0.00000 298 5.3875 0.00000 299 5.4595 0.00000 300 5.5099 0.00000 301 5.6200 0.00000 302 5.6470 0.00000 303 5.6999 0.00000 304 5.7555 0.00000 305 5.8517 0.00000 306 5.8720 0.00000 307 5.9707 0.00000 308 6.0140 0.00000 309 6.0683 0.00000 310 6.0955 0.00000 311 6.2032 0.00000 312 6.2142 0.00000 313 6.2351 0.00000 314 6.2515 0.00000 315 6.3187 0.00000 316 6.3365 0.00000 317 6.3601 0.00000 318 6.4022 0.00000 319 6.4157 0.00000 320 6.4676 0.00000 321 6.5259 0.00000 322 6.5651 0.00000 323 6.5972 0.00000 324 6.6224 0.00000 325 6.6314 0.00000 326 6.6499 0.00000 327 6.6665 0.00000 328 6.7519 0.00000 329 6.7602 0.00000 330 6.7876 0.00000 331 6.8138 0.00000 332 6.8363 0.00000 333 6.8715 0.00000 334 6.8830 0.00000 335 6.9016 0.00000 336 6.9321 0.00000 337 6.9774 0.00000 338 7.0161 0.00000 339 7.0602 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -22.4412 2.00000 2 -21.9524 2.00000 3 -21.8151 2.00000 4 -21.7174 2.00000 5 -21.7026 2.00000 6 -21.6023 2.00000 7 -21.5595 2.00000 8 -21.5105 2.00000 9 -21.4438 2.00000 10 -21.3910 2.00000 11 -21.3443 2.00000 12 -21.3262 2.00000 13 -21.3076 2.00000 14 -21.2988 2.00000 15 -21.2709 2.00000 16 -21.2475 2.00000 17 -21.2083 2.00000 18 -21.1806 2.00000 19 -20.9781 2.00000 20 -20.9557 2.00000 21 -20.8621 2.00000 22 -20.8359 2.00000 23 -20.7960 2.00000 24 -20.7890 2.00000 25 -20.7018 2.00000 26 -20.6904 2.00000 27 -20.6530 2.00000 28 -20.6194 2.00000 29 -20.5946 2.00000 30 -20.5245 2.00000 31 -20.4779 2.00000 32 -20.4308 2.00000 33 -20.3793 2.00000 34 -20.3402 2.00000 35 -20.3179 2.00000 36 -20.2984 2.00000 37 -20.2627 2.00000 38 -20.2478 2.00000 39 -20.2132 2.00000 40 -20.2097 2.00000 41 -20.1783 2.00000 42 -20.1441 2.00000 43 -20.0877 2.00000 44 -20.0686 2.00000 45 -20.0413 2.00000 46 -20.0309 2.00000 47 -20.0201 2.00000 48 -19.9961 2.00000 49 -19.9862 2.00000 50 -19.9732 2.00000 51 -19.9302 2.00000 52 -19.9164 2.00000 53 -19.8981 2.00000 54 -19.8859 2.00000 55 -19.8683 2.00000 56 -19.8351 2.00000 57 -19.8270 2.00000 58 -19.7834 2.00000 59 -19.7712 2.00000 60 -19.7595 2.00000 61 -19.7537 2.00000 62 -19.7443 2.00000 63 -19.7358 2.00000 64 -19.6952 2.00000 65 -19.6759 2.00000 66 -19.6567 2.00000 67 -19.5742 2.00000 68 -19.5538 2.00000 69 -19.5508 2.00000 70 -19.1989 2.00000 71 -11.5226 2.00000 72 -11.4002 2.00000 73 -11.2315 2.00000 74 -11.0986 2.00000 75 -10.9992 2.00000 76 -10.9286 2.00000 77 -10.7148 2.00000 78 -10.6660 2.00000 79 -10.6185 2.00000 80 -10.5956 2.00000 81 -10.5751 2.00000 82 -10.5266 2.00000 83 -10.4394 2.00000 84 -10.3645 2.00000 85 -10.0496 2.00000 86 -9.9615 2.00000 87 -9.8881 2.00000 88 -9.7842 2.00000 89 -9.6184 2.00000 90 -9.3268 2.00000 91 -9.2864 2.00000 92 -9.2324 2.00000 93 -9.1986 2.00000 94 -9.1775 2.00000 95 -9.1675 2.00000 96 -9.1228 2.00000 97 -9.0857 2.00000 98 -8.9645 2.00000 99 -8.7903 2.00000 100 -8.7497 2.00000 101 -8.7121 2.00000 102 -8.6825 2.00000 103 -8.6190 2.00000 104 -8.5511 2.00000 105 -8.4910 2.00000 106 -8.3767 2.00000 107 -8.2880 2.00000 108 -8.2532 2.00000 109 -8.1727 2.00000 110 -8.1232 2.00000 111 -8.0869 2.00000 112 -8.0439 2.00000 113 -8.0386 2.00000 114 -8.0205 2.00000 115 -7.9914 2.00000 116 -7.9733 2.00000 117 -7.9313 2.00000 118 -7.9220 2.00000 119 -7.8875 2.00000 120 -7.8729 2.00000 121 -7.8455 2.00000 122 -7.8183 2.00000 123 -7.7886 2.00000 124 -7.7571 2.00000 125 -7.7473 2.00000 126 -7.7299 2.00000 127 -7.7185 2.00000 128 -7.6789 2.00000 129 -7.6688 2.00000 130 -7.6362 2.00000 131 -7.5778 2.00000 132 -7.5612 2.00000 133 -7.5199 2.00000 134 -7.4719 2.00000 135 -7.4428 2.00000 136 -7.4259 2.00000 137 -7.3436 2.00000 138 -7.2952 2.00000 139 -7.1796 2.00000 140 -7.1011 2.00000 141 -6.9408 2.00000 142 -6.6964 2.00000 143 -6.1981 2.00000 144 -6.0379 2.00000 145 -5.9213 2.00000 146 -5.8326 2.00000 147 -5.7702 2.00000 148 -5.7335 2.00000 149 -5.7107 2.00000 150 -5.6821 2.00000 151 -5.6608 2.00000 152 -5.6235 2.00000 153 -5.5777 2.00000 154 -5.5438 2.00000 155 -5.5238 2.00000 156 -5.4675 2.00000 157 -5.4193 2.00000 158 -5.3942 2.00000 159 -5.3671 2.00000 160 -5.3609 2.00000 161 -5.3423 2.00000 162 -5.3177 2.00000 163 -5.2993 2.00000 164 -5.2572 2.00000 165 -5.2566 2.00000 166 -5.2186 2.00000 167 -5.2002 2.00000 168 -5.1782 2.00000 169 -5.1513 2.00000 170 -5.1328 2.00000 171 -5.1158 2.00000 172 -5.0843 2.00000 173 -5.0586 2.00000 174 -5.0536 2.00000 175 -5.0191 2.00000 176 -5.0012 2.00000 177 -4.9924 2.00000 178 -4.9673 2.00000 179 -4.9310 2.00000 180 -4.8858 2.00000 181 -4.8506 2.00000 182 -4.8305 2.00000 183 -4.8009 2.00000 184 -4.7759 2.00000 185 -4.7540 2.00000 186 -4.7439 2.00000 187 -4.7009 2.00000 188 -4.6912 2.00000 189 -4.6626 2.00000 190 -4.6338 2.00000 191 -4.6224 2.00000 192 -4.5940 2.00000 193 -4.5461 2.00000 194 -4.5330 2.00000 195 -4.5194 2.00000 196 -4.5062 2.00000 197 -4.4790 2.00000 198 -4.4752 2.00000 199 -4.4517 2.00000 200 -4.4285 2.00000 201 -4.3949 2.00000 202 -4.3700 2.00000 203 -4.3553 2.00000 204 -4.3245 2.00000 205 -4.3007 2.00000 206 -4.2971 2.00000 207 -4.2748 2.00000 208 -4.2456 2.00000 209 -4.2408 2.00000 210 -4.2229 2.00000 211 -4.1661 2.00000 212 -4.1635 2.00000 213 -4.1374 2.00000 214 -4.1089 2.00000 215 -4.0860 2.00000 216 -4.0757 2.00000 217 -4.0688 2.00000 218 -4.0551 2.00000 219 -3.9773 2.00000 220 -3.9566 2.00000 221 -3.9226 2.00000 222 -3.8837 2.00000 223 -3.8747 2.00000 224 -3.8632 2.00000 225 -3.8421 2.00000 226 -3.8325 2.00000 227 -3.8188 2.00000 228 -3.8072 2.00000 229 -3.7904 2.00000 230 -3.7490 2.00000 231 -3.7256 2.00000 232 -3.7144 2.00000 233 -3.6882 2.00000 234 -3.6687 2.00000 235 -3.6589 2.00000 236 -3.6189 2.00000 237 -3.6089 2.00000 238 -3.5795 2.00000 239 -3.5518 2.00000 240 -3.5105 2.00000 241 -3.4953 2.00000 242 -3.4332 2.00000 243 -3.4208 2.00000 244 -3.3799 2.00000 245 -3.3726 2.00000 246 -3.3645 2.00000 247 -3.3379 2.00000 248 -3.3080 2.00000 249 -3.3047 2.00000 250 -3.2921 2.00000 251 -3.2790 2.00000 252 -3.2573 2.00000 253 -3.1991 2.00000 254 -3.1929 2.00000 255 -3.1732 2.00000 256 -3.1441 2.00000 257 -3.1218 2.00000 258 -3.0983 2.00000 259 -3.0888 2.00000 260 -3.0744 2.00000 261 -3.0702 2.00000 262 -3.0384 2.00000 263 -3.0262 2.00000 264 -3.0032 2.00000 265 -2.9922 2.00000 266 -2.9464 2.00000 267 -2.9354 2.00000 268 -2.8917 2.00000 269 -2.8871 2.00000 270 -2.8287 2.00000 271 -2.8116 2.00000 272 -2.7705 2.00000 273 -2.7012 2.00000 274 -2.6617 2.00000 275 -2.6394 2.00000 276 -2.5917 2.00000 277 -2.5217 2.00000 278 -2.5059 2.00000 279 -2.4737 2.00000 280 -1.3746 1.99923 281 2.8036 -0.00000 282 3.5591 -0.00000 283 3.6539 -0.00000 284 3.7161 -0.00000 285 3.9725 -0.00000 286 4.1807 0.00000 287 4.3506 0.00000 288 4.6955 0.00000 289 4.7474 0.00000 290 4.7604 0.00000 291 4.8194 0.00000 292 4.8450 0.00000 293 4.9259 0.00000 294 5.1213 0.00000 295 5.1842 0.00000 296 5.2658 0.00000 297 5.3772 0.00000 298 5.4610 0.00000 299 5.5372 0.00000 300 5.6173 0.00000 301 5.6682 0.00000 302 5.7397 0.00000 303 5.7636 0.00000 304 5.8019 0.00000 305 5.8427 0.00000 306 5.9252 0.00000 307 5.9870 0.00000 308 5.9987 0.00000 309 6.0776 0.00000 310 6.1185 0.00000 311 6.1392 0.00000 312 6.1703 0.00000 313 6.2519 0.00000 314 6.3000 0.00000 315 6.3504 0.00000 316 6.3698 0.00000 317 6.4067 0.00000 318 6.4353 0.00000 319 6.5105 0.00000 320 6.5352 0.00000 321 6.5387 0.00000 322 6.5780 0.00000 323 6.6179 0.00000 324 6.6406 0.00000 325 6.6526 0.00000 326 6.6801 0.00000 327 6.7299 0.00000 328 6.7566 0.00000 329 6.7708 0.00000 330 6.7896 0.00000 331 6.8158 0.00000 332 6.8416 0.00000 333 6.8664 0.00000 334 6.8930 0.00000 335 6.9044 0.00000 336 6.9367 0.00000 337 6.9439 0.00000 338 6.9819 0.00000 339 7.0074 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -22.4461 2.00000 2 -21.8968 2.00000 3 -21.8321 2.00000 4 -21.7594 2.00000 5 -21.7267 2.00000 6 -21.5812 2.00000 7 -21.5580 2.00000 8 -21.4976 2.00000 9 -21.4526 2.00000 10 -21.3786 2.00000 11 -21.3689 2.00000 12 -21.3411 2.00000 13 -21.3009 2.00000 14 -21.2899 2.00000 15 -21.2680 2.00000 16 -21.2359 2.00000 17 -21.2144 2.00000 18 -21.0871 2.00000 19 -21.0116 2.00000 20 -20.9839 2.00000 21 -20.8957 2.00000 22 -20.8757 2.00000 23 -20.8027 2.00000 24 -20.7663 2.00000 25 -20.7195 2.00000 26 -20.6985 2.00000 27 -20.6377 2.00000 28 -20.5849 2.00000 29 -20.5770 2.00000 30 -20.5494 2.00000 31 -20.4851 2.00000 32 -20.4245 2.00000 33 -20.3793 2.00000 34 -20.3667 2.00000 35 -20.3410 2.00000 36 -20.2842 2.00000 37 -20.2454 2.00000 38 -20.2413 2.00000 39 -20.2221 2.00000 40 -20.2171 2.00000 41 -20.1693 2.00000 42 -20.1408 2.00000 43 -20.0924 2.00000 44 -20.0624 2.00000 45 -20.0487 2.00000 46 -20.0274 2.00000 47 -20.0136 2.00000 48 -19.9724 2.00000 49 -19.9528 2.00000 50 -19.9267 2.00000 51 -19.9109 2.00000 52 -19.9036 2.00000 53 -19.8989 2.00000 54 -19.8816 2.00000 55 -19.8624 2.00000 56 -19.8567 2.00000 57 -19.8400 2.00000 58 -19.8022 2.00000 59 -19.7946 2.00000 60 -19.7832 2.00000 61 -19.7722 2.00000 62 -19.7571 2.00000 63 -19.6958 2.00000 64 -19.6741 2.00000 65 -19.6561 2.00000 66 -19.6366 2.00000 67 -19.6255 2.00000 68 -19.5994 2.00000 69 -19.5389 2.00000 70 -19.1984 2.00000 71 -11.5562 2.00000 72 -11.4550 2.00000 73 -11.2367 2.00000 74 -11.0682 2.00000 75 -10.9005 2.00000 76 -10.8924 2.00000 77 -10.7619 2.00000 78 -10.6795 2.00000 79 -10.6133 2.00000 80 -10.5404 2.00000 81 -10.5310 2.00000 82 -10.5047 2.00000 83 -10.4772 2.00000 84 -10.4662 2.00000 85 -9.9951 2.00000 86 -9.9536 2.00000 87 -9.9267 2.00000 88 -9.8634 2.00000 89 -9.4432 2.00000 90 -9.3435 2.00000 91 -9.3213 2.00000 92 -9.2809 2.00000 93 -9.2260 2.00000 94 -9.1958 2.00000 95 -9.1388 2.00000 96 -9.1188 2.00000 97 -9.1034 2.00000 98 -8.8959 2.00000 99 -8.8516 2.00000 100 -8.6998 2.00000 101 -8.6044 2.00000 102 -8.5681 2.00000 103 -8.4756 2.00000 104 -8.4482 2.00000 105 -8.4353 2.00000 106 -8.4040 2.00000 107 -8.3763 2.00000 108 -8.3715 2.00000 109 -8.3315 2.00000 110 -8.2858 2.00000 111 -8.1715 2.00000 112 -8.1567 2.00000 113 -8.0810 2.00000 114 -8.0345 2.00000 115 -8.0170 2.00000 116 -7.9656 2.00000 117 -7.9376 2.00000 118 -7.8873 2.00000 119 -7.8631 2.00000 120 -7.8385 2.00000 121 -7.8258 2.00000 122 -7.8079 2.00000 123 -7.7813 2.00000 124 -7.7611 2.00000 125 -7.7480 2.00000 126 -7.7320 2.00000 127 -7.7019 2.00000 128 -7.6712 2.00000 129 -7.6369 2.00000 130 -7.6215 2.00000 131 -7.5974 2.00000 132 -7.5725 2.00000 133 -7.5281 2.00000 134 -7.5078 2.00000 135 -7.4007 2.00000 136 -7.3863 2.00000 137 -7.3659 2.00000 138 -7.2875 2.00000 139 -7.2106 2.00000 140 -7.1358 2.00000 141 -6.9615 2.00000 142 -6.6464 2.00000 143 -6.2257 2.00000 144 -6.0344 2.00000 145 -5.9449 2.00000 146 -5.8445 2.00000 147 -5.7561 2.00000 148 -5.6766 2.00000 149 -5.6609 2.00000 150 -5.6112 2.00000 151 -5.6084 2.00000 152 -5.5787 2.00000 153 -5.5621 2.00000 154 -5.5453 2.00000 155 -5.5199 2.00000 156 -5.4828 2.00000 157 -5.4676 2.00000 158 -5.4205 2.00000 159 -5.4094 2.00000 160 -5.3916 2.00000 161 -5.3646 2.00000 162 -5.3325 2.00000 163 -5.3042 2.00000 164 -5.2515 2.00000 165 -5.2133 2.00000 166 -5.1894 2.00000 167 -5.1787 2.00000 168 -5.1647 2.00000 169 -5.1445 2.00000 170 -5.1114 2.00000 171 -5.0899 2.00000 172 -5.0766 2.00000 173 -5.0469 2.00000 174 -5.0243 2.00000 175 -5.0052 2.00000 176 -4.9753 2.00000 177 -4.9458 2.00000 178 -4.9285 2.00000 179 -4.9177 2.00000 180 -4.8618 2.00000 181 -4.8468 2.00000 182 -4.8218 2.00000 183 -4.8138 2.00000 184 -4.7902 2.00000 185 -4.7776 2.00000 186 -4.7592 2.00000 187 -4.7384 2.00000 188 -4.7091 2.00000 189 -4.6942 2.00000 190 -4.6572 2.00000 191 -4.6500 2.00000 192 -4.6128 2.00000 193 -4.6110 2.00000 194 -4.5842 2.00000 195 -4.5616 2.00000 196 -4.5297 2.00000 197 -4.4969 2.00000 198 -4.4704 2.00000 199 -4.4542 2.00000 200 -4.4190 2.00000 201 -4.3873 2.00000 202 -4.3616 2.00000 203 -4.3403 2.00000 204 -4.3218 2.00000 205 -4.3002 2.00000 206 -4.2754 2.00000 207 -4.2470 2.00000 208 -4.2232 2.00000 209 -4.2100 2.00000 210 -4.1619 2.00000 211 -4.1491 2.00000 212 -4.1394 2.00000 213 -4.1358 2.00000 214 -4.1108 2.00000 215 -4.0824 2.00000 216 -4.0575 2.00000 217 -4.0383 2.00000 218 -4.0082 2.00000 219 -4.0079 2.00000 220 -3.9873 2.00000 221 -3.9844 2.00000 222 -3.9440 2.00000 223 -3.9322 2.00000 224 -3.9071 2.00000 225 -3.8993 2.00000 226 -3.8431 2.00000 227 -3.8075 2.00000 228 -3.7957 2.00000 229 -3.7378 2.00000 230 -3.7271 2.00000 231 -3.7096 2.00000 232 -3.6989 2.00000 233 -3.6935 2.00000 234 -3.6694 2.00000 235 -3.6152 2.00000 236 -3.6089 2.00000 237 -3.5991 2.00000 238 -3.5792 2.00000 239 -3.5120 2.00000 240 -3.4734 2.00000 241 -3.4537 2.00000 242 -3.4430 2.00000 243 -3.4358 2.00000 244 -3.4223 2.00000 245 -3.4101 2.00000 246 -3.3417 2.00000 247 -3.3283 2.00000 248 -3.3027 2.00000 249 -3.2967 2.00000 250 -3.2797 2.00000 251 -3.2566 2.00000 252 -3.2476 2.00000 253 -3.2237 2.00000 254 -3.2142 2.00000 255 -3.1816 2.00000 256 -3.1784 2.00000 257 -3.1454 2.00000 258 -3.1337 2.00000 259 -3.1177 2.00000 260 -3.1087 2.00000 261 -3.0803 2.00000 262 -3.0492 2.00000 263 -3.0061 2.00000 264 -2.9931 2.00000 265 -2.9634 2.00000 266 -2.9405 2.00000 267 -2.9200 2.00000 268 -2.9143 2.00000 269 -2.8939 2.00000 270 -2.8730 2.00000 271 -2.8083 2.00000 272 -2.7549 2.00000 273 -2.6848 2.00000 274 -2.6710 2.00000 275 -2.6291 2.00000 276 -2.6210 2.00000 277 -2.5328 2.00000 278 -2.4864 2.00000 279 -2.4555 2.00000 280 -1.3752 2.00070 281 3.0096 -0.00000 282 3.2612 -0.00000 283 3.6206 -0.00000 284 3.6590 -0.00000 285 4.0747 -0.00000 286 4.0853 -0.00000 287 4.3906 0.00000 288 4.6148 0.00000 289 4.7431 0.00000 290 4.7720 0.00000 291 4.8135 0.00000 292 4.8668 0.00000 293 5.0643 0.00000 294 5.1891 0.00000 295 5.2794 0.00000 296 5.3391 0.00000 297 5.4077 0.00000 298 5.4964 0.00000 299 5.5377 0.00000 300 5.5886 0.00000 301 5.6438 0.00000 302 5.6543 0.00000 303 5.7020 0.00000 304 5.7292 0.00000 305 5.8925 0.00000 306 5.9083 0.00000 307 5.9244 0.00000 308 5.9564 0.00000 309 6.0266 0.00000 310 6.0441 0.00000 311 6.1786 0.00000 312 6.2385 0.00000 313 6.2686 0.00000 314 6.2977 0.00000 315 6.3775 0.00000 316 6.4020 0.00000 317 6.4393 0.00000 318 6.4473 0.00000 319 6.4581 0.00000 320 6.4938 0.00000 321 6.5202 0.00000 322 6.5348 0.00000 323 6.6050 0.00000 324 6.6224 0.00000 325 6.6582 0.00000 326 6.6841 0.00000 327 6.7079 0.00000 328 6.7377 0.00000 329 6.7566 0.00000 330 6.7904 0.00000 331 6.8091 0.00000 332 6.8440 0.00000 333 6.8580 0.00000 334 6.8997 0.00000 335 6.9324 0.00000 336 6.9570 0.00000 337 6.9886 0.00000 338 7.0377 0.00000 339 7.0712 0.00000 k-point 4 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -22.4300 2.00000 2 -21.9253 2.00000 3 -21.8105 2.00000 4 -21.7368 2.00000 5 -21.6731 2.00000 6 -21.6417 2.00000 7 -21.5741 2.00000 8 -21.5068 2.00000 9 -21.4831 2.00000 10 -21.4471 2.00000 11 -21.3963 2.00000 12 -21.3683 2.00000 13 -21.3075 2.00000 14 -21.2812 2.00000 15 -21.2213 2.00000 16 -21.1894 2.00000 17 -21.1412 2.00000 18 -21.0963 2.00000 19 -21.0732 2.00000 20 -20.9617 2.00000 21 -20.9408 2.00000 22 -20.9163 2.00000 23 -20.8125 2.00000 24 -20.7665 2.00000 25 -20.7174 2.00000 26 -20.6696 2.00000 27 -20.6337 2.00000 28 -20.5568 2.00000 29 -20.5173 2.00000 30 -20.4884 2.00000 31 -20.4517 2.00000 32 -20.4154 2.00000 33 -20.3996 2.00000 34 -20.3863 2.00000 35 -20.3383 2.00000 36 -20.3072 2.00000 37 -20.2502 2.00000 38 -20.2018 2.00000 39 -20.1892 2.00000 40 -20.1386 2.00000 41 -20.1224 2.00000 42 -20.1055 2.00000 43 -20.1033 2.00000 44 -20.0813 2.00000 45 -20.0650 2.00000 46 -20.0483 2.00000 47 -20.0300 2.00000 48 -20.0137 2.00000 49 -19.9902 2.00000 50 -19.9488 2.00000 51 -19.9392 2.00000 52 -19.9042 2.00000 53 -19.8986 2.00000 54 -19.8860 2.00000 55 -19.8653 2.00000 56 -19.8517 2.00000 57 -19.8422 2.00000 58 -19.8085 2.00000 59 -19.7937 2.00000 60 -19.7712 2.00000 61 -19.7623 2.00000 62 -19.7530 2.00000 63 -19.7491 2.00000 64 -19.7334 2.00000 65 -19.6422 2.00000 66 -19.6265 2.00000 67 -19.6206 2.00000 68 -19.5974 2.00000 69 -19.5369 2.00000 70 -19.1989 2.00000 71 -11.4123 2.00000 72 -11.2313 2.00000 73 -11.1680 2.00000 74 -11.1179 2.00000 75 -11.0843 2.00000 76 -10.9045 2.00000 77 -10.8568 2.00000 78 -10.8378 2.00000 79 -10.7773 2.00000 80 -10.7091 2.00000 81 -10.5182 2.00000 82 -10.4333 2.00000 83 -10.3411 2.00000 84 -10.2954 2.00000 85 -10.0252 2.00000 86 -9.9927 2.00000 87 -9.8569 2.00000 88 -9.7378 2.00000 89 -9.5389 2.00000 90 -9.4750 2.00000 91 -9.4358 2.00000 92 -9.2781 2.00000 93 -9.2417 2.00000 94 -9.1349 2.00000 95 -9.1011 2.00000 96 -8.9905 2.00000 97 -8.9157 2.00000 98 -8.8124 2.00000 99 -8.8020 2.00000 100 -8.7777 2.00000 101 -8.7224 2.00000 102 -8.6591 2.00000 103 -8.6435 2.00000 104 -8.4795 2.00000 105 -8.4548 2.00000 106 -8.4336 2.00000 107 -8.3648 2.00000 108 -8.3509 2.00000 109 -8.3297 2.00000 110 -8.2364 2.00000 111 -8.1392 2.00000 112 -8.1078 2.00000 113 -7.9978 2.00000 114 -7.9895 2.00000 115 -7.9761 2.00000 116 -7.9644 2.00000 117 -7.9322 2.00000 118 -7.9042 2.00000 119 -7.8883 2.00000 120 -7.8604 2.00000 121 -7.8324 2.00000 122 -7.8203 2.00000 123 -7.7908 2.00000 124 -7.7845 2.00000 125 -7.7453 2.00000 126 -7.7251 2.00000 127 -7.6954 2.00000 128 -7.6620 2.00000 129 -7.6498 2.00000 130 -7.6338 2.00000 131 -7.5983 2.00000 132 -7.5745 2.00000 133 -7.5209 2.00000 134 -7.5152 2.00000 135 -7.4644 2.00000 136 -7.4037 2.00000 137 -7.3911 2.00000 138 -7.2889 2.00000 139 -7.1546 2.00000 140 -7.1280 2.00000 141 -6.9572 2.00000 142 -6.6946 2.00000 143 -6.1474 2.00000 144 -6.0332 2.00000 145 -5.9262 2.00000 146 -5.8335 2.00000 147 -5.7553 2.00000 148 -5.7351 2.00000 149 -5.6752 2.00000 150 -5.6295 2.00000 151 -5.6073 2.00000 152 -5.5748 2.00000 153 -5.5649 2.00000 154 -5.5145 2.00000 155 -5.5111 2.00000 156 -5.4839 2.00000 157 -5.4494 2.00000 158 -5.4125 2.00000 159 -5.3794 2.00000 160 -5.3461 2.00000 161 -5.3216 2.00000 162 -5.3179 2.00000 163 -5.2675 2.00000 164 -5.2668 2.00000 165 -5.2383 2.00000 166 -5.2347 2.00000 167 -5.2138 2.00000 168 -5.1856 2.00000 169 -5.1658 2.00000 170 -5.1449 2.00000 171 -5.1232 2.00000 172 -5.0877 2.00000 173 -5.0512 2.00000 174 -5.0254 2.00000 175 -5.0053 2.00000 176 -4.9464 2.00000 177 -4.9294 2.00000 178 -4.9198 2.00000 179 -4.8911 2.00000 180 -4.8642 2.00000 181 -4.8526 2.00000 182 -4.8251 2.00000 183 -4.8206 2.00000 184 -4.8073 2.00000 185 -4.7821 2.00000 186 -4.7672 2.00000 187 -4.7527 2.00000 188 -4.7327 2.00000 189 -4.6951 2.00000 190 -4.6664 2.00000 191 -4.6487 2.00000 192 -4.6199 2.00000 193 -4.5789 2.00000 194 -4.5592 2.00000 195 -4.5181 2.00000 196 -4.4821 2.00000 197 -4.4621 2.00000 198 -4.4383 2.00000 199 -4.4185 2.00000 200 -4.4102 2.00000 201 -4.3769 2.00000 202 -4.3538 2.00000 203 -4.3360 2.00000 204 -4.3122 2.00000 205 -4.2754 2.00000 206 -4.2680 2.00000 207 -4.2357 2.00000 208 -4.2215 2.00000 209 -4.2137 2.00000 210 -4.1986 2.00000 211 -4.1869 2.00000 212 -4.1628 2.00000 213 -4.1498 2.00000 214 -4.1396 2.00000 215 -4.1158 2.00000 216 -4.0663 2.00000 217 -4.0284 2.00000 218 -4.0020 2.00000 219 -3.9815 2.00000 220 -3.9711 2.00000 221 -3.9597 2.00000 222 -3.9295 2.00000 223 -3.9044 2.00000 224 -3.8990 2.00000 225 -3.8787 2.00000 226 -3.8688 2.00000 227 -3.8251 2.00000 228 -3.8137 2.00000 229 -3.7869 2.00000 230 -3.7832 2.00000 231 -3.7261 2.00000 232 -3.7061 2.00000 233 -3.7010 2.00000 234 -3.6787 2.00000 235 -3.6637 2.00000 236 -3.6253 2.00000 237 -3.6107 2.00000 238 -3.5706 2.00000 239 -3.5564 2.00000 240 -3.5276 2.00000 241 -3.5090 2.00000 242 -3.4701 2.00000 243 -3.4245 2.00000 244 -3.3976 2.00000 245 -3.3755 2.00000 246 -3.3467 2.00000 247 -3.3256 2.00000 248 -3.2717 2.00000 249 -3.2606 2.00000 250 -3.2453 2.00000 251 -3.2412 2.00000 252 -3.2211 2.00000 253 -3.2063 2.00000 254 -3.1862 2.00000 255 -3.1751 2.00000 256 -3.1546 2.00000 257 -3.1437 2.00000 258 -3.1217 2.00000 259 -3.1176 2.00000 260 -3.0830 2.00000 261 -3.0721 2.00000 262 -3.0463 2.00000 263 -3.0077 2.00000 264 -2.9816 2.00000 265 -2.9618 2.00000 266 -2.9445 2.00000 267 -2.9391 2.00000 268 -2.8987 2.00000 269 -2.8939 2.00000 270 -2.8869 2.00000 271 -2.8226 2.00000 272 -2.7824 2.00000 273 -2.7311 2.00000 274 -2.6854 2.00000 275 -2.5793 2.00000 276 -2.5654 2.00000 277 -2.5434 2.00000 278 -2.5359 2.00000 279 -2.5089 2.00000 280 -1.3750 2.00011 281 3.2144 -0.00000 282 3.5005 -0.00000 283 4.0061 -0.00000 284 4.0426 -0.00000 285 4.0863 -0.00000 286 4.1021 -0.00000 287 4.1106 -0.00000 288 4.1837 0.00000 289 4.4090 0.00000 290 4.4948 0.00000 291 4.6443 0.00000 292 4.7057 0.00000 293 4.8511 0.00000 294 4.9942 0.00000 295 5.1122 0.00000 296 5.2245 0.00000 297 5.3255 0.00000 298 5.3835 0.00000 299 5.5106 0.00000 300 5.6196 0.00000 301 5.6460 0.00000 302 5.6583 0.00000 303 5.7293 0.00000 304 5.8365 0.00000 305 5.9499 0.00000 306 6.0071 0.00000 307 6.0551 0.00000 308 6.1018 0.00000 309 6.1446 0.00000 310 6.2194 0.00000 311 6.2879 0.00000 312 6.2970 0.00000 313 6.3598 0.00000 314 6.3841 0.00000 315 6.4109 0.00000 316 6.4530 0.00000 317 6.4753 0.00000 318 6.5049 0.00000 319 6.5439 0.00000 320 6.5633 0.00000 321 6.5783 0.00000 322 6.6339 0.00000 323 6.6552 0.00000 324 6.7013 0.00000 325 6.7208 0.00000 326 6.7452 0.00000 327 6.7658 0.00000 328 6.7757 0.00000 329 6.8166 0.00000 330 6.8470 0.00000 331 6.8763 0.00000 332 6.8810 0.00000 333 6.9063 0.00000 334 6.9124 0.00000 335 6.9456 0.00000 336 6.9571 0.00000 337 6.9878 0.00000 338 7.0096 0.00000 339 7.0420 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 19.213 26.811 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002 26.811 37.418 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003 -0.002 -0.003 4.284 -0.000 0.000 7.989 -0.000 0.000 -0.000 -0.000 -0.000 4.284 -0.000 -0.000 7.989 -0.000 -0.001 -0.002 0.000 -0.000 4.284 0.000 -0.000 7.989 -0.004 -0.005 7.989 -0.000 0.000 14.910 -0.001 0.000 -0.000 -0.001 -0.000 7.989 -0.000 -0.001 14.909 -0.001 -0.002 -0.003 0.000 -0.000 7.989 0.000 -0.001 14.909 total augmentation occupancy for first ion, spin component: 1 13.356 -7.077 0.198 0.018 0.076 -0.081 -0.008 -0.034 -7.077 3.881 -0.116 -0.012 -0.042 0.046 0.005 0.019 0.198 -0.116 5.979 0.060 -0.120 -1.968 -0.015 0.046 0.018 -0.012 0.060 6.441 0.021 -0.015 -2.147 -0.009 0.076 -0.042 -0.120 0.021 5.977 0.046 -0.009 -1.965 -0.081 0.046 -1.968 -0.015 0.046 0.668 0.005 -0.018 -0.008 0.005 -0.015 -2.147 -0.009 0.005 0.736 0.003 -0.034 0.019 0.046 -0.009 -1.965 -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 57744.77476 57582.94794-69203.67572 -31.62096 394.44521 -183.55776 Hartree 67665.01605 67286.21770-56905.33215 16.80357 442.86858 -119.30652 E(xc) -2610.95840 -2609.68898 -2611.06568 0.75732 -0.17823 -0.51315 Local ************************118202.56512 32.94601 -860.90922 267.56691 n-local -799.94730 -794.34976 -782.09888 -10.60296 -4.97692 1.37583 augment 335.03057 332.16153 330.02317 0.05542 2.01683 2.04052 Kinetic 10526.61087 10480.22249 10445.37471 -0.32902 30.21698 28.97375 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -17.8293649 -23.4306501 -40.6122337 8.0093733 3.4832440 -3.4204190 in kB -12.8414509 -16.8757298 -29.2506216 5.7686841 2.5087773 -2.4635282 external PRESSURE = -19.6559341 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 ----------------------------------------------------------------------------------------------- 0.485E+01 0.112E+02 0.736E+02 -.436E+01 -.104E+02 -.735E+02 -.468E+00 -.764E+00 -.144E-01 -.435E-04 -.997E-04 -.186E-03 0.236E+01 0.783E+01 0.232E+03 -.252E+01 -.762E+01 -.231E+03 0.809E-01 -.260E+00 -.304E+00 0.462E-06 -.593E-04 0.210E-03 0.466E+02 0.568E+02 -.456E+03 -.462E+02 -.580E+02 0.456E+03 -.424E+00 0.117E+01 -.145E+00 0.173E-04 -.173E-03 0.343E-03 0.239E+01 -.910E+01 0.508E+03 -.271E+01 0.118E+02 -.510E+03 0.321E+00 -.271E+01 0.147E+01 0.654E-04 -.811E-04 0.175E-03 0.180E+02 -.107E+01 -.764E+02 -.152E+02 0.231E+01 0.770E+02 -.299E+01 -.741E+00 -.130E+01 -.120E-03 -.628E-04 -.371E-03 0.817E+01 0.283E+00 0.375E+03 -.799E+01 -.995E-01 -.376E+03 -.195E+00 -.162E+00 0.294E+00 -.477E-04 -.507E-04 0.435E-03 -.611E+01 0.562E+01 -.213E+03 -.285E+00 -.290E+01 0.214E+03 0.641E+01 -.264E+01 -.819E+00 0.333E-04 -.114E-03 -.118E-03 -.331E+00 -.163E-01 0.744E+02 0.213E+00 -.140E+00 -.742E+02 0.136E-01 -.331E-01 0.151E-01 -.175E-04 0.655E-04 -.156E-03 -.271E+00 0.559E+01 0.228E+03 0.144E+00 -.524E+01 -.227E+03 0.993E-01 -.351E+00 -.261E+00 0.498E-05 0.103E-04 0.251E-03 0.271E+02 -.670E+02 -.456E+03 -.293E+02 0.658E+02 0.454E+03 0.227E+01 0.118E+01 0.184E+01 0.382E-04 0.264E-03 0.739E-03 0.318E+01 -.145E+02 0.509E+03 -.341E+01 0.171E+02 -.511E+03 0.230E+00 -.262E+01 0.161E+01 0.482E-04 0.184E-03 0.630E-04 0.958E+01 0.672E+00 -.105E+03 -.911E+01 -.144E+01 0.104E+03 -.127E-01 0.454E+00 0.110E+01 -.155E-03 0.635E-04 -.233E-03 0.664E+01 -.218E+01 0.374E+03 -.658E+01 0.217E+01 -.374E+03 -.733E-01 -.206E-01 0.376E+00 -.641E-04 0.119E-03 0.409E-03 0.652E+01 0.241E+02 -.271E+03 -.564E+01 -.225E+02 0.272E+03 -.847E+00 -.173E+01 -.130E+01 0.740E-05 0.602E-04 -.284E-04 -.402E+01 -.158E+01 0.817E+02 0.409E+01 0.112E+01 -.822E+02 -.423E-01 0.415E+00 0.258E+00 0.745E-04 -.881E-04 -.140E-03 -.655E+01 0.637E+01 0.227E+03 0.654E+01 -.609E+01 -.228E+03 0.831E-01 -.311E+00 0.252E+00 -.544E-05 -.347E-04 0.240E-03 -.470E+02 0.869E+02 -.495E+03 0.441E+02 -.832E+02 0.492E+03 0.306E+01 -.369E+01 0.252E+01 0.134E-04 -.954E-04 0.261E-03 -.592E+01 -.430E+01 0.511E+03 0.553E+01 0.711E+01 -.513E+03 0.429E+00 -.282E+01 0.157E+01 0.299E-04 -.139E-03 0.272E-03 0.144E+01 -.164E+02 -.640E+02 -.205E+01 0.176E+02 0.635E+02 0.356E+00 -.389E+00 0.244E+00 0.114E-03 -.949E-04 -.394E-03 -.128E+01 0.720E+00 0.381E+03 0.132E+01 -.686E+00 -.381E+03 -.180E-01 0.279E-01 -.331E+00 0.314E-05 -.645E-04 0.455E-03 -.118E+02 -.239E+02 -.228E+03 0.145E+02 0.235E+02 0.226E+03 -.267E+01 0.477E+00 0.166E+01 0.293E-04 -.492E-04 -.966E-04 -.273E+01 -.862E+01 0.750E+02 0.254E+01 0.762E+01 -.747E+02 0.122E+00 0.916E+00 -.201E+00 0.688E-04 0.900E-04 -.180E-03 -.579E-01 0.448E+01 0.232E+03 0.435E+00 -.426E+01 -.233E+03 -.317E+00 -.196E+00 0.248E+00 -.239E-04 0.319E-04 0.261E-03 -.398E+02 -.771E+02 -.477E+03 0.353E+02 0.783E+02 0.480E+03 0.447E+01 -.121E+01 -.336E+01 0.372E-05 0.108E-03 0.627E-03 -.666E+01 -.681E+01 0.512E+03 0.613E+01 0.960E+01 -.514E+03 0.567E+00 -.279E+01 0.160E+01 0.238E-04 0.152E-03 0.189E-03 -.398E+01 0.422E+01 -.103E+03 0.286E+01 -.573E+01 0.101E+03 0.150E+01 0.840E+00 0.248E+01 0.110E-03 0.571E-04 -.281E-03 -.267E+01 -.644E+01 0.385E+03 0.246E+01 0.607E+01 -.385E+03 0.216E+00 0.366E+00 -.680E-01 -.769E-05 0.134E-03 0.451E-03 -.241E+02 0.128E+02 -.280E+03 0.216E+02 -.139E+02 0.279E+03 0.249E+01 0.113E+01 0.768E+00 -.104E-04 0.545E-04 -.793E-04 -.267E+02 0.221E+02 -.555E+03 0.303E+02 -.218E+02 0.552E+03 -.362E+01 -.458E+00 0.241E+01 -.295E-04 0.976E-04 0.720E-03 -.312E+01 0.709E+02 -.571E+03 0.928E+00 -.694E+02 0.568E+03 0.222E+01 -.138E+01 0.277E+01 0.310E-04 -.114E-03 0.588E-03 0.242E+02 -.218E+02 -.566E+03 -.200E+02 0.216E+02 0.563E+03 -.373E+01 0.169E+00 0.263E+01 -.565E-04 0.233E-03 0.984E-03 0.766E+02 -.483E+02 0.903E+03 -.964E+02 0.414E+02 -.928E+03 0.198E+02 0.690E+01 0.256E+02 0.503E-04 -.255E-03 -.935E-04 0.514E+02 -.241E+02 -.116E+03 -.618E+02 0.362E+02 0.129E+03 0.103E+02 -.122E+02 -.126E+02 -.286E-03 -.180E-03 -.357E-03 0.108E+03 0.539E+01 0.458E+03 -.132E+03 -.710E+01 -.458E+03 0.240E+02 0.172E+01 -.244E+00 0.196E-04 -.112E-03 0.531E-03 0.876E+02 0.986E+02 -.341E+03 -.963E+02 -.109E+03 0.322E+03 0.866E+01 0.104E+02 0.188E+02 -.104E-03 -.446E-03 0.257E-03 -.378E+02 0.795E+02 0.863E+03 0.313E+02 -.109E+03 -.849E+03 0.656E+01 0.291E+02 -.144E+02 0.875E-04 -.213E-03 -.268E-03 -.617E+02 -.288E+02 0.705E+02 0.801E+02 0.384E+02 -.795E+02 -.184E+02 -.978E+01 0.891E+01 -.204E-03 -.209E-03 -.453E-03 -.857E+02 0.649E+01 0.448E+03 0.107E+03 -.905E+01 -.448E+03 -.211E+02 0.250E+01 -.660E-01 -.134E-04 -.114E-03 0.581E-03 0.361E+02 -.268E+02 -.616E+03 -.296E+02 0.136E+02 0.631E+03 -.649E+01 0.132E+02 -.151E+02 -.423E-04 0.225E-03 0.628E-03 0.167E+02 0.975E+02 0.709E+03 -.204E+02 -.121E+03 -.713E+03 0.369E+01 0.230E+02 0.437E+01 -.809E-04 -.290E-04 0.627E-03 0.635E+02 -.101E+02 -.910E+02 -.772E+02 0.749E+01 0.755E+02 0.133E+02 0.189E+01 0.167E+02 0.239E-03 -.888E-04 -.687E-03 0.167E+02 -.936E+02 0.641E+03 -.185E+02 0.115E+03 -.636E+03 0.176E+01 -.212E+02 -.443E+01 -.729E-04 -.115E-03 0.546E-03 0.479E+02 -.911E+02 -.327E+03 -.529E+02 0.109E+03 0.343E+03 0.497E+01 -.176E+02 -.164E+02 -.248E-03 -.165E-03 -.405E-03 -.212E+02 0.978E+02 0.160E+03 0.280E+02 -.120E+03 -.151E+03 -.681E+01 0.217E+02 -.897E+01 0.978E-06 -.823E-04 -.106E-03 0.780E+02 0.883E+02 -.860E+03 -.813E+02 -.716E+02 0.891E+03 0.331E+01 -.167E+02 -.305E+02 0.131E-03 -.321E-03 0.592E-03 -.256E+02 -.453E+02 0.303E+03 0.321E+02 0.585E+02 -.314E+03 -.654E+01 -.132E+02 0.107E+02 -.787E-04 -.217E-03 0.133E-03 -.573E+02 0.110E+03 -.951E+03 0.610E+02 -.117E+03 0.974E+03 -.377E+01 0.714E+01 -.225E+02 0.429E-04 0.180E-03 0.773E-03 0.899E+02 -.467E+02 0.892E+03 -.116E+03 0.423E+02 -.912E+03 0.262E+02 0.445E+01 0.204E+02 0.241E-03 -.300E-03 0.219E-03 0.723E+02 -.458E+02 -.695E+02 -.877E+02 0.550E+02 0.788E+02 0.151E+02 -.901E+01 -.976E+01 -.148E-03 0.181E-03 -.438E-03 0.103E+03 -.278E+00 0.455E+03 -.127E+03 -.118E+01 -.455E+03 0.241E+02 0.151E+01 -.441E+00 0.512E-04 0.139E-03 0.569E-03 -.667E+02 -.148E+02 -.444E+03 0.846E+02 0.324E+01 0.432E+03 -.180E+02 0.116E+02 0.118E+02 0.314E-04 0.525E-03 0.341E-03 -.458E+02 0.851E+02 0.860E+03 0.399E+02 -.114E+03 -.845E+03 0.583E+01 0.288E+02 -.159E+02 0.138E-03 0.288E-03 -.385E-03 -.515E+02 -.410E+02 0.590E+02 0.661E+02 0.516E+02 -.698E+02 -.146E+02 -.104E+02 0.108E+02 -.216E-03 0.205E-03 -.206E-03 -.892E+02 0.391E+01 0.447E+03 0.111E+03 -.564E+01 -.447E+03 -.219E+02 0.170E+01 -.190E+00 -.187E-04 0.529E-04 0.618E-03 -.640E+02 0.773E+02 -.700E+03 0.846E+02 -.849E+02 0.717E+03 -.206E+02 0.768E+01 -.169E+02 -.469E-04 -.759E-04 0.496E-03 0.995E+01 0.949E+02 0.694E+03 -.122E+02 -.118E+03 -.696E+03 0.224E+01 0.232E+02 0.248E+01 -.891E-04 0.284E-03 0.583E-03 0.484E+02 0.300E+02 -.143E+03 -.603E+02 -.334E+02 0.126E+03 0.121E+02 0.340E+01 0.172E+02 0.153E-03 0.135E-03 -.260E-03 0.183E+02 -.985E+02 0.647E+03 -.200E+02 0.120E+03 -.644E+03 0.163E+01 -.211E+02 -.376E+01 -.130E-03 0.147E-03 0.471E-03 0.580E+02 0.177E+02 -.404E+03 -.697E+02 -.170E+02 0.420E+03 0.117E+02 -.673E+00 -.163E+02 -.165E-03 0.154E-03 -.169E-03 -.355E+02 0.764E+02 0.131E+03 0.449E+02 -.955E+02 -.118E+03 -.934E+01 0.191E+02 -.132E+02 0.219E-04 0.109E-03 -.139E-03 -.412E+02 -.395E+02 0.345E+03 0.521E+02 0.500E+02 -.361E+03 -.109E+02 -.104E+02 0.159E+02 -.521E-04 0.620E-04 0.265E-03 -.107E+03 -.610E+02 -.948E+03 0.117E+03 0.681E+02 0.972E+03 -.102E+02 -.719E+01 -.243E+02 0.833E-04 0.146E-03 0.140E-02 0.684E+02 -.480E+02 0.909E+03 -.898E+02 0.413E+02 -.934E+03 0.214E+02 0.664E+01 0.249E+02 0.154E-04 -.206E-03 0.297E-04 0.529E+02 -.169E+02 -.116E+03 -.660E+02 0.307E+02 0.131E+03 0.132E+02 -.138E+02 -.144E+02 0.290E-03 -.208E-03 -.471E-03 0.599E+02 0.410E+02 0.545E+03 -.762E+02 -.518E+02 -.557E+03 0.162E+02 0.108E+02 0.121E+02 0.968E-04 -.981E-04 0.694E-03 -.220E+02 0.111E+03 -.350E+03 0.121E+02 -.126E+03 0.331E+03 0.987E+01 0.146E+02 0.188E+02 0.280E-03 -.341E-03 -.256E-04 -.578E+02 0.823E+02 0.856E+03 0.545E+02 -.111E+03 -.840E+03 0.331E+01 0.289E+02 -.166E+02 0.242E-03 -.255E-03 -.103E-03 -.788E+02 -.454E+02 0.118E+03 0.968E+02 0.569E+02 -.131E+03 -.180E+02 -.115E+02 0.136E+02 0.102E-03 -.179E-03 -.439E-03 -.328E+02 0.437E+02 0.345E+03 0.399E+02 -.561E+02 -.329E+03 -.715E+01 0.124E+02 -.156E+02 -.142E-04 -.114E-03 0.422E-03 -.810E+02 -.105E+03 -.495E+03 0.909E+02 0.128E+03 0.488E+03 -.985E+01 -.235E+02 0.611E+01 -.168E-03 -.132E-03 0.496E-03 0.640E-01 0.701E+02 0.696E+03 0.362E+00 -.869E+02 -.700E+03 -.377E+00 0.168E+02 0.367E+01 0.734E-04 -.119E-03 0.583E-03 0.691E+01 0.628E+02 -.127E+03 -.112E+02 -.790E+02 0.113E+03 0.537E+01 0.159E+02 0.123E+02 -.260E-03 -.244E-03 -.132E-03 0.543E+01 -.823E+02 0.643E+03 -.825E+01 0.102E+03 -.638E+03 0.278E+01 -.197E+02 -.488E+01 0.500E-04 -.176E-03 0.696E-03 -.953E+01 -.144E+03 -.317E+03 0.217E+01 0.166E+03 0.331E+03 0.738E+01 -.212E+02 -.137E+02 0.331E-03 -.354E-04 -.334E-03 -.313E+02 0.592E+02 0.147E+03 0.365E+02 -.743E+02 -.135E+03 -.526E+01 0.152E+02 -.118E+02 -.161E-04 -.531E-04 0.569E-04 0.107E+02 0.212E+03 -.910E+03 -.161E+02 -.236E+03 0.926E+03 0.558E+01 0.236E+02 -.160E+02 -.726E-04 -.367E-03 0.770E-03 -.145E+02 -.615E+02 0.291E+03 0.179E+02 0.778E+02 -.300E+03 -.333E+01 -.163E+02 0.906E+01 0.847E-04 -.167E-03 0.125E-03 0.765E+02 0.119E+03 -.100E+04 -.895E+02 -.122E+03 0.103E+04 0.129E+02 0.248E+01 -.300E+02 0.129E-03 -.421E-03 0.113E-02 0.704E+02 -.468E+02 0.905E+03 -.926E+02 0.409E+02 -.929E+03 0.222E+02 0.589E+01 0.240E+02 -.712E-04 -.335E-03 0.270E-03 0.466E+02 -.593E+02 -.110E+03 -.577E+02 0.715E+02 0.125E+03 0.109E+02 -.121E+02 -.154E+02 0.311E-03 0.204E-03 -.607E-03 0.623E+02 0.447E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.159E+02 0.120E+02 0.140E+02 0.748E-04 0.102E-03 0.767E-03 -.319E+02 0.294E+01 -.493E+03 0.355E+02 -.181E+02 0.483E+03 -.353E+01 0.152E+02 0.106E+02 -.113E-03 0.354E-03 0.594E-03 -.554E+02 0.821E+02 0.856E+03 0.510E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.165E+02 0.147E-03 0.289E-03 -.124E-03 -.603E+02 -.363E+02 0.811E+02 0.754E+02 0.483E+02 -.941E+02 -.151E+02 -.119E+02 0.130E+02 0.426E-04 0.170E-03 -.122E-03 -.509E+02 0.348E+02 0.359E+03 0.615E+02 -.466E+02 -.346E+03 -.106E+02 0.118E+02 -.133E+02 0.199E-04 0.130E-03 0.478E-03 -.106E+03 0.589E+02 -.651E+03 0.124E+03 -.670E+02 0.659E+03 -.179E+02 0.810E+01 -.787E+01 -.947E-04 -.208E-03 0.216E-03 0.456E+01 0.491E+02 0.702E+03 -.462E+01 -.641E+02 -.706E+03 0.119E+00 0.150E+02 0.388E+01 0.881E-04 0.358E-03 0.469E-03 0.433E+02 0.623E+02 -.179E+03 -.571E+02 -.766E+02 0.163E+03 0.130E+02 0.148E+02 0.172E+02 -.415E-04 0.256E-03 -.414E-03 0.111E+01 -.922E+02 0.655E+03 -.328E+01 0.113E+03 -.651E+03 0.212E+01 -.205E+02 -.389E+01 0.791E-04 0.164E-03 0.562E-03 0.250E+02 0.174E+02 -.389E+03 -.353E+02 -.110E+02 0.401E+03 0.103E+02 -.644E+01 -.122E+02 0.166E-03 0.440E-04 -.144E-03 -.363E+02 0.226E+02 0.128E+03 0.460E+02 -.300E+02 -.113E+03 -.977E+01 0.743E+01 -.144E+02 -.602E-04 0.125E-03 0.248E-04 0.356E+02 -.875E+02 -.619E+03 -.457E+02 0.849E+02 0.596E+03 0.997E+01 0.247E+01 0.230E+02 0.227E-03 0.520E-03 0.120E-02 -.230E+02 -.528E+02 0.302E+03 0.287E+02 0.659E+02 -.313E+03 -.563E+01 -.131E+02 0.114E+02 0.668E-04 0.110E-03 0.255E-03 0.912E+02 -.149E+03 -.842E+03 -.101E+03 0.162E+03 0.857E+03 0.101E+02 -.129E+02 -.146E+02 -.184E-03 0.580E-03 0.146E-02 0.889E+01 0.103E+03 -.956E+03 -.679E+01 -.109E+03 0.977E+03 -.201E+01 0.597E+01 -.204E+02 0.265E-04 0.806E-05 0.136E-02 0.481E+01 0.672E+01 -.482E+03 -.263E+02 0.161E+02 0.474E+03 0.214E+02 -.229E+02 0.772E+01 0.259E-03 -.334E-03 0.465E-03 -.786E+02 -.164E+03 -.949E+03 0.105E+03 0.156E+03 0.976E+03 -.264E+02 0.737E+01 -.275E+02 -.358E-03 -.337E-03 0.468E-03 -.918E+02 0.859E+01 -.923E+03 0.114E+03 0.223E+02 0.933E+03 -.221E+02 -.309E+02 -.100E+02 -.299E-03 0.670E-04 0.171E-02 0.947E+02 -.158E+03 -.729E+03 -.105E+03 0.185E+03 0.707E+03 0.998E+01 -.271E+02 0.225E+02 0.520E-04 0.231E-03 0.135E-02 -.591E+02 -.310E-01 -.928E+03 0.359E+02 -.311E+01 0.957E+03 0.231E+02 0.348E+01 -.288E+02 -.582E-04 0.101E-03 0.113E-02 0.146E+03 -.817E+02 -.763E+03 -.182E+03 0.765E+02 0.791E+03 0.362E+02 0.534E+01 -.270E+02 -.797E-03 0.814E-04 0.981E-03 -.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.533E+00 -.496E-05 -.516E-04 -.238E-04 -.436E+02 -.176E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.220E-04 -.499E-04 -.565E-04 -.196E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.130E+00 0.219E-04 0.244E-05 -.355E-06 -.430E+02 -.137E+02 0.210E+03 0.468E+02 0.157E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.106E-04 0.413E-04 -.112E-03 -.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.103E-04 -.224E-04 -.285E-05 -.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.915E-05 -.676E-04 0.448E-05 -.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.768E-05 0.153E-04 0.232E-04 -.419E+02 -.148E+02 0.211E+03 0.453E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.814E-05 0.479E-04 -.424E-04 -.329E+02 0.392E+02 -.271E+02 0.386E+02 -.422E+02 0.226E+02 -.570E+01 0.303E+01 0.441E+01 0.119E-04 -.448E-04 0.192E-04 0.447E+02 0.551E+02 -.965E+02 -.505E+02 -.597E+02 0.933E+02 0.577E+01 0.468E+01 0.327E+01 -.356E-04 -.807E-04 0.346E-04 0.468E+02 -.768E+02 -.147E+03 -.517E+02 0.835E+02 0.146E+03 0.492E+01 -.669E+01 0.434E+00 -.834E-04 -.403E-04 0.933E-04 -.240E+02 0.752E+02 -.163E+03 0.263E+02 -.829E+02 0.163E+03 -.236E+01 0.778E+01 -.498E+00 0.141E-04 -.196E-04 0.255E-03 0.350E+02 0.118E+01 -.195E+03 -.394E+02 -.413E+01 0.201E+03 0.460E+01 0.300E+01 -.605E+01 -.410E-04 -.692E-05 0.345E-03 -.913E+02 -.764E+01 -.154E+03 0.990E+02 0.853E+01 0.154E+03 -.803E+01 -.808E+00 -.380E+00 -.311E-04 0.134E-04 0.139E-03 -.592E+02 -.123E+02 -.146E+03 0.660E+02 0.115E+02 0.148E+03 -.748E+01 0.817E+00 -.213E+01 -.174E-03 0.168E-04 0.861E-04 0.238E+02 -.476E+02 -.753E+02 -.244E+02 0.495E+02 0.680E+02 0.378E+00 -.175E+01 0.772E+01 -.904E-04 0.367E-04 0.303E-03 ----------------------------------------------------------------------------------------------- -.135E+03 -.535E+02 0.966E+02 0.522E-12 -.192E-12 0.138E-11 0.135E+03 0.535E+02 -.966E+02 -.382E-03 -.333E-03 0.280E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.23144 1.25624 9.04181 0.022824 0.100682 0.048904 3.62532 1.19678 7.19420 -0.073847 -0.052361 -0.085780 2.92939 0.84836 14.25071 -0.041271 -0.007123 -0.073600 0.96230 3.86229 3.50492 -0.005748 -0.034635 -0.031212 0.89405 3.71081 10.83523 -0.148887 0.498460 -0.649104 3.40850 3.60253 5.35461 -0.015024 0.020245 -0.089426 3.34635 3.36447 12.55708 0.015495 0.081010 0.141695 1.23929 6.13935 8.94711 -0.104898 -0.190268 0.219609 3.68274 6.07182 7.18273 -0.027639 -0.000895 0.031632 3.26874 5.74833 14.49539 0.004362 0.017299 -0.038030 1.08982 8.71998 3.43246 -0.001071 -0.011477 -0.046834 0.84398 8.52481 10.85858 0.450476 -0.310960 -0.002501 3.48793 8.48349 5.35145 -0.014754 -0.033504 -0.094793 3.36800 8.15917 12.63585 0.026812 -0.108530 0.055244 6.07189 1.67656 9.05853 0.023166 -0.045167 -0.220309 8.45604 0.95268 7.21879 0.069212 -0.032642 -0.118251 7.91695 1.20310 14.45973 0.142672 0.008587 0.008433 5.79779 3.58460 3.47826 0.035684 -0.018178 -0.023618 5.83046 4.12716 10.79817 -0.253896 0.866091 -0.217032 8.23616 3.37556 5.37470 0.018209 0.060963 -0.093645 8.15701 3.44858 12.55615 0.030934 0.056990 0.026509 6.14379 6.60354 9.02142 -0.060969 -0.084727 0.104562 8.51838 5.88055 7.14556 0.060003 0.022330 0.019798 7.99577 6.40123 15.23806 0.011729 -0.063117 -0.036596 5.86898 8.46188 3.45629 0.038038 -0.001430 -0.004987 5.73321 9.00119 10.85066 0.378234 -0.663324 0.593292 8.33456 8.27454 5.30321 0.004508 0.003220 -0.118039 8.18876 8.35072 12.76295 0.055661 0.092754 -0.041615 9.41114 3.77984 15.24846 0.046155 -0.091108 -0.004043 5.26479 2.09375 15.19758 0.026329 0.070612 0.038543 5.58312 4.95918 16.31074 0.498910 -0.075678 -0.128264 0.68013 0.15666 2.41968 -0.010201 -0.017635 0.020947 0.77674 0.28839 10.27115 -0.089254 -0.036215 0.028856 2.92021 2.35439 6.28671 0.005162 0.003700 0.041004 2.92665 1.80729 12.92058 -0.034302 -0.010023 -0.005977 1.48725 2.62644 2.51923 0.005569 0.039588 0.013406 1.50449 2.70336 9.72062 -0.025596 -0.174228 -0.080894 4.05737 4.77897 6.27447 0.024096 -0.071934 -0.005420 3.48026 4.24724 13.92994 0.023799 -0.006583 0.055367 4.51547 3.01862 4.31122 0.028613 -0.022378 0.015110 4.35234 3.66185 11.25916 -0.451484 -0.683289 1.138262 2.15280 4.25210 4.55288 -0.036723 0.019731 0.022970 1.91840 3.96550 12.02906 0.013455 -0.001404 0.004848 2.58763 0.69299 8.34567 0.018282 -0.004848 -0.007654 1.44918 0.69647 14.91559 0.016930 -0.042666 -0.054897 0.11914 1.41836 7.87318 -0.028438 0.022662 -0.011109 8.72794 2.26113 15.43541 -0.061148 0.020205 -0.025266 0.47749 5.07869 2.56876 -0.005367 -0.016077 0.027267 0.67346 5.14452 10.10211 -0.273950 0.154402 -0.452998 2.98699 7.24018 6.28258 -0.013432 0.047853 -0.005154 3.76249 6.70858 13.25530 -0.058520 0.051513 0.024950 1.59822 7.43957 2.49717 0.003010 0.001496 0.022652 1.38621 7.59228 9.65365 -0.054137 0.123416 -0.024288 4.09230 9.67716 6.28416 0.020124 -0.023137 0.028382 3.65510 9.20101 13.84815 -0.048086 -0.008045 0.013110 4.62673 7.89546 4.34654 0.011457 0.003808 0.033876 4.26854 8.48829 11.32903 0.236855 -0.017786 -0.137719 2.25809 9.11915 4.50065 -0.015925 0.026251 0.034624 1.81625 8.37313 12.16734 -0.008735 -0.003259 0.009567 2.68258 5.63446 8.39551 0.063373 0.018426 -0.066340 0.26254 6.26723 7.65904 -0.013703 0.058894 -0.078843 9.01248 5.25043 15.92160 0.111451 -0.088672 0.032497 5.41966 9.63397 2.44706 0.011243 -0.016011 0.014166 5.59094 0.79048 10.34187 0.074127 -0.055005 0.252576 7.94797 1.90773 6.00750 -0.025442 0.020926 0.045968 7.64453 1.96609 13.03204 -0.017216 -0.008757 0.024577 6.32127 2.31611 2.53522 -0.017246 0.023499 0.011609 6.40232 3.17232 9.60885 0.079529 -0.056351 0.198707 8.54868 4.34355 6.64167 -0.013360 -0.088387 -0.030648 8.98920 4.18181 13.72393 0.030120 0.024803 0.019199 9.48451 3.21744 4.35364 0.048984 -0.033915 0.004894 9.20524 3.18990 11.41077 1.102983 -0.325898 -1.763106 6.96219 3.95791 4.55639 -0.039529 0.012335 0.018550 6.86564 4.25369 12.05068 0.012585 -0.011096 0.004382 7.37668 0.95853 8.42851 -0.091397 0.026786 0.086486 6.49499 0.97897 15.25619 0.099456 -0.189283 -0.019783 4.93530 1.82047 7.91530 0.076073 0.016211 0.092885 3.81775 1.43944 15.49957 -0.113730 0.011897 0.002470 5.38295 4.77343 2.47535 -0.005180 -0.003908 -0.003580 5.71103 5.65066 10.26152 -0.205516 0.059869 -0.339599 8.03299 6.78748 5.88898 -0.032931 0.039052 0.005961 8.20015 7.01468 13.71709 0.072015 -0.000170 -0.110285 6.36138 7.17899 2.51733 0.011349 0.020180 0.015253 6.30128 8.10329 9.62575 -0.005246 0.128173 -0.040393 8.65088 9.21306 6.59520 0.011075 -0.021032 0.025475 8.62192 9.54635 13.91904 0.017167 0.012099 -0.021748 9.58184 8.14126 4.28272 0.058850 -0.026688 0.019927 9.10970 8.08260 11.38462 -0.712129 0.485258 1.683938 7.06457 8.87128 4.48811 -0.053964 0.041287 0.002284 6.74221 8.83862 12.16544 -0.007872 -0.023989 -0.013280 7.54638 6.06967 8.42733 -0.026877 -0.007059 0.000548 6.58122 5.60668 15.18385 -0.077151 -0.133205 -0.210030 5.05150 6.64868 7.82851 0.010069 0.022869 -0.040694 4.18032 5.72846 15.88834 0.068480 -0.037416 0.032155 5.46998 3.33474 16.20279 0.082638 0.046801 -0.101884 5.26700 2.59185 13.62723 -0.096172 -0.033193 -0.159264 8.08784 7.58335 16.36594 -0.056533 -0.035677 0.034946 1.19227 3.56461 15.75772 -0.008473 0.017924 -0.022203 1.77752 6.32767 14.82645 0.095643 -0.114371 0.131777 6.30320 5.13016 17.80304 -0.200833 0.340892 -0.256131 3.95786 6.16515 18.47932 0.242224 0.192462 0.492157 0.98784 1.10046 2.51593 0.003403 -0.014631 -0.014268 1.92887 2.91052 1.70251 0.007539 -0.015046 -0.006985 0.91756 5.97300 2.56970 0.010046 0.009202 -0.012146 2.02938 7.68826 1.66312 0.000404 -0.016537 0.003830 5.75480 0.82636 2.53414 0.003770 -0.013038 -0.028763 6.69750 2.58163 1.68004 0.000120 -0.011008 0.000502 5.75744 5.69562 2.54052 0.013263 0.016083 -0.012121 6.75099 7.43171 1.66419 0.004585 -0.020375 0.003810 5.99431 2.19917 13.09486 0.000398 -0.011175 -0.039340 0.76772 0.13241 14.49877 -0.018026 0.010900 0.018518 7.50217 8.35399 16.28494 0.009971 0.002635 -0.015950 1.45443 2.62175 15.80328 0.001647 0.016214 0.003644 1.24621 5.95000 15.55406 0.193029 0.049638 0.026126 7.27759 5.22890 17.81193 -0.301837 0.074305 -0.118566 4.91362 6.07387 18.72027 -0.695266 0.086023 -0.188648 3.95549 6.37917 17.51963 -0.195445 0.077012 0.510420 ----------------------------------------------------------------------------------- total drift: 0.048422 0.074054 0.033730 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.5921921986 eV energy without entropy= -846.6037880717 energy(sigma->0) = -846.59605749 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.988 0.504 2.123 4 0.627 0.982 0.503 2.113 5 0.625 0.998 0.531 2.154 6 0.619 0.975 0.509 2.103 7 0.605 0.928 0.475 2.008 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.620 0.961 0.486 2.067 11 0.627 0.983 0.505 2.115 12 0.619 0.979 0.514 2.112 13 0.619 0.975 0.508 2.102 14 0.622 0.982 0.513 2.118 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.951 0.476 2.047 18 0.629 0.982 0.501 2.112 19 0.622 0.987 0.519 2.128 20 0.617 0.981 0.519 2.118 21 0.636 1.032 0.558 2.226 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.620 0.950 0.474 2.044 25 0.629 0.982 0.500 2.112 26 0.615 0.965 0.501 2.081 27 0.617 0.981 0.518 2.116 28 0.601 0.898 0.438 1.937 29 0.624 0.957 0.474 2.054 30 0.630 0.988 0.505 2.123 31 0.618 0.947 0.472 2.038 32 1.239 2.972 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 4.220 36 1.238 2.973 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.235 3.003 0.006 4.244 40 1.235 2.990 0.006 4.230 41 1.234 2.980 0.005 4.218 42 1.234 2.991 0.005 4.230 43 1.238 3.007 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 3.004 0.005 4.240 47 1.236 2.959 0.006 4.201 48 1.239 2.972 0.009 4.220 49 1.232 3.001 0.005 4.238 50 1.235 2.988 0.006 4.228 51 1.235 2.984 0.006 4.225 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 2.990 0.007 4.238 56 1.235 2.991 0.006 4.231 57 1.233 3.000 0.005 4.238 58 1.234 2.992 0.005 4.231 59 1.233 2.990 0.005 4.228 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.241 2.949 0.006 4.197 63 1.240 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 2.992 0.007 4.242 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 2.997 0.007 4.245 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 4.241 75 1.232 3.005 0.005 4.242 76 1.240 2.959 0.007 4.206 77 1.231 3.005 0.005 4.241 78 1.244 2.974 0.008 4.225 79 1.239 2.972 0.009 4.220 80 1.234 3.001 0.005 4.241 81 1.235 2.994 0.006 4.235 82 1.229 2.977 0.005 4.211 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 1.233 2.949 0.005 4.187 87 1.229 3.009 0.004 4.242 88 1.239 2.959 0.006 4.203 89 1.233 2.995 0.005 4.233 90 1.229 2.979 0.004 4.212 91 1.231 3.008 0.005 4.244 92 1.239 2.989 0.006 4.234 93 1.231 3.007 0.005 4.242 94 1.235 2.973 0.005 4.214 95 1.234 2.997 0.005 4.236 96 1.245 2.986 0.010 4.241 97 1.243 2.956 0.011 4.210 98 1.245 2.958 0.011 4.214 99 1.242 2.961 0.010 4.213 100 1.242 2.951 0.010 4.203 101 1.249 2.933 0.014 4.196 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 0.147 0.006 0.000 0.154 112 0.152 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.149 0.006 0.000 0.155 115 0.149 0.006 0.000 0.155 116 0.150 0.005 0.000 0.156 117 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 108.11 239.32 16.12 363.55 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): 1086.253 User time (sec): 901.290 System time (sec): 184.963 Elapsed time (sec): 1086.909 Maximum memory used (kb): 943000. Average memory used (kb): N/A Minor page faults: 303687 Major page faults: 0 Voluntary context switches: 22137