PseudoDojo notebook for Cs-sp¶
In [1]:
from __future__ import print_function, division, unicode_literals
#import seaborn
%matplotlib notebook
Construct the pseudo object and the DojoReport¶
In [2]:
from pseudo_dojo.core.pseudos import dojopseudo_from_file
pseudo = dojopseudo_from_file('/Users/gmatteo/git_repos/pseudo_dojo/pseudo_dojo/pseudos/ONCVPSP-PW-PDv0.4/Cs/Cs-sp.psp8')
report = pseudo.dojo_report
ONCVPSP Input File¶
In [3]:
input_file = pseudo.filepath.replace(".psp8", ".in")
%cat $input_file
# atsym z nc nv iexc psfile Cs 55 9 3 -001012 psp8 # n l f 1 0 2.0 2 0 2.0 2 1 6.0 3 0 2.0 3 1 6.0 3 2 10.0 4 0 2.0 4 1 6.0 4 2 10.0 5 0 2.0 5 1 6.0 6 0 1.0 # lmax 3 # l rc ep ncon nbas qcut 0 2.25 0.0 4 7 4.8 1 1.85 0.0 4 7 6.0 2 2.0 0.0 4 8 6.2 3 2.05 0.05 4 7 8.8 # lloc lpopt rc5 dvloc0 4 5 1.85 0.0 # l nproj debl 0 2 1.0 1 2 5.0 2 2 5.0 3 2 2.0 # icmod fcfact rcfact 3 5.0 1.4 # epsh1 epsh2 depsh -12.0 12.0 0.02 # rlmax drl 6.0 0.01 0
In [4]:
# Get data from the oncvpsp output file
from pseudo_dojo.ppcodes.oncvpsp import OncvOutputParser, PseudoGenDataPlotter
onc_parser = OncvOutputParser(pseudo.filepath.replace(".psp8", ".out"))
# Parse the file and build the plotter
onc_parser.scan()
plotter = onc_parser.make_plotter()
AE and PS radial wavefunctions $\phi(r)$¶
In [5]:
fig = plotter.plot_radial_wfs()
Arctan of the logarithmic derivatives¶
From the oncvpsp documentation: The plots show $\phi(E) = \\arctan(R * d \psi(r)/dr |_R)$ for some $R$ greater than the core radius, where $\psi$ is the solution of the non-local radial equation regular at the origin (i.e., the outward-integrated solution). For a well-designed pseudopotential, $\phi(E)$ will closely track that of the all-electron potential over a wide range of energies from well-below to well-above the valence semi-core states of interest. The steps of $\pi$ indicate localized pseudo wave functions. Spurious steps of $\pi$ indicate "ghost" states, which are localized states than on investigation turn out to have more nodes than appropriate for their energies.
For $GW$ pseudos, no significant deviation should be present up to 8 Hartree.
In [6]:
fig = plotter.plot_atan_logders()
Convergence in $G$-space estimated by ONCVPSP¶
These results are obtained in the atomic configuration and should give a reasonable estimate
of the convergence behaviour wrt to ecut in crystalline systems.
In [7]:
fig = plotter.plot_ene_vs_ecut()
Projectors¶
In general the second projector in any channel should have one node more that the first one. Pushing the energy of the second projector too high may cause an additional node. This will most likely introduce ghosts.
In [8]:
fig = plotter.plot_projectors()
Core-Valence-Model charge densities¶
Much better convergence properties can been achieved with icmod 3.
In this case, fcfact mainly determines the height of the model core charge while
rcfact mainly determines the width of the model core charge.
In [9]:
fig = plotter.plot_densities()
Local potential and $l$-dependent potentials¶
In [10]:
fig = plotter.plot_potentials()
Model core charge and form factors computed by ABINIT¶
In [11]:
try:
with pseudo.open_pspsfile() as psps:
fform_fig = psps.plot(); fform_fig
except AttributeError:
pass
Ghosts Test¶
Self-consistent band structure calculation performed on a regular mesh. The algorithm to detect ghosts is just an indication usually on the side of false positives. Zoom in on the band plot to see if an actual ghost is there.
In [12]:
fig = report.plot_ebands(with_soc=False)
Found 880 dispersionless states [0] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 0, eig: -21.856, occ: 2.000 [1] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1, eig: -21.828, occ: 2.000 [2] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 2, eig: -8.660, occ: 2.000 [3] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 3, eig: -8.660, occ: 2.000 [4] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 4, eig: -8.651, occ: 2.000 [5] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 5, eig: -8.489, occ: 2.000 [6] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 6, eig: -8.479, occ: 2.000 [7] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 7, eig: -8.479, occ: 2.000 [8] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 422, eig: 90.493, occ: 0.000 [9] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 423, eig: 90.493, occ: 0.000 [10] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 452, eig: 94.624, occ: 0.000 [11] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 453, eig: 94.687, occ: 0.000 [12] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 454, eig: 94.687, occ: 0.000 [13] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 509, eig: 107.116, occ: 0.000 [14] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 510, eig: 107.116, occ: 0.000 [15] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 514, eig: 107.660, occ: 0.000 [16] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 515, eig: 107.660, occ: 0.000 [17] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 535, eig: 110.650, occ: 0.000 [18] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 536, eig: 110.650, occ: 0.000 [19] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 537, eig: 110.650, occ: 0.000 [20] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 538, eig: 110.698, occ: 0.000 [21] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 544, eig: 111.010, occ: 0.000 [22] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 550, eig: 112.095, occ: 0.000 [23] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 558, eig: 113.095, occ: 0.000 [24] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 559, eig: 113.095, occ: 0.000 [25] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 564, eig: 113.207, occ: 0.000 [26] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 565, eig: 113.208, occ: 0.000 [27] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 566, eig: 113.208, occ: 0.000 [28] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 573, eig: 114.275, occ: 0.000 [29] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 574, eig: 114.275, occ: 0.000 [30] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 579, eig: 114.865, occ: 0.000 [31] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 582, eig: 114.979, occ: 0.000 [32] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 583, eig: 114.979, occ: 0.000 [33] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 595, eig: 116.207, occ: 0.000 [34] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 602, eig: 116.528, occ: 0.000 [35] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 603, eig: 116.528, occ: 0.000 [36] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 609, eig: 117.155, occ: 0.000 [37] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 610, eig: 117.169, occ: 0.000 [38] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 625, eig: 119.702, occ: 0.000 [39] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 626, eig: 119.702, occ: 0.000 [40] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 660, eig: 125.768, occ: 0.000 [41] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 661, eig: 125.768, occ: 0.000 [42] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 662, eig: 125.768, occ: 0.000 [43] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 680, eig: 127.873, occ: 0.000 [44] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 681, eig: 127.905, occ: 0.000 [45] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 682, eig: 127.905, occ: 0.000 [46] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 683, eig: 127.970, occ: 0.000 [47] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 684, eig: 127.970, occ: 0.000 [48] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 705, eig: 130.510, occ: 0.000 [49] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 706, eig: 130.510, occ: 0.000 [50] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 707, eig: 130.546, occ: 0.000 [51] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 724, eig: 131.750, occ: 0.000 [52] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 738, eig: 133.626, occ: 0.000 [53] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 739, eig: 133.626, occ: 0.000 [54] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 743, eig: 134.602, occ: 0.000 [55] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 749, eig: 135.963, occ: 0.000 [56] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 750, eig: 135.963, occ: 0.000 [57] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 752, eig: 136.536, occ: 0.000 [58] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 753, eig: 136.536, occ: 0.000 [59] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 758, eig: 138.336, occ: 0.000 [60] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 759, eig: 138.336, occ: 0.000 [61] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 762, eig: 139.183, occ: 0.000 [62] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 763, eig: 139.208, occ: 0.000 [63] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 764, eig: 139.208, occ: 0.000 [64] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 765, eig: 139.810, occ: 0.000 [65] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 769, eig: 140.920, occ: 0.000 [66] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 770, eig: 140.920, occ: 0.000 [67] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 781, eig: 143.011, occ: 0.000 [68] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 782, eig: 143.011, occ: 0.000 [69] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 783, eig: 143.046, occ: 0.000 [70] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 784, eig: 143.155, occ: 0.000 [71] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 790, eig: 143.992, occ: 0.000 [72] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 791, eig: 143.992, occ: 0.000 [73] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 793, eig: 144.792, occ: 0.000 [74] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 794, eig: 144.792, occ: 0.000 [75] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 797, eig: 145.274, occ: 0.000 [76] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 798, eig: 145.274, occ: 0.000 [77] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 800, eig: 145.624, occ: 0.000 [78] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 801, eig: 145.624, occ: 0.000 [79] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 802, eig: 145.867, occ: 0.000 [80] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 810, eig: 146.701, occ: 0.000 [81] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 811, eig: 146.701, occ: 0.000 [82] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 818, eig: 147.457, occ: 0.000 [83] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 819, eig: 147.482, occ: 0.000 [84] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 826, eig: 148.516, occ: 0.000 [85] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 827, eig: 148.516, occ: 0.000 [86] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 829, eig: 148.774, occ: 0.000 [87] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 830, eig: 148.967, occ: 0.000 [88] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 831, eig: 148.969, occ: 0.000 [89] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 832, eig: 148.969, occ: 0.000 [90] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 833, eig: 149.055, occ: 0.000 [91] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 834, eig: 149.055, occ: 0.000 [92] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 835, eig: 149.062, occ: 0.000 [93] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 839, eig: 149.470, occ: 0.000 [94] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 840, eig: 149.470, occ: 0.000 [95] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 844, eig: 150.175, occ: 0.000 [96] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 859, eig: 151.926, occ: 0.000 [97] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 860, eig: 151.926, occ: 0.000 [98] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 861, eig: 151.956, occ: 0.000 [99] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 862, eig: 151.958, occ: 0.000 [100] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 863, eig: 151.958, occ: 0.000 [101] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 864, eig: 151.973, occ: 0.000 [102] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 867, eig: 152.271, occ: 0.000 [103] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 876, eig: 153.137, occ: 0.000 [104] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 877, eig: 153.137, occ: 0.000 [105] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 878, eig: 153.757, occ: 0.000 [106] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 879, eig: 153.757, occ: 0.000 [107] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 885, eig: 154.647, occ: 0.000 [108] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 886, eig: 154.647, occ: 0.000 [109] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 887, eig: 154.664, occ: 0.000 [110] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 894, eig: 155.065, occ: 0.000 [111] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 896, eig: 155.705, occ: 0.000 [112] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 897, eig: 155.705, occ: 0.000 [113] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 901, eig: 156.233, occ: 0.000 [114] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 904, eig: 156.385, occ: 0.000 [115] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 905, eig: 156.385, occ: 0.000 [116] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 906, eig: 156.626, occ: 0.000 [117] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 907, eig: 156.776, occ: 0.000 [118] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 908, eig: 156.776, occ: 0.000 [119] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 909, eig: 156.786, occ: 0.000 [120] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 910, eig: 156.842, occ: 0.000 [121] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 911, eig: 156.842, occ: 0.000 [122] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 921, eig: 158.303, occ: 0.000 [123] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 922, eig: 158.359, occ: 0.000 [124] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 923, eig: 158.359, occ: 0.000 [125] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 933, eig: 159.791, occ: 0.000 [126] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 936, eig: 160.203, occ: 0.000 [127] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 940, eig: 160.592, occ: 0.000 [128] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 941, eig: 160.719, occ: 0.000 [129] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 942, eig: 160.719, occ: 0.000 [130] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 943, eig: 160.773, occ: 0.000 [131] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 944, eig: 160.773, occ: 0.000 [132] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 946, eig: 161.560, occ: 0.000 [133] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 947, eig: 161.560, occ: 0.000 [134] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 948, eig: 161.769, occ: 0.000 [135] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 956, eig: 163.066, occ: 0.000 [136] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 963, eig: 163.758, occ: 0.000 [137] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 964, eig: 163.974, occ: 0.000 [138] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 965, eig: 164.324, occ: 0.000 [139] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 966, eig: 164.512, occ: 0.000 [140] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 967, eig: 164.512, occ: 0.000 [141] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 971, eig: 165.188, occ: 0.000 [142] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 972, eig: 165.188, occ: 0.000 [143] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 973, eig: 165.338, occ: 0.000 [144] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 976, eig: 165.672, occ: 0.000 [145] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 977, eig: 165.703, occ: 0.000 [146] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 978, eig: 165.703, occ: 0.000 [147] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 979, eig: 165.765, occ: 0.000 [148] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 980, eig: 165.864, occ: 0.000 [149] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 981, eig: 165.864, occ: 0.000 [150] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 982, eig: 165.882, occ: 0.000 [151] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 983, eig: 165.882, occ: 0.000 [152] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 984, eig: 165.890, occ: 0.000 [153] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 985, eig: 166.233, occ: 0.000 [154] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 986, eig: 166.478, occ: 0.000 [155] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 987, eig: 166.478, occ: 0.000 [156] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 988, eig: 167.020, occ: 0.000 [157] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 989, eig: 167.131, occ: 0.000 [158] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 990, eig: 167.131, occ: 0.000 [159] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 991, eig: 167.238, occ: 0.000 [160] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 992, eig: 167.238, occ: 0.000 [161] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 996, eig: 167.605, occ: 0.000 [162] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1000, eig: 168.530, occ: 0.000 [163] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1001, eig: 168.530, occ: 0.000 [164] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1011, eig: 169.554, occ: 0.000 [165] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1012, eig: 169.554, occ: 0.000 [166] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1015, eig: 169.824, occ: 0.000 [167] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1016, eig: 170.090, occ: 0.000 [168] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1017, eig: 170.090, occ: 0.000 [169] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1018, eig: 170.202, occ: 0.000 [170] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1019, eig: 170.202, occ: 0.000 [171] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1021, eig: 170.345, occ: 0.000 [172] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1022, eig: 170.512, occ: 0.000 [173] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1023, eig: 170.512, occ: 0.000 [174] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1024, eig: 171.448, occ: 0.000 [175] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1027, eig: 172.096, occ: 0.000 [176] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1030, eig: 172.329, occ: 0.000 [177] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1039, eig: 172.960, occ: 0.000 [178] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1041, eig: 173.334, occ: 0.000 [179] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1042, eig: 173.334, occ: 0.000 [180] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1043, eig: 173.559, occ: 0.000 [181] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1044, eig: 173.559, occ: 0.000 [182] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1047, eig: 174.255, occ: 0.000 [183] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1048, eig: 174.266, occ: 0.000 [184] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1049, eig: 174.356, occ: 0.000 [185] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1054, eig: 174.879, occ: 0.000 [186] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1055, eig: 174.879, occ: 0.000 [187] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1065, eig: 176.619, occ: 0.000 [188] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1066, eig: 177.058, occ: 0.000 [189] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1067, eig: 177.058, occ: 0.000 [190] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1070, eig: 177.855, occ: 0.000 [191] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1071, eig: 177.855, occ: 0.000 [192] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1072, eig: 178.186, occ: 0.000 [193] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1073, eig: 178.186, occ: 0.000 [194] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1077, eig: 178.555, occ: 0.000 [195] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1079, eig: 178.810, occ: 0.000 [196] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1080, eig: 178.810, occ: 0.000 [197] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1081, eig: 178.856, occ: 0.000 [198] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1089, eig: 179.776, occ: 0.000 [199] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1090, eig: 179.776, occ: 0.000 [200] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1091, eig: 179.832, occ: 0.000 [201] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1092, eig: 179.869, occ: 0.000 [202] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1093, eig: 179.911, occ: 0.000 [203] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1094, eig: 179.911, occ: 0.000 [204] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1099, eig: 180.176, occ: 0.000 [205] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1104, eig: 180.608, occ: 0.000 [206] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1108, eig: 180.986, occ: 0.000 [207] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1109, eig: 180.986, occ: 0.000 [208] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1110, eig: 180.986, occ: 0.000 [209] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1111, eig: 181.018, occ: 0.000 [210] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1112, eig: 181.018, occ: 0.000 [211] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1118, eig: 181.707, occ: 0.000 [212] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1119, eig: 181.844, occ: 0.000 [213] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1120, eig: 181.864, occ: 0.000 [214] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1121, eig: 181.864, occ: 0.000 [215] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1122, eig: 182.176, occ: 0.000 [216] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1127, eig: 182.612, occ: 0.000 [217] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1128, eig: 182.982, occ: 0.000 [218] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1129, eig: 182.982, occ: 0.000 [219] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1130, eig: 183.036, occ: 0.000 [220] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1131, eig: 183.078, occ: 0.000 [221] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1132, eig: 183.078, occ: 0.000 [222] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1135, eig: 183.275, occ: 0.000 [223] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1136, eig: 183.275, occ: 0.000 [224] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1138, eig: 183.528, occ: 0.000 [225] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1139, eig: 183.528, occ: 0.000 [226] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1141, eig: 183.964, occ: 0.000 [227] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1142, eig: 184.031, occ: 0.000 [228] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1143, eig: 184.031, occ: 0.000 [229] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1144, eig: 184.128, occ: 0.000 [230] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1145, eig: 184.140, occ: 0.000 [231] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1148, eig: 184.287, occ: 0.000 [232] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1149, eig: 184.287, occ: 0.000 [233] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1150, eig: 184.306, occ: 0.000 [234] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1151, eig: 184.306, occ: 0.000 [235] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1156, eig: 184.845, occ: 0.000 [236] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1157, eig: 184.845, occ: 0.000 [237] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1158, eig: 184.929, occ: 0.000 [238] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1159, eig: 184.929, occ: 0.000 [239] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1162, eig: 185.254, occ: 0.000 [240] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1170, eig: 186.331, occ: 0.000 [241] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1171, eig: 186.331, occ: 0.000 [242] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1172, eig: 186.378, occ: 0.000 [243] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1173, eig: 186.433, occ: 0.000 [244] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1176, eig: 186.590, occ: 0.000 [245] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1179, eig: 187.243, occ: 0.000 [246] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1180, eig: 187.243, occ: 0.000 [247] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1183, eig: 187.438, occ: 0.000 [248] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1184, eig: 187.438, occ: 0.000 [249] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1188, eig: 187.654, occ: 0.000 [250] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1189, eig: 187.654, occ: 0.000 [251] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1191, eig: 187.943, occ: 0.000 [252] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1192, eig: 187.943, occ: 0.000 [253] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1193, eig: 188.083, occ: 0.000 [254] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1194, eig: 188.263, occ: 0.000 [255] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1195, eig: 188.263, occ: 0.000 [256] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1196, eig: 188.386, occ: 0.000 [257] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1197, eig: 188.556, occ: 0.000 [258] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1198, eig: 188.556, occ: 0.000 [259] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1202, eig: 188.720, occ: 0.000 [260] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1203, eig: 188.740, occ: 0.000 [261] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1204, eig: 188.740, occ: 0.000 [262] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1205, eig: 189.413, occ: 0.000 [263] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1206, eig: 189.413, occ: 0.000 [264] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1207, eig: 189.439, occ: 0.000 [265] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1208, eig: 189.628, occ: 0.000 [266] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1209, eig: 189.628, occ: 0.000 [267] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1210, eig: 189.633, occ: 0.000 [268] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1211, eig: 190.233, occ: 0.000 [269] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1212, eig: 190.546, occ: 0.000 [270] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1214, eig: 190.758, occ: 0.000 [271] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1215, eig: 190.758, occ: 0.000 [272] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1216, eig: 190.830, occ: 0.000 [273] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1217, eig: 190.830, occ: 0.000 [274] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1218, eig: 191.401, occ: 0.000 [275] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1219, eig: 191.401, occ: 0.000 [276] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1221, eig: 191.546, occ: 0.000 [277] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1222, eig: 191.719, occ: 0.000 [278] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1227, eig: 192.093, occ: 0.000 [279] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1228, eig: 192.093, occ: 0.000 [280] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1229, eig: 192.347, occ: 0.000 [281] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1231, eig: 192.547, occ: 0.000 [282] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1232, eig: 192.547, occ: 0.000 [283] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1236, eig: 193.341, occ: 0.000 [284] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1237, eig: 193.710, occ: 0.000 [285] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1238, eig: 193.710, occ: 0.000 [286] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1239, eig: 194.034, occ: 0.000 [287] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1240, eig: 194.034, occ: 0.000 [288] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1241, eig: 194.110, occ: 0.000 [289] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1242, eig: 194.629, occ: 0.000 [290] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1243, eig: 194.629, occ: 0.000 [291] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1245, eig: 195.028, occ: 0.000 [292] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1246, eig: 195.028, occ: 0.000 [293] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1247, eig: 195.147, occ: 0.000 [294] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1248, eig: 195.224, occ: 0.000 [295] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1249, eig: 195.224, occ: 0.000 [296] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1250, eig: 195.513, occ: 0.000 [297] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1251, eig: 195.557, occ: 0.000 [298] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1252, eig: 195.557, occ: 0.000 [299] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1253, eig: 196.156, occ: 0.000 [300] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1254, eig: 196.156, occ: 0.000 [301] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1255, eig: 196.198, occ: 0.000 [302] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1256, eig: 196.200, occ: 0.000 [303] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1257, eig: 196.541, occ: 0.000 [304] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1258, eig: 196.629, occ: 0.000 [305] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1259, eig: 196.629, occ: 0.000 [306] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1260, eig: 196.641, occ: 0.000 [307] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1261, eig: 196.641, occ: 0.000 [308] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1262, eig: 196.680, occ: 0.000 [309] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1263, eig: 196.680, occ: 0.000 [310] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1266, eig: 196.845, occ: 0.000 [311] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1267, eig: 196.930, occ: 0.000 [312] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1268, eig: 197.633, occ: 0.000 [313] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1269, eig: 197.659, occ: 0.000 [314] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1270, eig: 197.950, occ: 0.000 [315] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1271, eig: 197.993, occ: 0.000 [316] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1278, eig: 198.357, occ: 0.000 [317] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1279, eig: 198.357, occ: 0.000 [318] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1283, eig: 198.589, occ: 0.000 [319] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1284, eig: 198.728, occ: 0.000 [320] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1285, eig: 198.748, occ: 0.000 [321] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1286, eig: 198.927, occ: 0.000 [322] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1287, eig: 198.927, occ: 0.000 [323] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1288, eig: 199.191, occ: 0.000 [324] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1293, eig: 200.292, occ: 0.000 [325] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1294, eig: 200.292, occ: 0.000 [326] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1298, eig: 200.570, occ: 0.000 [327] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1299, eig: 200.576, occ: 0.000 [328] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1300, eig: 200.576, occ: 0.000 [329] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1301, eig: 200.780, occ: 0.000 [330] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1304, eig: 201.059, occ: 0.000 [331] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1305, eig: 201.116, occ: 0.000 [332] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1306, eig: 201.116, occ: 0.000 [333] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1307, eig: 201.135, occ: 0.000 [334] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1308, eig: 201.135, occ: 0.000 [335] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1309, eig: 201.201, occ: 0.000 [336] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1310, eig: 201.215, occ: 0.000 [337] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1311, eig: 201.366, occ: 0.000 [338] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1312, eig: 201.366, occ: 0.000 [339] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1314, eig: 201.672, occ: 0.000 [340] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1315, eig: 201.887, occ: 0.000 [341] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1317, eig: 202.245, occ: 0.000 [342] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1318, eig: 202.245, occ: 0.000 [343] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1319, eig: 202.423, occ: 0.000 [344] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1320, eig: 202.423, occ: 0.000 [345] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1321, eig: 202.558, occ: 0.000 [346] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1322, eig: 202.669, occ: 0.000 [347] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1323, eig: 202.681, occ: 0.000 [348] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1324, eig: 202.681, occ: 0.000 [349] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1328, eig: 203.002, occ: 0.000 [350] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1329, eig: 203.002, occ: 0.000 [351] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1330, eig: 203.256, occ: 0.000 [352] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1331, eig: 203.256, occ: 0.000 [353] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1332, eig: 203.354, occ: 0.000 [354] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1333, eig: 203.354, occ: 0.000 [355] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1334, eig: 203.529, occ: 0.000 [356] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1335, eig: 203.565, occ: 0.000 [357] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1336, eig: 203.830, occ: 0.000 [358] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1337, eig: 203.854, occ: 0.000 [359] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1338, eig: 203.854, occ: 0.000 [360] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1344, eig: 204.630, occ: 0.000 [361] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1345, eig: 204.630, occ: 0.000 [362] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1346, eig: 204.683, occ: 0.000 [363] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1347, eig: 204.916, occ: 0.000 [364] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1348, eig: 204.920, occ: 0.000 [365] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1349, eig: 204.920, occ: 0.000 [366] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1350, eig: 204.979, occ: 0.000 [367] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1352, eig: 205.425, occ: 0.000 [368] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1353, eig: 205.425, occ: 0.000 [369] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1356, eig: 206.477, occ: 0.000 [370] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1357, eig: 206.477, occ: 0.000 [371] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1360, eig: 206.703, occ: 0.000 [372] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1361, eig: 206.746, occ: 0.000 [373] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1362, eig: 206.749, occ: 0.000 [374] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1363, eig: 206.749, occ: 0.000 [375] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1365, eig: 207.262, occ: 0.000 [376] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1366, eig: 207.262, occ: 0.000 [377] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1367, eig: 207.837, occ: 0.000 [378] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1370, eig: 208.888, occ: 0.000 [379] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1371, eig: 208.888, occ: 0.000 [380] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1375, eig: 209.379, occ: 0.000 [381] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1376, eig: 209.379, occ: 0.000 [382] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1377, eig: 209.466, occ: 0.000 [383] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1378, eig: 209.981, occ: 0.000 [384] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1379, eig: 210.178, occ: 0.000 [385] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1380, eig: 210.178, occ: 0.000 [386] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1381, eig: 210.611, occ: 0.000 [387] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1382, eig: 210.611, occ: 0.000 [388] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1383, eig: 210.913, occ: 0.000 [389] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1384, eig: 211.329, occ: 0.000 [390] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1385, eig: 211.514, occ: 0.000 [391] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1386, eig: 211.734, occ: 0.000 [392] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1387, eig: 211.734, occ: 0.000 [393] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1388, eig: 211.839, occ: 0.000 [394] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1389, eig: 212.154, occ: 0.000 [395] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1390, eig: 212.154, occ: 0.000 [396] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1393, eig: 212.744, occ: 0.000 [397] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1394, eig: 212.947, occ: 0.000 [398] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1395, eig: 212.947, occ: 0.000 [399] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1396, eig: 213.334, occ: 0.000 [400] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1397, eig: 213.915, occ: 0.000 [401] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1398, eig: 213.915, occ: 0.000 [402] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1404, eig: 215.241, occ: 0.000 [403] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1405, eig: 215.241, occ: 0.000 [404] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1406, eig: 215.562, occ: 0.000 [405] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1407, eig: 215.562, occ: 0.000 [406] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1408, eig: 215.686, occ: 0.000 [407] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1409, eig: 215.990, occ: 0.000 [408] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1410, eig: 216.057, occ: 0.000 [409] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1411, eig: 216.057, occ: 0.000 [410] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1412, eig: 216.153, occ: 0.000 [411] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1413, eig: 216.153, occ: 0.000 [412] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1417, eig: 216.366, occ: 0.000 [413] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1418, eig: 216.575, occ: 0.000 [414] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1419, eig: 216.575, occ: 0.000 [415] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1420, eig: 216.595, occ: 0.000 [416] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1421, eig: 216.595, occ: 0.000 [417] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1426, eig: 217.393, occ: 0.000 [418] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1427, eig: 217.553, occ: 0.000 [419] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1428, eig: 217.553, occ: 0.000 [420] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1429, eig: 217.835, occ: 0.000 [421] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1430, eig: 217.987, occ: 0.000 [422] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1431, eig: 217.987, occ: 0.000 [423] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1432, eig: 218.057, occ: 0.000 [424] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1433, eig: 218.094, occ: 0.000 [425] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1434, eig: 218.143, occ: 0.000 [426] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1435, eig: 218.143, occ: 0.000 [427] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1436, eig: 218.460, occ: 0.000 [428] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1437, eig: 218.460, occ: 0.000 [429] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1438, eig: 218.587, occ: 0.000 [430] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1439, eig: 218.650, occ: 0.000 [431] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1440, eig: 218.650, occ: 0.000 [432] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1444, eig: 219.285, occ: 0.000 [433] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1445, eig: 219.285, occ: 0.000 [434] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1446, eig: 219.294, occ: 0.000 [435] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1448, eig: 219.578, occ: 0.000 [436] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1449, eig: 219.578, occ: 0.000 [437] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1450, eig: 219.598, occ: 0.000 [438] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1451, eig: 219.598, occ: 0.000 [439] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1457, eig: 220.009, occ: 0.000 [440] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1458, eig: 220.009, occ: 0.000 [441] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1459, eig: 220.117, occ: 0.000 [442] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1460, eig: 220.233, occ: 0.000 [443] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1461, eig: 220.310, occ: 0.000 [444] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1462, eig: 220.440, occ: 0.000 [445] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1463, eig: 220.597, occ: 0.000 [446] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1464, eig: 220.597, occ: 0.000 [447] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1465, eig: 221.175, occ: 0.000 [448] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1466, eig: 221.200, occ: 0.000 [449] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1467, eig: 221.200, occ: 0.000 [450] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1468, eig: 221.256, occ: 0.000 [451] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1469, eig: 221.394, occ: 0.000 [452] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1470, eig: 221.394, occ: 0.000 [453] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1471, eig: 221.421, occ: 0.000 [454] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1472, eig: 221.676, occ: 0.000 [455] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1473, eig: 221.676, occ: 0.000 [456] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1474, eig: 221.758, occ: 0.000 [457] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1475, eig: 221.758, occ: 0.000 [458] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1476, eig: 222.066, occ: 0.000 [459] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1477, eig: 222.149, occ: 0.000 [460] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1478, eig: 222.149, occ: 0.000 [461] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1479, eig: 222.160, occ: 0.000 [462] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1480, eig: 222.184, occ: 0.000 [463] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1481, eig: 222.188, occ: 0.000 [464] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1482, eig: 222.237, occ: 0.000 [465] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1483, eig: 222.237, occ: 0.000 [466] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1484, eig: 222.290, occ: 0.000 [467] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1485, eig: 222.301, occ: 0.000 [468] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1486, eig: 222.301, occ: 0.000 [469] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1487, eig: 222.333, occ: 0.000 [470] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1488, eig: 222.333, occ: 0.000 [471] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1489, eig: 222.661, occ: 0.000 [472] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1491, eig: 222.764, occ: 0.000 [473] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1492, eig: 222.764, occ: 0.000 [474] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1493, eig: 222.876, occ: 0.000 [475] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1494, eig: 222.876, occ: 0.000 [476] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1496, eig: 223.237, occ: 0.000 [477] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1497, eig: 223.451, occ: 0.000 [478] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1498, eig: 223.451, occ: 0.000 [479] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1499, eig: 223.637, occ: 0.000 [480] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1500, eig: 223.637, occ: 0.000 [481] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1501, eig: 223.828, occ: 0.000 [482] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1502, eig: 223.828, occ: 0.000 [483] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1503, eig: 223.845, occ: 0.000 [484] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1504, eig: 224.151, occ: 0.000 [485] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1505, eig: 224.166, occ: 0.000 [486] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1506, eig: 224.166, occ: 0.000 [487] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1509, eig: 224.486, occ: 0.000 [488] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1510, eig: 224.486, occ: 0.000 [489] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1511, eig: 224.581, occ: 0.000 [490] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1512, eig: 224.581, occ: 0.000 [491] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1515, eig: 224.930, occ: 0.000 [492] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1516, eig: 224.930, occ: 0.000 [493] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1517, eig: 225.124, occ: 0.000 [494] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1518, eig: 225.124, occ: 0.000 [495] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1520, eig: 225.265, occ: 0.000 [496] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1521, eig: 225.265, occ: 0.000 [497] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1525, eig: 225.666, occ: 0.000 [498] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1526, eig: 225.666, occ: 0.000 [499] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1527, eig: 225.680, occ: 0.000 [500] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1528, eig: 226.008, occ: 0.000 [501] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1529, eig: 226.073, occ: 0.000 [502] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1530, eig: 226.073, occ: 0.000 [503] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1532, eig: 226.204, occ: 0.000 [504] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1533, eig: 226.674, occ: 0.000 [505] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1534, eig: 226.674, occ: 0.000 [506] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1535, eig: 226.766, occ: 0.000 [507] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1536, eig: 226.766, occ: 0.000 [508] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1537, eig: 226.826, occ: 0.000 [509] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1538, eig: 226.883, occ: 0.000 [510] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1539, eig: 226.899, occ: 0.000 [511] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1540, eig: 226.899, occ: 0.000 [512] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1541, eig: 227.225, occ: 0.000 [513] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1542, eig: 227.225, occ: 0.000 [514] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1544, eig: 227.742, occ: 0.000 [515] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1545, eig: 227.742, occ: 0.000 [516] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1546, eig: 227.771, occ: 0.000 [517] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1547, eig: 227.773, occ: 0.000 [518] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1548, eig: 227.773, occ: 0.000 [519] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1550, eig: 227.987, occ: 0.000 [520] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1551, eig: 228.012, occ: 0.000 [521] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1552, eig: 228.013, occ: 0.000 [522] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1553, eig: 228.013, occ: 0.000 [523] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1554, eig: 228.228, occ: 0.000 [524] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1555, eig: 228.228, occ: 0.000 [525] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1556, eig: 228.476, occ: 0.000 [526] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1557, eig: 228.481, occ: 0.000 [527] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1558, eig: 228.504, occ: 0.000 [528] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1559, eig: 228.504, occ: 0.000 [529] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1560, eig: 228.710, occ: 0.000 [530] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1561, eig: 228.710, occ: 0.000 [531] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1562, eig: 229.324, occ: 0.000 [532] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1563, eig: 229.408, occ: 0.000 [533] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1564, eig: 229.408, occ: 0.000 [534] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1565, eig: 229.572, occ: 0.000 [535] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1566, eig: 229.572, occ: 0.000 [536] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1568, eig: 229.733, occ: 0.000 [537] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1571, eig: 229.956, occ: 0.000 [538] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1572, eig: 229.956, occ: 0.000 [539] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1574, eig: 230.888, occ: 0.000 [540] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1575, eig: 230.888, occ: 0.000 [541] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1576, eig: 231.066, occ: 0.000 [542] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1577, eig: 231.107, occ: 0.000 [543] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1578, eig: 231.233, occ: 0.000 [544] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1579, eig: 231.233, occ: 0.000 [545] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1580, eig: 231.236, occ: 0.000 [546] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1581, eig: 231.236, occ: 0.000 [547] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1582, eig: 231.385, occ: 0.000 [548] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1584, eig: 231.457, occ: 0.000 [549] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1585, eig: 231.457, occ: 0.000 [550] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1586, eig: 231.481, occ: 0.000 [551] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1587, eig: 231.808, occ: 0.000 [552] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1588, eig: 231.808, occ: 0.000 [553] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1589, eig: 231.943, occ: 0.000 [554] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1590, eig: 231.943, occ: 0.000 [555] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1591, eig: 232.080, occ: 0.000 [556] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1592, eig: 232.102, occ: 0.000 [557] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1593, eig: 232.102, occ: 0.000 [558] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1594, eig: 232.164, occ: 0.000 [559] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1595, eig: 232.181, occ: 0.000 [560] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1596, eig: 232.303, occ: 0.000 [561] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1597, eig: 232.303, occ: 0.000 [562] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1598, eig: 232.321, occ: 0.000 [563] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1599, eig: 232.321, occ: 0.000 [564] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1600, eig: 232.472, occ: 0.000 [565] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1601, eig: 232.505, occ: 0.000 [566] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1602, eig: 232.505, occ: 0.000 [567] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1603, eig: 232.508, occ: 0.000 [568] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1604, eig: 232.508, occ: 0.000 [569] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1605, eig: 232.562, occ: 0.000 [570] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1606, eig: 232.571, occ: 0.000 [571] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1607, eig: 232.788, occ: 0.000 [572] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1608, eig: 232.788, occ: 0.000 [573] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1609, eig: 233.120, occ: 0.000 [574] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1610, eig: 233.293, occ: 0.000 [575] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1611, eig: 233.293, occ: 0.000 [576] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1612, eig: 233.422, occ: 0.000 [577] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1613, eig: 233.553, occ: 0.000 [578] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1614, eig: 233.553, occ: 0.000 [579] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1615, eig: 233.640, occ: 0.000 [580] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1616, eig: 233.657, occ: 0.000 [581] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1617, eig: 233.699, occ: 0.000 [582] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1618, eig: 233.699, occ: 0.000 [583] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1619, eig: 234.123, occ: 0.000 [584] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1620, eig: 234.123, occ: 0.000 [585] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1621, eig: 234.346, occ: 0.000 [586] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1622, eig: 234.346, occ: 0.000 [587] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1623, eig: 234.485, occ: 0.000 [588] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1624, eig: 234.500, occ: 0.000 [589] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1625, eig: 234.500, occ: 0.000 [590] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1626, eig: 234.512, occ: 0.000 [591] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1627, eig: 234.518, occ: 0.000 [592] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1628, eig: 234.661, occ: 0.000 [593] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1629, eig: 234.661, occ: 0.000 [594] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1630, eig: 234.679, occ: 0.000 [595] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1631, eig: 234.679, occ: 0.000 [596] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1632, eig: 234.791, occ: 0.000 [597] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1633, eig: 234.791, occ: 0.000 [598] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1634, eig: 234.966, occ: 0.000 [599] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1635, eig: 235.122, occ: 0.000 [600] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1636, eig: 235.683, occ: 0.000 [601] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1637, eig: 235.683, occ: 0.000 [602] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1638, eig: 235.736, occ: 0.000 [603] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1639, eig: 235.736, occ: 0.000 [604] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1640, eig: 235.809, occ: 0.000 [605] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1641, eig: 235.824, occ: 0.000 [606] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1642, eig: 235.926, occ: 0.000 [607] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1643, eig: 235.992, occ: 0.000 [608] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1644, eig: 236.047, occ: 0.000 [609] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1645, eig: 236.047, occ: 0.000 [610] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1646, eig: 236.053, occ: 0.000 [611] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1647, eig: 236.053, occ: 0.000 [612] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1648, eig: 236.236, occ: 0.000 [613] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1649, eig: 236.368, occ: 0.000 [614] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1650, eig: 236.374, occ: 0.000 [615] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1651, eig: 236.374, occ: 0.000 [616] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1652, eig: 236.452, occ: 0.000 [617] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1653, eig: 236.569, occ: 0.000 [618] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1654, eig: 236.569, occ: 0.000 [619] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1655, eig: 236.862, occ: 0.000 [620] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1656, eig: 236.862, occ: 0.000 [621] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1657, eig: 236.915, occ: 0.000 [622] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1658, eig: 237.177, occ: 0.000 [623] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1659, eig: 237.310, occ: 0.000 [624] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1660, eig: 237.310, occ: 0.000 [625] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1661, eig: 237.355, occ: 0.000 [626] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1662, eig: 237.363, occ: 0.000 [627] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1663, eig: 237.363, occ: 0.000 [628] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1664, eig: 237.541, occ: 0.000 [629] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1665, eig: 237.541, occ: 0.000 [630] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1666, eig: 237.561, occ: 0.000 [631] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1667, eig: 237.653, occ: 0.000 [632] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1668, eig: 237.653, occ: 0.000 [633] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1669, eig: 237.703, occ: 0.000 [634] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1671, eig: 237.922, occ: 0.000 [635] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1672, eig: 237.929, occ: 0.000 [636] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1673, eig: 237.929, occ: 0.000 [637] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1674, eig: 237.981, occ: 0.000 [638] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1675, eig: 237.981, occ: 0.000 [639] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1676, eig: 238.218, occ: 0.000 [640] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1677, eig: 238.218, occ: 0.000 [641] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1678, eig: 238.376, occ: 0.000 [642] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1679, eig: 238.393, occ: 0.000 [643] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1680, eig: 238.393, occ: 0.000 [644] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1683, eig: 238.501, occ: 0.000 [645] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1684, eig: 238.569, occ: 0.000 [646] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1685, eig: 238.871, occ: 0.000 [647] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1686, eig: 238.991, occ: 0.000 [648] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1687, eig: 238.991, occ: 0.000 [649] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1688, eig: 239.057, occ: 0.000 [650] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1689, eig: 239.117, occ: 0.000 [651] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1690, eig: 239.137, occ: 0.000 [652] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1691, eig: 239.137, occ: 0.000 [653] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1693, eig: 239.365, occ: 0.000 [654] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1694, eig: 239.365, occ: 0.000 [655] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1695, eig: 239.406, occ: 0.000 [656] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1696, eig: 239.423, occ: 0.000 [657] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1697, eig: 239.533, occ: 0.000 [658] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1698, eig: 239.533, occ: 0.000 [659] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1699, eig: 239.652, occ: 0.000 [660] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1700, eig: 239.709, occ: 0.000 [661] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1701, eig: 239.709, occ: 0.000 [662] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1702, eig: 239.854, occ: 0.000 [663] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1703, eig: 239.854, occ: 0.000 [664] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1704, eig: 239.869, occ: 0.000 [665] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1705, eig: 239.869, occ: 0.000 [666] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1706, eig: 240.559, occ: 0.000 [667] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1707, eig: 240.560, occ: 0.000 [668] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1708, eig: 240.560, occ: 0.000 [669] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1709, eig: 240.562, occ: 0.000 [670] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1710, eig: 240.644, occ: 0.000 [671] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1711, eig: 240.667, occ: 0.000 [672] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1712, eig: 240.667, occ: 0.000 [673] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1713, eig: 240.730, occ: 0.000 [674] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1714, eig: 240.730, occ: 0.000 [675] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1715, eig: 240.731, occ: 0.000 [676] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1716, eig: 240.731, occ: 0.000 [677] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1717, eig: 240.831, occ: 0.000 [678] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1718, eig: 240.840, occ: 0.000 [679] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1719, eig: 240.849, occ: 0.000 [680] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1720, eig: 240.849, occ: 0.000 [681] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1721, eig: 241.150, occ: 0.000 [682] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1722, eig: 241.150, occ: 0.000 [683] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1723, eig: 241.394, occ: 0.000 [684] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1724, eig: 241.394, occ: 0.000 [685] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1725, eig: 241.498, occ: 0.000 [686] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1726, eig: 241.520, occ: 0.000 [687] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1727, eig: 241.520, occ: 0.000 [688] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1728, eig: 241.872, occ: 0.000 [689] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1729, eig: 242.008, occ: 0.000 [690] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1730, eig: 242.008, occ: 0.000 [691] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1732, eig: 242.156, occ: 0.000 [692] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1733, eig: 242.282, occ: 0.000 [693] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1734, eig: 242.778, occ: 0.000 [694] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1735, eig: 242.778, occ: 0.000 [695] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1736, eig: 243.160, occ: 0.000 [696] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1737, eig: 243.225, occ: 0.000 [697] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1738, eig: 243.225, occ: 0.000 [698] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1741, eig: 243.598, occ: 0.000 [699] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1742, eig: 243.704, occ: 0.000 [700] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1743, eig: 243.704, occ: 0.000 [701] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1744, eig: 243.764, occ: 0.000 [702] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1745, eig: 243.764, occ: 0.000 [703] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1746, eig: 243.796, occ: 0.000 [704] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1747, eig: 243.832, occ: 0.000 [705] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1748, eig: 244.048, occ: 0.000 [706] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1749, eig: 244.058, occ: 0.000 [707] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1750, eig: 244.501, occ: 0.000 [708] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1751, eig: 244.501, occ: 0.000 [709] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1752, eig: 245.097, occ: 0.000 [710] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1753, eig: 245.097, occ: 0.000 [711] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1754, eig: 245.145, occ: 0.000 [712] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1755, eig: 245.145, occ: 0.000 [713] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1756, eig: 245.266, occ: 0.000 [714] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1757, eig: 245.352, occ: 0.000 [715] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1758, eig: 245.352, occ: 0.000 [716] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1759, eig: 245.396, occ: 0.000 [717] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1760, eig: 245.396, occ: 0.000 [718] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1761, eig: 245.643, occ: 0.000 [719] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1762, eig: 245.846, occ: 0.000 [720] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1763, eig: 245.847, occ: 0.000 [721] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1764, eig: 245.847, occ: 0.000 [722] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1765, eig: 246.038, occ: 0.000 [723] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1767, eig: 246.350, occ: 0.000 [724] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1768, eig: 246.350, occ: 0.000 [725] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1769, eig: 246.570, occ: 0.000 [726] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1770, eig: 246.620, occ: 0.000 [727] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1771, eig: 247.042, occ: 0.000 [728] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1772, eig: 247.042, occ: 0.000 [729] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1775, eig: 247.144, occ: 0.000 [730] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1776, eig: 247.218, occ: 0.000 [731] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1777, eig: 247.218, occ: 0.000 [732] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1778, eig: 247.600, occ: 0.000 [733] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1779, eig: 247.806, occ: 0.000 [734] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1780, eig: 247.806, occ: 0.000 [735] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1783, eig: 248.180, occ: 0.000 [736] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1784, eig: 248.282, occ: 0.000 [737] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1785, eig: 248.282, occ: 0.000 [738] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1786, eig: 248.301, occ: 0.000 [739] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1787, eig: 248.330, occ: 0.000 [740] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1788, eig: 248.483, occ: 0.000 [741] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1789, eig: 248.634, occ: 0.000 [742] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1790, eig: 248.634, occ: 0.000 [743] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1791, eig: 249.251, occ: 0.000 [744] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1792, eig: 249.251, occ: 0.000 [745] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1793, eig: 249.315, occ: 0.000 [746] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1794, eig: 249.328, occ: 0.000 [747] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1795, eig: 249.328, occ: 0.000 [748] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1796, eig: 249.382, occ: 0.000 [749] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1802, eig: 250.219, occ: 0.000 [750] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1803, eig: 250.223, occ: 0.000 [751] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1804, eig: 250.223, occ: 0.000 [752] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1805, eig: 250.319, occ: 0.000 [753] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1806, eig: 250.319, occ: 0.000 [754] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1807, eig: 251.081, occ: 0.000 [755] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1808, eig: 251.292, occ: 0.000 [756] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1809, eig: 251.292, occ: 0.000 [757] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1810, eig: 251.476, occ: 0.000 [758] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1811, eig: 251.476, occ: 0.000 [759] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1812, eig: 251.620, occ: 0.000 [760] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1813, eig: 251.620, occ: 0.000 [761] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1814, eig: 251.664, occ: 0.000 [762] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1815, eig: 251.820, occ: 0.000 [763] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1816, eig: 251.998, occ: 0.000 [764] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1817, eig: 252.106, occ: 0.000 [765] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1818, eig: 252.129, occ: 0.000 [766] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1819, eig: 252.129, occ: 0.000 [767] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1820, eig: 252.847, occ: 0.000 [768] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1821, eig: 252.847, occ: 0.000 [769] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1822, eig: 252.861, occ: 0.000 [770] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1823, eig: 252.897, occ: 0.000 [771] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1824, eig: 252.926, occ: 0.000 [772] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1825, eig: 252.926, occ: 0.000 [773] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1827, eig: 252.999, occ: 0.000 [774] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1828, eig: 252.999, occ: 0.000 [775] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1829, eig: 253.454, occ: 0.000 [776] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1830, eig: 253.459, occ: 0.000 [777] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1831, eig: 253.924, occ: 0.000 [778] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1832, eig: 253.924, occ: 0.000 [779] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1833, eig: 253.980, occ: 0.000 [780] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1834, eig: 253.980, occ: 0.000 [781] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1835, eig: 254.088, occ: 0.000 [782] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1836, eig: 254.088, occ: 0.000 [783] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1837, eig: 254.237, occ: 0.000 [784] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1838, eig: 254.237, occ: 0.000 [785] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1842, eig: 254.808, occ: 0.000 [786] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1843, eig: 254.808, occ: 0.000 [787] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1844, eig: 255.210, occ: 0.000 [788] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1845, eig: 255.321, occ: 0.000 [789] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1846, eig: 255.434, occ: 0.000 [790] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1847, eig: 255.434, occ: 0.000 [791] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1848, eig: 255.464, occ: 0.000 [792] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1849, eig: 255.464, occ: 0.000 [793] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1850, eig: 255.551, occ: 0.000 [794] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1851, eig: 255.551, occ: 0.000 [795] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1853, eig: 255.827, occ: 0.000 [796] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1854, eig: 256.087, occ: 0.000 [797] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1855, eig: 256.087, occ: 0.000 [798] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1856, eig: 256.183, occ: 0.000 [799] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1857, eig: 256.183, occ: 0.000 [800] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1858, eig: 256.200, occ: 0.000 [801] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1859, eig: 256.200, occ: 0.000 [802] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1860, eig: 256.258, occ: 0.000 [803] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1861, eig: 256.422, occ: 0.000 [804] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1862, eig: 256.471, occ: 0.000 [805] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1863, eig: 256.477, occ: 0.000 [806] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1864, eig: 256.477, occ: 0.000 [807] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1865, eig: 256.500, occ: 0.000 [808] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1866, eig: 256.735, occ: 0.000 [809] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1867, eig: 256.997, occ: 0.000 [810] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1868, eig: 256.997, occ: 0.000 [811] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1869, eig: 257.487, occ: 0.000 [812] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1870, eig: 257.840, occ: 0.000 [813] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1871, eig: 257.840, occ: 0.000 [814] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1872, eig: 258.112, occ: 0.000 [815] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1873, eig: 258.112, occ: 0.000 [816] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1874, eig: 258.468, occ: 0.000 [817] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1877, eig: 259.261, occ: 0.000 [818] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1878, eig: 259.261, occ: 0.000 [819] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1879, eig: 259.307, occ: 0.000 [820] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1880, eig: 259.307, occ: 0.000 [821] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1881, eig: 259.396, occ: 0.000 [822] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1882, eig: 259.419, occ: 0.000 [823] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1883, eig: 259.419, occ: 0.000 [824] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1884, eig: 259.607, occ: 0.000 [825] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1885, eig: 259.607, occ: 0.000 [826] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1886, eig: 259.666, occ: 0.000 [827] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1887, eig: 259.694, occ: 0.000 [828] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1890, eig: 259.809, occ: 0.000 [829] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1891, eig: 259.809, occ: 0.000 [830] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1892, eig: 260.177, occ: 0.000 [831] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1893, eig: 260.195, occ: 0.000 [832] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1894, eig: 260.275, occ: 0.000 [833] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1895, eig: 260.275, occ: 0.000 [834] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1896, eig: 260.417, occ: 0.000 [835] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1897, eig: 260.417, occ: 0.000 [836] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1898, eig: 260.428, occ: 0.000 [837] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1899, eig: 260.549, occ: 0.000 [838] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1900, eig: 261.224, occ: 0.000 [839] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1904, eig: 261.951, occ: 0.000 [840] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1905, eig: 261.951, occ: 0.000 [841] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1906, eig: 262.027, occ: 0.000 [842] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1907, eig: 262.072, occ: 0.000 [843] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1908, eig: 262.072, occ: 0.000 [844] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1909, eig: 262.171, occ: 0.000 [845] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1910, eig: 262.184, occ: 0.000 [846] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1911, eig: 262.184, occ: 0.000 [847] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1912, eig: 262.279, occ: 0.000 [848] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1916, eig: 262.445, occ: 0.000 [849] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1917, eig: 262.445, occ: 0.000 [850] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1918, eig: 262.824, occ: 0.000 [851] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1919, eig: 262.824, occ: 0.000 [852] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1920, eig: 262.986, occ: 0.000 [853] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1921, eig: 262.989, occ: 0.000 [854] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1922, eig: 262.989, occ: 0.000 [855] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1923, eig: 263.032, occ: 0.000 [856] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1926, eig: 263.207, occ: 0.000 [857] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1927, eig: 263.650, occ: 0.000 [858] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1928, eig: 263.650, occ: 0.000 [859] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1929, eig: 263.654, occ: 0.000 [860] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1930, eig: 264.331, occ: 0.000 [861] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1931, eig: 264.678, occ: 0.000 [862] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1932, eig: 264.759, occ: 0.000 [863] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1933, eig: 264.760, occ: 0.000 [864] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1934, eig: 265.105, occ: 0.000 [865] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1935, eig: 265.211, occ: 0.000 [866] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1936, eig: 265.212, occ: 0.000 [867] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1937, eig: 265.438, occ: 0.000 [868] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1938, eig: 265.735, occ: 0.000 [869] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1939, eig: 265.739, occ: 0.000 [870] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1940, eig: 265.764, occ: 0.000 [871] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1941, eig: 265.843, occ: 0.000 [872] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1942, eig: 265.852, occ: 0.000 [873] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1947, eig: 266.245, occ: 0.000 [874] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1948, eig: 266.268, occ: 0.000 [875] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1950, eig: 266.390, occ: 0.000 [876] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1951, eig: 266.474, occ: 0.000 [877] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1952, eig: 266.486, occ: 0.000 [878] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1953, eig: 266.511, occ: 0.000 [879] spin: 0, kpt: [+0.050, +0.050, +0.050], weight: 0.008, band: 1954, eig: 266.588, occ: 0.000
Convergence of the total energy wrt ecut¶
The energies are obtained from the deltafactor calculations performed at the Wien2K equilibrium volume
In [13]:
fig = report.plot_etotal_vs_ecut()
In [14]:
fig = report.plot_etotal_vs_ecut(inv_ecut=True)
Convergence of the Delta-Gauge results¶
The Delta-gauge compares the Equation Of State (EOS) of the elemental solid of the element calculated using the pseudo potential to reference curves calculated using an all electron method. The Delta-gauge was introduced by K. Lejaeghere, V. Van Speybroeck, G. Van Oost, and&S. Cottenier in Critical Reviews in Solid State and Materials Sciences 39, 1
A comparison using the Delta-gauge between many codes and many pseudo tables can be found at the center for molecular modeling and in Science 351, 1394-1395
In [15]:
fig = report.plot_deltafactor_convergence(xc=pseudo.xc, what=("dfact_meV", "dfactprime_meV"))
Reference data: DeltaFactorEntry(symbol='Cs', v0=95.5488, b0=0.015316663268726716, b1=3.579, xc=PW)
PseudoDojo validation¶
In [16]:
report.ipw_validate()
Convergence of $\Delta v_0$, $\Delta b_0$, and $\Delta b_1$ (deltafactor tests)¶
In [17]:
# Absolute difference with respect to Wien2k results.
fig = report.plot_deltafactor_convergence(xc=pseudo.xc, what=("-dfact_meV", "-dfactprime_meV"))
Reference data: DeltaFactorEntry(symbol='Cs', v0=95.5488, b0=0.015316663268726716, b1=3.579, xc=PW)
Delta-gauge EOS for the different cutoff energies¶
In [18]:
fig = report.plot_deltafactor_eos()
Convergence of the GBRV lattice parameters¶
The GBRV tests compare the lattice parameter of a FCC and BCC lattice of the element to all electron reference data. The test was introduced by Kevin F. Garrity, Joseph W. Bennett, Karin M. Rabe, and David Vanderbilt in developing th GBRV pseudo potential table. More information can be found in Computational Materials Science 81, 446-452.
In [19]:
fig = report.plot_gbrv_convergence()
dojo report does not contain trial: gbrv_fcc
Convergence of the phonon frequencies at $\Gamma$¶
The calculation is performed with the Wien2k relaxed parameters obtained from the deltafactor CIF files.
In [20]:
fig = report.plot_phonon_convergence()
GBRV EOS for the FCC structure¶
In [21]:
fig = report.plot_gbrv_eos(struct_type="fcc")
dojo report does not contain trial: gbrv_fcc
GBRV EOS for the BCC structure¶
In [22]:
fig = report.plot_gbrv_eos(struct_type="bcc")
dojo report does not contain trial: gbrv_bcc
Convergence of rocksalt lattice parameter.¶
In [23]:
fig = report.plot_raren_convergence(pseudo.xc)
dojo report does not contain trial: raren_relax
In [24]:
fig = report.plot_raren_convergence(pseudo.xc, plot_diffs=True)
dojo report does not contain trial: raren_relax