PseudoDojo notebook for Cs-sp¶
In [1]:
from __future__ import print_function, division, unicode_literals
%matplotlib inline
In [2]:
from IPython.display import HTML
HTML('''<script>
code_show=true;
function code_toggle() {
if (code_show){
$('div.input').hide();
} else {
$('div.input').show();
}
code_show = !code_show
}
$( document ).ready(code_toggle);
</script>
The raw code for this IPython notebook is by default hidden for easier reading.
To toggle on/off the raw code, click <a href="javascript:code_toggle()">here</a>.''')
Out[2]:
The raw code for this IPython notebook is by default hidden for easier reading.
To toggle on/off the raw code, click here.
In [3]:
from pseudo_dojo.core.pseudos import dojopseudo_from_file
pseudo = dojopseudo_from_file('/Users/setten/software/conda_install/my_stack/pseudo_dojo/pseudo_dojo/pseudos/website/pbe_h_sr/Cs-sp.psp8')
report = pseudo.dojo_report
ONCVPSP Input File¶
In [4]:
input_file = pseudo.filepath.replace(".psp8", ".in")
%cat $input_file
# atsym z nc nv iexc psfile Cs 55 9 3 4 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 2.25 0.05 4 7 2.0 # 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 [5]:
# 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 [6]:
fig = plotter.plot_radial_wfs(show=False)
Arctan of the logarithmic derivatives¶
From 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 [7]:
fig = plotter.plot_atan_logders(show=False)
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 [8]:
fig = plotter.plot_ene_vs_ecut(show=False)
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 [9]:
fig = plotter.plot_projectors(show=False)
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 [10]:
fig = plotter.plot_densities(show=False)
Local potential and $l$-dependent potentials¶
In [11]:
fig = plotter.plot_potentials(show=False)
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, show=False); fig
Found 683 dispersionless states [0] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=0, eig=-22.483, occ=2.000 [1] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1, eig=-22.473, occ=2.000 [2] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=2, eig=-9.320, occ=2.000 [3] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=3, eig=-9.320, occ=2.000 [4] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=4, eig=-9.315, occ=2.000 [5] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=5, eig=-9.232, occ=2.000 [6] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=6, eig=-9.227, occ=2.000 [7] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=7, eig=-9.227, occ=2.000 [8] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=209, eig=47.938, occ=0.000 [9] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=248, eig=52.908, occ=0.000 [10] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=259, eig=55.436, occ=0.000 [11] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=260, eig=55.436, occ=0.000 [12] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=271, eig=57.060, occ=0.000 [13] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=272, eig=57.060, occ=0.000 [14] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=283, eig=61.573, occ=0.000 [15] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=284, eig=61.573, occ=0.000 [16] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=290, eig=62.788, occ=0.000 [17] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=291, eig=62.788, occ=0.000 [18] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=326, eig=66.776, occ=0.000 [19] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=327, eig=66.776, occ=0.000 [20] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=330, eig=67.210, occ=0.000 [21] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=362, eig=70.790, occ=0.000 [22] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=381, eig=74.080, occ=0.000 [23] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=386, eig=74.990, occ=0.000 [24] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=399, eig=76.424, occ=0.000 [25] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=400, eig=76.424, occ=0.000 [26] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=401, eig=76.452, occ=0.000 [27] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=404, eig=76.833, occ=0.000 [28] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=421, eig=78.977, occ=0.000 [29] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=422, eig=78.977, occ=0.000 [30] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=436, eig=80.379, occ=0.000 [31] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=437, eig=80.379, occ=0.000 [32] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=438, eig=80.411, occ=0.000 [33] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=439, eig=80.411, occ=0.000 [34] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=443, eig=81.114, occ=0.000 [35] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=444, eig=81.114, occ=0.000 [36] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=455, eig=82.970, occ=0.000 [37] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=456, eig=82.980, occ=0.000 [38] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=457, eig=82.980, occ=0.000 [39] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=464, eig=84.122, occ=0.000 [40] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=465, eig=84.122, occ=0.000 [41] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=477, eig=88.721, occ=0.000 [42] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=479, eig=89.080, occ=0.000 [43] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=480, eig=89.080, occ=0.000 [44] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=493, eig=91.392, occ=0.000 [45] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=494, eig=91.392, occ=0.000 [46] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=495, eig=91.476, occ=0.000 [47] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=496, eig=91.476, occ=0.000 [48] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=499, eig=92.315, occ=0.000 [49] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=500, eig=92.315, occ=0.000 [50] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=509, eig=93.747, occ=0.000 [51] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=518, eig=94.799, occ=0.000 [52] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=519, eig=94.831, occ=0.000 [53] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=522, eig=95.328, occ=0.000 [54] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=523, eig=95.328, occ=0.000 [55] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=525, eig=96.084, occ=0.000 [56] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=526, eig=96.103, occ=0.000 [57] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=527, eig=96.103, occ=0.000 [58] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=532, eig=96.396, occ=0.000 [59] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=533, eig=96.396, occ=0.000 [60] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=553, eig=98.448, occ=0.000 [61] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=554, eig=98.448, occ=0.000 [62] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=555, eig=98.448, occ=0.000 [63] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=561, eig=98.907, occ=0.000 [64] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=562, eig=98.907, occ=0.000 [65] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=563, eig=98.913, occ=0.000 [66] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=564, eig=98.913, occ=0.000 [67] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=565, eig=98.928, occ=0.000 [68] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=570, eig=99.702, occ=0.000 [69] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=571, eig=99.702, occ=0.000 [70] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=576, eig=99.944, occ=0.000 [71] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=579, eig=100.303, occ=0.000 [72] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=580, eig=100.303, occ=0.000 [73] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=581, eig=100.354, occ=0.000 [74] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=583, eig=100.496, occ=0.000 [75] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=584, eig=100.496, occ=0.000 [76] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=585, eig=100.501, occ=0.000 [77] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=590, eig=101.255, occ=0.000 [78] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=591, eig=101.277, occ=0.000 [79] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=592, eig=101.277, occ=0.000 [80] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=593, eig=101.482, occ=0.000 [81] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=594, eig=101.482, occ=0.000 [82] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=596, eig=101.627, occ=0.000 [83] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=597, eig=101.627, occ=0.000 [84] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=607, eig=102.349, occ=0.000 [85] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=608, eig=102.350, occ=0.000 [86] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=609, eig=102.350, occ=0.000 [87] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=610, eig=102.417, occ=0.000 [88] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=615, eig=103.586, occ=0.000 [89] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=621, eig=104.079, occ=0.000 [90] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=622, eig=104.290, occ=0.000 [91] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=623, eig=104.290, occ=0.000 [92] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=624, eig=104.479, occ=0.000 [93] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=625, eig=104.508, occ=0.000 [94] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=626, eig=104.508, occ=0.000 [95] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=627, eig=104.514, occ=0.000 [96] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=634, eig=106.013, occ=0.000 [97] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=636, eig=107.044, occ=0.000 [98] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=637, eig=107.044, occ=0.000 [99] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=638, eig=107.081, occ=0.000 [100] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=639, eig=107.158, occ=0.000 [101] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=641, eig=107.416, occ=0.000 [102] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=642, eig=107.416, occ=0.000 [103] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=643, eig=107.855, occ=0.000 [104] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=644, eig=107.909, occ=0.000 [105] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=645, eig=107.909, occ=0.000 [106] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=647, eig=108.438, occ=0.000 [107] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=648, eig=108.438, occ=0.000 [108] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=650, eig=108.968, occ=0.000 [109] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=651, eig=108.968, occ=0.000 [110] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=652, eig=109.299, occ=0.000 [111] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=653, eig=109.299, occ=0.000 [112] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=654, eig=109.388, occ=0.000 [113] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=655, eig=109.388, occ=0.000 [114] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=657, eig=109.526, occ=0.000 [115] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=658, eig=109.543, occ=0.000 [116] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=659, eig=109.543, occ=0.000 [117] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=662, eig=109.987, occ=0.000 [118] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=663, eig=110.316, occ=0.000 [119] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=664, eig=110.316, occ=0.000 [120] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=671, eig=110.816, occ=0.000 [121] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=672, eig=110.868, occ=0.000 [122] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=679, eig=111.647, occ=0.000 [123] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=680, eig=111.647, occ=0.000 [124] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=681, eig=111.784, occ=0.000 [125] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=682, eig=111.809, occ=0.000 [126] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=683, eig=111.809, occ=0.000 [127] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=684, eig=111.841, occ=0.000 [128] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=685, eig=112.231, occ=0.000 [129] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=686, eig=112.231, occ=0.000 [130] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=687, eig=112.262, occ=0.000 [131] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=688, eig=112.262, occ=0.000 [132] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=690, eig=112.570, occ=0.000 [133] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=691, eig=112.654, occ=0.000 [134] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=692, eig=112.654, occ=0.000 [135] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=693, eig=112.974, occ=0.000 [136] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=694, eig=112.974, occ=0.000 [137] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=696, eig=113.115, occ=0.000 [138] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=697, eig=113.115, occ=0.000 [139] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=698, eig=113.178, occ=0.000 [140] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=699, eig=113.183, occ=0.000 [141] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=700, eig=113.183, occ=0.000 [142] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=703, eig=113.608, occ=0.000 [143] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=704, eig=113.608, occ=0.000 [144] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=705, eig=113.977, occ=0.000 [145] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=706, eig=114.026, occ=0.000 [146] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=707, eig=114.026, occ=0.000 [147] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=708, eig=114.070, occ=0.000 [148] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=709, eig=114.070, occ=0.000 [149] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=710, eig=114.090, occ=0.000 [150] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=719, eig=114.664, occ=0.000 [151] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=720, eig=114.664, occ=0.000 [152] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=723, eig=114.890, occ=0.000 [153] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=724, eig=115.057, occ=0.000 [154] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=725, eig=115.087, occ=0.000 [155] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=726, eig=115.087, occ=0.000 [156] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=727, eig=115.442, occ=0.000 [157] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=728, eig=115.442, occ=0.000 [158] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=731, eig=115.516, occ=0.000 [159] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=732, eig=116.134, occ=0.000 [160] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=733, eig=116.134, occ=0.000 [161] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=740, eig=117.174, occ=0.000 [162] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=741, eig=117.174, occ=0.000 [163] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=742, eig=117.219, occ=0.000 [164] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=744, eig=117.557, occ=0.000 [165] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=757, eig=120.165, occ=0.000 [166] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=758, eig=120.915, occ=0.000 [167] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=759, eig=120.915, occ=0.000 [168] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=762, eig=121.670, occ=0.000 [169] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=763, eig=121.670, occ=0.000 [170] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=765, eig=122.149, occ=0.000 [171] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=768, eig=122.629, occ=0.000 [172] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=769, eig=122.839, occ=0.000 [173] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=775, eig=123.579, occ=0.000 [174] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=776, eig=123.842, occ=0.000 [175] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=777, eig=123.842, occ=0.000 [176] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=781, eig=124.936, occ=0.000 [177] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=782, eig=124.936, occ=0.000 [178] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=783, eig=125.085, occ=0.000 [179] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=784, eig=125.099, occ=0.000 [180] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=787, eig=125.518, occ=0.000 [181] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=788, eig=125.518, occ=0.000 [182] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=789, eig=125.623, occ=0.000 [183] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=792, eig=126.088, occ=0.000 [184] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=793, eig=126.364, occ=0.000 [185] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=794, eig=126.418, occ=0.000 [186] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=795, eig=126.418, occ=0.000 [187] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=796, eig=126.590, occ=0.000 [188] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=797, eig=126.887, occ=0.000 [189] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=798, eig=126.887, occ=0.000 [190] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=799, eig=127.136, occ=0.000 [191] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=800, eig=127.351, occ=0.000 [192] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=801, eig=127.351, occ=0.000 [193] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=802, eig=127.475, occ=0.000 [194] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=803, eig=127.475, occ=0.000 [195] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=804, eig=127.531, occ=0.000 [196] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=805, eig=127.567, occ=0.000 [197] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=807, eig=127.979, occ=0.000 [198] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=808, eig=127.979, occ=0.000 [199] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=809, eig=128.015, occ=0.000 [200] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=810, eig=128.015, occ=0.000 [201] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=811, eig=128.058, occ=0.000 [202] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=814, eig=128.459, occ=0.000 [203] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=815, eig=128.459, occ=0.000 [204] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=816, eig=128.473, occ=0.000 [205] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=817, eig=128.473, occ=0.000 [206] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=818, eig=128.617, occ=0.000 [207] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=819, eig=128.814, occ=0.000 [208] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=820, eig=128.814, occ=0.000 [209] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=821, eig=128.915, occ=0.000 [210] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=823, eig=129.390, occ=0.000 [211] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=824, eig=129.575, occ=0.000 [212] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=825, eig=129.575, occ=0.000 [213] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=826, eig=129.627, occ=0.000 [214] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=827, eig=129.784, occ=0.000 [215] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=828, eig=129.784, occ=0.000 [216] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=829, eig=129.814, occ=0.000 [217] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=830, eig=129.916, occ=0.000 [218] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=831, eig=129.916, occ=0.000 [219] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=832, eig=130.258, occ=0.000 [220] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=833, eig=130.258, occ=0.000 [221] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=834, eig=130.281, occ=0.000 [222] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=835, eig=130.318, occ=0.000 [223] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=836, eig=130.440, occ=0.000 [224] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=837, eig=130.623, occ=0.000 [225] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=838, eig=130.623, occ=0.000 [226] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=839, eig=130.661, occ=0.000 [227] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=840, eig=130.661, occ=0.000 [228] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=841, eig=130.756, occ=0.000 [229] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=842, eig=130.756, occ=0.000 [230] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=843, eig=130.770, occ=0.000 [231] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=844, eig=131.341, occ=0.000 [232] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=847, eig=131.789, occ=0.000 [233] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=848, eig=131.842, occ=0.000 [234] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=849, eig=131.842, occ=0.000 [235] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=854, eig=132.439, occ=0.000 [236] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=855, eig=132.479, occ=0.000 [237] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=856, eig=132.479, occ=0.000 [238] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=857, eig=132.671, occ=0.000 [239] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=860, eig=132.820, occ=0.000 [240] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=861, eig=132.820, occ=0.000 [241] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=862, eig=132.858, occ=0.000 [242] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=866, eig=133.028, occ=0.000 [243] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=867, eig=133.051, occ=0.000 [244] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=873, eig=133.686, occ=0.000 [245] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=874, eig=133.724, occ=0.000 [246] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=875, eig=133.724, occ=0.000 [247] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=876, eig=133.810, occ=0.000 [248] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=877, eig=133.810, occ=0.000 [249] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=878, eig=134.340, occ=0.000 [250] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=879, eig=134.340, occ=0.000 [251] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=880, eig=134.361, occ=0.000 [252] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=881, eig=134.707, occ=0.000 [253] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=882, eig=134.707, occ=0.000 [254] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=883, eig=134.890, occ=0.000 [255] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=884, eig=134.890, occ=0.000 [256] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=885, eig=135.142, occ=0.000 [257] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=886, eig=135.142, occ=0.000 [258] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=888, eig=135.220, occ=0.000 [259] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=891, eig=135.353, occ=0.000 [260] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=892, eig=135.353, occ=0.000 [261] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=893, eig=135.376, occ=0.000 [262] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=894, eig=135.460, occ=0.000 [263] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=896, eig=135.812, occ=0.000 [264] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=897, eig=135.812, occ=0.000 [265] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=898, eig=135.937, occ=0.000 [266] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=899, eig=136.331, occ=0.000 [267] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=900, eig=136.331, occ=0.000 [268] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=901, eig=136.448, occ=0.000 [269] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=902, eig=136.448, occ=0.000 [270] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=904, eig=136.677, occ=0.000 [271] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=905, eig=136.677, occ=0.000 [272] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=906, eig=136.893, occ=0.000 [273] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=907, eig=136.943, occ=0.000 [274] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=908, eig=136.943, occ=0.000 [275] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=909, eig=136.964, occ=0.000 [276] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=910, eig=136.977, occ=0.000 [277] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=911, eig=136.977, occ=0.000 [278] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=912, eig=137.174, occ=0.000 [279] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=913, eig=137.262, occ=0.000 [280] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=914, eig=137.262, occ=0.000 [281] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=916, eig=137.598, occ=0.000 [282] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=917, eig=137.894, occ=0.000 [283] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=918, eig=137.894, occ=0.000 [284] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=919, eig=138.145, occ=0.000 [285] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=920, eig=138.214, occ=0.000 [286] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=921, eig=138.214, occ=0.000 [287] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=922, eig=138.233, occ=0.000 [288] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=923, eig=138.233, occ=0.000 [289] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=927, eig=139.243, occ=0.000 [290] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=928, eig=139.243, occ=0.000 [291] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=929, eig=139.258, occ=0.000 [292] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=930, eig=139.383, occ=0.000 [293] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=931, eig=139.391, occ=0.000 [294] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=932, eig=139.440, occ=0.000 [295] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=933, eig=139.440, occ=0.000 [296] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=934, eig=139.726, occ=0.000 [297] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=935, eig=139.726, occ=0.000 [298] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=936, eig=139.914, occ=0.000 [299] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=937, eig=140.153, occ=0.000 [300] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=938, eig=140.153, occ=0.000 [301] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=939, eig=140.199, occ=0.000 [302] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=940, eig=140.267, occ=0.000 [303] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=941, eig=140.267, occ=0.000 [304] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=945, eig=140.920, occ=0.000 [305] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=946, eig=140.955, occ=0.000 [306] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=950, eig=141.750, occ=0.000 [307] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=951, eig=141.750, occ=0.000 [308] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=952, eig=141.791, occ=0.000 [309] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=953, eig=141.791, occ=0.000 [310] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=954, eig=142.291, occ=0.000 [311] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=955, eig=142.291, occ=0.000 [312] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=959, eig=143.010, occ=0.000 [313] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=960, eig=143.010, occ=0.000 [314] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=961, eig=143.029, occ=0.000 [315] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=962, eig=143.029, occ=0.000 [316] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=963, eig=143.040, occ=0.000 [317] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=964, eig=143.150, occ=0.000 [318] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=965, eig=143.316, occ=0.000 [319] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=969, eig=144.039, occ=0.000 [320] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=970, eig=144.047, occ=0.000 [321] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=971, eig=144.303, occ=0.000 [322] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=972, eig=144.303, occ=0.000 [323] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=973, eig=144.549, occ=0.000 [324] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=974, eig=144.549, occ=0.000 [325] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=976, eig=144.814, occ=0.000 [326] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=977, eig=144.826, occ=0.000 [327] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=978, eig=144.826, occ=0.000 [328] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=979, eig=144.930, occ=0.000 [329] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=980, eig=144.930, occ=0.000 [330] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=981, eig=144.984, occ=0.000 [331] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=985, eig=145.221, occ=0.000 [332] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=986, eig=145.387, occ=0.000 [333] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=987, eig=145.387, occ=0.000 [334] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=988, eig=145.974, occ=0.000 [335] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=989, eig=146.006, occ=0.000 [336] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=990, eig=146.006, occ=0.000 [337] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=991, eig=146.224, occ=0.000 [338] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=992, eig=146.224, occ=0.000 [339] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=997, eig=146.737, occ=0.000 [340] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=998, eig=146.769, occ=0.000 [341] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=999, eig=146.769, occ=0.000 [342] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1000, eig=147.189, occ=0.000 [343] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1001, eig=147.191, occ=0.000 [344] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1002, eig=147.191, occ=0.000 [345] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1004, eig=147.757, occ=0.000 [346] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1005, eig=147.776, occ=0.000 [347] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1006, eig=147.776, occ=0.000 [348] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1008, eig=148.046, occ=0.000 [349] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1009, eig=148.046, occ=0.000 [350] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1010, eig=148.202, occ=0.000 [351] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1011, eig=148.236, occ=0.000 [352] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1012, eig=148.236, occ=0.000 [353] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1016, eig=148.511, occ=0.000 [354] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1017, eig=148.511, occ=0.000 [355] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1018, eig=148.537, occ=0.000 [356] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1019, eig=148.701, occ=0.000 [357] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1020, eig=148.701, occ=0.000 [358] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1021, eig=148.748, occ=0.000 [359] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1022, eig=149.047, occ=0.000 [360] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1023, eig=149.047, occ=0.000 [361] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1024, eig=149.510, occ=0.000 [362] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1025, eig=149.510, occ=0.000 [363] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1026, eig=149.734, occ=0.000 [364] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1027, eig=150.408, occ=0.000 [365] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1028, eig=150.408, occ=0.000 [366] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1029, eig=150.420, occ=0.000 [367] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1030, eig=150.488, occ=0.000 [368] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1031, eig=150.489, occ=0.000 [369] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1032, eig=150.489, occ=0.000 [370] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1033, eig=150.669, occ=0.000 [371] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1036, eig=150.871, occ=0.000 [372] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1037, eig=150.871, occ=0.000 [373] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1038, eig=150.933, occ=0.000 [374] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1039, eig=151.211, occ=0.000 [375] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1041, eig=151.472, occ=0.000 [376] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1042, eig=151.472, occ=0.000 [377] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1043, eig=151.625, occ=0.000 [378] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1044, eig=151.625, occ=0.000 [379] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1048, eig=152.371, occ=0.000 [380] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1049, eig=152.371, occ=0.000 [381] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1050, eig=152.416, occ=0.000 [382] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1051, eig=152.436, occ=0.000 [383] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1052, eig=152.656, occ=0.000 [384] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1053, eig=152.656, occ=0.000 [385] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1054, eig=152.821, occ=0.000 [386] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1055, eig=152.821, occ=0.000 [387] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1056, eig=153.153, occ=0.000 [388] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1057, eig=153.355, occ=0.000 [389] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1058, eig=153.505, occ=0.000 [390] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1059, eig=153.801, occ=0.000 [391] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1060, eig=153.801, occ=0.000 [392] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1061, eig=153.871, occ=0.000 [393] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1062, eig=153.871, occ=0.000 [394] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1065, eig=154.385, occ=0.000 [395] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1067, eig=154.824, occ=0.000 [396] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1068, eig=154.824, occ=0.000 [397] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1069, eig=155.046, occ=0.000 [398] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1072, eig=155.508, occ=0.000 [399] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1073, eig=155.508, occ=0.000 [400] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1074, eig=155.693, occ=0.000 [401] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1075, eig=155.973, occ=0.000 [402] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1076, eig=155.973, occ=0.000 [403] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1077, eig=155.985, occ=0.000 [404] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1078, eig=156.009, occ=0.000 [405] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1079, eig=156.009, occ=0.000 [406] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1081, eig=156.336, occ=0.000 [407] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1082, eig=156.336, occ=0.000 [408] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1083, eig=156.339, occ=0.000 [409] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1084, eig=156.650, occ=0.000 [410] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1085, eig=156.650, occ=0.000 [411] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1086, eig=156.667, occ=0.000 [412] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1087, eig=156.667, occ=0.000 [413] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1088, eig=156.817, occ=0.000 [414] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1089, eig=157.033, occ=0.000 [415] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1090, eig=157.033, occ=0.000 [416] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1091, eig=157.139, occ=0.000 [417] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1092, eig=157.249, occ=0.000 [418] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1093, eig=157.292, occ=0.000 [419] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1094, eig=157.292, occ=0.000 [420] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1095, eig=157.306, occ=0.000 [421] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1096, eig=157.313, occ=0.000 [422] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1097, eig=157.313, occ=0.000 [423] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1098, eig=157.321, occ=0.000 [424] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1099, eig=157.542, occ=0.000 [425] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1100, eig=157.616, occ=0.000 [426] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1101, eig=157.616, occ=0.000 [427] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1102, eig=157.840, occ=0.000 [428] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1103, eig=157.868, occ=0.000 [429] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1104, eig=157.868, occ=0.000 [430] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1105, eig=157.871, occ=0.000 [431] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1106, eig=158.146, occ=0.000 [432] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1107, eig=158.146, occ=0.000 [433] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1108, eig=158.178, occ=0.000 [434] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1109, eig=158.178, occ=0.000 [435] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1110, eig=158.183, occ=0.000 [436] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1111, eig=158.252, occ=0.000 [437] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1112, eig=158.252, occ=0.000 [438] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1113, eig=158.526, occ=0.000 [439] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1114, eig=158.526, occ=0.000 [440] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1117, eig=158.755, occ=0.000 [441] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1118, eig=158.755, occ=0.000 [442] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1119, eig=158.821, occ=0.000 [443] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1120, eig=158.821, occ=0.000 [444] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1121, eig=158.865, occ=0.000 [445] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1123, eig=159.325, occ=0.000 [446] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1124, eig=159.354, occ=0.000 [447] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1125, eig=159.354, occ=0.000 [448] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1127, eig=159.522, occ=0.000 [449] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1128, eig=159.857, occ=0.000 [450] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1129, eig=159.857, occ=0.000 [451] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1130, eig=159.888, occ=0.000 [452] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1131, eig=159.888, occ=0.000 [453] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1132, eig=159.973, occ=0.000 [454] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1133, eig=160.071, occ=0.000 [455] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1134, eig=160.071, occ=0.000 [456] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1135, eig=160.149, occ=0.000 [457] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1136, eig=160.159, occ=0.000 [458] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1137, eig=160.159, occ=0.000 [459] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1138, eig=160.374, occ=0.000 [460] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1139, eig=160.430, occ=0.000 [461] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1140, eig=160.430, occ=0.000 [462] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1141, eig=160.730, occ=0.000 [463] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1142, eig=160.760, occ=0.000 [464] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1143, eig=160.760, occ=0.000 [465] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1144, eig=160.776, occ=0.000 [466] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1145, eig=160.837, occ=0.000 [467] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1146, eig=160.837, occ=0.000 [468] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1147, eig=160.943, occ=0.000 [469] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1148, eig=160.953, occ=0.000 [470] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1149, eig=160.953, occ=0.000 [471] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1150, eig=161.056, occ=0.000 [472] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1151, eig=161.056, occ=0.000 [473] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1153, eig=161.318, occ=0.000 [474] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1154, eig=161.454, occ=0.000 [475] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1155, eig=161.500, occ=0.000 [476] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1156, eig=161.500, occ=0.000 [477] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1157, eig=161.530, occ=0.000 [478] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1158, eig=161.530, occ=0.000 [479] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1159, eig=161.599, occ=0.000 [480] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1160, eig=161.615, occ=0.000 [481] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1161, eig=161.615, occ=0.000 [482] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1162, eig=161.734, occ=0.000 [483] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1163, eig=161.972, occ=0.000 [484] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1164, eig=161.972, occ=0.000 [485] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1166, eig=162.490, occ=0.000 [486] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1167, eig=162.490, occ=0.000 [487] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1170, eig=162.726, occ=0.000 [488] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1171, eig=162.824, occ=0.000 [489] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1172, eig=162.824, occ=0.000 [490] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1173, eig=162.927, occ=0.000 [491] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1174, eig=162.927, occ=0.000 [492] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1175, eig=162.960, occ=0.000 [493] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1176, eig=163.072, occ=0.000 [494] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1177, eig=163.299, occ=0.000 [495] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1178, eig=163.299, occ=0.000 [496] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1179, eig=163.660, occ=0.000 [497] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1180, eig=163.668, occ=0.000 [498] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1181, eig=163.674, occ=0.000 [499] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1182, eig=163.674, occ=0.000 [500] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1183, eig=163.737, occ=0.000 [501] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1184, eig=163.737, occ=0.000 [502] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1185, eig=163.772, occ=0.000 [503] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1186, eig=163.799, occ=0.000 [504] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1187, eig=163.799, occ=0.000 [505] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1188, eig=163.905, occ=0.000 [506] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1189, eig=163.905, occ=0.000 [507] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1190, eig=164.089, occ=0.000 [508] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1191, eig=164.275, occ=0.000 [509] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1192, eig=164.275, occ=0.000 [510] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1193, eig=164.442, occ=0.000 [511] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1194, eig=164.534, occ=0.000 [512] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1195, eig=164.534, occ=0.000 [513] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1196, eig=164.630, occ=0.000 [514] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1197, eig=164.641, occ=0.000 [515] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1198, eig=164.767, occ=0.000 [516] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1199, eig=164.767, occ=0.000 [517] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1200, eig=164.793, occ=0.000 [518] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1201, eig=164.793, occ=0.000 [519] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1202, eig=164.825, occ=0.000 [520] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1205, eig=165.576, occ=0.000 [521] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1206, eig=165.576, occ=0.000 [522] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1207, eig=165.599, occ=0.000 [523] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1208, eig=165.619, occ=0.000 [524] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1209, eig=165.704, occ=0.000 [525] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1210, eig=165.704, occ=0.000 [526] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1211, eig=166.240, occ=0.000 [527] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1212, eig=166.508, occ=0.000 [528] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1213, eig=166.641, occ=0.000 [529] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1214, eig=166.730, occ=0.000 [530] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1215, eig=166.730, occ=0.000 [531] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1216, eig=166.744, occ=0.000 [532] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1217, eig=166.744, occ=0.000 [533] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1218, eig=167.094, occ=0.000 [534] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1219, eig=167.265, occ=0.000 [535] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1220, eig=167.277, occ=0.000 [536] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1221, eig=167.277, occ=0.000 [537] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1222, eig=167.594, occ=0.000 [538] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1223, eig=167.635, occ=0.000 [539] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1224, eig=167.635, occ=0.000 [540] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1227, eig=167.871, occ=0.000 [541] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1228, eig=167.871, occ=0.000 [542] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1229, eig=167.931, occ=0.000 [543] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1230, eig=168.160, occ=0.000 [544] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1233, eig=168.349, occ=0.000 [545] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1234, eig=168.700, occ=0.000 [546] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1235, eig=168.700, occ=0.000 [547] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1236, eig=168.939, occ=0.000 [548] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1237, eig=169.346, occ=0.000 [549] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1238, eig=169.346, occ=0.000 [550] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1239, eig=169.556, occ=0.000 [551] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1240, eig=169.556, occ=0.000 [552] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1241, eig=169.571, occ=0.000 [553] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1242, eig=170.060, occ=0.000 [554] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1243, eig=170.060, occ=0.000 [555] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1244, eig=170.340, occ=0.000 [556] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1245, eig=170.436, occ=0.000 [557] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1246, eig=170.436, occ=0.000 [558] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1248, eig=170.628, occ=0.000 [559] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1249, eig=170.628, occ=0.000 [560] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1250, eig=170.797, occ=0.000 [561] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1251, eig=170.971, occ=0.000 [562] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1252, eig=170.971, occ=0.000 [563] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1253, eig=171.405, occ=0.000 [564] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1254, eig=171.405, occ=0.000 [565] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1255, eig=171.414, occ=0.000 [566] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1256, eig=171.460, occ=0.000 [567] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1258, eig=171.863, occ=0.000 [568] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1259, eig=171.863, occ=0.000 [569] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1260, eig=171.866, occ=0.000 [570] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1261, eig=171.866, occ=0.000 [571] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1262, eig=171.890, occ=0.000 [572] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1263, eig=171.890, occ=0.000 [573] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1264, eig=171.994, occ=0.000 [574] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1265, eig=171.994, occ=0.000 [575] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1266, eig=171.996, occ=0.000 [576] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1267, eig=172.111, occ=0.000 [577] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1268, eig=172.524, occ=0.000 [578] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1270, eig=172.913, occ=0.000 [579] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1271, eig=173.006, occ=0.000 [580] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1272, eig=173.177, occ=0.000 [581] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1273, eig=173.177, occ=0.000 [582] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1274, eig=173.202, occ=0.000 [583] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1275, eig=173.202, occ=0.000 [584] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1276, eig=173.276, occ=0.000 [585] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1277, eig=173.276, occ=0.000 [586] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1278, eig=173.413, occ=0.000 [587] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1279, eig=173.413, occ=0.000 [588] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1280, eig=173.426, occ=0.000 [589] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1281, eig=173.505, occ=0.000 [590] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1282, eig=173.563, occ=0.000 [591] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1283, eig=173.563, occ=0.000 [592] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1284, eig=173.686, occ=0.000 [593] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1285, eig=173.722, occ=0.000 [594] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1286, eig=173.902, occ=0.000 [595] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1287, eig=173.902, occ=0.000 [596] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1288, eig=174.117, occ=0.000 [597] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1289, eig=174.324, occ=0.000 [598] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1290, eig=174.324, occ=0.000 [599] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1291, eig=174.791, occ=0.000 [600] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1292, eig=174.791, occ=0.000 [601] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1293, eig=174.971, occ=0.000 [602] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1294, eig=174.971, occ=0.000 [603] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1295, eig=174.994, occ=0.000 [604] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1296, eig=175.125, occ=0.000 [605] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1297, eig=175.125, occ=0.000 [606] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1302, eig=175.658, occ=0.000 [607] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1303, eig=175.658, occ=0.000 [608] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1304, eig=175.660, occ=0.000 [609] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1305, eig=175.793, occ=0.000 [610] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1306, eig=175.793, occ=0.000 [611] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1307, eig=175.794, occ=0.000 [612] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1308, eig=175.796, occ=0.000 [613] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1309, eig=175.796, occ=0.000 [614] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1310, eig=175.914, occ=0.000 [615] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1313, eig=176.122, occ=0.000 [616] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1316, eig=176.527, occ=0.000 [617] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1317, eig=176.697, occ=0.000 [618] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1318, eig=176.697, occ=0.000 [619] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1319, eig=176.889, occ=0.000 [620] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1320, eig=176.889, occ=0.000 [621] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1321, eig=176.975, occ=0.000 [622] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1322, eig=176.999, occ=0.000 [623] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1323, eig=177.163, occ=0.000 [624] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1324, eig=177.163, occ=0.000 [625] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1325, eig=177.172, occ=0.000 [626] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1326, eig=177.172, occ=0.000 [627] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1327, eig=177.226, occ=0.000 [628] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1328, eig=177.387, occ=0.000 [629] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1329, eig=177.387, occ=0.000 [630] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1330, eig=177.566, occ=0.000 [631] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1331, eig=177.566, occ=0.000 [632] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1332, eig=177.708, occ=0.000 [633] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1333, eig=177.708, occ=0.000 [634] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1334, eig=177.824, occ=0.000 [635] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1335, eig=177.884, occ=0.000 [636] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1336, eig=178.216, occ=0.000 [637] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1337, eig=178.216, occ=0.000 [638] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1338, eig=178.233, occ=0.000 [639] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1339, eig=178.352, occ=0.000 [640] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1340, eig=178.352, occ=0.000 [641] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1341, eig=178.513, occ=0.000 [642] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1342, eig=178.715, occ=0.000 [643] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1343, eig=178.715, occ=0.000 [644] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1344, eig=178.844, occ=0.000 [645] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1345, eig=178.844, occ=0.000 [646] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1346, eig=178.849, occ=0.000 [647] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1347, eig=179.063, occ=0.000 [648] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1348, eig=179.113, occ=0.000 [649] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1349, eig=179.113, occ=0.000 [650] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1350, eig=179.114, occ=0.000 [651] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1351, eig=179.407, occ=0.000 [652] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1354, eig=180.113, occ=0.000 [653] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1356, eig=180.477, occ=0.000 [654] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1357, eig=180.477, occ=0.000 [655] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1358, eig=180.485, occ=0.000 [656] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1359, eig=180.485, occ=0.000 [657] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1360, eig=180.675, occ=0.000 [658] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1361, eig=180.747, occ=0.000 [659] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1362, eig=180.747, occ=0.000 [660] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1363, eig=180.758, occ=0.000 [661] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1364, eig=180.775, occ=0.000 [662] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1366, eig=181.458, occ=0.000 [663] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1367, eig=181.458, occ=0.000 [664] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1368, eig=182.022, occ=0.000 [665] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1369, eig=182.022, occ=0.000 [666] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1370, eig=182.563, occ=0.000 [667] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1371, eig=182.563, occ=0.000 [668] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1372, eig=182.964, occ=0.000 [669] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1373, eig=182.964, occ=0.000 [670] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1374, eig=182.988, occ=0.000 [671] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1375, eig=183.006, occ=0.000 [672] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1376, eig=183.006, occ=0.000 [673] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1377, eig=183.056, occ=0.000 [674] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1378, eig=183.442, occ=0.000 [675] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1379, eig=183.797, occ=0.000 [676] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1380, eig=183.797, occ=0.000 [677] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1381, eig=184.201, occ=0.000 [678] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1382, eig=184.201, occ=0.000 [679] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1383, eig=184.248, occ=0.000 [680] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1384, eig=184.540, occ=0.000 [681] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1385, eig=184.781, occ=0.000 [682] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1388, eig=185.239, occ=0.000
Out[12]:
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(show=False)
In [14]:
fig = report.plot_etotal_vs_ecut(inv_ecut=True, show=False)
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"), show=False)
Reference data: DeltaFactorEntry(symbol='Cs', v0=117.08, b0=0.012370671087500618, b1=2.14, xc=PBE)
Convergence of $\Delta v_0$, $\Delta b_0$, and $\Delta b_1$ (deltafactor tests)¶
In [16]:
# Absolute difference with respect to Wien2k results.
fig = report.plot_deltafactor_convergence(xc=pseudo.xc, what=("-dfact_meV", "-dfactprime_meV"), show=False)
Reference data: DeltaFactorEntry(symbol='Cs', v0=117.08, b0=0.012370671087500618, b1=2.14, xc=PBE)
Delta-gauge EOS for the different cutoff energies¶
In [17]:
fig = report.plot_deltafactor_eos(show=False)
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 [18]:
fig = report.plot_gbrv_convergence(show=False)
Convergence of the phonon frequencies at $\Gamma$¶
The calculation is performed with the Wien2k relaxed parameters obtained from the deltafactor CIF files.
In [19]:
fig = report.plot_phonon_convergence(show=False)
GBRV EOS for the FCC structure¶
In [20]:
fig = report.plot_gbrv_eos(struct_type="fcc", show=False)
GBRV EOS for the BCC structure¶
In [21]:
fig = report.plot_gbrv_eos(struct_type="bcc", show=False)
