PseudoDojo notebook for Cs-sp¶
In [1]:
from __future__ import print_function, division, unicode_literals
#import seaborn
%matplotlib inline
In [2]:
from IPython.display import HTML
HTML('''
<style>
body {
background-image: url('http://www.pseudo-dojo.org/img/pw_maze_white.png');
}
</style>
<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/setten_stack/pseudo_dojo/pseudo_dojo/pseudos/website/nc-sr-04_pbe_standard/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 1.9 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 [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()
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 [7]:
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 [8]:
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 [9]:
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 [10]:
fig = plotter.plot_densities()
Local potential and $l$-dependent potentials¶
In [11]:
fig = plotter.plot_potentials()
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 672 dispersionless states [0] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=0, eig=-22.484, 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=236, eig=51.838, occ=0.000 [9] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=237, eig=51.838, occ=0.000 [10] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=238, eig=51.874, occ=0.000 [11] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=253, eig=54.107, occ=0.000 [12] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=254, eig=54.107, occ=0.000 [13] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=290, eig=62.806, occ=0.000 [14] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=291, eig=62.806, occ=0.000 [15] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=330, eig=67.213, occ=0.000 [16] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=349, eig=68.991, occ=0.000 [17] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=350, eig=68.991, occ=0.000 [18] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=362, eig=70.789, occ=0.000 [19] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=381, eig=74.081, occ=0.000 [20] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=387, eig=74.996, occ=0.000 [21] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=388, eig=74.996, occ=0.000 [22] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=399, eig=76.425, occ=0.000 [23] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=400, eig=76.425, occ=0.000 [24] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=401, eig=76.454, occ=0.000 [25] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=421, eig=78.971, occ=0.000 [26] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=422, eig=78.971, occ=0.000 [27] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=433, eig=80.051, occ=0.000 [28] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=434, eig=80.051, occ=0.000 [29] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=438, eig=80.403, occ=0.000 [30] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=439, eig=80.403, occ=0.000 [31] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=449, eig=81.712, occ=0.000 [32] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=452, eig=82.708, occ=0.000 [33] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=456, eig=82.975, occ=0.000 [34] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=457, eig=82.975, occ=0.000 [35] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=464, eig=84.122, occ=0.000 [36] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=465, eig=84.122, occ=0.000 [37] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=477, eig=88.708, occ=0.000 [38] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=479, eig=89.070, occ=0.000 [39] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=480, eig=89.070, occ=0.000 [40] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=493, eig=91.382, occ=0.000 [41] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=494, eig=91.382, occ=0.000 [42] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=495, eig=91.456, occ=0.000 [43] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=496, eig=91.456, occ=0.000 [44] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=499, eig=92.298, occ=0.000 [45] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=500, eig=92.298, occ=0.000 [46] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=512, eig=93.953, occ=0.000 [47] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=513, eig=93.953, occ=0.000 [48] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=519, eig=94.770, occ=0.000 [49] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=525, eig=96.079, occ=0.000 [50] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=526, eig=96.095, occ=0.000 [51] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=527, eig=96.095, occ=0.000 [52] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=534, eig=96.450, occ=0.000 [53] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=535, eig=96.450, occ=0.000 [54] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=536, eig=96.492, occ=0.000 [55] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=537, eig=96.756, occ=0.000 [56] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=538, eig=96.762, occ=0.000 [57] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=539, eig=96.762, occ=0.000 [58] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=540, eig=96.768, occ=0.000 [59] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=552, eig=98.073, occ=0.000 [60] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=553, eig=98.073, occ=0.000 [61] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=556, eig=98.676, occ=0.000 [62] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=557, eig=98.690, occ=0.000 [63] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=558, eig=98.690, occ=0.000 [64] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=562, eig=98.893, occ=0.000 [65] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=563, eig=98.893, occ=0.000 [66] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=564, eig=98.911, occ=0.000 [67] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=565, eig=98.911, occ=0.000 [68] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=566, eig=98.927, occ=0.000 [69] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=567, eig=98.980, occ=0.000 [70] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=568, eig=98.997, occ=0.000 [71] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=569, eig=99.548, occ=0.000 [72] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=570, eig=99.632, occ=0.000 [73] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=575, eig=99.888, occ=0.000 [74] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=576, eig=99.888, occ=0.000 [75] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=577, eig=99.904, occ=0.000 [76] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=581, eig=100.268, occ=0.000 [77] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=582, eig=100.268, occ=0.000 [78] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=583, eig=100.333, occ=0.000 [79] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=584, eig=100.438, occ=0.000 [80] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=585, eig=100.451, occ=0.000 [81] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=586, eig=100.451, occ=0.000 [82] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=593, eig=101.474, occ=0.000 [83] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=594, eig=101.474, occ=0.000 [84] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=598, eig=101.688, occ=0.000 [85] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=599, eig=101.688, occ=0.000 [86] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=600, eig=101.691, occ=0.000 [87] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=601, eig=101.691, occ=0.000 [88] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=603, eig=101.809, occ=0.000 [89] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=609, eig=102.344, occ=0.000 [90] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=610, eig=102.344, occ=0.000 [91] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=616, eig=103.585, occ=0.000 [92] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=617, eig=103.585, occ=0.000 [93] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=618, eig=103.828, occ=0.000 [94] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=621, eig=104.079, occ=0.000 [95] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=622, eig=104.288, occ=0.000 [96] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=623, eig=104.288, occ=0.000 [97] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=632, eig=105.951, occ=0.000 [98] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=633, eig=105.962, occ=0.000 [99] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=634, eig=105.962, occ=0.000 [100] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=636, eig=106.824, occ=0.000 [101] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=640, eig=107.277, occ=0.000 [102] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=641, eig=107.367, occ=0.000 [103] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=642, eig=107.367, occ=0.000 [104] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=650, eig=108.947, occ=0.000 [105] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=651, eig=108.947, occ=0.000 [106] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=654, eig=109.373, occ=0.000 [107] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=655, eig=109.376, occ=0.000 [108] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=656, eig=109.376, occ=0.000 [109] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=657, eig=109.489, occ=0.000 [110] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=662, eig=109.987, occ=0.000 [111] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=663, eig=110.284, occ=0.000 [112] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=664, eig=110.284, occ=0.000 [113] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=666, eig=110.417, occ=0.000 [114] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=672, eig=110.791, occ=0.000 [115] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=679, eig=111.632, occ=0.000 [116] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=680, eig=111.632, occ=0.000 [117] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=681, eig=111.762, occ=0.000 [118] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=682, eig=111.802, occ=0.000 [119] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=683, eig=111.802, occ=0.000 [120] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=684, eig=111.802, occ=0.000 [121] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=687, eig=112.221, occ=0.000 [122] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=688, eig=112.221, occ=0.000 [123] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=690, eig=112.517, occ=0.000 [124] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=693, eig=112.956, occ=0.000 [125] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=694, eig=112.956, occ=0.000 [126] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=695, eig=113.088, occ=0.000 [127] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=696, eig=113.111, occ=0.000 [128] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=697, eig=113.111, occ=0.000 [129] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=698, eig=113.170, occ=0.000 [130] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=701, eig=113.260, occ=0.000 [131] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=705, eig=113.968, occ=0.000 [132] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=706, eig=114.009, occ=0.000 [133] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=707, eig=114.009, occ=0.000 [134] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=708, eig=114.025, occ=0.000 [135] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=709, eig=114.025, occ=0.000 [136] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=710, eig=114.086, occ=0.000 [137] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=711, eig=114.106, occ=0.000 [138] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=712, eig=114.180, occ=0.000 [139] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=719, eig=114.630, occ=0.000 [140] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=720, eig=114.630, occ=0.000 [141] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=725, eig=115.053, occ=0.000 [142] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=726, eig=115.053, occ=0.000 [143] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=727, eig=115.436, occ=0.000 [144] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=728, eig=115.436, occ=0.000 [145] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=729, eig=115.506, occ=0.000 [146] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=730, eig=115.506, occ=0.000 [147] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=731, eig=115.515, occ=0.000 [148] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=732, eig=116.124, occ=0.000 [149] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=733, eig=116.124, occ=0.000 [150] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=736, eig=116.449, occ=0.000 [151] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=737, eig=116.449, occ=0.000 [152] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=740, eig=117.133, occ=0.000 [153] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=741, eig=117.133, occ=0.000 [154] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=743, eig=117.520, occ=0.000 [155] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=744, eig=117.543, occ=0.000 [156] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=745, eig=118.296, occ=0.000 [157] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=746, eig=118.296, occ=0.000 [158] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=749, eig=118.550, occ=0.000 [159] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=757, eig=120.165, occ=0.000 [160] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=758, eig=120.906, occ=0.000 [161] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=759, eig=120.906, occ=0.000 [162] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=760, eig=121.109, occ=0.000 [163] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=761, eig=121.109, occ=0.000 [164] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=762, eig=121.642, occ=0.000 [165] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=763, eig=121.642, occ=0.000 [166] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=764, eig=121.658, occ=0.000 [167] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=765, eig=122.129, occ=0.000 [168] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=766, eig=122.205, occ=0.000 [169] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=767, eig=122.205, occ=0.000 [170] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=775, eig=123.506, occ=0.000 [171] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=776, eig=123.831, occ=0.000 [172] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=777, eig=123.831, occ=0.000 [173] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=781, eig=124.933, occ=0.000 [174] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=782, eig=124.933, occ=0.000 [175] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=783, eig=125.084, occ=0.000 [176] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=784, eig=125.097, occ=0.000 [177] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=785, eig=125.195, occ=0.000 [178] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=786, eig=125.195, occ=0.000 [179] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=787, eig=125.474, occ=0.000 [180] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=788, eig=125.474, occ=0.000 [181] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=789, eig=125.493, occ=0.000 [182] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=790, eig=125.645, occ=0.000 [183] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=791, eig=125.645, occ=0.000 [184] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=793, eig=126.232, occ=0.000 [185] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=794, eig=126.400, occ=0.000 [186] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=795, eig=126.400, occ=0.000 [187] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=796, eig=126.513, occ=0.000 [188] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=797, eig=126.878, occ=0.000 [189] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=798, eig=126.878, occ=0.000 [190] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=799, eig=127.118, occ=0.000 [191] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=800, eig=127.314, occ=0.000 [192] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=801, eig=127.314, occ=0.000 [193] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=802, eig=127.368, occ=0.000 [194] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=803, eig=127.414, occ=0.000 [195] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=804, eig=127.414, occ=0.000 [196] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=805, eig=127.451, occ=0.000 [197] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=813, eig=128.335, occ=0.000 [198] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=814, eig=128.335, occ=0.000 [199] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=817, eig=128.438, occ=0.000 [200] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=818, eig=128.438, occ=0.000 [201] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=821, eig=128.901, occ=0.000 [202] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=823, eig=129.362, occ=0.000 [203] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=825, eig=129.532, occ=0.000 [204] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=826, eig=129.555, occ=0.000 [205] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=827, eig=129.555, occ=0.000 [206] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=830, eig=129.891, occ=0.000 [207] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=831, eig=129.891, occ=0.000 [208] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=832, eig=130.235, occ=0.000 [209] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=833, eig=130.235, occ=0.000 [210] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=834, eig=130.280, occ=0.000 [211] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=835, eig=130.293, occ=0.000 [212] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=837, eig=130.585, occ=0.000 [213] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=838, eig=130.585, occ=0.000 [214] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=839, eig=130.633, occ=0.000 [215] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=840, eig=130.633, occ=0.000 [216] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=841, eig=130.733, occ=0.000 [217] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=842, eig=130.752, occ=0.000 [218] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=843, eig=130.752, occ=0.000 [219] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=844, eig=131.338, occ=0.000 [220] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=849, eig=131.785, occ=0.000 [221] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=850, eig=132.033, occ=0.000 [222] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=852, eig=132.330, occ=0.000 [223] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=853, eig=132.330, occ=0.000 [224] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=855, eig=132.453, occ=0.000 [225] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=856, eig=132.453, occ=0.000 [226] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=857, eig=132.601, occ=0.000 [227] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=858, eig=132.697, occ=0.000 [228] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=859, eig=132.697, occ=0.000 [229] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=860, eig=132.804, occ=0.000 [230] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=861, eig=132.804, occ=0.000 [231] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=862, eig=132.828, occ=0.000 [232] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=863, eig=132.920, occ=0.000 [233] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=864, eig=132.920, occ=0.000 [234] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=866, eig=132.932, occ=0.000 [235] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=867, eig=133.013, occ=0.000 [236] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=868, eig=133.285, occ=0.000 [237] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=869, eig=133.285, occ=0.000 [238] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=870, eig=133.461, occ=0.000 [239] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=873, eig=133.685, occ=0.000 [240] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=876, eig=133.798, occ=0.000 [241] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=877, eig=133.798, occ=0.000 [242] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=878, eig=134.316, occ=0.000 [243] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=879, eig=134.316, occ=0.000 [244] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=880, eig=134.344, occ=0.000 [245] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=881, eig=134.614, occ=0.000 [246] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=882, eig=134.614, occ=0.000 [247] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=887, eig=135.188, occ=0.000 [248] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=888, eig=135.208, occ=0.000 [249] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=892, eig=135.351, occ=0.000 [250] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=893, eig=135.351, occ=0.000 [251] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=894, eig=135.411, occ=0.000 [252] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=895, eig=135.432, occ=0.000 [253] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=896, eig=135.693, occ=0.000 [254] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=897, eig=135.693, occ=0.000 [255] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=898, eig=135.804, occ=0.000 [256] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=899, eig=136.323, occ=0.000 [257] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=900, eig=136.323, occ=0.000 [258] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=901, eig=136.388, occ=0.000 [259] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=902, eig=136.388, occ=0.000 [260] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=903, eig=136.506, occ=0.000 [261] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=906, eig=136.878, occ=0.000 [262] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=907, eig=136.895, occ=0.000 [263] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=908, eig=136.930, occ=0.000 [264] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=909, eig=136.930, occ=0.000 [265] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=910, eig=136.969, occ=0.000 [266] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=911, eig=136.969, occ=0.000 [267] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=912, eig=137.123, occ=0.000 [268] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=913, eig=137.209, occ=0.000 [269] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=914, eig=137.209, occ=0.000 [270] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=916, eig=137.592, occ=0.000 [271] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=919, eig=138.092, occ=0.000 [272] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=920, eig=138.121, occ=0.000 [273] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=921, eig=138.121, occ=0.000 [274] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=922, eig=138.170, occ=0.000 [275] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=923, eig=138.170, occ=0.000 [276] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=926, eig=139.076, occ=0.000 [277] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=927, eig=139.240, occ=0.000 [278] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=928, eig=139.240, occ=0.000 [279] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=929, eig=139.257, occ=0.000 [280] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=930, eig=139.265, occ=0.000 [281] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=931, eig=139.377, occ=0.000 [282] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=932, eig=139.439, occ=0.000 [283] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=933, eig=139.439, occ=0.000 [284] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=934, eig=139.615, occ=0.000 [285] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=935, eig=139.615, occ=0.000 [286] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=936, eig=139.704, occ=0.000 [287] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=937, eig=140.052, occ=0.000 [288] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=938, eig=140.150, occ=0.000 [289] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=939, eig=140.150, occ=0.000 [290] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=940, eig=140.214, occ=0.000 [291] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=941, eig=140.214, occ=0.000 [292] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=943, eig=140.544, occ=0.000 [293] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=944, eig=140.544, occ=0.000 [294] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=945, eig=140.705, occ=0.000 [295] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=946, eig=140.819, occ=0.000 [296] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=947, eig=141.029, occ=0.000 [297] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=948, eig=141.029, occ=0.000 [298] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=952, eig=141.695, occ=0.000 [299] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=953, eig=141.695, occ=0.000 [300] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=957, eig=142.770, occ=0.000 [301] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=958, eig=142.770, occ=0.000 [302] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=960, eig=142.926, occ=0.000 [303] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=961, eig=142.926, occ=0.000 [304] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=962, eig=143.028, occ=0.000 [305] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=963, eig=143.028, occ=0.000 [306] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=964, eig=143.038, occ=0.000 [307] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=965, eig=143.315, occ=0.000 [308] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=969, eig=143.979, occ=0.000 [309] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=970, eig=144.046, occ=0.000 [310] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=971, eig=144.220, occ=0.000 [311] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=972, eig=144.220, occ=0.000 [312] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=973, eig=144.456, occ=0.000 [313] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=974, eig=144.456, occ=0.000 [314] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=975, eig=144.570, occ=0.000 [315] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=976, eig=144.766, occ=0.000 [316] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=977, eig=144.766, occ=0.000 [317] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=978, eig=144.807, occ=0.000 [318] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=979, eig=144.915, occ=0.000 [319] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=980, eig=144.915, occ=0.000 [320] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=981, eig=144.963, occ=0.000 [321] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=986, eig=145.376, occ=0.000 [322] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=987, eig=145.376, occ=0.000 [323] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=988, eig=145.659, occ=0.000 [324] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=989, eig=145.992, occ=0.000 [325] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=990, eig=145.992, occ=0.000 [326] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=995, eig=146.411, occ=0.000 [327] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=996, eig=146.411, occ=0.000 [328] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=997, eig=146.677, occ=0.000 [329] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=998, eig=146.708, occ=0.000 [330] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=999, eig=146.708, occ=0.000 [331] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1000, eig=147.087, occ=0.000 [332] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1001, eig=147.087, occ=0.000 [333] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1002, eig=147.099, occ=0.000 [334] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1003, eig=147.428, occ=0.000 [335] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1004, eig=147.691, occ=0.000 [336] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1006, eig=147.775, occ=0.000 [337] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1007, eig=147.775, occ=0.000 [338] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1010, eig=148.201, occ=0.000 [339] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1011, eig=148.204, occ=0.000 [340] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1012, eig=148.204, occ=0.000 [341] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1013, eig=148.263, occ=0.000 [342] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1014, eig=148.263, occ=0.000 [343] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1015, eig=148.435, occ=0.000 [344] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1016, eig=148.465, occ=0.000 [345] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1017, eig=148.465, occ=0.000 [346] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1022, eig=149.014, occ=0.000 [347] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1023, eig=149.014, occ=0.000 [348] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1024, eig=149.466, occ=0.000 [349] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1025, eig=149.466, occ=0.000 [350] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1026, eig=149.649, occ=0.000 [351] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1027, eig=150.383, occ=0.000 [352] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1028, eig=150.383, occ=0.000 [353] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1029, eig=150.410, occ=0.000 [354] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1030, eig=150.453, occ=0.000 [355] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1033, eig=150.607, occ=0.000 [356] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1036, eig=150.870, occ=0.000 [357] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1037, eig=150.870, occ=0.000 [358] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1038, eig=150.918, occ=0.000 [359] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1041, eig=151.387, occ=0.000 [360] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1042, eig=151.387, occ=0.000 [361] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1043, eig=151.575, occ=0.000 [362] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1044, eig=151.575, occ=0.000 [363] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1048, eig=152.319, occ=0.000 [364] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1049, eig=152.319, occ=0.000 [365] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1050, eig=152.403, occ=0.000 [366] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1052, eig=152.536, occ=0.000 [367] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1053, eig=152.536, occ=0.000 [368] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1054, eig=152.793, occ=0.000 [369] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1055, eig=152.793, occ=0.000 [370] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1057, eig=153.301, occ=0.000 [371] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1058, eig=153.479, occ=0.000 [372] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1059, eig=153.736, occ=0.000 [373] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1060, eig=153.736, occ=0.000 [374] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1061, eig=153.795, occ=0.000 [375] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1062, eig=153.795, occ=0.000 [376] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1063, eig=154.087, occ=0.000 [377] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1064, eig=154.087, occ=0.000 [378] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1065, eig=154.259, occ=0.000 [379] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1067, eig=154.791, occ=0.000 [380] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1068, eig=154.791, occ=0.000 [381] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1070, eig=155.432, occ=0.000 [382] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1071, eig=155.432, occ=0.000 [383] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1074, eig=155.532, occ=0.000 [384] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1077, eig=155.936, occ=0.000 [385] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1078, eig=155.936, occ=0.000 [386] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1079, eig=155.940, occ=0.000 [387] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1080, eig=156.198, occ=0.000 [388] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1081, eig=156.297, occ=0.000 [389] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1082, eig=156.335, occ=0.000 [390] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1083, eig=156.335, occ=0.000 [391] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1084, eig=156.534, occ=0.000 [392] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1085, eig=156.534, occ=0.000 [393] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1086, eig=156.625, occ=0.000 [394] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1087, eig=156.625, occ=0.000 [395] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1089, eig=157.009, occ=0.000 [396] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1090, eig=157.009, occ=0.000 [397] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1092, eig=157.194, occ=0.000 [398] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1093, eig=157.237, occ=0.000 [399] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1094, eig=157.283, occ=0.000 [400] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1095, eig=157.283, occ=0.000 [401] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1096, eig=157.289, occ=0.000 [402] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1097, eig=157.289, occ=0.000 [403] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1098, eig=157.300, occ=0.000 [404] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1099, eig=157.408, occ=0.000 [405] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1100, eig=157.497, occ=0.000 [406] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1101, eig=157.600, occ=0.000 [407] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1102, eig=157.600, occ=0.000 [408] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1103, eig=157.838, occ=0.000 [409] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1104, eig=157.860, occ=0.000 [410] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1105, eig=157.860, occ=0.000 [411] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1106, eig=158.067, occ=0.000 [412] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1107, eig=158.067, occ=0.000 [413] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1108, eig=158.166, occ=0.000 [414] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1109, eig=158.175, occ=0.000 [415] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1110, eig=158.175, occ=0.000 [416] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1111, eig=158.247, occ=0.000 [417] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1112, eig=158.247, occ=0.000 [418] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1113, eig=158.456, occ=0.000 [419] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1114, eig=158.456, occ=0.000 [420] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1115, eig=158.481, occ=0.000 [421] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1117, eig=158.740, occ=0.000 [422] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1118, eig=158.740, occ=0.000 [423] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1119, eig=158.751, occ=0.000 [424] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1120, eig=158.751, occ=0.000 [425] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1121, eig=158.797, occ=0.000 [426] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1122, eig=158.876, occ=0.000 [427] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1123, eig=159.161, occ=0.000 [428] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1124, eig=159.345, occ=0.000 [429] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1125, eig=159.345, occ=0.000 [430] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1126, eig=159.369, occ=0.000 [431] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1127, eig=159.384, occ=0.000 [432] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1128, eig=159.571, occ=0.000 [433] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1129, eig=159.571, occ=0.000 [434] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1130, eig=159.831, occ=0.000 [435] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1131, eig=159.831, occ=0.000 [436] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1132, eig=159.834, occ=0.000 [437] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1133, eig=159.834, occ=0.000 [438] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1134, eig=159.865, occ=0.000 [439] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1135, eig=159.971, occ=0.000 [440] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1136, eig=160.146, occ=0.000 [441] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1137, eig=160.146, occ=0.000 [442] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1141, eig=160.445, occ=0.000 [443] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1142, eig=160.558, occ=0.000 [444] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1143, eig=160.661, occ=0.000 [445] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1144, eig=160.661, occ=0.000 [446] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1145, eig=160.690, occ=0.000 [447] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1146, eig=160.690, occ=0.000 [448] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1147, eig=160.889, occ=0.000 [449] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1148, eig=160.889, occ=0.000 [450] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1149, eig=160.912, occ=0.000 [451] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1150, eig=161.035, occ=0.000 [452] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1151, eig=161.035, occ=0.000 [453] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1153, eig=161.313, occ=0.000 [454] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1154, eig=161.393, occ=0.000 [455] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1155, eig=161.393, occ=0.000 [456] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1156, eig=161.429, occ=0.000 [457] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1157, eig=161.528, occ=0.000 [458] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1158, eig=161.528, occ=0.000 [459] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1159, eig=161.553, occ=0.000 [460] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1160, eig=161.553, occ=0.000 [461] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1161, eig=161.571, occ=0.000 [462] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1162, eig=161.584, occ=0.000 [463] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1163, eig=161.842, occ=0.000 [464] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1164, eig=161.842, occ=0.000 [465] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1165, eig=162.225, occ=0.000 [466] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1166, eig=162.408, occ=0.000 [467] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1167, eig=162.408, occ=0.000 [468] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1168, eig=162.536, occ=0.000 [469] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1169, eig=162.536, occ=0.000 [470] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1171, eig=162.808, occ=0.000 [471] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1172, eig=162.808, occ=0.000 [472] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1173, eig=162.905, occ=0.000 [473] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1174, eig=162.905, occ=0.000 [474] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1175, eig=162.958, occ=0.000 [475] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1176, eig=163.067, occ=0.000 [476] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1177, eig=163.299, occ=0.000 [477] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1178, eig=163.299, occ=0.000 [478] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1179, eig=163.410, occ=0.000 [479] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1180, eig=163.579, occ=0.000 [480] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1181, eig=163.599, occ=0.000 [481] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1182, eig=163.599, occ=0.000 [482] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1183, eig=163.629, occ=0.000 [483] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1184, eig=163.629, occ=0.000 [484] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1185, eig=163.766, occ=0.000 [485] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1186, eig=163.766, occ=0.000 [486] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1187, eig=163.770, occ=0.000 [487] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1188, eig=163.883, occ=0.000 [488] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1189, eig=163.883, occ=0.000 [489] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1190, eig=163.965, occ=0.000 [490] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1191, eig=164.274, occ=0.000 [491] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1192, eig=164.274, occ=0.000 [492] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1193, eig=164.437, occ=0.000 [493] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1194, eig=164.452, occ=0.000 [494] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1195, eig=164.452, occ=0.000 [495] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1196, eig=164.620, occ=0.000 [496] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1197, eig=164.649, occ=0.000 [497] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1198, eig=164.752, occ=0.000 [498] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1199, eig=164.752, occ=0.000 [499] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1200, eig=164.766, occ=0.000 [500] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1201, eig=164.766, occ=0.000 [501] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1202, eig=164.814, occ=0.000 [502] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1203, eig=165.011, occ=0.000 [503] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1204, eig=165.011, occ=0.000 [504] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1205, eig=165.476, occ=0.000 [505] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1206, eig=165.476, occ=0.000 [506] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1207, eig=165.574, occ=0.000 [507] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1208, eig=165.590, occ=0.000 [508] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1209, eig=165.685, occ=0.000 [509] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1210, eig=165.685, occ=0.000 [510] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1211, eig=166.210, occ=0.000 [511] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1212, eig=166.412, occ=0.000 [512] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1213, eig=166.525, occ=0.000 [513] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1214, eig=166.691, occ=0.000 [514] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1215, eig=166.691, occ=0.000 [515] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1216, eig=166.704, occ=0.000 [516] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1217, eig=166.704, occ=0.000 [517] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1218, eig=167.085, occ=0.000 [518] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1219, eig=167.089, occ=0.000 [519] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1220, eig=167.157, occ=0.000 [520] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1221, eig=167.157, occ=0.000 [521] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1222, eig=167.522, occ=0.000 [522] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1223, eig=167.629, occ=0.000 [523] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1224, eig=167.629, occ=0.000 [524] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1230, eig=168.118, occ=0.000 [525] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1233, eig=168.346, occ=0.000 [526] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1234, eig=168.680, occ=0.000 [527] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1235, eig=168.680, occ=0.000 [528] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1236, eig=168.900, occ=0.000 [529] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1237, eig=169.304, occ=0.000 [530] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1238, eig=169.304, occ=0.000 [531] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1239, eig=169.455, occ=0.000 [532] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1240, eig=169.455, occ=0.000 [533] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1241, eig=169.566, occ=0.000 [534] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1242, eig=170.013, occ=0.000 [535] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1243, eig=170.013, occ=0.000 [536] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1244, eig=170.230, occ=0.000 [537] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1245, eig=170.379, occ=0.000 [538] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1246, eig=170.379, occ=0.000 [539] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1247, eig=170.414, occ=0.000 [540] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1248, eig=170.540, occ=0.000 [541] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1249, eig=170.540, occ=0.000 [542] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1250, eig=170.728, occ=0.000 [543] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1251, eig=170.945, occ=0.000 [544] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1252, eig=170.945, occ=0.000 [545] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1253, eig=171.265, occ=0.000 [546] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1254, eig=171.315, occ=0.000 [547] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1255, eig=171.315, occ=0.000 [548] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1256, eig=171.360, occ=0.000 [549] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1258, eig=171.801, occ=0.000 [550] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1259, eig=171.801, occ=0.000 [551] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1260, eig=171.861, occ=0.000 [552] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1261, eig=171.861, occ=0.000 [553] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1262, eig=171.886, occ=0.000 [554] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1263, eig=171.886, occ=0.000 [555] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1264, eig=171.968, occ=0.000 [556] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1265, eig=171.968, occ=0.000 [557] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1266, eig=171.974, occ=0.000 [558] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1267, eig=172.111, occ=0.000 [559] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1268, eig=172.354, occ=0.000 [560] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1270, eig=172.895, occ=0.000 [561] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1271, eig=172.997, occ=0.000 [562] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1272, eig=173.136, occ=0.000 [563] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1273, eig=173.136, occ=0.000 [564] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1274, eig=173.142, occ=0.000 [565] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1275, eig=173.142, occ=0.000 [566] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1278, eig=173.350, occ=0.000 [567] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1279, eig=173.392, occ=0.000 [568] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1280, eig=173.395, occ=0.000 [569] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1281, eig=173.395, occ=0.000 [570] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1282, eig=173.524, occ=0.000 [571] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1283, eig=173.524, occ=0.000 [572] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1284, eig=173.590, occ=0.000 [573] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1285, eig=173.656, occ=0.000 [574] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1286, eig=173.848, occ=0.000 [575] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1287, eig=173.848, occ=0.000 [576] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1288, eig=173.893, occ=0.000 [577] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1289, eig=174.259, occ=0.000 [578] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1290, eig=174.259, occ=0.000 [579] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1291, eig=174.742, occ=0.000 [580] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1292, eig=174.742, occ=0.000 [581] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1293, eig=174.785, occ=0.000 [582] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1294, eig=174.785, occ=0.000 [583] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1295, eig=174.931, occ=0.000 [584] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1296, eig=175.082, occ=0.000 [585] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1297, eig=175.082, occ=0.000 [586] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1300, eig=175.301, occ=0.000 [587] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1301, eig=175.301, occ=0.000 [588] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1302, eig=175.641, occ=0.000 [589] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1305, eig=175.776, occ=0.000 [590] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1306, eig=175.781, occ=0.000 [591] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1307, eig=175.781, occ=0.000 [592] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1308, eig=175.792, occ=0.000 [593] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1309, eig=175.792, occ=0.000 [594] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1310, eig=175.853, occ=0.000 [595] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1311, eig=175.912, occ=0.000 [596] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1312, eig=176.016, occ=0.000 [597] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1313, eig=176.018, occ=0.000 [598] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1314, eig=176.018, occ=0.000 [599] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1315, eig=176.053, occ=0.000 [600] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1316, eig=176.462, occ=0.000 [601] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1317, eig=176.475, occ=0.000 [602] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1318, eig=176.475, occ=0.000 [603] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1319, eig=176.780, occ=0.000 [604] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1320, eig=176.847, occ=0.000 [605] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1321, eig=176.847, occ=0.000 [606] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1322, eig=176.994, occ=0.000 [607] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1323, eig=177.101, occ=0.000 [608] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1324, eig=177.101, occ=0.000 [609] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1325, eig=177.162, occ=0.000 [610] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1326, eig=177.162, occ=0.000 [611] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1327, eig=177.223, occ=0.000 [612] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1328, eig=177.358, occ=0.000 [613] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1329, eig=177.358, occ=0.000 [614] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1330, eig=177.375, occ=0.000 [615] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1331, eig=177.375, occ=0.000 [616] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1332, eig=177.705, occ=0.000 [617] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1333, eig=177.705, occ=0.000 [618] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1334, eig=177.791, occ=0.000 [619] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1335, eig=177.818, occ=0.000 [620] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1336, eig=178.202, occ=0.000 [621] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1337, eig=178.202, occ=0.000 [622] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1338, eig=178.232, occ=0.000 [623] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1339, eig=178.343, occ=0.000 [624] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1340, eig=178.343, occ=0.000 [625] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1341, eig=178.456, occ=0.000 [626] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1342, eig=178.591, occ=0.000 [627] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1343, eig=178.591, occ=0.000 [628] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1345, eig=178.792, occ=0.000 [629] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1346, eig=178.792, occ=0.000 [630] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1347, eig=178.833, occ=0.000 [631] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1348, eig=179.085, occ=0.000 [632] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1349, eig=179.085, occ=0.000 [633] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1350, eig=179.111, occ=0.000 [634] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1351, eig=179.311, occ=0.000 [635] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1352, eig=179.602, occ=0.000 [636] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1353, eig=179.602, occ=0.000 [637] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1354, eig=180.069, occ=0.000 [638] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1355, eig=180.084, occ=0.000 [639] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1356, eig=180.473, occ=0.000 [640] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1357, eig=180.473, occ=0.000 [641] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1358, eig=180.473, occ=0.000 [642] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1359, eig=180.473, occ=0.000 [643] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1360, eig=180.659, occ=0.000 [644] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1361, eig=180.703, occ=0.000 [645] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1362, eig=180.742, occ=0.000 [646] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1363, eig=180.742, occ=0.000 [647] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1364, eig=180.775, occ=0.000 [648] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1365, eig=181.348, occ=0.000 [649] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1366, eig=181.443, occ=0.000 [650] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1367, eig=181.443, occ=0.000 [651] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1368, eig=181.849, occ=0.000 [652] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1369, eig=181.849, occ=0.000 [653] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1370, eig=182.478, occ=0.000 [654] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1371, eig=182.478, occ=0.000 [655] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1372, eig=182.854, occ=0.000 [656] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1373, eig=182.928, occ=0.000 [657] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1374, eig=182.928, occ=0.000 [658] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1375, eig=182.984, occ=0.000 [659] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1376, eig=182.984, occ=0.000 [660] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1377, eig=183.054, occ=0.000 [661] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1378, eig=183.352, occ=0.000 [662] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1379, eig=183.767, occ=0.000 [663] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1380, eig=183.767, occ=0.000 [664] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1381, eig=184.018, occ=0.000 [665] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1382, eig=184.018, occ=0.000 [666] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1383, eig=184.108, occ=0.000 [667] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1384, eig=184.480, occ=0.000 [668] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1385, eig=184.590, occ=0.000 [669] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1386, eig=184.872, occ=0.000 [670] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1389, eig=185.221, occ=0.000 [671] spin=0, kpt=[0.050, 0.050, 0.050], weight=0.008, band=1390, eig=185.221, 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=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"))
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()
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()
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()
GBRV EOS for the FCC structure¶
In [20]:
fig = report.plot_gbrv_eos(struct_type="fcc")
GBRV EOS for the BCC structure¶
In [21]:
fig = report.plot_gbrv_eos(struct_type="bcc")
Convergence of rocksalt lattice parameter.¶
In [22]:
fig = report.plot_raren_convergence(pseudo.xc)
dojo report does not contain trial: raren_relax