PseudoDojo notebook for Br¶
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/pw_s_sr/Br.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 Br 35 6 2 -001012 psp8 # n l f 1 0 2.0 2 0 2.0 2 1 6.0 3 0 2.0 3 1 6.0 3 2 10.0 4 0 2.0 4 1 5.0 # lmax 2 # l rc ep ncon nbas qcut 0 1.8 0.0 4 9 5.9 1 1.5 0.0 4 8 7.4 2 1.9 0.1 4 9 7.4 # lloc lpopt rc5 dvloc0 4 5 1.5 0.0 # l nproj debl 0 2 3.2 1 2 4.0 2 2 2.5 # icmod fcfact rcfact 3 8.0 1.21 # 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 555 dispersionless states [0] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=227, eig=52.174, occ=0.000 [1] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=281, eig=60.365, occ=0.000 [2] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=326, eig=68.340, occ=0.000 [3] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=333, eig=69.287, occ=0.000 [4] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=363, eig=74.436, occ=0.000 [5] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=365, eig=75.022, occ=0.000 [6] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=374, eig=76.339, occ=0.000 [7] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=396, eig=79.695, occ=0.000 [8] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=408, eig=81.331, occ=0.000 [9] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=419, eig=82.696, occ=0.000 [10] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=436, eig=85.049, occ=0.000 [11] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=441, eig=85.807, occ=0.000 [12] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=445, eig=86.204, occ=0.000 [13] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=450, eig=86.887, occ=0.000 [14] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=466, eig=88.750, occ=0.000 [15] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=467, eig=88.994, occ=0.000 [16] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=468, eig=89.060, occ=0.000 [17] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=483, eig=91.310, occ=0.000 [18] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=488, eig=91.817, occ=0.000 [19] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=496, eig=92.654, occ=0.000 [20] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=497, eig=92.686, occ=0.000 [21] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=501, eig=93.149, occ=0.000 [22] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=521, eig=95.413, occ=0.000 [23] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=530, eig=96.271, occ=0.000 [24] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=532, eig=96.623, occ=0.000 [25] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=536, eig=97.101, occ=0.000 [26] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=546, eig=98.347, occ=0.000 [27] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=547, eig=98.368, occ=0.000 [28] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=555, eig=99.320, occ=0.000 [29] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=557, eig=99.622, occ=0.000 [30] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=568, eig=100.974, occ=0.000 [31] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=569, eig=101.030, occ=0.000 [32] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=570, eig=101.257, occ=0.000 [33] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=576, eig=102.013, occ=0.000 [34] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=590, eig=104.019, occ=0.000 [35] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=600, eig=105.561, occ=0.000 [36] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=602, eig=105.907, occ=0.000 [37] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=604, eig=106.077, occ=0.000 [38] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=605, eig=106.195, occ=0.000 [39] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=606, eig=106.379, occ=0.000 [40] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=614, eig=107.718, occ=0.000 [41] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=619, eig=108.182, occ=0.000 [42] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=621, eig=108.572, occ=0.000 [43] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=639, eig=110.668, occ=0.000 [44] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=640, eig=110.692, occ=0.000 [45] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=641, eig=110.732, occ=0.000 [46] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=645, eig=111.192, occ=0.000 [47] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=646, eig=111.221, occ=0.000 [48] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=647, eig=111.537, occ=0.000 [49] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=648, eig=111.643, occ=0.000 [50] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=652, eig=112.112, occ=0.000 [51] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=653, eig=112.114, occ=0.000 [52] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=658, eig=112.829, occ=0.000 [53] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=661, eig=113.052, occ=0.000 [54] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=668, eig=113.954, occ=0.000 [55] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=670, eig=114.228, occ=0.000 [56] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=671, eig=114.229, occ=0.000 [57] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=673, eig=114.569, occ=0.000 [58] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=678, eig=115.186, occ=0.000 [59] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=679, eig=115.310, occ=0.000 [60] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=680, eig=115.350, occ=0.000 [61] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=681, eig=115.452, occ=0.000 [62] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=685, eig=116.168, occ=0.000 [63] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=686, eig=116.256, occ=0.000 [64] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=687, eig=116.381, occ=0.000 [65] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=694, eig=117.021, occ=0.000 [66] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=695, eig=117.285, occ=0.000 [67] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=696, eig=117.336, occ=0.000 [68] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=698, eig=117.466, occ=0.000 [69] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=700, eig=117.652, occ=0.000 [70] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=702, eig=117.812, occ=0.000 [71] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=706, eig=118.314, occ=0.000 [72] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=709, eig=118.796, occ=0.000 [73] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=710, eig=118.809, occ=0.000 [74] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=711, eig=118.845, occ=0.000 [75] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=713, eig=119.236, occ=0.000 [76] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=719, eig=120.055, occ=0.000 [77] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=725, eig=120.720, occ=0.000 [78] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=727, eig=120.976, occ=0.000 [79] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=729, eig=121.231, occ=0.000 [80] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=730, eig=121.265, occ=0.000 [81] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=731, eig=121.387, occ=0.000 [82] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=735, eig=121.767, occ=0.000 [83] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=738, eig=122.313, occ=0.000 [84] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=739, eig=122.365, occ=0.000 [85] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=740, eig=122.483, occ=0.000 [86] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=745, eig=123.110, occ=0.000 [87] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=746, eig=123.144, occ=0.000 [88] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=748, eig=123.279, occ=0.000 [89] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=749, eig=123.292, occ=0.000 [90] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=752, eig=124.006, occ=0.000 [91] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=753, eig=124.017, occ=0.000 [92] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=754, eig=124.146, occ=0.000 [93] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=755, eig=124.355, occ=0.000 [94] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=756, eig=124.398, occ=0.000 [95] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=757, eig=124.444, occ=0.000 [96] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=759, eig=124.647, occ=0.000 [97] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=760, eig=124.762, occ=0.000 [98] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=766, eig=125.601, occ=0.000 [99] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=773, eig=126.429, occ=0.000 [100] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=774, eig=126.435, occ=0.000 [101] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=775, eig=126.491, occ=0.000 [102] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=776, eig=126.491, occ=0.000 [103] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=779, eig=127.047, occ=0.000 [104] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=782, eig=127.544, occ=0.000 [105] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=785, eig=127.920, occ=0.000 [106] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=792, eig=128.593, occ=0.000 [107] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=795, eig=129.093, occ=0.000 [108] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=796, eig=129.260, occ=0.000 [109] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=797, eig=129.262, occ=0.000 [110] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=798, eig=129.446, occ=0.000 [111] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=801, eig=129.825, occ=0.000 [112] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=805, eig=130.093, occ=0.000 [113] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=811, eig=130.774, occ=0.000 [114] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=813, eig=131.391, occ=0.000 [115] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=814, eig=131.460, occ=0.000 [116] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=817, eig=131.789, occ=0.000 [117] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=818, eig=131.996, occ=0.000 [118] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=823, eig=132.556, occ=0.000 [119] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=824, eig=132.617, occ=0.000 [120] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=825, eig=132.651, occ=0.000 [121] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=828, eig=132.924, occ=0.000 [122] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=829, eig=133.246, occ=0.000 [123] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=832, eig=133.731, occ=0.000 [124] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=833, eig=133.739, occ=0.000 [125] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=838, eig=134.229, occ=0.000 [126] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=839, eig=134.320, occ=0.000 [127] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=840, eig=134.444, occ=0.000 [128] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=843, eig=134.807, occ=0.000 [129] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=844, eig=134.871, occ=0.000 [130] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=845, eig=134.982, occ=0.000 [131] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=846, eig=135.197, occ=0.000 [132] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=847, eig=135.262, occ=0.000 [133] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=848, eig=135.364, occ=0.000 [134] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=849, eig=135.380, occ=0.000 [135] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=851, eig=135.629, occ=0.000 [136] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=852, eig=135.929, occ=0.000 [137] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=853, eig=136.022, occ=0.000 [138] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=854, eig=136.145, occ=0.000 [139] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=857, eig=136.498, occ=0.000 [140] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=859, eig=136.729, occ=0.000 [141] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=860, eig=136.803, occ=0.000 [142] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=862, eig=136.994, occ=0.000 [143] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=864, eig=137.314, occ=0.000 [144] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=865, eig=137.473, occ=0.000 [145] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=867, eig=137.614, occ=0.000 [146] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=872, eig=138.199, occ=0.000 [147] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=873, eig=138.260, occ=0.000 [148] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=875, eig=138.461, occ=0.000 [149] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=877, eig=138.654, occ=0.000 [150] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=878, eig=138.841, occ=0.000 [151] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=879, eig=138.845, occ=0.000 [152] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=882, eig=139.198, occ=0.000 [153] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=887, eig=139.837, occ=0.000 [154] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=888, eig=139.922, occ=0.000 [155] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=892, eig=140.333, occ=0.000 [156] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=893, eig=140.371, occ=0.000 [157] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=894, eig=140.462, occ=0.000 [158] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=895, eig=140.483, occ=0.000 [159] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=896, eig=140.728, occ=0.000 [160] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=897, eig=140.757, occ=0.000 [161] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=898, eig=140.916, occ=0.000 [162] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=899, eig=140.954, occ=0.000 [163] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=900, eig=141.000, occ=0.000 [164] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=903, eig=141.408, occ=0.000 [165] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=904, eig=141.483, occ=0.000 [166] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=907, eig=141.692, occ=0.000 [167] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=908, eig=141.900, occ=0.000 [168] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=909, eig=141.923, occ=0.000 [169] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=912, eig=142.341, occ=0.000 [170] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=913, eig=142.453, occ=0.000 [171] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=914, eig=142.478, occ=0.000 [172] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=916, eig=142.710, occ=0.000 [173] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=917, eig=142.715, occ=0.000 [174] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=918, eig=142.948, occ=0.000 [175] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=920, eig=143.149, occ=0.000 [176] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=921, eig=143.205, occ=0.000 [177] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=922, eig=143.334, occ=0.000 [178] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=923, eig=143.408, occ=0.000 [179] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=930, eig=144.166, occ=0.000 [180] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=932, eig=144.531, occ=0.000 [181] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=933, eig=144.598, occ=0.000 [182] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=934, eig=144.642, occ=0.000 [183] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=940, eig=145.243, occ=0.000 [184] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=942, eig=145.540, occ=0.000 [185] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=943, eig=145.547, occ=0.000 [186] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=946, eig=146.189, occ=0.000 [187] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=947, eig=146.400, occ=0.000 [188] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=948, eig=146.447, occ=0.000 [189] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=949, eig=146.462, occ=0.000 [190] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=950, eig=146.653, occ=0.000 [191] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=951, eig=146.665, occ=0.000 [192] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=952, eig=146.730, occ=0.000 [193] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=953, eig=146.744, occ=0.000 [194] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=955, eig=147.121, occ=0.000 [195] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=956, eig=147.219, occ=0.000 [196] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=957, eig=147.284, occ=0.000 [197] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=958, eig=147.479, occ=0.000 [198] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=962, eig=147.842, occ=0.000 [199] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=963, eig=147.861, occ=0.000 [200] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=964, eig=147.950, occ=0.000 [201] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=965, eig=148.006, occ=0.000 [202] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=966, eig=148.223, occ=0.000 [203] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=967, eig=148.367, occ=0.000 [204] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=970, eig=148.681, occ=0.000 [205] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=971, eig=148.827, occ=0.000 [206] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=974, eig=149.421, occ=0.000 [207] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=975, eig=149.464, occ=0.000 [208] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=976, eig=149.562, occ=0.000 [209] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=978, eig=149.779, occ=0.000 [210] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=979, eig=149.804, occ=0.000 [211] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=980, eig=149.917, occ=0.000 [212] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=981, eig=149.920, occ=0.000 [213] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=983, eig=150.137, occ=0.000 [214] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=984, eig=150.167, occ=0.000 [215] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=985, eig=150.422, occ=0.000 [216] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=986, eig=150.552, occ=0.000 [217] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=992, eig=151.199, occ=0.000 [218] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=995, eig=151.918, occ=0.000 [219] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=996, eig=151.939, occ=0.000 [220] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=997, eig=151.967, occ=0.000 [221] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=999, eig=152.351, occ=0.000 [222] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1000, eig=152.424, occ=0.000 [223] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1001, eig=152.517, occ=0.000 [224] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1002, eig=152.553, occ=0.000 [225] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1004, eig=152.632, occ=0.000 [226] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1005, eig=152.809, occ=0.000 [227] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1006, eig=152.947, occ=0.000 [228] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1007, eig=152.977, occ=0.000 [229] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1008, eig=152.980, occ=0.000 [230] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1009, eig=153.234, occ=0.000 [231] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1012, eig=153.603, occ=0.000 [232] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1013, eig=153.731, occ=0.000 [233] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1014, eig=153.848, occ=0.000 [234] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1015, eig=153.860, occ=0.000 [235] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1020, eig=154.494, occ=0.000 [236] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1021, eig=154.709, occ=0.000 [237] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1024, eig=155.079, occ=0.000 [238] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1025, eig=155.110, occ=0.000 [239] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1026, eig=155.155, occ=0.000 [240] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1027, eig=155.434, occ=0.000 [241] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1028, eig=155.524, occ=0.000 [242] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1029, eig=155.712, occ=0.000 [243] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1030, eig=155.717, occ=0.000 [244] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1031, eig=155.802, occ=0.000 [245] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1032, eig=156.062, occ=0.000 [246] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1033, eig=156.184, occ=0.000 [247] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1034, eig=156.189, occ=0.000 [248] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1035, eig=156.315, occ=0.000 [249] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1036, eig=156.476, occ=0.000 [250] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1037, eig=156.539, occ=0.000 [251] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1038, eig=156.652, occ=0.000 [252] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1040, eig=157.005, occ=0.000 [253] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1041, eig=157.071, occ=0.000 [254] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1042, eig=157.100, occ=0.000 [255] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1044, eig=157.333, occ=0.000 [256] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1045, eig=157.429, occ=0.000 [257] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1046, eig=157.522, occ=0.000 [258] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1047, eig=157.642, occ=0.000 [259] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1048, eig=157.694, occ=0.000 [260] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1050, eig=157.937, occ=0.000 [261] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1051, eig=158.001, occ=0.000 [262] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1052, eig=158.114, occ=0.000 [263] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1053, eig=158.198, occ=0.000 [264] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1055, eig=158.429, occ=0.000 [265] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1056, eig=158.584, occ=0.000 [266] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1057, eig=158.631, occ=0.000 [267] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1058, eig=158.721, occ=0.000 [268] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1063, eig=159.231, occ=0.000 [269] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1064, eig=159.540, occ=0.000 [270] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1065, eig=159.540, occ=0.000 [271] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1067, eig=159.815, occ=0.000 [272] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1068, eig=159.832, occ=0.000 [273] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1069, eig=160.003, occ=0.000 [274] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1070, eig=160.007, occ=0.000 [275] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1071, eig=160.132, occ=0.000 [276] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1074, eig=160.300, occ=0.000 [277] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1075, eig=160.493, occ=0.000 [278] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1076, eig=160.550, occ=0.000 [279] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1077, eig=160.811, occ=0.000 [280] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1078, eig=160.855, occ=0.000 [281] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1079, eig=160.935, occ=0.000 [282] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1080, eig=161.041, occ=0.000 [283] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1081, eig=161.168, occ=0.000 [284] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1083, eig=161.294, occ=0.000 [285] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1084, eig=161.397, occ=0.000 [286] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1085, eig=161.411, occ=0.000 [287] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1086, eig=161.424, occ=0.000 [288] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1087, eig=161.508, occ=0.000 [289] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1088, eig=161.592, occ=0.000 [290] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1089, eig=161.649, occ=0.000 [291] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1090, eig=161.810, occ=0.000 [292] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1091, eig=162.145, occ=0.000 [293] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1093, eig=162.246, occ=0.000 [294] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1094, eig=162.246, occ=0.000 [295] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1096, eig=162.461, occ=0.000 [296] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1097, eig=162.550, occ=0.000 [297] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1098, eig=162.579, occ=0.000 [298] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1099, eig=162.673, occ=0.000 [299] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1101, eig=162.979, occ=0.000 [300] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1102, eig=163.065, occ=0.000 [301] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1104, eig=163.096, occ=0.000 [302] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1105, eig=163.286, occ=0.000 [303] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1106, eig=163.312, occ=0.000 [304] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1107, eig=163.362, occ=0.000 [305] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1108, eig=163.422, occ=0.000 [306] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1109, eig=163.435, occ=0.000 [307] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1110, eig=163.631, occ=0.000 [308] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1111, eig=163.642, occ=0.000 [309] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1112, eig=163.682, occ=0.000 [310] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1113, eig=163.802, occ=0.000 [311] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1115, eig=163.937, occ=0.000 [312] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1116, eig=163.978, occ=0.000 [313] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1117, eig=164.027, occ=0.000 [314] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1118, eig=164.183, occ=0.000 [315] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1119, eig=164.379, occ=0.000 [316] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1120, eig=164.438, occ=0.000 [317] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1121, eig=164.542, occ=0.000 [318] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1122, eig=164.657, occ=0.000 [319] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1123, eig=164.707, occ=0.000 [320] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1124, eig=164.875, occ=0.000 [321] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1125, eig=164.924, occ=0.000 [322] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1126, eig=164.929, occ=0.000 [323] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1127, eig=165.140, occ=0.000 [324] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1128, eig=165.262, occ=0.000 [325] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1129, eig=165.274, occ=0.000 [326] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1130, eig=165.340, occ=0.000 [327] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1131, eig=165.344, occ=0.000 [328] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1132, eig=165.459, occ=0.000 [329] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1133, eig=165.656, occ=0.000 [330] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1134, eig=165.680, occ=0.000 [331] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1135, eig=165.734, occ=0.000 [332] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1137, eig=166.087, occ=0.000 [333] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1138, eig=166.167, occ=0.000 [334] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1139, eig=166.238, occ=0.000 [335] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1140, eig=166.316, occ=0.000 [336] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1142, eig=166.493, occ=0.000 [337] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1143, eig=166.532, occ=0.000 [338] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1144, eig=166.560, occ=0.000 [339] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1145, eig=166.685, occ=0.000 [340] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1146, eig=166.901, occ=0.000 [341] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1148, eig=167.000, occ=0.000 [342] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1149, eig=167.148, occ=0.000 [343] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1150, eig=167.168, occ=0.000 [344] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1152, eig=167.349, occ=0.000 [345] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1153, eig=167.501, occ=0.000 [346] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1154, eig=167.502, occ=0.000 [347] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1155, eig=167.675, occ=0.000 [348] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1156, eig=167.731, occ=0.000 [349] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1157, eig=167.825, occ=0.000 [350] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1158, eig=167.916, occ=0.000 [351] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1159, eig=167.992, occ=0.000 [352] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1160, eig=168.030, occ=0.000 [353] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1161, eig=168.106, occ=0.000 [354] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1162, eig=168.120, occ=0.000 [355] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1163, eig=168.218, occ=0.000 [356] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1166, eig=168.510, occ=0.000 [357] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1167, eig=168.531, occ=0.000 [358] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1168, eig=168.618, occ=0.000 [359] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1169, eig=168.691, occ=0.000 [360] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1170, eig=168.723, occ=0.000 [361] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1171, eig=168.857, occ=0.000 [362] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1172, eig=168.868, occ=0.000 [363] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1173, eig=168.996, occ=0.000 [364] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1174, eig=169.037, occ=0.000 [365] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1176, eig=169.205, occ=0.000 [366] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1177, eig=169.266, occ=0.000 [367] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1178, eig=169.300, occ=0.000 [368] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1179, eig=169.475, occ=0.000 [369] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1180, eig=169.553, occ=0.000 [370] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1181, eig=169.582, occ=0.000 [371] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1182, eig=169.725, occ=0.000 [372] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1183, eig=169.727, occ=0.000 [373] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1184, eig=169.802, occ=0.000 [374] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1185, eig=169.819, occ=0.000 [375] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1186, eig=170.020, occ=0.000 [376] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1187, eig=170.175, occ=0.000 [377] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1188, eig=170.224, occ=0.000 [378] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1189, eig=170.259, occ=0.000 [379] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1190, eig=170.365, occ=0.000 [380] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1191, eig=170.528, occ=0.000 [381] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1193, eig=170.702, occ=0.000 [382] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1194, eig=170.775, occ=0.000 [383] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1195, eig=170.852, occ=0.000 [384] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1196, eig=170.869, occ=0.000 [385] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1197, eig=170.978, occ=0.000 [386] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1198, eig=171.033, occ=0.000 [387] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1199, eig=171.082, occ=0.000 [388] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1201, eig=171.242, occ=0.000 [389] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1204, eig=171.480, occ=0.000 [390] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1205, eig=171.538, occ=0.000 [391] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1207, eig=171.772, occ=0.000 [392] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1208, eig=171.852, occ=0.000 [393] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1209, eig=171.885, occ=0.000 [394] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1211, eig=172.221, occ=0.000 [395] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1212, eig=172.258, occ=0.000 [396] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1213, eig=172.429, occ=0.000 [397] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1216, eig=172.821, occ=0.000 [398] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1218, eig=172.926, occ=0.000 [399] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1219, eig=173.055, occ=0.000 [400] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1220, eig=173.175, occ=0.000 [401] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1221, eig=173.341, occ=0.000 [402] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1222, eig=173.355, occ=0.000 [403] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1223, eig=173.465, occ=0.000 [404] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1224, eig=173.489, occ=0.000 [405] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1225, eig=173.497, occ=0.000 [406] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1226, eig=173.584, occ=0.000 [407] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1227, eig=173.730, occ=0.000 [408] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1228, eig=173.856, occ=0.000 [409] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1229, eig=173.914, occ=0.000 [410] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1230, eig=173.954, occ=0.000 [411] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1231, eig=173.985, occ=0.000 [412] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1233, eig=174.199, occ=0.000 [413] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1234, eig=174.244, occ=0.000 [414] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1235, eig=174.403, occ=0.000 [415] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1236, eig=174.744, occ=0.000 [416] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1237, eig=174.770, occ=0.000 [417] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1239, eig=174.994, occ=0.000 [418] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1242, eig=175.143, occ=0.000 [419] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1243, eig=175.275, occ=0.000 [420] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1244, eig=175.379, occ=0.000 [421] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1245, eig=175.478, occ=0.000 [422] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1246, eig=175.485, occ=0.000 [423] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1249, eig=175.770, occ=0.000 [424] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1250, eig=175.858, occ=0.000 [425] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1252, eig=176.018, occ=0.000 [426] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1254, eig=176.181, occ=0.000 [427] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1255, eig=176.195, occ=0.000 [428] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1256, eig=176.452, occ=0.000 [429] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1259, eig=176.546, occ=0.000 [430] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1260, eig=176.658, occ=0.000 [431] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1261, eig=176.793, occ=0.000 [432] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1262, eig=176.905, occ=0.000 [433] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1263, eig=177.040, occ=0.000 [434] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1264, eig=177.239, occ=0.000 [435] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1265, eig=177.254, occ=0.000 [436] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1266, eig=177.377, occ=0.000 [437] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1267, eig=177.602, occ=0.000 [438] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1268, eig=177.665, occ=0.000 [439] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1269, eig=177.694, occ=0.000 [440] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1270, eig=177.700, occ=0.000 [441] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1272, eig=178.038, occ=0.000 [442] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1273, eig=178.043, occ=0.000 [443] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1274, eig=178.242, occ=0.000 [444] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1275, eig=178.269, occ=0.000 [445] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1276, eig=178.407, occ=0.000 [446] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1277, eig=178.430, occ=0.000 [447] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1278, eig=178.528, occ=0.000 [448] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1279, eig=178.542, occ=0.000 [449] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1280, eig=178.687, occ=0.000 [450] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1281, eig=178.732, occ=0.000 [451] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1282, eig=178.811, occ=0.000 [452] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1283, eig=178.826, occ=0.000 [453] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1284, eig=178.923, occ=0.000 [454] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1286, eig=179.181, occ=0.000 [455] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1287, eig=179.211, occ=0.000 [456] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1290, eig=179.643, occ=0.000 [457] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1291, eig=179.811, occ=0.000 [458] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1292, eig=179.852, occ=0.000 [459] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1293, eig=180.000, occ=0.000 [460] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1294, eig=180.144, occ=0.000 [461] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1295, eig=180.179, occ=0.000 [462] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1296, eig=180.423, occ=0.000 [463] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1298, eig=180.597, occ=0.000 [464] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1299, eig=180.622, occ=0.000 [465] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1300, eig=180.799, occ=0.000 [466] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1301, eig=180.812, occ=0.000 [467] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1303, eig=181.064, occ=0.000 [468] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1304, eig=181.293, occ=0.000 [469] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1305, eig=181.332, occ=0.000 [470] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1306, eig=181.462, occ=0.000 [471] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1308, eig=181.707, occ=0.000 [472] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1309, eig=181.736, occ=0.000 [473] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1310, eig=181.753, occ=0.000 [474] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1311, eig=181.979, occ=0.000 [475] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1312, eig=181.991, occ=0.000 [476] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1313, eig=182.066, occ=0.000 [477] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1314, eig=182.266, occ=0.000 [478] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1315, eig=182.471, occ=0.000 [479] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1317, eig=182.588, occ=0.000 [480] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1318, eig=182.698, occ=0.000 [481] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1319, eig=182.747, occ=0.000 [482] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1320, eig=182.749, occ=0.000 [483] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1321, eig=182.957, occ=0.000 [484] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1322, eig=183.075, occ=0.000 [485] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1323, eig=183.095, occ=0.000 [486] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1324, eig=183.218, occ=0.000 [487] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1325, eig=183.341, occ=0.000 [488] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1326, eig=183.382, occ=0.000 [489] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1327, eig=183.480, occ=0.000 [490] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1328, eig=183.626, occ=0.000 [491] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1330, eig=183.869, occ=0.000 [492] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1331, eig=183.900, occ=0.000 [493] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1332, eig=184.135, occ=0.000 [494] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1333, eig=184.194, occ=0.000 [495] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1334, eig=184.217, occ=0.000 [496] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1335, eig=184.440, occ=0.000 [497] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1338, eig=184.721, occ=0.000 [498] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1339, eig=184.750, occ=0.000 [499] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1340, eig=184.899, occ=0.000 [500] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1341, eig=184.996, occ=0.000 [501] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1342, eig=185.019, occ=0.000 [502] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1343, eig=185.160, occ=0.000 [503] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1344, eig=185.182, occ=0.000 [504] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1345, eig=185.267, occ=0.000 [505] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1346, eig=185.359, occ=0.000 [506] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1347, eig=185.393, occ=0.000 [507] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1348, eig=185.558, occ=0.000 [508] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1349, eig=185.625, occ=0.000 [509] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1350, eig=185.785, occ=0.000 [510] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1352, eig=185.877, occ=0.000 [511] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1353, eig=185.955, occ=0.000 [512] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1354, eig=186.003, occ=0.000 [513] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1355, eig=186.042, occ=0.000 [514] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1357, eig=186.293, occ=0.000 [515] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1358, eig=186.331, occ=0.000 [516] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1359, eig=186.350, occ=0.000 [517] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1360, eig=186.470, occ=0.000 [518] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1361, eig=186.490, occ=0.000 [519] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1362, eig=186.634, occ=0.000 [520] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1363, eig=186.839, occ=0.000 [521] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1364, eig=186.840, occ=0.000 [522] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1365, eig=186.895, occ=0.000 [523] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1366, eig=186.945, occ=0.000 [524] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1367, eig=187.027, occ=0.000 [525] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1368, eig=187.156, occ=0.000 [526] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1369, eig=187.381, occ=0.000 [527] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1370, eig=187.436, occ=0.000 [528] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1371, eig=187.524, occ=0.000 [529] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1372, eig=187.719, occ=0.000 [530] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1373, eig=187.770, occ=0.000 [531] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1375, eig=188.085, occ=0.000 [532] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1376, eig=188.325, occ=0.000 [533] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1377, eig=188.391, occ=0.000 [534] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1378, eig=188.427, occ=0.000 [535] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1380, eig=188.520, occ=0.000 [536] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1381, eig=188.539, occ=0.000 [537] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1382, eig=188.554, occ=0.000 [538] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1383, eig=188.748, occ=0.000 [539] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1385, eig=188.871, occ=0.000 [540] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1386, eig=189.187, occ=0.000 [541] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1387, eig=189.215, occ=0.000 [542] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1388, eig=189.383, occ=0.000 [543] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1389, eig=189.399, occ=0.000 [544] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1390, eig=189.477, occ=0.000 [545] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1391, eig=189.506, occ=0.000 [546] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1392, eig=189.552, occ=0.000 [547] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1393, eig=189.666, occ=0.000 [548] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1394, eig=189.815, occ=0.000 [549] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1395, eig=189.857, occ=0.000 [550] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1396, eig=190.068, occ=0.000 [551] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1397, eig=190.100, occ=0.000 [552] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1398, eig=190.202, occ=0.000 [553] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1400, eig=190.415, occ=0.000 [554] spin=0, kpt=[0.083, 0.050, 0.100], weight=0.027, band=1401, eig=190.802, 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='Br', v0=27.4312075, b0=0.27676723916904133, b1=4.891, xc=PW)
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='Br', v0=27.4312075, b0=0.27676723916904133, b1=4.891, xc=PW)
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)
dojo report does not contain trial: gbrv_fcc
Convergence of the phonon frequencies at $\Gamma$¶
The calculation is performed with the Wien2k relaxed parameters obtained from the deltafactor CIF files.
In [19]:
fig = report.plot_phonon_convergence(show=False)
dojo report does not contain trial: phgamma
GBRV EOS for the FCC structure¶
In [20]:
fig = report.plot_gbrv_eos(struct_type="fcc", show=False)
dojo report does not contain trial: gbrv_fcc
GBRV EOS for the BCC structure¶
In [21]:
fig = report.plot_gbrv_eos(struct_type="bcc", show=False)
dojo report does not contain trial: gbrv_bcc