PseudoDojo notebook for Xe¶
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_h_sr/Xe.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 Xe 54 9 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 6.0 4 2 10.0 5 0 2.0 5 1 6.0 # lmax 2 # l rc ep ncon nbas qcut 0 2.0 0.0 4 7 4.0 1 1.8 0.0 4 8 6.0 2 2.2 0.1 4 7 5.5 # lloc lpopt rc5 dvloc0 4 5 1.8 0.0 # l nproj debl 0 2 4.0 1 2 3.0 2 2 4.0 # icmod fcfact rcfact 3 8.0 1.23 # 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 519 dispersionless states [0] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1, eig=-13.607, occ=2.000 [1] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=2, eig=-13.607, occ=2.000 [2] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=3, eig=-13.607, occ=2.000 [3] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=87, eig=28.221, occ=0.000 [4] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=88, eig=28.221, occ=0.000 [5] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=89, eig=28.221, occ=0.000 [6] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=145, eig=41.649, occ=0.000 [7] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=146, eig=41.649, occ=0.000 [8] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=147, eig=41.649, occ=0.000 [9] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=233, eig=57.829, occ=0.000 [10] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=234, eig=57.829, occ=0.000 [11] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=235, eig=57.829, occ=0.000 [12] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=274, eig=66.914, occ=0.000 [13] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=293, eig=70.306, occ=0.000 [14] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=294, eig=70.306, occ=0.000 [15] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=295, eig=70.306, occ=0.000 [16] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=329, eig=74.312, occ=0.000 [17] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=330, eig=74.312, occ=0.000 [18] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=331, eig=74.565, occ=0.000 [19] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=332, eig=74.565, occ=0.000 [20] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=333, eig=74.565, occ=0.000 [21] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=334, eig=74.593, occ=0.000 [22] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=335, eig=74.805, occ=0.000 [23] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=336, eig=74.805, occ=0.000 [24] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=337, eig=74.805, occ=0.000 [25] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=338, eig=76.334, occ=0.000 [26] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=339, eig=76.334, occ=0.000 [27] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=340, eig=76.334, occ=0.000 [28] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=355, eig=79.327, occ=0.000 [29] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=364, eig=80.335, occ=0.000 [30] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=365, eig=80.335, occ=0.000 [31] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=366, eig=80.335, occ=0.000 [32] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=373, eig=81.534, occ=0.000 [33] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=374, eig=81.534, occ=0.000 [34] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=375, eig=81.534, occ=0.000 [35] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=385, eig=83.406, occ=0.000 [36] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=386, eig=83.406, occ=0.000 [37] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=387, eig=83.406, occ=0.000 [38] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=388, eig=83.442, occ=0.000 [39] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=389, eig=83.442, occ=0.000 [40] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=418, eig=88.006, occ=0.000 [41] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=419, eig=88.006, occ=0.000 [42] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=420, eig=88.006, occ=0.000 [43] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=427, eig=89.224, occ=0.000 [44] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=428, eig=89.224, occ=0.000 [45] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=429, eig=89.224, occ=0.000 [46] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=430, eig=89.263, occ=0.000 [47] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=431, eig=89.263, occ=0.000 [48] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=432, eig=89.263, occ=0.000 [49] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=439, eig=91.653, occ=0.000 [50] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=440, eig=91.653, occ=0.000 [51] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=441, eig=91.653, occ=0.000 [52] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=450, eig=93.121, occ=0.000 [53] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=451, eig=93.121, occ=0.000 [54] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=452, eig=93.121, occ=0.000 [55] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=453, eig=94.418, occ=0.000 [56] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=454, eig=94.418, occ=0.000 [57] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=455, eig=94.418, occ=0.000 [58] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=465, eig=96.044, occ=0.000 [59] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=466, eig=96.044, occ=0.000 [60] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=467, eig=96.044, occ=0.000 [61] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=468, eig=96.385, occ=0.000 [62] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=469, eig=96.385, occ=0.000 [63] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=471, eig=96.664, occ=0.000 [64] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=472, eig=96.664, occ=0.000 [65] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=473, eig=96.664, occ=0.000 [66] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=477, eig=97.917, occ=0.000 [67] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=478, eig=97.917, occ=0.000 [68] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=482, eig=99.093, occ=0.000 [69] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=483, eig=99.093, occ=0.000 [70] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=484, eig=99.093, occ=0.000 [71] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=485, eig=99.210, occ=0.000 [72] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=486, eig=99.210, occ=0.000 [73] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=487, eig=99.214, occ=0.000 [74] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=489, eig=100.838, occ=0.000 [75] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=490, eig=100.838, occ=0.000 [76] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=501, eig=102.613, occ=0.000 [77] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=502, eig=102.613, occ=0.000 [78] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=503, eig=102.613, occ=0.000 [79] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=506, eig=103.483, occ=0.000 [80] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=507, eig=103.483, occ=0.000 [81] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=508, eig=103.483, occ=0.000 [82] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=524, eig=106.530, occ=0.000 [83] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=525, eig=106.530, occ=0.000 [84] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=526, eig=106.530, occ=0.000 [85] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=530, eig=107.147, occ=0.000 [86] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=531, eig=107.147, occ=0.000 [87] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=532, eig=107.147, occ=0.000 [88] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=541, eig=107.824, occ=0.000 [89] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=545, eig=108.207, occ=0.000 [90] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=546, eig=108.207, occ=0.000 [91] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=547, eig=108.207, occ=0.000 [92] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=554, eig=109.424, occ=0.000 [93] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=555, eig=109.424, occ=0.000 [94] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=556, eig=109.424, occ=0.000 [95] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=557, eig=109.694, occ=0.000 [96] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=558, eig=109.694, occ=0.000 [97] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=559, eig=109.694, occ=0.000 [98] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=560, eig=109.904, occ=0.000 [99] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=561, eig=110.151, occ=0.000 [100] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=562, eig=110.151, occ=0.000 [101] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=563, eig=110.151, occ=0.000 [102] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=575, eig=111.437, occ=0.000 [103] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=576, eig=111.437, occ=0.000 [104] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=577, eig=111.437, occ=0.000 [105] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=578, eig=111.448, occ=0.000 [106] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=579, eig=111.448, occ=0.000 [107] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=584, eig=112.450, occ=0.000 [108] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=585, eig=112.630, occ=0.000 [109] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=586, eig=112.630, occ=0.000 [110] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=587, eig=112.630, occ=0.000 [111] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=594, eig=114.112, occ=0.000 [112] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=595, eig=114.112, occ=0.000 [113] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=599, eig=114.660, occ=0.000 [114] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=600, eig=114.683, occ=0.000 [115] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=601, eig=114.683, occ=0.000 [116] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=612, eig=115.664, occ=0.000 [117] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=613, eig=115.664, occ=0.000 [118] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=614, eig=115.664, occ=0.000 [119] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=615, eig=115.925, occ=0.000 [120] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=616, eig=115.925, occ=0.000 [121] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=620, eig=116.553, occ=0.000 [122] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=621, eig=116.656, occ=0.000 [123] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=622, eig=116.868, occ=0.000 [124] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=623, eig=116.868, occ=0.000 [125] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=624, eig=116.868, occ=0.000 [126] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=633, eig=118.119, occ=0.000 [127] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=634, eig=118.119, occ=0.000 [128] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=635, eig=118.119, occ=0.000 [129] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=636, eig=118.479, occ=0.000 [130] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=637, eig=118.479, occ=0.000 [131] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=638, eig=118.479, occ=0.000 [132] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=640, eig=119.149, occ=0.000 [133] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=641, eig=119.149, occ=0.000 [134] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=642, eig=119.149, occ=0.000 [135] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=655, eig=121.166, occ=0.000 [136] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=656, eig=121.166, occ=0.000 [137] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=657, eig=121.166, occ=0.000 [138] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=658, eig=121.254, occ=0.000 [139] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=659, eig=121.254, occ=0.000 [140] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=660, eig=121.254, occ=0.000 [141] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=661, eig=121.261, occ=0.000 [142] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=662, eig=121.261, occ=0.000 [143] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=663, eig=121.261, occ=0.000 [144] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=664, eig=121.418, occ=0.000 [145] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=665, eig=121.418, occ=0.000 [146] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=673, eig=122.596, occ=0.000 [147] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=674, eig=122.596, occ=0.000 [148] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=675, eig=122.596, occ=0.000 [149] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=676, eig=122.798, occ=0.000 [150] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=677, eig=122.798, occ=0.000 [151] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=678, eig=122.798, occ=0.000 [152] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=679, eig=122.969, occ=0.000 [153] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=686, eig=124.268, occ=0.000 [154] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=687, eig=124.268, occ=0.000 [155] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=688, eig=124.268, occ=0.000 [156] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=692, eig=125.013, occ=0.000 [157] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=693, eig=125.013, occ=0.000 [158] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=694, eig=125.013, occ=0.000 [159] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=701, eig=125.867, occ=0.000 [160] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=702, eig=125.867, occ=0.000 [161] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=703, eig=125.867, occ=0.000 [162] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=707, eig=126.509, occ=0.000 [163] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=708, eig=126.509, occ=0.000 [164] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=709, eig=126.509, occ=0.000 [165] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=725, eig=128.518, occ=0.000 [166] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=726, eig=128.518, occ=0.000 [167] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=748, eig=132.600, occ=0.000 [168] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=749, eig=132.600, occ=0.000 [169] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=750, eig=132.600, occ=0.000 [170] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=754, eig=133.557, occ=0.000 [171] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=755, eig=133.557, occ=0.000 [172] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=756, eig=133.557, occ=0.000 [173] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=757, eig=133.589, occ=0.000 [174] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=758, eig=133.589, occ=0.000 [175] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=759, eig=133.589, occ=0.000 [176] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=761, eig=134.935, occ=0.000 [177] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=762, eig=134.935, occ=0.000 [178] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=763, eig=134.935, occ=0.000 [179] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=764, eig=134.939, occ=0.000 [180] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=765, eig=134.939, occ=0.000 [181] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=766, eig=135.463, occ=0.000 [182] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=767, eig=135.463, occ=0.000 [183] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=768, eig=135.463, occ=0.000 [184] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=775, eig=137.127, occ=0.000 [185] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=776, eig=137.127, occ=0.000 [186] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=777, eig=137.127, occ=0.000 [187] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=779, eig=138.042, occ=0.000 [188] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=780, eig=138.042, occ=0.000 [189] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=781, eig=138.042, occ=0.000 [190] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=786, eig=138.961, occ=0.000 [191] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=787, eig=138.961, occ=0.000 [192] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=788, eig=138.961, occ=0.000 [193] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=789, eig=139.250, occ=0.000 [194] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=790, eig=139.250, occ=0.000 [195] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=791, eig=139.250, occ=0.000 [196] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=795, eig=139.657, occ=0.000 [197] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=796, eig=139.657, occ=0.000 [198] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=797, eig=139.657, occ=0.000 [199] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=798, eig=139.755, occ=0.000 [200] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=799, eig=139.755, occ=0.000 [201] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=805, eig=141.301, occ=0.000 [202] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=806, eig=141.301, occ=0.000 [203] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=807, eig=141.301, occ=0.000 [204] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=808, eig=141.873, occ=0.000 [205] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=809, eig=142.203, occ=0.000 [206] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=810, eig=142.203, occ=0.000 [207] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=811, eig=142.203, occ=0.000 [208] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=812, eig=142.234, occ=0.000 [209] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=813, eig=142.234, occ=0.000 [210] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=814, eig=142.234, occ=0.000 [211] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=821, eig=142.861, occ=0.000 [212] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=822, eig=142.861, occ=0.000 [213] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=823, eig=142.861, occ=0.000 [214] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=824, eig=142.967, occ=0.000 [215] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=828, eig=143.207, occ=0.000 [216] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=829, eig=143.207, occ=0.000 [217] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=833, eig=143.914, occ=0.000 [218] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=837, eig=144.796, occ=0.000 [219] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=838, eig=144.796, occ=0.000 [220] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=839, eig=144.825, occ=0.000 [221] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=840, eig=144.825, occ=0.000 [222] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=841, eig=144.825, occ=0.000 [223] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=843, eig=145.805, occ=0.000 [224] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=844, eig=145.805, occ=0.000 [225] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=845, eig=146.064, occ=0.000 [226] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=846, eig=146.064, occ=0.000 [227] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=847, eig=146.064, occ=0.000 [228] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=848, eig=146.117, occ=0.000 [229] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=849, eig=146.117, occ=0.000 [230] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=850, eig=146.117, occ=0.000 [231] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=851, eig=146.180, occ=0.000 [232] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=852, eig=146.180, occ=0.000 [233] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=856, eig=146.627, occ=0.000 [234] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=857, eig=146.699, occ=0.000 [235] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=858, eig=146.699, occ=0.000 [236] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=859, eig=146.844, occ=0.000 [237] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=860, eig=146.844, occ=0.000 [238] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=861, eig=146.844, occ=0.000 [239] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=863, eig=147.209, occ=0.000 [240] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=864, eig=147.385, occ=0.000 [241] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=865, eig=147.385, occ=0.000 [242] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=866, eig=147.385, occ=0.000 [243] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=870, eig=148.062, occ=0.000 [244] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=871, eig=148.062, occ=0.000 [245] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=872, eig=148.062, occ=0.000 [246] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=873, eig=148.490, occ=0.000 [247] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=874, eig=148.490, occ=0.000 [248] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=875, eig=148.490, occ=0.000 [249] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=879, eig=149.875, occ=0.000 [250] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=880, eig=149.875, occ=0.000 [251] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=881, eig=149.875, occ=0.000 [252] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=882, eig=149.996, occ=0.000 [253] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=883, eig=149.996, occ=0.000 [254] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=885, eig=150.283, occ=0.000 [255] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=886, eig=150.283, occ=0.000 [256] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=887, eig=150.283, occ=0.000 [257] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=888, eig=150.403, occ=0.000 [258] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=889, eig=150.403, occ=0.000 [259] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=893, eig=150.988, occ=0.000 [260] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=894, eig=150.988, occ=0.000 [261] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=895, eig=150.988, occ=0.000 [262] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=896, eig=151.033, occ=0.000 [263] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=905, eig=151.785, occ=0.000 [264] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=906, eig=151.949, occ=0.000 [265] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=907, eig=151.949, occ=0.000 [266] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=908, eig=152.231, occ=0.000 [267] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=909, eig=152.231, occ=0.000 [268] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=910, eig=152.231, occ=0.000 [269] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=911, eig=152.490, occ=0.000 [270] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=912, eig=152.490, occ=0.000 [271] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=913, eig=152.490, occ=0.000 [272] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=914, eig=152.607, occ=0.000 [273] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=915, eig=152.607, occ=0.000 [274] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=916, eig=153.214, occ=0.000 [275] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=917, eig=153.214, occ=0.000 [276] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=918, eig=153.214, occ=0.000 [277] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=919, eig=153.504, occ=0.000 [278] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=920, eig=153.504, occ=0.000 [279] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=921, eig=154.087, occ=0.000 [280] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=922, eig=154.347, occ=0.000 [281] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=923, eig=154.347, occ=0.000 [282] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=924, eig=154.347, occ=0.000 [283] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=925, eig=154.591, occ=0.000 [284] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=926, eig=154.591, occ=0.000 [285] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=929, eig=155.064, occ=0.000 [286] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=930, eig=155.064, occ=0.000 [287] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=931, eig=155.064, occ=0.000 [288] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=932, eig=155.086, occ=0.000 [289] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=933, eig=155.086, occ=0.000 [290] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=940, eig=155.786, occ=0.000 [291] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=941, eig=155.786, occ=0.000 [292] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=942, eig=155.786, occ=0.000 [293] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=947, eig=156.384, occ=0.000 [294] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=948, eig=156.384, occ=0.000 [295] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=952, eig=156.668, occ=0.000 [296] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=953, eig=156.796, occ=0.000 [297] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=954, eig=156.796, occ=0.000 [298] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=955, eig=156.796, occ=0.000 [299] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=956, eig=156.831, occ=0.000 [300] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=957, eig=156.831, occ=0.000 [301] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=961, eig=157.410, occ=0.000 [302] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=962, eig=157.410, occ=0.000 [303] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=963, eig=157.410, occ=0.000 [304] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=964, eig=157.939, occ=0.000 [305] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=965, eig=157.939, occ=0.000 [306] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=966, eig=157.939, occ=0.000 [307] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=968, eig=158.513, occ=0.000 [308] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=969, eig=158.513, occ=0.000 [309] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=970, eig=158.513, occ=0.000 [310] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=971, eig=158.673, occ=0.000 [311] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=972, eig=158.673, occ=0.000 [312] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=973, eig=158.673, occ=0.000 [313] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=974, eig=158.673, occ=0.000 [314] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=975, eig=158.673, occ=0.000 [315] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=979, eig=159.399, occ=0.000 [316] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=980, eig=159.837, occ=0.000 [317] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=981, eig=159.837, occ=0.000 [318] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=982, eig=159.837, occ=0.000 [319] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=983, eig=159.906, occ=0.000 [320] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=984, eig=159.906, occ=0.000 [321] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=985, eig=159.906, occ=0.000 [322] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=989, eig=160.984, occ=0.000 [323] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=990, eig=160.984, occ=0.000 [324] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=991, eig=161.130, occ=0.000 [325] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=992, eig=161.130, occ=0.000 [326] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=993, eig=161.130, occ=0.000 [327] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1003, eig=162.435, occ=0.000 [328] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1004, eig=162.435, occ=0.000 [329] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1005, eig=162.435, occ=0.000 [330] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1006, eig=162.759, occ=0.000 [331] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1007, eig=162.759, occ=0.000 [332] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1008, eig=162.759, occ=0.000 [333] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1009, eig=162.843, occ=0.000 [334] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1010, eig=162.843, occ=0.000 [335] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1011, eig=162.843, occ=0.000 [336] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1012, eig=163.586, occ=0.000 [337] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1013, eig=163.805, occ=0.000 [338] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1014, eig=163.805, occ=0.000 [339] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1015, eig=163.805, occ=0.000 [340] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1016, eig=163.816, occ=0.000 [341] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1017, eig=163.816, occ=0.000 [342] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1021, eig=164.403, occ=0.000 [343] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1022, eig=164.712, occ=0.000 [344] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1023, eig=164.712, occ=0.000 [345] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1024, eig=164.712, occ=0.000 [346] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1025, eig=164.739, occ=0.000 [347] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1026, eig=164.739, occ=0.000 [348] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1027, eig=164.739, occ=0.000 [349] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1031, eig=165.458, occ=0.000 [350] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1032, eig=165.458, occ=0.000 [351] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1033, eig=165.587, occ=0.000 [352] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1034, eig=165.587, occ=0.000 [353] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1035, eig=165.587, occ=0.000 [354] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1037, eig=166.063, occ=0.000 [355] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1038, eig=166.063, occ=0.000 [356] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1039, eig=166.063, occ=0.000 [357] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1040, eig=166.341, occ=0.000 [358] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1041, eig=166.341, occ=0.000 [359] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1042, eig=166.341, occ=0.000 [360] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1045, eig=167.027, occ=0.000 [361] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1046, eig=167.027, occ=0.000 [362] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1047, eig=167.027, occ=0.000 [363] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1048, eig=167.785, occ=0.000 [364] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1049, eig=167.785, occ=0.000 [365] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1050, eig=167.785, occ=0.000 [366] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1051, eig=168.621, occ=0.000 [367] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1052, eig=168.621, occ=0.000 [368] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1053, eig=168.621, occ=0.000 [369] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1058, eig=169.058, occ=0.000 [370] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1059, eig=169.058, occ=0.000 [371] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1060, eig=169.058, occ=0.000 [372] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1061, eig=169.516, occ=0.000 [373] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1062, eig=169.516, occ=0.000 [374] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1063, eig=169.516, occ=0.000 [375] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1070, eig=170.481, occ=0.000 [376] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1071, eig=170.481, occ=0.000 [377] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1072, eig=170.481, occ=0.000 [378] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1073, eig=170.769, occ=0.000 [379] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1074, eig=170.769, occ=0.000 [380] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1075, eig=170.808, occ=0.000 [381] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1077, eig=171.489, occ=0.000 [382] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1078, eig=171.489, occ=0.000 [383] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1085, eig=171.956, occ=0.000 [384] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1086, eig=171.956, occ=0.000 [385] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1087, eig=171.956, occ=0.000 [386] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1088, eig=172.148, occ=0.000 [387] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1089, eig=172.148, occ=0.000 [388] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1090, eig=172.148, occ=0.000 [389] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1093, eig=172.959, occ=0.000 [390] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1094, eig=172.959, occ=0.000 [391] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1095, eig=172.959, occ=0.000 [392] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1097, eig=173.328, occ=0.000 [393] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1098, eig=173.328, occ=0.000 [394] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1099, eig=173.328, occ=0.000 [395] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1100, eig=173.334, occ=0.000 [396] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1101, eig=173.334, occ=0.000 [397] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1102, eig=173.334, occ=0.000 [398] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1104, eig=173.717, occ=0.000 [399] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1105, eig=173.717, occ=0.000 [400] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1106, eig=173.717, occ=0.000 [401] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1107, eig=173.975, occ=0.000 [402] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1108, eig=173.975, occ=0.000 [403] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1109, eig=173.975, occ=0.000 [404] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1110, eig=174.162, occ=0.000 [405] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1111, eig=174.162, occ=0.000 [406] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1112, eig=174.162, occ=0.000 [407] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1113, eig=174.264, occ=0.000 [408] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1114, eig=174.264, occ=0.000 [409] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1115, eig=174.264, occ=0.000 [410] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1116, eig=174.557, occ=0.000 [411] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1117, eig=174.557, occ=0.000 [412] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1118, eig=175.018, occ=0.000 [413] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1119, eig=175.018, occ=0.000 [414] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1120, eig=175.018, occ=0.000 [415] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1121, eig=175.084, occ=0.000 [416] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1122, eig=175.084, occ=0.000 [417] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1123, eig=175.200, occ=0.000 [418] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1124, eig=175.200, occ=0.000 [419] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1125, eig=175.200, occ=0.000 [420] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1126, eig=175.255, occ=0.000 [421] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1130, eig=175.887, occ=0.000 [422] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1131, eig=175.887, occ=0.000 [423] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1132, eig=176.052, occ=0.000 [424] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1133, eig=176.052, occ=0.000 [425] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1134, eig=176.052, occ=0.000 [426] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1135, eig=176.070, occ=0.000 [427] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1136, eig=176.070, occ=0.000 [428] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1137, eig=176.070, occ=0.000 [429] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1141, eig=176.943, occ=0.000 [430] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1142, eig=176.943, occ=0.000 [431] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1143, eig=176.943, occ=0.000 [432] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1144, eig=177.100, occ=0.000 [433] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1145, eig=177.100, occ=0.000 [434] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1146, eig=177.100, occ=0.000 [435] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1147, eig=177.412, occ=0.000 [436] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1148, eig=177.412, occ=0.000 [437] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1149, eig=177.412, occ=0.000 [438] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1150, eig=177.426, occ=0.000 [439] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1151, eig=177.562, occ=0.000 [440] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1152, eig=177.562, occ=0.000 [441] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1153, eig=177.562, occ=0.000 [442] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1154, eig=177.616, occ=0.000 [443] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1155, eig=177.616, occ=0.000 [444] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1156, eig=177.662, occ=0.000 [445] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1157, eig=177.662, occ=0.000 [446] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1158, eig=177.662, occ=0.000 [447] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1160, eig=178.341, occ=0.000 [448] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1161, eig=178.341, occ=0.000 [449] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1162, eig=178.341, occ=0.000 [450] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1172, eig=179.368, occ=0.000 [451] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1173, eig=179.368, occ=0.000 [452] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1174, eig=179.384, occ=0.000 [453] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1175, eig=179.384, occ=0.000 [454] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1176, eig=179.384, occ=0.000 [455] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1177, eig=179.469, occ=0.000 [456] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1178, eig=179.469, occ=0.000 [457] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1179, eig=179.469, occ=0.000 [458] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1181, eig=179.997, occ=0.000 [459] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1182, eig=179.997, occ=0.000 [460] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1183, eig=179.997, occ=0.000 [461] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1184, eig=180.029, occ=0.000 [462] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1185, eig=180.029, occ=0.000 [463] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1186, eig=181.053, occ=0.000 [464] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1187, eig=181.053, occ=0.000 [465] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1188, eig=181.053, occ=0.000 [466] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1189, eig=181.239, occ=0.000 [467] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1190, eig=181.239, occ=0.000 [468] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1191, eig=181.239, occ=0.000 [469] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1195, eig=181.337, occ=0.000 [470] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1198, eig=182.500, occ=0.000 [471] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1199, eig=182.500, occ=0.000 [472] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1200, eig=182.500, occ=0.000 [473] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1201, eig=182.621, occ=0.000 [474] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1205, eig=182.972, occ=0.000 [475] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1206, eig=182.972, occ=0.000 [476] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1207, eig=182.972, occ=0.000 [477] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1208, eig=183.201, occ=0.000 [478] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1209, eig=183.201, occ=0.000 [479] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1210, eig=183.201, occ=0.000 [480] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1211, eig=183.202, occ=0.000 [481] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1212, eig=183.363, occ=0.000 [482] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1223, eig=185.273, occ=0.000 [483] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1224, eig=185.273, occ=0.000 [484] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1225, eig=185.273, occ=0.000 [485] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1229, eig=185.601, occ=0.000 [486] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1232, eig=186.044, occ=0.000 [487] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1233, eig=186.044, occ=0.000 [488] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1234, eig=186.044, occ=0.000 [489] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1235, eig=186.134, occ=0.000 [490] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1236, eig=186.134, occ=0.000 [491] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1238, eig=186.476, occ=0.000 [492] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1239, eig=186.476, occ=0.000 [493] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1240, eig=186.496, occ=0.000 [494] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1241, eig=186.496, occ=0.000 [495] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1242, eig=186.496, occ=0.000 [496] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1243, eig=187.026, occ=0.000 [497] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1244, eig=187.026, occ=0.000 [498] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1245, eig=187.026, occ=0.000 [499] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1246, eig=188.145, occ=0.000 [500] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1247, eig=188.146, occ=0.000 [501] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1248, eig=188.147, occ=0.000 [502] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1249, eig=188.423, occ=0.000 [503] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1250, eig=188.425, occ=0.000 [504] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1251, eig=188.437, occ=0.000 [505] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1252, eig=188.479, occ=0.000 [506] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1253, eig=188.480, occ=0.000 [507] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1254, eig=188.483, occ=0.000 [508] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1255, eig=188.546, occ=0.000 [509] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1256, eig=188.546, occ=0.000 [510] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1257, eig=188.549, occ=0.000 [511] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1261, eig=189.562, occ=0.000 [512] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1262, eig=189.573, occ=0.000 [513] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1263, eig=189.612, occ=0.000 [514] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1264, eig=189.641, occ=0.000 [515] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1265, eig=189.693, occ=0.000 [516] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1266, eig=189.731, occ=0.000 [517] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1267, eig=189.800, occ=0.000 [518] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1268, eig=189.828, 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='Xe', v0=50.01611, b0=0.039259092401805695, b1=6.595, 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='Xe', v0=50.01611, b0=0.039259092401805695, b1=6.595, 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