PseudoDojo notebook for Ar¶
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/pbesol_h_sr/Ar.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 Ar 18 3 2 -116133 psp8 # n l f 1 0 2.0 2 0 2.0 2 1 6.0 3 0 2.0 3 1 6.0 # lmax 2 # l rc ep ncon nbas qcut 0 1.55 0.0 4 8 8.2 1 1.55 0.0 4 8 8.2 2 1.55 0.1 4 8 8.2 # lloc lpopt rc5 dvloc0 4 5 1.5 0.0 # l nproj debl 0 2 1.5 1 2 1.5 2 2 1.0 # icmod fcfact rcfact 3 7.0 1.25 # epsh1 epsh2 depsh -12.0 12.0 0.02 # rlmax drl 4.0 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 525 dispersionless states [0] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=0, eig=-21.330, occ=2.000 [1] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1, eig=-21.256, occ=2.000 [2] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=2, eig=-21.256, occ=2.000 [3] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=3, eig=-21.256, occ=2.000 [4] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=4, eig=-7.586, occ=2.000 [5] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=5, eig=-7.586, occ=2.000 [6] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=6, eig=-7.586, occ=2.000 [7] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=7, eig=-7.274, occ=2.000 [8] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=8, eig=-7.274, occ=2.000 [9] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=9, eig=-7.274, occ=2.000 [10] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=10, eig=-7.261, occ=2.000 [11] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=11, eig=-7.261, occ=2.000 [12] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=12, eig=-7.261, occ=2.000 [13] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=13, eig=-7.100, occ=2.000 [14] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=14, eig=-7.079, occ=2.000 [15] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=15, eig=-7.079, occ=2.000 [16] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=40, eig=11.880, occ=0.000 [17] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=41, eig=11.880, occ=0.000 [18] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=42, eig=11.880, occ=0.000 [19] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=72, eig=21.659, occ=0.000 [20] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=73, eig=21.659, occ=0.000 [21] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=74, eig=21.659, occ=0.000 [22] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=149, eig=39.509, occ=0.000 [23] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=150, eig=39.509, occ=0.000 [24] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=151, eig=39.509, occ=0.000 [25] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=193, eig=47.534, occ=0.000 [26] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=194, eig=47.534, occ=0.000 [27] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=195, eig=47.534, occ=0.000 [28] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=226, eig=54.376, occ=0.000 [29] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=227, eig=54.376, occ=0.000 [30] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=228, eig=54.376, occ=0.000 [31] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=232, eig=55.760, occ=0.000 [32] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=233, eig=55.760, occ=0.000 [33] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=234, eig=55.760, occ=0.000 [34] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=250, eig=57.758, occ=0.000 [35] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=251, eig=57.758, occ=0.000 [36] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=252, eig=57.758, occ=0.000 [37] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=344, eig=74.892, occ=0.000 [38] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=345, eig=74.892, occ=0.000 [39] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=355, eig=76.115, occ=0.000 [40] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=362, eig=77.203, occ=0.000 [41] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=363, eig=77.203, occ=0.000 [42] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=364, eig=77.203, occ=0.000 [43] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=365, eig=77.206, occ=0.000 [44] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=366, eig=77.206, occ=0.000 [45] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=367, eig=77.206, occ=0.000 [46] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=387, eig=80.404, occ=0.000 [47] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=388, eig=80.404, occ=0.000 [48] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=398, eig=82.046, occ=0.000 [49] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=399, eig=82.046, occ=0.000 [50] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=411, eig=83.142, occ=0.000 [51] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=412, eig=83.142, occ=0.000 [52] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=413, eig=83.142, occ=0.000 [53] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=414, eig=83.202, occ=0.000 [54] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=415, eig=83.202, occ=0.000 [55] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=428, eig=86.332, occ=0.000 [56] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=429, eig=86.332, occ=0.000 [57] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=430, eig=86.332, occ=0.000 [58] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=441, eig=87.959, occ=0.000 [59] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=442, eig=87.959, occ=0.000 [60] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=443, eig=87.959, occ=0.000 [61] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=449, eig=89.606, occ=0.000 [62] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=450, eig=89.606, occ=0.000 [63] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=451, eig=89.606, occ=0.000 [64] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=457, eig=89.901, occ=0.000 [65] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=458, eig=89.901, occ=0.000 [66] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=459, eig=89.901, occ=0.000 [67] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=463, eig=91.235, occ=0.000 [68] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=464, eig=91.235, occ=0.000 [69] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=465, eig=91.235, occ=0.000 [70] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=466, eig=91.543, occ=0.000 [71] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=467, eig=91.543, occ=0.000 [72] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=468, eig=91.543, occ=0.000 [73] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=472, eig=92.804, occ=0.000 [74] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=473, eig=92.804, occ=0.000 [75] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=474, eig=92.804, occ=0.000 [76] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=475, eig=93.592, occ=0.000 [77] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=481, eig=94.678, occ=0.000 [78] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=482, eig=94.859, occ=0.000 [79] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=483, eig=94.859, occ=0.000 [80] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=484, eig=94.859, occ=0.000 [81] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=485, eig=94.860, occ=0.000 [82] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=486, eig=94.860, occ=0.000 [83] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=502, eig=98.531, occ=0.000 [84] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=503, eig=98.531, occ=0.000 [85] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=504, eig=98.531, occ=0.000 [86] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=509, eig=99.041, occ=0.000 [87] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=510, eig=99.041, occ=0.000 [88] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=516, eig=100.918, occ=0.000 [89] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=517, eig=100.918, occ=0.000 [90] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=518, eig=100.918, occ=0.000 [91] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=519, eig=101.051, occ=0.000 [92] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=520, eig=101.051, occ=0.000 [93] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=523, eig=102.000, occ=0.000 [94] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=524, eig=102.000, occ=0.000 [95] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=525, eig=102.000, occ=0.000 [96] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=526, eig=102.048, occ=0.000 [97] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=527, eig=102.048, occ=0.000 [98] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=528, eig=102.048, occ=0.000 [99] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=532, eig=103.366, occ=0.000 [100] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=533, eig=103.366, occ=0.000 [101] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=534, eig=103.366, occ=0.000 [102] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=546, eig=105.115, occ=0.000 [103] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=547, eig=105.115, occ=0.000 [104] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=548, eig=105.115, occ=0.000 [105] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=552, eig=105.745, occ=0.000 [106] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=553, eig=105.745, occ=0.000 [107] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=554, eig=105.745, occ=0.000 [108] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=555, eig=105.753, occ=0.000 [109] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=556, eig=105.753, occ=0.000 [110] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=557, eig=105.753, occ=0.000 [111] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=560, eig=106.041, occ=0.000 [112] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=561, eig=106.041, occ=0.000 [113] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=562, eig=106.239, occ=0.000 [114] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=563, eig=106.239, occ=0.000 [115] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=564, eig=106.239, occ=0.000 [116] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=565, eig=106.347, occ=0.000 [117] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=566, eig=106.347, occ=0.000 [118] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=567, eig=106.347, occ=0.000 [119] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=568, eig=106.916, occ=0.000 [120] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=569, eig=106.916, occ=0.000 [121] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=570, eig=106.916, occ=0.000 [122] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=575, eig=107.763, occ=0.000 [123] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=576, eig=107.763, occ=0.000 [124] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=577, eig=107.763, occ=0.000 [125] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=578, eig=108.263, occ=0.000 [126] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=579, eig=108.291, occ=0.000 [127] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=580, eig=108.291, occ=0.000 [128] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=599, eig=110.331, occ=0.000 [129] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=600, eig=110.604, occ=0.000 [130] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=601, eig=110.604, occ=0.000 [131] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=602, eig=110.604, occ=0.000 [132] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=609, eig=111.219, occ=0.000 [133] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=610, eig=111.219, occ=0.000 [134] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=611, eig=111.287, occ=0.000 [135] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=612, eig=111.287, occ=0.000 [136] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=613, eig=111.287, occ=0.000 [137] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=624, eig=113.128, occ=0.000 [138] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=625, eig=113.128, occ=0.000 [139] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=626, eig=113.475, occ=0.000 [140] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=634, eig=114.987, occ=0.000 [141] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=635, eig=114.987, occ=0.000 [142] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=636, eig=114.987, occ=0.000 [143] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=643, eig=115.970, occ=0.000 [144] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=644, eig=115.970, occ=0.000 [145] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=645, eig=115.970, occ=0.000 [146] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=652, eig=116.540, occ=0.000 [147] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=653, eig=116.540, occ=0.000 [148] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=654, eig=116.540, occ=0.000 [149] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=655, eig=116.560, occ=0.000 [150] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=656, eig=116.560, occ=0.000 [151] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=664, eig=117.735, occ=0.000 [152] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=665, eig=117.735, occ=0.000 [153] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=666, eig=117.735, occ=0.000 [154] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=690, eig=121.027, occ=0.000 [155] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=691, eig=121.027, occ=0.000 [156] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=692, eig=121.027, occ=0.000 [157] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=693, eig=121.235, occ=0.000 [158] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=694, eig=121.235, occ=0.000 [159] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=695, eig=121.235, occ=0.000 [160] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=696, eig=121.438, occ=0.000 [161] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=697, eig=121.438, occ=0.000 [162] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=698, eig=121.438, occ=0.000 [163] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=699, eig=121.517, occ=0.000 [164] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=700, eig=121.517, occ=0.000 [165] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=701, eig=121.517, occ=0.000 [166] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=702, eig=121.877, occ=0.000 [167] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=703, eig=121.877, occ=0.000 [168] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=704, eig=121.877, occ=0.000 [169] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=705, eig=122.186, occ=0.000 [170] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=706, eig=122.186, occ=0.000 [171] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=707, eig=122.186, occ=0.000 [172] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=720, eig=124.054, occ=0.000 [173] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=721, eig=124.054, occ=0.000 [174] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=722, eig=124.054, occ=0.000 [175] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=723, eig=124.157, occ=0.000 [176] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=724, eig=124.157, occ=0.000 [177] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=725, eig=124.157, occ=0.000 [178] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=726, eig=124.494, occ=0.000 [179] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=727, eig=124.494, occ=0.000 [180] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=728, eig=124.494, occ=0.000 [181] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=729, eig=125.222, occ=0.000 [182] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=730, eig=125.396, occ=0.000 [183] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=731, eig=125.396, occ=0.000 [184] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=735, eig=126.170, occ=0.000 [185] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=736, eig=126.170, occ=0.000 [186] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=737, eig=126.170, occ=0.000 [187] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=738, eig=126.198, occ=0.000 [188] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=739, eig=126.198, occ=0.000 [189] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=740, eig=126.198, occ=0.000 [190] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=741, eig=126.452, occ=0.000 [191] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=742, eig=126.734, occ=0.000 [192] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=743, eig=126.734, occ=0.000 [193] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=744, eig=126.734, occ=0.000 [194] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=745, eig=126.901, occ=0.000 [195] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=746, eig=126.901, occ=0.000 [196] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=747, eig=126.901, occ=0.000 [197] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=748, eig=126.944, occ=0.000 [198] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=749, eig=126.944, occ=0.000 [199] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=756, eig=128.502, occ=0.000 [200] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=757, eig=128.502, occ=0.000 [201] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=758, eig=128.502, occ=0.000 [202] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=759, eig=128.671, occ=0.000 [203] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=760, eig=128.671, occ=0.000 [204] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=761, eig=128.671, occ=0.000 [205] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=762, eig=129.414, occ=0.000 [206] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=763, eig=129.414, occ=0.000 [207] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=764, eig=129.414, occ=0.000 [208] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=765, eig=129.862, occ=0.000 [209] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=766, eig=129.862, occ=0.000 [210] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=767, eig=129.862, occ=0.000 [211] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=771, eig=132.351, occ=0.000 [212] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=772, eig=132.351, occ=0.000 [213] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=773, eig=132.351, occ=0.000 [214] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=774, eig=132.426, occ=0.000 [215] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=775, eig=132.426, occ=0.000 [216] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=776, eig=132.620, occ=0.000 [217] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=777, eig=132.620, occ=0.000 [218] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=778, eig=132.620, occ=0.000 [219] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=779, eig=133.282, occ=0.000 [220] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=780, eig=133.872, occ=0.000 [221] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=781, eig=133.975, occ=0.000 [222] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=782, eig=133.975, occ=0.000 [223] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=783, eig=133.975, occ=0.000 [224] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=787, eig=134.115, occ=0.000 [225] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=788, eig=134.115, occ=0.000 [226] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=789, eig=134.115, occ=0.000 [227] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=790, eig=134.307, occ=0.000 [228] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=791, eig=134.307, occ=0.000 [229] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=792, eig=135.708, occ=0.000 [230] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=793, eig=135.708, occ=0.000 [231] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=794, eig=135.708, occ=0.000 [232] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=804, eig=136.935, occ=0.000 [233] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=805, eig=136.935, occ=0.000 [234] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=806, eig=136.935, occ=0.000 [235] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=810, eig=137.232, occ=0.000 [236] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=811, eig=137.232, occ=0.000 [237] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=812, eig=137.232, occ=0.000 [238] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=813, eig=138.010, occ=0.000 [239] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=819, eig=138.427, occ=0.000 [240] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=820, eig=138.658, occ=0.000 [241] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=821, eig=138.658, occ=0.000 [242] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=822, eig=138.658, occ=0.000 [243] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=823, eig=139.036, occ=0.000 [244] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=824, eig=139.036, occ=0.000 [245] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=825, eig=139.036, occ=0.000 [246] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=826, eig=139.215, occ=0.000 [247] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=827, eig=139.215, occ=0.000 [248] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=828, eig=139.215, occ=0.000 [249] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=829, eig=140.010, occ=0.000 [250] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=830, eig=140.010, occ=0.000 [251] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=831, eig=140.028, occ=0.000 [252] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=832, eig=140.028, occ=0.000 [253] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=833, eig=140.028, occ=0.000 [254] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=840, eig=140.880, occ=0.000 [255] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=841, eig=140.880, occ=0.000 [256] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=842, eig=140.880, occ=0.000 [257] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=843, eig=140.891, occ=0.000 [258] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=847, eig=141.726, occ=0.000 [259] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=848, eig=141.726, occ=0.000 [260] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=849, eig=141.726, occ=0.000 [261] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=862, eig=142.584, occ=0.000 [262] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=863, eig=142.584, occ=0.000 [263] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=864, eig=142.858, occ=0.000 [264] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=865, eig=142.858, occ=0.000 [265] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=866, eig=142.858, occ=0.000 [266] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=867, eig=142.901, occ=0.000 [267] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=871, eig=143.426, occ=0.000 [268] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=872, eig=143.426, occ=0.000 [269] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=873, eig=143.683, occ=0.000 [270] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=874, eig=143.963, occ=0.000 [271] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=875, eig=143.963, occ=0.000 [272] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=876, eig=143.963, occ=0.000 [273] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=877, eig=144.168, occ=0.000 [274] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=878, eig=144.168, occ=0.000 [275] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=879, eig=144.168, occ=0.000 [276] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=880, eig=144.324, occ=0.000 [277] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=881, eig=144.324, occ=0.000 [278] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=886, eig=145.141, occ=0.000 [279] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=890, eig=145.336, occ=0.000 [280] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=891, eig=145.336, occ=0.000 [281] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=894, eig=145.794, occ=0.000 [282] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=895, eig=145.794, occ=0.000 [283] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=896, eig=145.794, occ=0.000 [284] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=897, eig=146.396, occ=0.000 [285] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=898, eig=146.396, occ=0.000 [286] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=899, eig=146.396, occ=0.000 [287] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=900, eig=146.491, occ=0.000 [288] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=904, eig=146.814, occ=0.000 [289] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=905, eig=146.814, occ=0.000 [290] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=912, eig=147.685, occ=0.000 [291] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=913, eig=147.740, occ=0.000 [292] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=914, eig=147.740, occ=0.000 [293] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=915, eig=147.740, occ=0.000 [294] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=918, eig=148.799, occ=0.000 [295] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=919, eig=148.799, occ=0.000 [296] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=920, eig=148.799, occ=0.000 [297] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=921, eig=148.862, occ=0.000 [298] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=928, eig=150.175, occ=0.000 [299] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=929, eig=150.175, occ=0.000 [300] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=930, eig=150.306, occ=0.000 [301] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=931, eig=150.306, occ=0.000 [302] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=932, eig=150.306, occ=0.000 [303] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=936, eig=150.942, occ=0.000 [304] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=937, eig=150.942, occ=0.000 [305] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=941, eig=151.271, occ=0.000 [306] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=942, eig=151.416, occ=0.000 [307] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=943, eig=151.416, occ=0.000 [308] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=944, eig=151.416, occ=0.000 [309] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=945, eig=151.648, occ=0.000 [310] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=951, eig=151.887, occ=0.000 [311] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=952, eig=151.887, occ=0.000 [312] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=953, eig=151.887, occ=0.000 [313] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=954, eig=152.443, occ=0.000 [314] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=955, eig=152.443, occ=0.000 [315] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=956, eig=152.443, occ=0.000 [316] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=957, eig=152.948, occ=0.000 [317] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=961, eig=153.572, occ=0.000 [318] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=962, eig=153.572, occ=0.000 [319] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=963, eig=153.751, occ=0.000 [320] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=964, eig=153.751, occ=0.000 [321] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=965, eig=153.751, occ=0.000 [322] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=966, eig=153.992, occ=0.000 [323] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=967, eig=154.074, occ=0.000 [324] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=968, eig=154.074, occ=0.000 [325] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=969, eig=154.074, occ=0.000 [326] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=970, eig=154.433, occ=0.000 [327] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=971, eig=154.433, occ=0.000 [328] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=972, eig=154.433, occ=0.000 [329] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=973, eig=154.549, occ=0.000 [330] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=974, eig=154.549, occ=0.000 [331] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=975, eig=154.549, occ=0.000 [332] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=977, eig=155.042, occ=0.000 [333] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=978, eig=155.042, occ=0.000 [334] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=979, eig=155.042, occ=0.000 [335] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=980, eig=155.589, occ=0.000 [336] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=981, eig=155.589, occ=0.000 [337] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=982, eig=155.589, occ=0.000 [338] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=985, eig=156.076, occ=0.000 [339] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=986, eig=156.076, occ=0.000 [340] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=987, eig=156.076, occ=0.000 [341] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=988, eig=156.148, occ=0.000 [342] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=989, eig=156.148, occ=0.000 [343] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=990, eig=156.303, occ=0.000 [344] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=991, eig=156.303, occ=0.000 [345] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=992, eig=156.303, occ=0.000 [346] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=993, eig=157.152, occ=0.000 [347] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=994, eig=157.152, occ=0.000 [348] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=995, eig=157.152, occ=0.000 [349] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=996, eig=157.193, occ=0.000 [350] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=997, eig=157.193, occ=0.000 [351] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=998, eig=157.193, occ=0.000 [352] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=999, eig=157.655, occ=0.000 [353] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1000, eig=157.655, occ=0.000 [354] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1001, eig=157.655, occ=0.000 [355] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1005, eig=158.178, occ=0.000 [356] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1006, eig=158.178, occ=0.000 [357] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1007, eig=158.178, occ=0.000 [358] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1008, eig=158.488, occ=0.000 [359] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1009, eig=158.488, occ=0.000 [360] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1010, eig=158.488, occ=0.000 [361] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1014, eig=159.028, occ=0.000 [362] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1015, eig=159.100, occ=0.000 [363] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1016, eig=159.100, occ=0.000 [364] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1017, eig=159.387, occ=0.000 [365] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1018, eig=159.387, occ=0.000 [366] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1019, eig=159.387, occ=0.000 [367] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1020, eig=159.807, occ=0.000 [368] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1021, eig=159.807, occ=0.000 [369] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1022, eig=159.807, occ=0.000 [370] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1023, eig=160.086, occ=0.000 [371] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1024, eig=160.086, occ=0.000 [372] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1025, eig=160.086, occ=0.000 [373] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1026, eig=160.846, occ=0.000 [374] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1027, eig=160.846, occ=0.000 [375] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1028, eig=160.846, occ=0.000 [376] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1033, eig=161.476, occ=0.000 [377] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1034, eig=161.476, occ=0.000 [378] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1036, eig=162.404, occ=0.000 [379] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1037, eig=162.404, occ=0.000 [380] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1038, eig=162.404, occ=0.000 [381] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1042, eig=162.977, occ=0.000 [382] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1043, eig=162.977, occ=0.000 [383] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1044, eig=162.977, occ=0.000 [384] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1048, eig=163.475, occ=0.000 [385] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1049, eig=163.475, occ=0.000 [386] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1050, eig=163.475, occ=0.000 [387] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1051, eig=163.603, occ=0.000 [388] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1052, eig=163.603, occ=0.000 [389] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1053, eig=163.674, occ=0.000 [390] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1054, eig=163.674, occ=0.000 [391] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1055, eig=163.674, occ=0.000 [392] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1056, eig=163.946, occ=0.000 [393] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1057, eig=163.946, occ=0.000 [394] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1058, eig=164.155, occ=0.000 [395] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1059, eig=164.155, occ=0.000 [396] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1060, eig=164.155, occ=0.000 [397] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1061, eig=164.161, occ=0.000 [398] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1062, eig=164.161, occ=0.000 [399] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1068, eig=165.038, occ=0.000 [400] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1069, eig=165.038, occ=0.000 [401] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1070, eig=165.038, occ=0.000 [402] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1071, eig=166.052, occ=0.000 [403] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1072, eig=166.052, occ=0.000 [404] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1073, eig=166.052, occ=0.000 [405] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1077, eig=167.241, occ=0.000 [406] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1078, eig=167.241, occ=0.000 [407] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1079, eig=167.241, occ=0.000 [408] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1089, eig=167.902, occ=0.000 [409] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1093, eig=168.388, occ=0.000 [410] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1094, eig=168.388, occ=0.000 [411] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1095, eig=168.388, occ=0.000 [412] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1096, eig=168.690, occ=0.000 [413] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1097, eig=168.690, occ=0.000 [414] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1098, eig=168.690, occ=0.000 [415] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1099, eig=168.692, occ=0.000 [416] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1100, eig=168.692, occ=0.000 [417] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1101, eig=168.692, occ=0.000 [418] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1102, eig=168.984, occ=0.000 [419] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1105, eig=169.155, occ=0.000 [420] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1106, eig=169.155, occ=0.000 [421] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1107, eig=169.155, occ=0.000 [422] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1114, eig=170.163, occ=0.000 [423] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1115, eig=170.163, occ=0.000 [424] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1116, eig=170.163, occ=0.000 [425] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1117, eig=170.496, occ=0.000 [426] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1118, eig=170.496, occ=0.000 [427] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1119, eig=170.496, occ=0.000 [428] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1120, eig=170.556, occ=0.000 [429] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1121, eig=170.580, occ=0.000 [430] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1122, eig=170.580, occ=0.000 [431] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1126, eig=170.986, occ=0.000 [432] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1127, eig=170.986, occ=0.000 [433] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1128, eig=170.986, occ=0.000 [434] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1134, eig=171.479, occ=0.000 [435] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1135, eig=171.479, occ=0.000 [436] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1136, eig=171.479, occ=0.000 [437] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1137, eig=171.984, occ=0.000 [438] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1138, eig=171.984, occ=0.000 [439] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1139, eig=171.984, occ=0.000 [440] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1140, eig=172.445, occ=0.000 [441] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1141, eig=173.176, occ=0.000 [442] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1142, eig=173.176, occ=0.000 [443] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1143, eig=173.176, occ=0.000 [444] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1144, eig=173.214, occ=0.000 [445] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1145, eig=173.214, occ=0.000 [446] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1146, eig=173.214, occ=0.000 [447] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1147, eig=173.235, occ=0.000 [448] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1148, eig=173.235, occ=0.000 [449] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1149, eig=173.235, occ=0.000 [450] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1150, eig=173.348, occ=0.000 [451] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1151, eig=173.348, occ=0.000 [452] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1152, eig=173.348, occ=0.000 [453] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1153, eig=173.466, occ=0.000 [454] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1154, eig=173.466, occ=0.000 [455] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1158, eig=174.156, occ=0.000 [456] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1159, eig=174.156, occ=0.000 [457] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1160, eig=174.156, occ=0.000 [458] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1161, eig=174.188, occ=0.000 [459] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1162, eig=174.188, occ=0.000 [460] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1163, eig=174.188, occ=0.000 [461] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1164, eig=174.334, occ=0.000 [462] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1165, eig=174.445, occ=0.000 [463] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1166, eig=174.445, occ=0.000 [464] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1167, eig=174.445, occ=0.000 [465] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1168, eig=174.447, occ=0.000 [466] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1169, eig=174.447, occ=0.000 [467] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1170, eig=174.654, occ=0.000 [468] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1171, eig=174.710, occ=0.000 [469] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1172, eig=174.710, occ=0.000 [470] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1173, eig=174.710, occ=0.000 [471] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1174, eig=174.713, occ=0.000 [472] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1175, eig=174.713, occ=0.000 [473] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1176, eig=174.713, occ=0.000 [474] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1180, eig=175.408, occ=0.000 [475] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1181, eig=175.408, occ=0.000 [476] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1182, eig=175.408, occ=0.000 [477] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1183, eig=176.001, occ=0.000 [478] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1184, eig=176.001, occ=0.000 [479] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1185, eig=176.107, occ=0.000 [480] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1186, eig=176.107, occ=0.000 [481] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1187, eig=176.107, occ=0.000 [482] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1188, eig=176.196, occ=0.000 [483] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1189, eig=176.196, occ=0.000 [484] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1190, eig=176.196, occ=0.000 [485] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1191, eig=176.478, occ=0.000 [486] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1192, eig=177.043, occ=0.000 [487] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1193, eig=177.043, occ=0.000 [488] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1194, eig=177.043, occ=0.000 [489] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1195, eig=177.284, occ=0.000 [490] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1196, eig=177.284, occ=0.000 [491] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1197, eig=177.507, occ=0.000 [492] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1198, eig=177.507, occ=0.000 [493] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1199, eig=177.507, occ=0.000 [494] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1200, eig=177.654, occ=0.000 [495] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1201, eig=177.654, occ=0.000 [496] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1202, eig=177.654, occ=0.000 [497] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1203, eig=178.194, occ=0.000 [498] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1204, eig=178.194, occ=0.000 [499] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1205, eig=178.315, occ=0.000 [500] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1206, eig=178.323, occ=0.000 [501] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1207, eig=178.323, occ=0.000 [502] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1208, eig=178.323, occ=0.000 [503] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1209, eig=178.635, occ=0.000 [504] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1210, eig=179.036, occ=0.000 [505] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1211, eig=179.036, occ=0.000 [506] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1212, eig=179.037, occ=0.000 [507] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1213, eig=179.333, occ=0.000 [508] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1214, eig=179.336, occ=0.000 [509] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1215, eig=179.631, occ=0.000 [510] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1216, eig=179.633, occ=0.000 [511] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1217, eig=179.638, occ=0.000 [512] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1218, eig=179.851, occ=0.000 [513] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1219, eig=179.853, occ=0.000 [514] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1220, eig=179.858, occ=0.000 [515] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1221, eig=179.880, occ=0.000 [516] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1222, eig=179.932, occ=0.000 [517] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1223, eig=179.936, occ=0.000 [518] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1224, eig=179.949, occ=0.000 [519] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1226, eig=180.288, occ=0.000 [520] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1227, eig=180.292, occ=0.000 [521] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1228, eig=180.309, occ=0.000 [522] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1229, eig=180.336, occ=0.000 [523] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1231, eig=180.452, occ=0.000 [524] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1232, eig=180.498, 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)
dojo report does not contain trial: deltafactor
In [14]:
fig = report.plot_etotal_vs_ecut(inv_ecut=True, show=False)
dojo report does not contain trial: deltafactor
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)
dojo report does not contain trial: deltafactor
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)
dojo report does not contain trial: deltafactor
Delta-gauge EOS for the different cutoff energies¶
In [17]:
fig = report.plot_deltafactor_eos(show=False)
dojo report does not contain trial: deltafactor
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)
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