PseudoDojo notebook for Rn-d¶
In [1]:
from __future__ import print_function, division, unicode_literals
#import seaborn
%matplotlib inline
In [2]:
from IPython.display import HTML
HTML('''
<style>
body {
background-image: url('http://www.pseudo-dojo.org/img/pw_maze_white.png');
}
</style>
<script>
code_show=true;
function code_toggle() {
if (code_show) {
$('div.input').hide();
} else {
$('div.input').show();
}
code_show = !code_show;
}
$(document).ready(code_toggle);
</script>
The raw code for this IPython notebook is by default hidden for easier reading.
To toggle on/off the raw code, click <a href="javascript:code_toggle()">here</a>.''')
Out[2]:
The raw code for this IPython notebook is by default hidden for easier reading.
To toggle on/off the raw code, click here.
In [3]:
from pseudo_dojo.core.pseudos import dojopseudo_from_file
pseudo = dojopseudo_from_file('/Users/setten/software/conda_install/setten_stack/pseudo_dojo/pseudo_dojo/pseudos/website/nc-sr-04_pw_stringent/Rn-d.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 Rn 86 12 3 -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 4 3 14.0 5 2 10.0 6 0 2.0 6 1 6.0 # lmax 2 # l rc ep ncon nbas qcut 0 2.2 0.0 4 7 3.6 1 2.0 0.0 4 7 4.6 2 1.8 0.0 4 8 8.4 # lloc lpopt rc5 dvloc0 4 5 1.8 0.0 # l nproj debl 0 2 2.6 1 2 2.5 2 2 1.8 # icmod fcfact rcfact 3 6.0 1.34 # epsh1 epsh2 depsh -12.0 12.0 0.02 # rlmax drl 6.0 0.01 0
In [5]:
# Get data from the oncvpsp output file
from pseudo_dojo.ppcodes.oncvpsp import OncvOutputParser, PseudoGenDataPlotter
onc_parser = OncvOutputParser(pseudo.filepath.replace(".psp8", ".out"))
# Parse the file and build the plotter
onc_parser.scan()
plotter = onc_parser.make_plotter()
AE and PS radial wavefunctions $\phi(r)$¶
In [6]:
fig = plotter.plot_radial_wfs()
Arctan of the logarithmic derivatives¶
From the oncvpsp documentation: The plots show $\phi(E) = \arctan(R * d \psi(r)/dr |_R)$ for some $R$ greater than the core radius, where $\psi$ is the solution of the non-local radial equation regular at the origin (i.e., the outward-integrated solution). For a well-designed pseudopotential, $\phi(E)$ will closely track that of the all-electron potential over a wide range of energies from well-below to well-above the valence semi-core states of interest. The steps of $\pi$ indicate localized pseudo wave functions. Spurious steps of $\pi$ indicate "ghost" states, which are localized states than on investigation turn out to have more nodes than appropriate for their energies.
For $GW$ pseudos, no significant deviation should be present up to 8 Hartree.
In [7]:
fig = plotter.plot_atan_logders()
Convergence in $G$-space estimated by ONCVPSP¶
These results are obtained in the atomic configuration and should give a reasonable estimate
of the convergence behaviour wrt to ecut in crystalline systems.
In [8]:
fig = plotter.plot_ene_vs_ecut()
Projectors¶
In general the second projector in any channel should have one node more that the first one. Pushing the energy of the second projector too high may cause an additional node. This will most likely introduce ghosts.
In [9]:
fig = plotter.plot_projectors()
Core-Valence-Model charge densities¶
Much better convergence properties can been achieved with icmod 3.
In this case, fcfact mainly determines the height of the model core charge while
rcfact mainly determines the width of the model core charge.
In [10]:
fig = plotter.plot_densities()
Local potential and $l$-dependent potentials¶
In [11]:
fig = plotter.plot_potentials()
Ghosts Test¶
Self-consistent band structure calculation performed on a regular mesh. The algorithm to detect ghosts is just an indication usually on the side of false positives. Zoom in on the band plot to see if an actual ghost is there.
In [12]:
fig = report.plot_ebands(with_soc=False)
Found 720 dispersionless states [0] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=0, eig=-39.739, occ=2.000 [1] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1, eig=-39.739, occ=2.000 [2] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=2, eig=-39.739, occ=2.000 [3] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=3, eig=-39.738, occ=2.000 [4] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=4, eig=-39.738, occ=2.000 [5] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=5, eig=-39.738, occ=2.000 [6] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=6, eig=-39.738, occ=2.000 [7] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=7, eig=-39.738, occ=2.000 [8] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=8, eig=-39.738, occ=2.000 [9] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=9, eig=-39.738, occ=2.000 [10] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=10, eig=-39.738, occ=2.000 [11] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=11, eig=-39.737, occ=2.000 [12] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=12, eig=-39.737, occ=2.000 [13] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=13, eig=-39.737, occ=2.000 [14] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=14, eig=-39.736, occ=2.000 [15] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=15, eig=-39.736, occ=2.000 [16] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=16, eig=-39.736, occ=2.000 [17] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=17, eig=-39.736, occ=2.000 [18] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=18, eig=-39.736, occ=2.000 [19] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=19, eig=-39.736, occ=2.000 [20] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=21, eig=-15.443, occ=2.000 [21] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=22, eig=-15.443, occ=2.000 [22] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=23, eig=-15.443, occ=2.000 [23] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=83, eig=20.019, occ=0.000 [24] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=84, eig=20.019, occ=0.000 [25] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=85, eig=20.019, occ=0.000 [26] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=89, eig=21.327, occ=0.000 [27] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=90, eig=21.327, occ=0.000 [28] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=91, eig=21.327, occ=0.000 [29] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=153, eig=37.052, occ=0.000 [30] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=154, eig=37.052, occ=0.000 [31] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=155, eig=37.052, occ=0.000 [32] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=159, eig=37.651, occ=0.000 [33] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=160, eig=37.651, occ=0.000 [34] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=161, eig=37.651, occ=0.000 [35] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=207, eig=46.776, occ=0.000 [36] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=208, eig=46.776, occ=0.000 [37] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=222, eig=49.346, occ=0.000 [38] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=223, eig=49.346, occ=0.000 [39] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=224, eig=49.346, occ=0.000 [40] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=250, eig=54.710, occ=0.000 [41] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=251, eig=54.710, occ=0.000 [42] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=252, eig=54.710, occ=0.000 [43] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=253, eig=54.710, occ=0.000 [44] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=254, eig=54.710, occ=0.000 [45] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=255, eig=54.710, occ=0.000 [46] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=268, eig=56.797, occ=0.000 [47] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=269, eig=56.797, occ=0.000 [48] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=270, eig=56.797, occ=0.000 [49] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=271, eig=56.797, occ=0.000 [50] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=287, eig=60.160, occ=0.000 [51] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=288, eig=60.160, occ=0.000 [52] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=289, eig=60.160, occ=0.000 [53] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=318, eig=66.618, occ=0.000 [54] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=319, eig=66.618, occ=0.000 [55] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=320, eig=66.618, occ=0.000 [56] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=321, eig=67.033, occ=0.000 [57] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=322, eig=67.033, occ=0.000 [58] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=323, eig=67.033, occ=0.000 [59] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=324, eig=67.052, occ=0.000 [60] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=325, eig=67.052, occ=0.000 [61] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=326, eig=67.052, occ=0.000 [62] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=339, eig=69.046, occ=0.000 [63] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=340, eig=69.046, occ=0.000 [64] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=341, eig=69.046, occ=0.000 [65] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=342, eig=69.361, occ=0.000 [66] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=343, eig=69.361, occ=0.000 [67] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=344, eig=69.400, occ=0.000 [68] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=345, eig=69.400, occ=0.000 [69] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=346, eig=69.400, occ=0.000 [70] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=348, eig=70.027, occ=0.000 [71] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=349, eig=70.027, occ=0.000 [72] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=350, eig=70.780, occ=0.000 [73] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=351, eig=70.780, occ=0.000 [74] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=352, eig=70.780, occ=0.000 [75] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=353, eig=70.822, occ=0.000 [76] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=354, eig=70.822, occ=0.000 [77] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=355, eig=70.822, occ=0.000 [78] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=356, eig=71.610, occ=0.000 [79] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=357, eig=71.610, occ=0.000 [80] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=358, eig=71.610, occ=0.000 [81] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=395, eig=76.411, occ=0.000 [82] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=396, eig=76.411, occ=0.000 [83] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=397, eig=76.411, occ=0.000 [84] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=398, eig=77.034, occ=0.000 [85] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=399, eig=77.058, occ=0.000 [86] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=400, eig=77.058, occ=0.000 [87] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=415, eig=78.824, occ=0.000 [88] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=416, eig=78.824, occ=0.000 [89] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=417, eig=78.824, occ=0.000 [90] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=421, eig=79.697, occ=0.000 [91] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=422, eig=79.697, occ=0.000 [92] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=423, eig=79.697, occ=0.000 [93] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=434, eig=81.475, occ=0.000 [94] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=435, eig=81.475, occ=0.000 [95] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=440, eig=82.288, occ=0.000 [96] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=441, eig=82.288, occ=0.000 [97] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=452, eig=84.154, occ=0.000 [98] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=453, eig=84.154, occ=0.000 [99] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=460, eig=85.686, occ=0.000 [100] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=461, eig=85.686, occ=0.000 [101] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=462, eig=85.686, occ=0.000 [102] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=474, eig=87.503, occ=0.000 [103] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=475, eig=87.503, occ=0.000 [104] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=476, eig=87.503, occ=0.000 [105] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=494, eig=89.810, occ=0.000 [106] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=495, eig=89.810, occ=0.000 [107] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=496, eig=89.810, occ=0.000 [108] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=497, eig=89.894, occ=0.000 [109] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=512, eig=94.001, occ=0.000 [110] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=522, eig=95.270, occ=0.000 [111] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=523, eig=95.270, occ=0.000 [112] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=524, eig=95.324, occ=0.000 [113] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=525, eig=95.324, occ=0.000 [114] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=526, eig=95.324, occ=0.000 [115] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=530, eig=96.333, occ=0.000 [116] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=531, eig=97.388, occ=0.000 [117] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=532, eig=97.388, occ=0.000 [118] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=533, eig=97.388, occ=0.000 [119] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=534, eig=97.395, occ=0.000 [120] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=535, eig=97.395, occ=0.000 [121] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=539, eig=98.569, occ=0.000 [122] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=540, eig=98.569, occ=0.000 [123] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=541, eig=98.569, occ=0.000 [124] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=548, eig=99.621, occ=0.000 [125] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=549, eig=99.621, occ=0.000 [126] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=550, eig=99.621, occ=0.000 [127] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=554, eig=100.473, occ=0.000 [128] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=555, eig=100.473, occ=0.000 [129] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=556, eig=100.473, occ=0.000 [130] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=563, eig=101.352, occ=0.000 [131] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=564, eig=101.352, occ=0.000 [132] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=565, eig=101.498, occ=0.000 [133] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=566, eig=101.498, occ=0.000 [134] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=567, eig=101.498, occ=0.000 [135] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=568, eig=101.533, occ=0.000 [136] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=569, eig=101.598, occ=0.000 [137] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=570, eig=101.598, occ=0.000 [138] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=571, eig=101.598, occ=0.000 [139] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=572, eig=102.219, occ=0.000 [140] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=573, eig=102.219, occ=0.000 [141] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=574, eig=102.219, occ=0.000 [142] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=580, eig=103.337, 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kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=662, eig=111.607, occ=0.000 [187] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=663, eig=111.607, occ=0.000 [188] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=664, eig=111.607, occ=0.000 [189] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=667, eig=112.299, occ=0.000 [190] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=668, eig=112.299, occ=0.000 [191] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=669, eig=112.299, occ=0.000 [192] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=681, eig=113.461, occ=0.000 [193] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=682, eig=113.461, occ=0.000 [194] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=683, eig=113.461, occ=0.000 [195] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=687, eig=114.235, occ=0.000 [196] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=688, eig=114.235, occ=0.000 [197] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=689, eig=114.235, occ=0.000 [198] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=690, eig=114.361, occ=0.000 [199] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=691, eig=114.457, occ=0.000 [200] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=692, eig=114.457, occ=0.000 [201] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=693, eig=114.457, occ=0.000 [202] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=694, eig=114.704, occ=0.000 [203] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=695, eig=114.704, occ=0.000 [204] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=696, eig=114.704, occ=0.000 [205] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=697, eig=114.707, occ=0.000 [206] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=698, eig=114.707, occ=0.000 [207] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=699, 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0.016, band=710, eig=116.327, occ=0.000 [219] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=711, eig=116.327, occ=0.000 [220] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=712, eig=116.333, occ=0.000 [221] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=713, eig=116.333, occ=0.000 [222] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=714, eig=116.333, occ=0.000 [223] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=720, eig=117.467, occ=0.000 [224] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=721, eig=117.467, occ=0.000 [225] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=722, eig=117.467, occ=0.000 [226] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=723, eig=117.832, occ=0.000 [227] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=733, eig=118.479, occ=0.000 [228] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=734, eig=118.479, occ=0.000 [229] spin=0, kpt=[+0.063, +0.063, 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kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=751, eig=120.576, occ=0.000 [241] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=752, eig=120.576, occ=0.000 [242] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=753, eig=120.812, occ=0.000 [243] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=754, eig=120.812, occ=0.000 [244] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=755, eig=120.812, occ=0.000 [245] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=759, eig=121.693, occ=0.000 [246] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=766, eig=122.937, occ=0.000 [247] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=767, eig=122.937, occ=0.000 [248] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=768, eig=122.937, occ=0.000 [249] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=769, eig=123.279, occ=0.000 [250] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=770, eig=123.279, occ=0.000 [251] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=771, eig=123.279, occ=0.000 [252] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=775, eig=124.174, occ=0.000 [253] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=776, eig=124.174, occ=0.000 [254] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=777, eig=124.944, occ=0.000 [255] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=778, eig=125.182, occ=0.000 [256] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=779, eig=125.182, occ=0.000 [257] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=780, eig=125.219, occ=0.000 [258] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=781, eig=125.219, occ=0.000 [259] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=782, eig=125.219, occ=0.000 [260] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=790, eig=125.695, occ=0.000 [261] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=791, eig=125.695, occ=0.000 [262] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=792, eig=125.695, occ=0.000 [263] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=793, eig=126.181, occ=0.000 [264] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=794, eig=126.181, occ=0.000 [265] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=795, eig=126.181, occ=0.000 [266] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=802, eig=128.144, occ=0.000 [267] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=809, eig=129.425, occ=0.000 [268] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=810, eig=129.425, occ=0.000 [269] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=815, eig=129.740, occ=0.000 [270] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=816, eig=129.740, occ=0.000 [271] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=817, eig=129.740, occ=0.000 [272] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=818, eig=130.172, occ=0.000 [273] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=819, eig=130.172, occ=0.000 [274] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=820, eig=130.470, occ=0.000 [275] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=821, eig=130.470, occ=0.000 [276] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=822, eig=130.470, occ=0.000 [277] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=823, eig=131.257, occ=0.000 [278] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=824, eig=131.257, occ=0.000 [279] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=828, eig=132.278, occ=0.000 [280] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=829, eig=132.278, occ=0.000 [281] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=830, eig=132.278, occ=0.000 [282] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=837, eig=132.890, occ=0.000 [283] spin=0, kpt=[+0.063, +0.063, 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[305] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=879, eig=137.206, occ=0.000 [306] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=880, eig=137.206, occ=0.000 [307] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=881, eig=137.206, occ=0.000 [308] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=882, eig=137.264, occ=0.000 [309] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=883, eig=137.264, occ=0.000 [310] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=884, eig=137.264, occ=0.000 [311] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=885, eig=137.272, occ=0.000 [312] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=886, eig=137.785, occ=0.000 [313] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=887, eig=137.785, occ=0.000 [314] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=898, eig=139.267, occ=0.000 [315] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=899, 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0.016, band=912, eig=140.582, occ=0.000 [327] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=913, eig=140.582, occ=0.000 [328] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=914, eig=140.582, occ=0.000 [329] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=915, eig=140.791, occ=0.000 [330] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=916, eig=140.791, occ=0.000 [331] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=917, eig=140.791, occ=0.000 [332] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=918, eig=140.953, occ=0.000 [333] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=919, eig=140.953, occ=0.000 [334] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=920, eig=141.528, occ=0.000 [335] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=921, eig=141.631, occ=0.000 [336] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=922, eig=141.631, occ=0.000 [337] spin=0, kpt=[+0.063, +0.063, 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kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=936, eig=142.425, occ=0.000 [349] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=938, eig=142.606, occ=0.000 [350] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=939, eig=142.606, occ=0.000 [351] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=940, eig=143.150, occ=0.000 [352] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=941, eig=143.150, occ=0.000 [353] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=942, eig=143.150, occ=0.000 [354] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=949, eig=144.538, occ=0.000 [355] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=950, eig=144.538, occ=0.000 [356] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=951, eig=144.538, occ=0.000 [357] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=953, eig=144.715, occ=0.000 [358] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=954, eig=144.715, occ=0.000 [359] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=960, eig=145.455, occ=0.000 [360] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=964, eig=145.732, occ=0.000 [361] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=965, eig=145.732, occ=0.000 [362] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=969, eig=146.273, occ=0.000 [363] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=970, eig=146.273, occ=0.000 [364] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=971, eig=146.273, occ=0.000 [365] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=975, eig=146.680, occ=0.000 [366] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=976, eig=146.742, occ=0.000 [367] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=977, eig=146.742, occ=0.000 [368] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=978, eig=146.742, occ=0.000 [369] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=979, eig=146.814, occ=0.000 [370] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=980, eig=146.814, occ=0.000 [371] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=981, eig=146.814, occ=0.000 [372] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=985, eig=147.739, occ=0.000 [373] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=986, eig=147.739, occ=0.000 [374] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=987, eig=147.739, occ=0.000 [375] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=988, eig=147.769, occ=0.000 [376] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=989, eig=147.769, occ=0.000 [377] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=990, eig=147.769, occ=0.000 [378] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=993, eig=147.969, occ=0.000 [379] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=997, eig=148.613, occ=0.000 [380] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1003, eig=149.322, occ=0.000 [381] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1004, eig=149.322, occ=0.000 [382] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1005, eig=149.322, occ=0.000 [383] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1006, eig=149.364, occ=0.000 [384] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1007, eig=149.364, occ=0.000 [385] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1008, eig=149.364, occ=0.000 [386] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1009, eig=149.366, occ=0.000 [387] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1010, eig=149.366, occ=0.000 [388] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1011, eig=149.883, occ=0.000 [389] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1012, eig=149.980, occ=0.000 [390] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1013, eig=149.980, occ=0.000 [391] spin=0, kpt=[+0.063, 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[402] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1025, eig=151.555, occ=0.000 [403] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1026, eig=151.934, occ=0.000 [404] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1027, eig=151.934, occ=0.000 [405] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1028, eig=151.934, occ=0.000 [406] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1029, eig=152.060, occ=0.000 [407] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1033, eig=152.924, occ=0.000 [408] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1034, eig=152.924, occ=0.000 [409] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1035, eig=152.924, occ=0.000 [410] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1039, eig=153.562, occ=0.000 [411] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1040, eig=153.632, occ=0.000 [412] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1041, eig=153.632, occ=0.000 [413] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1045, eig=154.833, occ=0.000 [414] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1046, eig=154.833, occ=0.000 [415] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1047, eig=154.833, occ=0.000 [416] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1050, eig=155.377, occ=0.000 [417] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1051, eig=155.377, occ=0.000 [418] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1052, eig=155.377, occ=0.000 [419] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1056, eig=155.799, occ=0.000 [420] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1057, eig=155.799, occ=0.000 [421] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1058, eig=155.799, occ=0.000 [422] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1059, eig=155.867, occ=0.000 [423] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1060, eig=155.867, occ=0.000 [424] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1061, eig=155.867, occ=0.000 [425] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1062, eig=155.947, occ=0.000 [426] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1063, eig=155.947, occ=0.000 [427] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1064, eig=155.997, occ=0.000 [428] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1065, eig=157.221, occ=0.000 [429] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1066, eig=157.221, occ=0.000 [430] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1067, eig=157.221, occ=0.000 [431] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1068, eig=157.644, occ=0.000 [432] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1069, eig=157.644, occ=0.000 [433] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1070, eig=157.644, occ=0.000 [434] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1071, eig=158.077, occ=0.000 [435] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1072, eig=158.348, occ=0.000 [436] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1073, eig=158.360, occ=0.000 [437] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1074, eig=158.360, occ=0.000 [438] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1075, eig=158.360, occ=0.000 [439] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1076, eig=158.383, occ=0.000 [440] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1077, eig=158.383, occ=0.000 [441] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1078, eig=158.517, occ=0.000 [442] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1079, eig=159.182, occ=0.000 [443] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1080, eig=159.182, occ=0.000 [444] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1081, eig=159.182, occ=0.000 [445] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1082, eig=159.306, occ=0.000 [446] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1083, eig=159.306, occ=0.000 [447] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1085, eig=159.545, occ=0.000 [448] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1086, eig=159.545, occ=0.000 [449] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1087, eig=159.545, occ=0.000 [450] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1091, eig=160.450, occ=0.000 [451] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1092, eig=160.450, occ=0.000 [452] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1093, eig=160.450, occ=0.000 [453] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1096, eig=160.733, occ=0.000 [454] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1097, eig=160.733, occ=0.000 [455] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1098, eig=160.733, occ=0.000 [456] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1099, eig=160.768, occ=0.000 [457] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1100, eig=160.768, occ=0.000 [458] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1101, eig=160.768, occ=0.000 [459] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1102, eig=161.057, occ=0.000 [460] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1103, eig=161.057, occ=0.000 [461] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1104, eig=161.057, occ=0.000 [462] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1105, eig=161.085, occ=0.000 [463] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1106, eig=161.835, occ=0.000 [464] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1107, eig=161.835, occ=0.000 [465] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1108, eig=161.835, occ=0.000 [466] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1115, eig=162.692, occ=0.000 [467] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1116, eig=162.692, occ=0.000 [468] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1117, eig=162.966, occ=0.000 [469] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1118, eig=162.966, occ=0.000 [470] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1119, eig=162.966, occ=0.000 [471] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1120, eig=163.015, occ=0.000 [472] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1121, eig=163.015, occ=0.000 [473] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1122, eig=163.015, occ=0.000 [474] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1123, eig=163.218, occ=0.000 [475] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1124, eig=163.218, occ=0.000 [476] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1128, eig=163.426, occ=0.000 [477] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1129, eig=163.426, occ=0.000 [478] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1130, eig=163.426, occ=0.000 [479] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1134, eig=163.715, occ=0.000 [480] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1135, eig=163.745, occ=0.000 [481] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1136, eig=163.745, occ=0.000 [482] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1137, eig=163.745, occ=0.000 [483] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1138, eig=164.245, occ=0.000 [484] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1139, eig=164.245, occ=0.000 [485] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1140, eig=164.262, occ=0.000 [486] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1141, eig=164.262, occ=0.000 [487] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1142, eig=164.262, occ=0.000 [488] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1143, eig=164.458, occ=0.000 [489] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1144, eig=164.458, occ=0.000 [490] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1145, eig=164.458, occ=0.000 [491] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1146, eig=164.572, occ=0.000 [492] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1147, eig=165.024, occ=0.000 [493] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1148, eig=165.024, occ=0.000 [494] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1149, eig=165.183, occ=0.000 [495] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1150, eig=165.183, occ=0.000 [496] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1151, eig=165.183, occ=0.000 [497] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1152, eig=165.541, occ=0.000 [498] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1153, eig=165.541, occ=0.000 [499] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1154, eig=165.541, occ=0.000 [500] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1156, eig=165.881, occ=0.000 [501] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1157, eig=165.881, occ=0.000 [502] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1158, eig=165.881, occ=0.000 [503] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1159, eig=166.034, occ=0.000 [504] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1160, eig=166.034, occ=0.000 [505] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1161, eig=166.034, occ=0.000 [506] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1162, eig=166.260, occ=0.000 [507] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1163, eig=166.260, occ=0.000 [508] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1164, eig=166.260, occ=0.000 [509] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1165, eig=166.630, occ=0.000 [510] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1166, eig=166.630, occ=0.000 [511] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1167, eig=166.630, occ=0.000 [512] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1168, eig=166.919, occ=0.000 [513] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1169, eig=166.919, occ=0.000 [514] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1170, eig=166.919, occ=0.000 [515] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1171, eig=167.139, occ=0.000 [516] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1172, eig=167.178, occ=0.000 [517] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1173, eig=167.178, occ=0.000 [518] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1174, eig=167.264, occ=0.000 [519] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1175, eig=167.264, occ=0.000 [520] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1176, eig=167.264, occ=0.000 [521] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1177, eig=167.575, occ=0.000 [522] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1178, eig=167.575, occ=0.000 [523] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1179, eig=167.575, occ=0.000 [524] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1180, eig=167.697, occ=0.000 [525] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1181, eig=167.697, occ=0.000 [526] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1182, eig=167.697, occ=0.000 [527] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1183, eig=167.934, occ=0.000 [528] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1187, eig=168.345, occ=0.000 [529] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1188, eig=168.345, occ=0.000 [530] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1189, eig=168.345, occ=0.000 [531] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1192, eig=169.171, occ=0.000 [532] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1193, eig=169.171, occ=0.000 [533] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1194, eig=169.171, occ=0.000 [534] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1195, eig=169.295, occ=0.000 [535] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1196, eig=169.295, occ=0.000 [536] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1197, eig=169.295, occ=0.000 [537] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1199, eig=169.774, occ=0.000 [538] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1200, eig=169.774, occ=0.000 [539] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1201, eig=169.774, occ=0.000 [540] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1202, eig=170.009, occ=0.000 [541] spin=0, kpt=[+0.063, +0.063, 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spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1219, eig=171.540, occ=0.000 [553] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1220, eig=171.551, occ=0.000 [554] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1221, eig=171.551, occ=0.000 [555] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1222, eig=171.551, occ=0.000 [556] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1223, eig=171.552, occ=0.000 [557] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1224, eig=171.840, occ=0.000 [558] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1225, eig=171.840, occ=0.000 [559] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1229, eig=172.529, occ=0.000 [560] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1230, eig=172.529, occ=0.000 [561] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1231, eig=172.529, occ=0.000 [562] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1232, eig=173.010, occ=0.000 [563] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1233, eig=173.010, occ=0.000 [564] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1234, eig=173.128, occ=0.000 [565] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1235, eig=173.128, occ=0.000 [566] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1236, eig=173.128, occ=0.000 [567] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1240, eig=173.878, occ=0.000 [568] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1241, eig=173.878, occ=0.000 [569] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1242, eig=173.878, occ=0.000 [570] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1243, eig=173.931, occ=0.000 [571] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1244, eig=173.931, occ=0.000 [572] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1246, eig=174.384, occ=0.000 [573] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1247, eig=174.384, occ=0.000 [574] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1248, eig=174.406, occ=0.000 [575] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1249, eig=174.406, occ=0.000 [576] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1250, eig=174.406, occ=0.000 [577] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1251, eig=174.453, occ=0.000 [578] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1252, eig=174.453, occ=0.000 [579] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1253, eig=174.453, occ=0.000 [580] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1254, eig=174.928, occ=0.000 [581] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1256, eig=175.689, occ=0.000 [582] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1257, eig=175.689, occ=0.000 [583] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1258, eig=175.689, occ=0.000 [584] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1259, eig=175.968, occ=0.000 [585] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1260, eig=175.968, occ=0.000 [586] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1261, eig=176.252, occ=0.000 [587] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1262, eig=176.252, occ=0.000 [588] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1263, eig=176.252, occ=0.000 [589] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1264, eig=176.345, occ=0.000 [590] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1265, eig=176.345, occ=0.000 [591] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1266, eig=176.345, occ=0.000 [592] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1269, eig=177.186, occ=0.000 [593] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1270, eig=177.211, occ=0.000 [594] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1271, eig=177.211, occ=0.000 [595] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1272, eig=177.211, occ=0.000 [596] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1281, eig=178.365, occ=0.000 [597] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1282, eig=178.698, occ=0.000 [598] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1283, eig=178.698, occ=0.000 [599] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1284, eig=178.698, occ=0.000 [600] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1285, eig=178.779, occ=0.000 [601] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1286, eig=178.779, occ=0.000 [602] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1287, eig=178.779, occ=0.000 [603] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1288, eig=178.959, occ=0.000 [604] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1289, eig=178.959, occ=0.000 [605] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1290, eig=179.022, occ=0.000 [606] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1291, eig=179.022, occ=0.000 [607] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1292, eig=179.022, occ=0.000 [608] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1293, eig=179.398, occ=0.000 [609] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1294, eig=179.398, occ=0.000 [610] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1295, eig=179.398, occ=0.000 [611] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1296, eig=179.756, occ=0.000 [612] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1297, eig=179.756, occ=0.000 [613] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1298, eig=179.756, occ=0.000 [614] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1299, eig=179.938, occ=0.000 [615] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1300, eig=179.938, occ=0.000 [616] spin=0, kpt=[+0.063, +0.063, 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spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1313, eig=180.890, occ=0.000 [628] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1317, eig=181.733, occ=0.000 [629] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1318, eig=181.733, occ=0.000 [630] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1319, eig=181.733, occ=0.000 [631] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1320, eig=181.816, occ=0.000 [632] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1321, eig=181.831, occ=0.000 [633] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1322, eig=181.831, occ=0.000 [634] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1323, eig=181.831, occ=0.000 [635] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1324, eig=182.262, occ=0.000 [636] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1325, eig=182.262, occ=0.000 [637] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1326, eig=182.262, occ=0.000 [638] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1327, eig=182.654, occ=0.000 [639] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1328, eig=182.654, occ=0.000 [640] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1329, eig=182.746, occ=0.000 [641] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1330, eig=182.746, occ=0.000 [642] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1331, eig=182.746, occ=0.000 [643] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1332, eig=182.770, occ=0.000 [644] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1333, eig=182.770, occ=0.000 [645] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1334, eig=182.770, occ=0.000 [646] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1335, eig=182.821, occ=0.000 [647] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1336, eig=183.221, occ=0.000 [648] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1337, eig=183.221, occ=0.000 [649] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1338, eig=183.221, occ=0.000 [650] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1339, eig=183.640, occ=0.000 [651] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1340, eig=183.640, occ=0.000 [652] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1341, eig=183.702, occ=0.000 [653] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1342, eig=183.702, occ=0.000 [654] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1343, eig=183.702, occ=0.000 [655] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1344, eig=183.974, occ=0.000 [656] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1345, eig=183.974, occ=0.000 [657] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1346, eig=183.974, occ=0.000 [658] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1347, eig=183.989, occ=0.000 [659] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1348, eig=183.989, occ=0.000 [660] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1349, eig=183.989, occ=0.000 [661] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1353, eig=184.475, occ=0.000 [662] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1354, eig=184.765, occ=0.000 [663] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1355, eig=184.765, occ=0.000 [664] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1356, eig=184.765, occ=0.000 [665] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1360, eig=185.165, occ=0.000 [666] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1361, eig=185.165, occ=0.000 [667] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1363, eig=185.996, occ=0.000 [668] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1364, eig=185.996, occ=0.000 [669] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1365, eig=185.996, occ=0.000 [670] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1366, eig=186.224, occ=0.000 [671] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1367, eig=186.224, occ=0.000 [672] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1368, eig=186.224, occ=0.000 [673] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1369, eig=186.419, occ=0.000 [674] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1370, eig=186.419, occ=0.000 [675] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1371, eig=186.419, occ=0.000 [676] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1372, eig=186.883, occ=0.000 [677] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1373, eig=186.883, occ=0.000 [678] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1374, eig=186.883, occ=0.000 [679] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1375, eig=187.011, occ=0.000 [680] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1376, eig=187.011, occ=0.000 [681] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1377, eig=187.011, occ=0.000 [682] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1378, eig=187.119, occ=0.000 [683] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1379, eig=187.119, occ=0.000 [684] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1380, eig=187.189, occ=0.000 [685] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1381, eig=187.189, occ=0.000 [686] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1382, eig=187.189, occ=0.000 [687] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1383, eig=187.746, occ=0.000 [688] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1384, eig=187.746, occ=0.000 [689] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1385, eig=187.746, occ=0.000 [690] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1386, eig=187.935, occ=0.000 [691] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1387, eig=188.425, occ=0.000 [692] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1388, eig=188.425, occ=0.000 [693] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1389, eig=188.425, occ=0.000 [694] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1390, eig=188.451, occ=0.000 [695] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1391, eig=188.451, occ=0.000 [696] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1392, eig=188.451, occ=0.000 [697] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1393, eig=188.934, occ=0.000 [698] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1394, eig=188.934, occ=0.000 [699] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1395, eig=188.934, occ=0.000 [700] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1399, eig=189.550, occ=0.000 [701] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1400, eig=189.550, occ=0.000 [702] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1401, eig=189.550, occ=0.000 [703] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1404, eig=189.894, occ=0.000 [704] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1405, eig=190.009, occ=0.000 [705] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1406, eig=190.009, occ=0.000 [706] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1407, eig=190.009, occ=0.000 [707] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1414, eig=191.287, occ=0.000 [708] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1415, eig=191.288, occ=0.000 [709] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1416, eig=191.301, occ=0.000 [710] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1420, eig=192.086, occ=0.000 [711] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1421, eig=192.106, occ=0.000 [712] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1423, eig=192.155, occ=0.000 [713] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1424, eig=192.324, occ=0.000 [714] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1425, eig=192.330, occ=0.000 [715] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1426, eig=192.355, occ=0.000 [716] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1427, eig=192.426, occ=0.000 [717] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1428, eig=192.448, occ=0.000 [718] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1429, eig=192.593, occ=0.000 [719] spin=0, kpt=[+0.063, +0.063, +0.063], weight: 0.016, band=1430, eig=192.622, occ=0.000
Convergence of the total energy wrt ecut¶
The energies are obtained from the deltafactor calculations performed at the Wien2K equilibrium volume
In [13]:
fig = report.plot_etotal_vs_ecut()
In [14]:
fig = report.plot_etotal_vs_ecut(inv_ecut=True)
Convergence of the Delta-Gauge results¶
The Delta-gauge compares the Equation Of State (EOS) of the elemental solid of the element calculated using the pseudo potential to reference curves calculated using an all electron method. The Delta-gauge was introduced by K. Lejaeghere, V. Van Speybroeck, G. Van Oost, and&S. Cottenier in Critical Reviews in Solid State and Materials Sciences 39, 1
A comparison using the Delta-gauge between many codes and many pseudo tables can be found at the center for molecular modeling and in Science 351, 1394-1395
In [15]:
fig = report.plot_deltafactor_convergence(xc=pseudo.xc, what=("dfact_meV", "dfactprime_meV"))
Reference data: DeltaFactorEntry(symbol='Rn', v0=54.89737, b0=0.041275099849465986, b1=3.613, 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"))
Reference data: DeltaFactorEntry(symbol='Rn', v0=54.89737, b0=0.041275099849465986, b1=3.613, xc=PW)
Delta-gauge EOS for the different cutoff energies¶
In [17]:
fig = report.plot_deltafactor_eos()
Convergence of the GBRV lattice parameters¶
The GBRV tests compare the lattice parameter of a FCC and BCC lattice of the element to all electron reference data. The test was introduced by Kevin F. Garrity, Joseph W. Bennett, Karin M. Rabe, and David Vanderbilt in developing th GBRV pseudo potential table. More information can be found in Computational Materials Science 81, 446-452.
In [18]:
fig = report.plot_gbrv_convergence()
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()
GBRV EOS for the FCC structure¶
In [20]:
fig = report.plot_gbrv_eos(struct_type="fcc")
dojo report does not contain trial: gbrv_fcc
GBRV EOS for the BCC structure¶
In [21]:
fig = report.plot_gbrv_eos(struct_type="bcc")
dojo report does not contain trial: gbrv_bcc
Convergence of rocksalt lattice parameter.¶
In [22]:
fig = report.plot_raren_convergence(pseudo.xc)
dojo report does not contain trial: raren_relax
In [23]:
fig = report.plot_raren_convergence(pseudo.xc, plot_diffs=True)
dojo report does not contain trial: raren_relax