PseudoDojo notebook for Ca-sp

In [1]:
from __future__ import print_function, division, unicode_literals
%matplotlib inline
In [2]:
from IPython.display import HTML
HTML('''<script>
code_show=true;
function code_toggle() {
 if (code_show){
 $('div.input').hide();
 } else {
 $('div.input').show();
 }
 code_show = !code_show
}
$( document ).ready(code_toggle);
</script>
The raw code for this IPython notebook is by default hidden for easier reading.
To toggle on/off the raw code, click <a href="javascript:code_toggle()">here</a>.''')
Out[2]:
The raw code for this IPython notebook is by default hidden for easier reading. To toggle on/off the raw code, click here.
In [3]:
from pseudo_dojo.core.pseudos import dojopseudo_from_file
pseudo = dojopseudo_from_file('/Users/setten/software/conda_install/my_stack/pseudo_dojo/pseudo_dojo/pseudos/website/pw_h_sr/Ca-sp.psp8')
report = pseudo.dojo_report

ONCVPSP Input File

In [4]:
input_file = pseudo.filepath.replace(".psp8", ".in")
%cat $input_file

# atsym z nc nv iexc psfile
Ca 20 3 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
4 0 2.0
# lmax
2
# l rc ep ncon nbas qcut
0 1.45 0.0 4 8 8.2
1 1.45 0.0 4 8 8.4
2 1.85 0.0 4 8 8.0
# lloc lpopt rc5 dvloc0
4 5 1.3 0.0
# l nproj debl
0 2 2.0
1 2 2.0
2 2 2.0
# icmod fcfact rcfact
3 6.0 1.28
# 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 402 dispersionless states
[0] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=0, eig=-37.173, occ=2.000
[1] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1, eig=-37.143, occ=2.000
[2] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=2, eig=-37.143, occ=2.000
[3] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=3, eig=-37.143, occ=2.000
[4] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=4, eig=-18.498, occ=2.000
[5] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=5, eig=-18.498, occ=2.000
[6] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=6, eig=-18.498, occ=2.000
[7] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=7, eig=-18.383, occ=2.000
[8] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=8, eig=-18.383, occ=2.000
[9] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=9, eig=-18.383, occ=2.000
[10] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=10, eig=-18.379, occ=2.000
[11] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=11, eig=-18.379, occ=2.000
[12] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=12, eig=-18.379, occ=2.000
[13] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=13, eig=-18.313, occ=2.000
[14] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=14, eig=-18.306, occ=2.000
[15] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=15, eig=-18.306, occ=2.000
[16] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=286, eig=79.974, occ=0.000
[17] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=287, eig=79.974, occ=0.000
[18] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=288, eig=79.974, occ=0.000
[19] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=289, eig=80.707, occ=0.000
[20] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=290, eig=80.707, occ=0.000
[21] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=291, eig=80.707, occ=0.000
[22] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=301, eig=83.239, occ=0.000
[23] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=302, eig=83.239, occ=0.000
[24] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=303, eig=83.239, occ=0.000
[25] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=304, eig=83.274, occ=0.000
[26] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=305, eig=83.274, occ=0.000
[27] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=306, eig=83.274, occ=0.000
[28] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=307, eig=83.686, occ=0.000
[29] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=308, eig=83.686, occ=0.000
[30] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=309, eig=83.686, occ=0.000
[31] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=310, eig=83.765, occ=0.000
[32] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=311, eig=83.821, occ=0.000
[33] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=312, eig=83.821, occ=0.000
[34] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=313, eig=83.821, occ=0.000
[35] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=340, eig=88.973, occ=0.000
[36] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=347, eig=91.664, occ=0.000
[37] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=348, eig=91.664, occ=0.000
[38] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=349, eig=91.664, occ=0.000
[39] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=460, eig=110.537, occ=0.000
[40] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=461, eig=110.537, occ=0.000
[41] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=462, eig=110.537, occ=0.000
[42] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=469, eig=112.897, occ=0.000
[43] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=470, eig=112.897, occ=0.000
[44] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=471, eig=112.897, occ=0.000
[45] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=481, eig=114.931, occ=0.000
[46] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=482, eig=114.931, occ=0.000
[47] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=483, eig=114.931, occ=0.000
[48] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=488, eig=115.986, occ=0.000
[49] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=489, eig=115.986, occ=0.000
[50] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=490, eig=116.026, occ=0.000
[51] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=491, eig=116.026, occ=0.000
[52] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=492, eig=116.026, occ=0.000
[53] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=548, eig=129.522, occ=0.000
[54] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=549, eig=129.522, occ=0.000
[55] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=550, eig=129.522, occ=0.000
[56] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=556, eig=130.151, occ=0.000
[57] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=557, eig=130.151, occ=0.000
[58] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=558, eig=130.151, occ=0.000
[59] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=565, eig=130.986, occ=0.000
[60] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=566, eig=130.986, occ=0.000
[61] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=567, eig=130.986, occ=0.000
[62] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=597, eig=135.790, occ=0.000
[63] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=598, eig=135.790, occ=0.000
[64] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=599, eig=135.790, occ=0.000
[65] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=618, eig=137.359, occ=0.000
[66] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=619, eig=137.359, occ=0.000
[67] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=620, eig=137.359, occ=0.000
[68] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=636, eig=141.371, occ=0.000
[69] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=651, eig=143.283, occ=0.000
[70] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=652, eig=143.283, occ=0.000
[71] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=653, eig=143.283, occ=0.000
[72] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=654, eig=143.304, occ=0.000
[73] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=655, eig=143.304, occ=0.000
[74] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=656, eig=143.304, occ=0.000
[75] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=660, eig=143.719, occ=0.000
[76] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=661, eig=143.719, occ=0.000
[77] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=684, eig=147.270, occ=0.000
[78] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=685, eig=147.270, occ=0.000
[79] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=686, eig=147.270, occ=0.000
[80] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=690, eig=148.751, occ=0.000
[81] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=691, eig=148.751, occ=0.000
[82] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=692, eig=148.751, occ=0.000
[83] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=708, eig=150.701, occ=0.000
[84] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=709, eig=150.701, occ=0.000
[85] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=710, eig=150.701, occ=0.000
[86] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=717, eig=152.563, occ=0.000
[87] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=720, eig=152.691, occ=0.000
[88] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=721, eig=152.691, occ=0.000
[89] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=722, eig=152.691, occ=0.000
[90] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=723, eig=152.794, occ=0.000
[91] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=724, eig=152.794, occ=0.000
[92] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=725, eig=152.794, occ=0.000
[93] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=732, eig=153.730, occ=0.000
[94] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=733, eig=153.730, occ=0.000
[95] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=734, eig=153.730, occ=0.000
[96] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=735, eig=153.953, occ=0.000
[97] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=753, eig=157.163, occ=0.000
[98] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=754, eig=157.163, occ=0.000
[99] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=755, eig=157.163, occ=0.000
[100] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=759, eig=157.944, occ=0.000
[101] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=760, eig=157.944, occ=0.000
[102] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=761, eig=157.944, occ=0.000
[103] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=765, eig=160.173, occ=0.000
[104] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=766, eig=160.173, occ=0.000
[105] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=767, eig=160.173, occ=0.000
[106] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=777, eig=163.292, occ=0.000
[107] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=778, eig=163.292, occ=0.000
[108] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=779, eig=163.292, occ=0.000
[109] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=780, eig=164.287, occ=0.000
[110] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=781, eig=164.453, occ=0.000
[111] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=782, eig=164.453, occ=0.000
[112] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=783, eig=164.453, occ=0.000
[113] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=787, eig=164.863, occ=0.000
[114] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=788, eig=164.863, occ=0.000
[115] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=789, eig=164.871, occ=0.000
[116] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=790, eig=164.871, occ=0.000
[117] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=791, eig=164.871, occ=0.000
[118] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=801, eig=168.034, occ=0.000
[119] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=802, eig=168.034, occ=0.000
[120] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=803, eig=168.034, occ=0.000
[121] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=807, eig=168.855, occ=0.000
[122] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=808, eig=168.855, occ=0.000
[123] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=809, eig=168.855, occ=0.000
[124] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=810, eig=168.885, occ=0.000
[125] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=811, eig=168.885, occ=0.000
[126] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=812, eig=168.885, occ=0.000
[127] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=820, eig=171.271, occ=0.000
[128] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=821, eig=171.271, occ=0.000
[129] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=822, eig=171.271, occ=0.000
[130] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=823, eig=171.377, occ=0.000
[131] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=824, eig=171.377, occ=0.000
[132] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=825, eig=171.377, occ=0.000
[133] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=828, eig=171.663, occ=0.000
[134] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=829, eig=171.663, occ=0.000
[135] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=830, eig=171.663, occ=0.000
[136] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=835, eig=173.163, occ=0.000
[137] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=836, eig=173.163, occ=0.000
[138] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=840, eig=173.552, occ=0.000
[139] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=844, eig=173.780, occ=0.000
[140] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=845, eig=173.780, occ=0.000
[141] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=850, eig=174.564, occ=0.000
[142] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=851, eig=174.564, occ=0.000
[143] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=852, eig=175.009, occ=0.000
[144] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=853, eig=175.009, occ=0.000
[145] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=854, eig=175.009, occ=0.000
[146] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=855, eig=175.166, occ=0.000
[147] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=856, eig=175.194, occ=0.000
[148] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=857, eig=175.194, occ=0.000
[149] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=858, eig=175.194, occ=0.000
[150] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=859, eig=175.904, occ=0.000
[151] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=860, eig=175.904, occ=0.000
[152] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=861, eig=175.904, occ=0.000
[153] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=862, eig=175.918, occ=0.000
[154] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=863, eig=175.918, occ=0.000
[155] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=864, eig=175.918, occ=0.000
[156] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=867, eig=176.524, occ=0.000
[157] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=868, eig=176.524, occ=0.000
[158] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=869, eig=176.524, occ=0.000
[159] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=882, eig=178.230, occ=0.000
[160] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=883, eig=178.230, occ=0.000
[161] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=884, eig=178.261, occ=0.000
[162] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=885, eig=178.261, occ=0.000
[163] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=886, eig=178.261, occ=0.000
[164] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=895, eig=180.096, occ=0.000
[165] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=896, eig=180.096, occ=0.000
[166] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=897, eig=180.579, occ=0.000
[167] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=898, eig=180.579, occ=0.000
[168] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=899, eig=180.579, occ=0.000
[169] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=903, eig=181.131, occ=0.000
[170] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=907, eig=181.425, occ=0.000
[171] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=908, eig=181.425, occ=0.000
[172] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=913, eig=182.171, occ=0.000
[173] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=914, eig=182.171, occ=0.000
[174] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=919, eig=183.354, occ=0.000
[175] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=920, eig=183.354, occ=0.000
[176] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=921, eig=183.763, occ=0.000
[177] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=922, eig=184.258, occ=0.000
[178] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=923, eig=184.258, occ=0.000
[179] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=924, eig=184.266, occ=0.000
[180] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=928, eig=185.123, occ=0.000
[181] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=929, eig=185.123, occ=0.000
[182] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=934, eig=186.194, occ=0.000
[183] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=935, eig=186.194, occ=0.000
[184] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=944, eig=186.975, occ=0.000
[185] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=945, eig=186.975, occ=0.000
[186] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=946, eig=186.975, occ=0.000
[187] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=988, eig=192.619, occ=0.000
[188] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=989, eig=192.619, occ=0.000
[189] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=990, eig=192.619, occ=0.000
[190] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=996, eig=194.146, occ=0.000
[191] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=997, eig=194.146, occ=0.000
[192] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=998, eig=194.146, occ=0.000
[193] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1014, eig=195.889, occ=0.000
[194] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1015, eig=195.889, occ=0.000
[195] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1016, eig=195.889, occ=0.000
[196] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1017, eig=196.437, occ=0.000
[197] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1018, eig=196.437, occ=0.000
[198] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1019, eig=196.437, occ=0.000
[199] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1020, eig=196.463, occ=0.000
[200] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1021, eig=196.463, occ=0.000
[201] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1022, eig=196.463, occ=0.000
[202] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1023, eig=197.259, occ=0.000
[203] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1024, eig=197.259, occ=0.000
[204] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1025, eig=197.259, occ=0.000
[205] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1032, eig=199.149, occ=0.000
[206] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1033, eig=199.184, occ=0.000
[207] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1034, eig=199.257, occ=0.000
[208] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1035, eig=199.257, occ=0.000
[209] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1036, eig=200.057, occ=0.000
[210] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1037, eig=200.057, occ=0.000
[211] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1038, eig=200.057, occ=0.000
[212] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1039, eig=200.088, occ=0.000
[213] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1040, eig=200.088, occ=0.000
[214] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1041, eig=200.088, occ=0.000
[215] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1042, eig=200.329, occ=0.000
[216] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1043, eig=200.329, occ=0.000
[217] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1044, eig=200.329, occ=0.000
[218] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1048, eig=201.438, occ=0.000
[219] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1049, eig=201.438, occ=0.000
[220] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1050, eig=201.438, occ=0.000
[221] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1059, eig=202.403, occ=0.000
[222] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1060, eig=202.403, occ=0.000
[223] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1061, eig=202.403, occ=0.000
[224] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1071, eig=204.566, occ=0.000
[225] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1072, eig=204.566, occ=0.000
[226] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1073, eig=204.566, occ=0.000
[227] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1080, eig=206.785, occ=0.000
[228] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1093, eig=207.805, occ=0.000
[229] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1094, eig=207.805, occ=0.000
[230] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1095, eig=207.805, occ=0.000
[231] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1108, eig=209.851, occ=0.000
[232] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1109, eig=209.851, occ=0.000
[233] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1110, eig=209.851, occ=0.000
[234] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1129, eig=211.290, occ=0.000
[235] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1130, eig=211.290, occ=0.000
[236] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1131, eig=211.302, occ=0.000
[237] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1132, eig=211.302, occ=0.000
[238] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1133, eig=211.302, occ=0.000
[239] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1134, eig=211.806, occ=0.000
[240] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1135, eig=211.806, occ=0.000
[241] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1136, eig=211.806, occ=0.000
[242] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1138, eig=212.281, occ=0.000
[243] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1139, eig=212.281, occ=0.000
[244] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1140, eig=212.281, occ=0.000
[245] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1141, eig=213.140, occ=0.000
[246] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1142, eig=213.140, occ=0.000
[247] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1143, eig=213.140, occ=0.000
[248] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1144, eig=213.668, occ=0.000
[249] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1145, eig=213.668, occ=0.000
[250] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1146, eig=214.118, occ=0.000
[251] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1147, eig=214.118, occ=0.000
[252] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1148, eig=214.118, occ=0.000
[253] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1149, eig=214.152, occ=0.000
[254] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1150, eig=214.152, occ=0.000
[255] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1151, eig=214.152, occ=0.000
[256] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1152, eig=214.370, occ=0.000
[257] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1153, eig=214.370, occ=0.000
[258] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1154, eig=214.370, occ=0.000
[259] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1155, eig=214.397, occ=0.000
[260] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1156, eig=214.397, occ=0.000
[261] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1157, eig=214.397, occ=0.000
[262] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1161, eig=215.170, occ=0.000
[263] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1162, eig=215.384, occ=0.000
[264] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1163, eig=215.384, occ=0.000
[265] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1164, eig=215.384, occ=0.000
[266] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1165, eig=215.541, occ=0.000
[267] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1166, eig=215.541, occ=0.000
[268] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1167, eig=215.541, occ=0.000
[269] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1171, eig=215.685, occ=0.000
[270] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1172, eig=215.685, occ=0.000
[271] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1173, eig=215.685, occ=0.000
[272] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1180, eig=216.785, occ=0.000
[273] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1181, eig=216.785, occ=0.000
[274] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1182, eig=216.785, occ=0.000
[275] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1183, eig=217.073, occ=0.000
[276] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1184, eig=217.073, occ=0.000
[277] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1186, eig=217.896, occ=0.000
[278] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1187, eig=217.896, occ=0.000
[279] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1188, eig=217.896, occ=0.000
[280] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1189, eig=217.929, occ=0.000
[281] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1190, eig=217.929, occ=0.000
[282] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1191, eig=217.929, occ=0.000
[283] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1192, eig=218.118, occ=0.000
[284] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1193, eig=218.118, occ=0.000
[285] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1194, eig=218.118, occ=0.000
[286] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1195, eig=218.822, occ=0.000
[287] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1196, eig=218.822, occ=0.000
[288] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1197, eig=219.035, occ=0.000
[289] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1198, eig=219.035, occ=0.000
[290] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1199, eig=219.035, occ=0.000
[291] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1200, eig=219.061, occ=0.000
[292] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1201, eig=219.061, occ=0.000
[293] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1202, eig=219.061, occ=0.000
[294] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1203, eig=220.047, occ=0.000
[295] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1209, eig=220.596, occ=0.000
[296] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1219, eig=222.149, occ=0.000
[297] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1220, eig=222.149, occ=0.000
[298] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1221, eig=222.149, occ=0.000
[299] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1225, eig=222.484, occ=0.000
[300] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1226, eig=222.531, occ=0.000
[301] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1227, eig=222.531, occ=0.000
[302] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1228, eig=222.531, occ=0.000
[303] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1231, eig=223.307, occ=0.000
[304] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1232, eig=223.307, occ=0.000
[305] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1240, eig=224.918, occ=0.000
[306] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1241, eig=224.918, occ=0.000
[307] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1245, eig=225.182, occ=0.000
[308] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1246, eig=225.451, occ=0.000
[309] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1247, eig=225.451, occ=0.000
[310] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1248, eig=225.451, occ=0.000
[311] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1249, eig=225.478, occ=0.000
[312] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1250, eig=225.478, occ=0.000
[313] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1251, eig=225.478, occ=0.000
[314] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1254, eig=226.849, occ=0.000
[315] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1255, eig=226.873, occ=0.000
[316] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1256, eig=226.873, occ=0.000
[317] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1257, eig=226.873, occ=0.000
[318] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1261, eig=227.479, occ=0.000
[319] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1262, eig=227.479, occ=0.000
[320] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1275, eig=229.646, occ=0.000
[321] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1276, eig=229.646, occ=0.000
[322] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1277, eig=229.646, occ=0.000
[323] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1292, eig=231.043, occ=0.000
[324] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1293, eig=231.295, occ=0.000
[325] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1294, eig=231.295, occ=0.000
[326] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1295, eig=231.295, occ=0.000
[327] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1298, eig=232.375, occ=0.000
[328] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1299, eig=232.375, occ=0.000
[329] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1306, eig=233.273, occ=0.000
[330] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1307, eig=233.273, occ=0.000
[331] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1308, eig=233.273, occ=0.000
[332] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1321, eig=234.831, occ=0.000
[333] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1322, eig=234.831, occ=0.000
[334] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1323, eig=234.831, occ=0.000
[335] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1324, eig=234.853, occ=0.000
[336] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1325, eig=234.853, occ=0.000
[337] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1338, eig=237.669, occ=0.000
[338] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1339, eig=237.669, occ=0.000
[339] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1340, eig=237.669, occ=0.000
[340] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1357, eig=240.535, occ=0.000
[341] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1358, eig=240.535, occ=0.000
[342] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1359, eig=240.535, occ=0.000
[343] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1360, eig=241.486, occ=0.000
[344] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1361, eig=241.486, occ=0.000
[345] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1362, eig=241.486, occ=0.000
[346] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1363, eig=241.807, occ=0.000
[347] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1364, eig=241.807, occ=0.000
[348] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1365, eig=241.807, occ=0.000
[349] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1369, eig=242.606, occ=0.000
[350] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1370, eig=242.606, occ=0.000
[351] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1371, eig=242.606, occ=0.000
[352] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1377, eig=243.754, occ=0.000
[353] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1378, eig=243.779, occ=0.000
[354] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1379, eig=243.779, occ=0.000
[355] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1380, eig=243.779, occ=0.000
[356] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1381, eig=244.658, occ=0.000
[357] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1382, eig=244.658, occ=0.000
[358] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1383, eig=244.658, occ=0.000
[359] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1386, eig=245.338, occ=0.000
[360] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1387, eig=245.338, occ=0.000
[361] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1388, eig=245.338, occ=0.000
[362] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1389, eig=245.383, occ=0.000
[363] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1390, eig=245.383, occ=0.000
[364] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1391, eig=245.383, occ=0.000
[365] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1392, eig=245.559, occ=0.000
[366] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1393, eig=245.821, occ=0.000
[367] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1394, eig=245.821, occ=0.000
[368] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1395, eig=245.821, occ=0.000
[369] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1399, eig=246.525, occ=0.000
[370] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1400, eig=246.525, occ=0.000
[371] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1401, eig=246.525, occ=0.000
[372] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1402, eig=246.936, occ=0.000
[373] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1403, eig=246.936, occ=0.000
[374] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1404, eig=246.936, occ=0.000
[375] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1405, eig=247.961, occ=0.000
[376] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1409, eig=248.511, occ=0.000
[377] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1410, eig=248.511, occ=0.000
[378] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1411, eig=248.511, occ=0.000
[379] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1412, eig=248.545, occ=0.000
[380] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1413, eig=248.545, occ=0.000
[381] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1414, eig=248.545, occ=0.000
[382] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1415, eig=248.619, occ=0.000
[383] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1416, eig=248.619, occ=0.000
[384] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1423, eig=249.536, occ=0.000
[385] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1424, eig=249.536, occ=0.000
[386] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1425, eig=249.536, occ=0.000
[387] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1429, eig=250.480, occ=0.000
[388] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1441, eig=252.209, occ=0.000
[389] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1442, eig=252.209, occ=0.000
[390] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1443, eig=252.209, occ=0.000
[391] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1450, eig=254.178, occ=0.000
[392] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1451, eig=254.178, occ=0.000
[393] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1452, eig=254.178, occ=0.000
[394] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1457, eig=254.686, occ=0.000
[395] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1458, eig=254.687, occ=0.000
[396] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1459, eig=254.687, occ=0.000
[397] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1460, eig=254.696, occ=0.000
[398] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1461, eig=254.697, occ=0.000
[399] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1465, eig=255.190, occ=0.000
[400] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1466, eig=255.191, occ=0.000
[401] spin=0, kpt=[0.063, 0.063, 0.063], weight=0.016, band=1467, eig=255.192, occ=0.000
Out[12]:

Convergence of the total energy wrt ecut

The energies are obtained from the deltafactor calculations performed at the Wien2K equilibrium volume

In [13]:
fig = report.plot_etotal_vs_ecut(show=False)
In [14]:
fig = report.plot_etotal_vs_ecut(inv_ecut=True, show=False)

Convergence of the Delta-Gauge results

The Delta-gauge compares the Equation Of State (EOS) of the elemental solid of the element calculated using the pseudo potential to reference curves calculated using an all electron method. The Delta-gauge was introduced by K. Lejaeghere, V. Van Speybroeck, G. Van Oost, and&S. Cottenier in Critical Reviews in Solid State and Materials Sciences 39, 1

A comparison using the Delta-gauge between many codes and many pseudo tables can be found at the center for molecular modeling and in Science 351, 1394-1395

In [15]:
fig = report.plot_deltafactor_convergence(xc=pseudo.xc, what=("dfact_meV", "dfactprime_meV"), show=False)

Reference data: DeltaFactorEntry(symbol='Ca', v0=37.9677, b0=0.11469397169723075, b1=2.5, xc=PW)

Convergence of $\Delta v_0$, $\Delta b_0$, and $\Delta b_1$ (deltafactor tests)

In [16]:
# Absolute difference with respect to Wien2k results.
fig = report.plot_deltafactor_convergence(xc=pseudo.xc, what=("-dfact_meV", "-dfactprime_meV"), show=False)

Reference data: DeltaFactorEntry(symbol='Ca', v0=37.9677, b0=0.11469397169723075, b1=2.5, xc=PW)

Delta-gauge EOS for the different cutoff energies

In [17]:
fig = report.plot_deltafactor_eos(show=False)

Convergence of the GBRV lattice parameters

The GBRV tests compare the lattice parameter of a FCC and BCC lattice of the element to all electron reference data. The test was introduced by Kevin F. Garrity, Joseph W. Bennett, Karin M. Rabe, and David Vanderbilt in developing th GBRV pseudo potential table. More information can be found in Computational Materials Science 81, 446-452.

In [18]:
fig = report.plot_gbrv_convergence(show=False)

dojo report does not contain trial: gbrv_fcc

Convergence of the phonon frequencies at $\Gamma$

The calculation is performed with the Wien2k relaxed parameters obtained from the deltafactor CIF files.

In [19]:
fig = report.plot_phonon_convergence(show=False)

dojo report does not contain trial: phgamma

GBRV EOS for the FCC structure

In [20]:
fig = report.plot_gbrv_eos(struct_type="fcc", show=False)

dojo report does not contain trial: gbrv_fcc

GBRV EOS for the BCC structure

In [21]:
fig = report.plot_gbrv_eos(struct_type="bcc", show=False)

dojo report does not contain trial: gbrv_bcc