PseudoDojo notebook for P

In [1]:
from __future__ import print_function, division, unicode_literals
%matplotlib inline
In [2]:
from IPython.display import HTML
HTML('''<script>
code_show=true;
function code_toggle() {
 if (code_show){
 $('div.input').hide();
 } else {
 $('div.input').show();
 }
 code_show = !code_show
}
$( document ).ready(code_toggle);
</script>
The raw code for this IPython notebook is by default hidden for easier reading.
To toggle on/off the raw code, click <a href="javascript:code_toggle()">here</a>.''')
Out[2]:
The raw code for this IPython notebook is by default hidden for easier reading. To toggle on/off the raw code, click here.
In [3]:
from pseudo_dojo.core.pseudos import dojopseudo_from_file
pseudo = dojopseudo_from_file('/Users/setten/software/conda_install/my_stack/pseudo_dojo/pseudo_dojo/pseudos/website/pbesol_s_sr/P.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
P 15 3 2 -116133 psp8
# n l f
1 0 2.0
2 0 2.0
2 1 6.0
3 0 2.0
3 1 3.0
# lmax
2
# l rc ep ncon nbas qcut
0 1.45 0.0 4 9 6.2
1 1.55 0.0 4 9 6.6
2 1.7 0.05 4 9 6.6
# lloc lpopt rc5 dvloc0
4 5 1.45 0.0
# l nproj debl
0 2 3.0
1 2 2.5
2 2 2.0
# icmod fcfact rcfact
3 5.0 1.1
# epsh1 epsh2 depsh
-12.0 12.0 0.02
# rlmax drl
6.0 0.01
 0
In [5]:
# Get data from the oncvpsp output file
from pseudo_dojo.ppcodes.oncvpsp import OncvOutputParser, PseudoGenDataPlotter
onc_parser = OncvOutputParser(pseudo.filepath.replace(".psp8", ".out"))

# Parse the file and build the plotter
onc_parser.scan()
plotter = onc_parser.make_plotter()

AE and PS radial wavefunctions $\phi(r)$

In [6]:
fig = plotter.plot_radial_wfs(show=False)

Arctan of the logarithmic derivatives

From oncvpsp documentation: The plots show $\phi(E) = \arctan(R * d \psi(r)/dr |_R)$ for some $R$ greater than the core radius, where $\psi$ is the solution of the non-local radial equation regular at the origin (i.e., the outward-integrated solution). For a well-designed pseudopotential, $\phi(E)$ will closely track that of the all-electron potential over a wide range of energies from well-below to well-above the valence semi-core states of interest. The steps of $\pi$ indicate localized pseudo wave functions. Spurious steps of $\pi$ indicate "ghost" states, which are localized states than on investigation turn out to have more nodes than appropriate for their energies.

For $GW$ pseudos, no significant deviation should be present up to 8 Hartree.

In [7]:
fig = plotter.plot_atan_logders(show=False)

Convergence in $G$-space estimated by ONCVPSP

These results are obtained in the atomic configuration and should give a reasonable estimate of the convergence behaviour wrt to ecut in crystalline systems.

In [8]:
fig = plotter.plot_ene_vs_ecut(show=False)

Projectors

In general the second projector in any channel should have one node more that the first one. Pushing the energy of the second projector too high may cause an additional node. This will most likely introduce ghosts.

In [9]:
fig = plotter.plot_projectors(show=False)

Core-Valence-Model charge densities

Much better convergence properties can been achieved with icmod 3. In this case, fcfact mainly determines the height of the model core charge while rcfact mainly determines the width of the model core charge.

In [10]:
fig = plotter.plot_densities(show=False)

Local potential and $l$-dependent potentials

In [11]:
fig = plotter.plot_potentials(show=False)

Ghosts Test

Self-consistent band structure calculation performed on a regular mesh. The algorithm to detect ghosts is just an indication usually on the side of false positives. Zoom in on the band plot to see if an actual ghost is there.

In [12]:
fig = report.plot_ebands(with_soc=False, show=False); fig

Found 409 dispersionless states
[0] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=347, eig=82.923, occ=0.000
[1] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=396, eig=91.478, occ=0.000
[2] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=401, eig=92.314, occ=0.000
[3] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=438, eig=99.665, occ=0.000
[4] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=493, eig=109.870, occ=0.000
[5] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=503, eig=111.494, occ=0.000
[6] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=507, eig=112.088, occ=0.000
[7] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=513, eig=113.118, occ=0.000
[8] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=530, eig=115.669, occ=0.000
[9] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=531, eig=115.928, occ=0.000
[10] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=544, eig=117.792, occ=0.000
[11] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=561, eig=120.175, occ=0.000
[12] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=562, eig=120.194, occ=0.000
[13] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=563, eig=120.414, occ=0.000
[14] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=581, eig=122.685, occ=0.000
[15] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=585, eig=123.211, occ=0.000
[16] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=595, eig=124.584, occ=0.000
[17] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=627, eig=128.772, occ=0.000
[18] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=677, eig=135.159, occ=0.000
[19] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=686, eig=136.462, occ=0.000
[20] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=698, eig=138.178, occ=0.000
[21] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=699, eig=138.248, occ=0.000
[22] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=703, eig=138.658, occ=0.000
[23] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=707, eig=139.351, occ=0.000
[24] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=713, eig=139.981, occ=0.000
[25] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=722, eig=141.398, occ=0.000
[26] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=723, eig=141.507, occ=0.000
[27] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=724, eig=141.528, occ=0.000
[28] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=737, eig=143.270, occ=0.000
[29] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=748, eig=144.931, occ=0.000
[30] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=759, eig=146.494, occ=0.000
[31] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=770, eig=147.967, occ=0.000
[32] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=784, eig=149.973, occ=0.000
[33] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=785, eig=150.151, occ=0.000
[34] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=787, eig=150.243, occ=0.000
[35] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=797, eig=151.728, occ=0.000
[36] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=798, eig=151.773, occ=0.000
[37] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=808, eig=153.155, occ=0.000
[38] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=809, eig=153.326, occ=0.000
[39] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=818, eig=154.622, occ=0.000
[40] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=821, eig=154.907, occ=0.000
[41] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=823, eig=155.244, occ=0.000
[42] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=834, eig=157.198, occ=0.000
[43] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=839, eig=157.748, occ=0.000
[44] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=840, eig=157.751, occ=0.000
[45] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=842, eig=158.118, occ=0.000
[46] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=845, eig=158.545, occ=0.000
[47] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=846, eig=158.561, occ=0.000
[48] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=848, eig=158.963, occ=0.000
[49] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=849, eig=159.020, occ=0.000
[50] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=853, eig=159.497, occ=0.000
[51] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=859, eig=160.357, occ=0.000
[52] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=862, eig=160.795, occ=0.000
[53] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=865, eig=161.142, occ=0.000
[54] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=866, eig=161.193, occ=0.000
[55] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=876, eig=162.766, occ=0.000
[56] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=877, eig=163.159, occ=0.000
[57] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=878, eig=163.192, occ=0.000
[58] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=883, eig=163.795, occ=0.000
[59] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=886, eig=164.195, occ=0.000
[60] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=890, eig=164.855, occ=0.000
[61] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=900, eig=166.007, occ=0.000
[62] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=901, eig=166.039, occ=0.000
[63] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=905, eig=166.618, occ=0.000
[64] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=906, eig=166.630, occ=0.000
[65] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=911, eig=167.458, occ=0.000
[66] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=918, eig=168.391, occ=0.000
[67] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=923, eig=169.129, occ=0.000
[68] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=928, eig=170.083, occ=0.000
[69] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=929, eig=170.123, occ=0.000
[70] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=930, eig=170.127, occ=0.000
[71] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=931, eig=170.265, occ=0.000
[72] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=932, eig=170.322, occ=0.000
[73] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=936, eig=170.728, occ=0.000
[74] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=938, eig=171.033, occ=0.000
[75] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=954, eig=172.939, occ=0.000
[76] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=955, eig=172.997, occ=0.000
[77] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=967, eig=174.532, occ=0.000
[78] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=971, eig=175.411, occ=0.000
[79] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=980, eig=176.383, occ=0.000
[80] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=981, eig=176.521, occ=0.000
[81] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=984, eig=176.791, occ=0.000
[82] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=986, eig=177.012, occ=0.000
[83] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=989, eig=177.498, occ=0.000
[84] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=990, eig=177.649, occ=0.000
[85] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=999, eig=178.720, occ=0.000
[86] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1000, eig=178.904, occ=0.000
[87] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1009, eig=179.772, occ=0.000
[88] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1011, eig=180.148, occ=0.000
[89] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1013, eig=180.462, occ=0.000
[90] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1018, eig=180.939, occ=0.000
[91] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1022, eig=181.379, occ=0.000
[92] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1025, eig=181.737, occ=0.000
[93] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1029, eig=182.120, occ=0.000
[94] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1033, eig=182.779, occ=0.000
[95] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1034, eig=182.819, occ=0.000
[96] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1035, eig=182.995, occ=0.000
[97] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1036, eig=183.087, occ=0.000
[98] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1039, eig=183.605, occ=0.000
[99] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1040, eig=183.634, occ=0.000
[100] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1043, eig=183.762, occ=0.000
[101] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1046, eig=184.194, occ=0.000
[102] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1047, eig=184.213, occ=0.000
[103] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1048, eig=184.386, occ=0.000
[104] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1050, eig=184.570, occ=0.000
[105] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1051, eig=184.712, occ=0.000
[106] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1052, eig=184.732, occ=0.000
[107] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1053, eig=185.016, occ=0.000
[108] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1054, eig=185.097, occ=0.000
[109] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1055, eig=185.286, occ=0.000
[110] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1065, eig=186.315, occ=0.000
[111] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1067, eig=186.671, occ=0.000
[112] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1072, eig=187.223, occ=0.000
[113] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1080, eig=188.122, occ=0.000
[114] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1081, eig=188.295, occ=0.000
[115] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1085, eig=188.805, occ=0.000
[116] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1088, eig=189.172, occ=0.000
[117] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1091, eig=189.453, occ=0.000
[118] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1094, eig=189.783, occ=0.000
[119] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1097, eig=190.031, occ=0.000
[120] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1100, eig=190.329, occ=0.000
[121] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1103, eig=190.951, occ=0.000
[122] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1104, eig=190.980, occ=0.000
[123] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1106, eig=191.341, occ=0.000
[124] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1108, eig=191.467, occ=0.000
[125] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1109, eig=191.621, occ=0.000
[126] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1110, eig=191.844, occ=0.000
[127] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1111, eig=191.898, occ=0.000
[128] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1112, eig=192.041, occ=0.000
[129] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1117, eig=192.538, occ=0.000
[130] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1118, eig=192.609, occ=0.000
[131] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1124, eig=193.206, occ=0.000
[132] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1125, eig=193.270, occ=0.000
[133] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1126, eig=193.531, occ=0.000
[134] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1127, eig=193.607, occ=0.000
[135] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1128, eig=193.793, occ=0.000
[136] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1129, eig=193.864, occ=0.000
[137] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1132, eig=194.324, occ=0.000
[138] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1136, eig=194.758, occ=0.000
[139] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1138, eig=195.103, occ=0.000
[140] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1139, eig=195.150, occ=0.000
[141] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1141, eig=195.480, occ=0.000
[142] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1143, eig=195.754, occ=0.000
[143] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1145, eig=196.028, occ=0.000
[144] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1146, eig=196.258, occ=0.000
[145] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1148, eig=196.436, occ=0.000
[146] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1149, eig=196.480, occ=0.000
[147] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1152, eig=196.723, occ=0.000
[148] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1165, eig=198.233, occ=0.000
[149] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1169, eig=198.556, occ=0.000
[150] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1170, eig=198.824, occ=0.000
[151] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1171, eig=198.853, occ=0.000
[152] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1175, eig=199.291, occ=0.000
[153] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1176, eig=199.339, occ=0.000
[154] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1177, eig=199.637, occ=0.000
[155] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1181, eig=200.189, occ=0.000
[156] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1183, eig=200.393, occ=0.000
[157] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1184, eig=200.416, occ=0.000
[158] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1186, eig=200.657, occ=0.000
[159] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1192, eig=201.553, occ=0.000
[160] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1195, eig=201.808, occ=0.000
[161] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1196, eig=201.816, occ=0.000
[162] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1197, eig=201.924, occ=0.000
[163] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1199, eig=202.259, occ=0.000
[164] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1203, eig=202.624, occ=0.000
[165] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1204, eig=202.625, occ=0.000
[166] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1208, eig=203.188, occ=0.000
[167] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1211, eig=203.765, occ=0.000
[168] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1214, eig=204.200, occ=0.000
[169] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1215, eig=204.202, occ=0.000
[170] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1216, eig=204.239, occ=0.000
[171] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1217, eig=204.559, occ=0.000
[172] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1223, eig=205.081, occ=0.000
[173] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1225, eig=205.536, occ=0.000
[174] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1229, eig=206.046, occ=0.000
[175] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1232, eig=206.568, occ=0.000
[176] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1240, eig=207.466, occ=0.000
[177] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1241, eig=207.548, occ=0.000
[178] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1246, eig=208.303, occ=0.000
[179] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1247, eig=208.338, occ=0.000
[180] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1250, eig=208.659, occ=0.000
[181] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1253, eig=209.226, occ=0.000
[182] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1259, eig=209.916, occ=0.000
[183] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1260, eig=209.975, occ=0.000
[184] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1261, eig=210.161, occ=0.000
[185] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1262, eig=210.191, occ=0.000
[186] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1265, eig=210.427, occ=0.000
[187] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1270, eig=210.942, occ=0.000
[188] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1271, eig=211.163, occ=0.000
[189] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1275, eig=211.699, occ=0.000
[190] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1276, eig=211.800, occ=0.000
[191] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1277, eig=211.824, occ=0.000
[192] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1278, eig=211.986, occ=0.000
[193] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1283, eig=212.891, occ=0.000
[194] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1284, eig=213.075, occ=0.000
[195] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1285, eig=213.085, occ=0.000
[196] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1287, eig=213.537, occ=0.000
[197] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1288, eig=213.551, occ=0.000
[198] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1289, eig=213.697, occ=0.000
[199] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1294, eig=214.196, occ=0.000
[200] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1295, eig=214.241, occ=0.000
[201] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1297, eig=214.536, occ=0.000
[202] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1298, eig=214.542, occ=0.000
[203] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1302, eig=215.072, occ=0.000
[204] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1303, eig=215.225, occ=0.000
[205] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1304, eig=215.230, occ=0.000
[206] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1308, eig=215.745, occ=0.000
[207] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1310, eig=215.967, occ=0.000
[208] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1311, eig=216.060, occ=0.000
[209] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1313, eig=216.339, occ=0.000
[210] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1314, eig=216.388, occ=0.000
[211] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1315, eig=216.596, occ=0.000
[212] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1316, eig=216.735, occ=0.000
[213] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1318, eig=217.154, occ=0.000
[214] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1319, eig=217.332, occ=0.000
[215] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1323, eig=217.897, occ=0.000
[216] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1324, eig=217.914, occ=0.000
[217] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1326, eig=218.087, occ=0.000
[218] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1330, eig=218.546, occ=0.000
[219] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1331, eig=218.657, occ=0.000
[220] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1335, eig=218.978, occ=0.000
[221] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1338, eig=219.495, occ=0.000
[222] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1339, eig=219.544, occ=0.000
[223] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1340, eig=219.596, occ=0.000
[224] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1341, eig=219.716, occ=0.000
[225] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1342, eig=219.727, occ=0.000
[226] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1343, eig=219.867, occ=0.000
[227] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1345, eig=220.028, occ=0.000
[228] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1349, eig=220.555, occ=0.000
[229] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1351, eig=221.003, occ=0.000
[230] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1352, eig=221.018, occ=0.000
[231] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1353, eig=221.030, occ=0.000
[232] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1355, eig=221.299, occ=0.000
[233] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1358, eig=221.706, occ=0.000
[234] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1359, eig=221.714, occ=0.000
[235] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1361, eig=222.050, occ=0.000
[236] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1364, eig=222.190, occ=0.000
[237] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1366, eig=222.513, occ=0.000
[238] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1374, eig=223.395, occ=0.000
[239] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1375, eig=223.665, occ=0.000
[240] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1378, eig=223.918, occ=0.000
[241] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1379, eig=223.923, occ=0.000
[242] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1383, eig=224.425, occ=0.000
[243] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1385, eig=224.850, occ=0.000
[244] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1387, eig=225.111, occ=0.000
[245] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1388, eig=225.447, occ=0.000
[246] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1389, eig=225.473, occ=0.000
[247] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1390, eig=225.604, occ=0.000
[248] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1391, eig=225.672, occ=0.000
[249] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1393, eig=225.959, occ=0.000
[250] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1395, eig=226.095, occ=0.000
[251] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1396, eig=226.201, occ=0.000
[252] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1401, eig=226.587, occ=0.000
[253] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1403, eig=226.927, occ=0.000
[254] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1404, eig=226.970, occ=0.000
[255] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1405, eig=227.112, occ=0.000
[256] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1406, eig=227.312, occ=0.000
[257] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1409, eig=227.517, occ=0.000
[258] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1410, eig=227.584, occ=0.000
[259] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1411, eig=227.656, occ=0.000
[260] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1413, eig=227.918, occ=0.000
[261] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1414, eig=227.922, occ=0.000
[262] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1416, eig=228.211, occ=0.000
[263] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1417, eig=228.302, occ=0.000
[264] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1418, eig=228.340, occ=0.000
[265] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1420, eig=228.594, occ=0.000
[266] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1422, eig=228.822, occ=0.000
[267] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1424, eig=228.966, occ=0.000
[268] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1426, eig=229.187, occ=0.000
[269] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1428, eig=229.537, occ=0.000
[270] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1430, eig=229.634, occ=0.000
[271] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1431, eig=229.778, occ=0.000
[272] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1432, eig=229.794, occ=0.000
[273] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1439, eig=230.481, occ=0.000
[274] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1440, eig=230.616, occ=0.000
[275] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1445, eig=231.298, occ=0.000
[276] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1448, eig=231.474, occ=0.000
[277] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1450, eig=231.702, occ=0.000
[278] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1451, eig=231.770, occ=0.000
[279] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1454, eig=232.233, occ=0.000
[280] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1455, eig=232.270, occ=0.000
[281] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1457, eig=232.566, occ=0.000
[282] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1458, eig=232.567, occ=0.000
[283] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1459, eig=232.621, occ=0.000
[284] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1460, eig=232.644, occ=0.000
[285] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1461, eig=232.898, occ=0.000
[286] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1462, eig=232.903, occ=0.000
[287] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1464, eig=233.303, occ=0.000
[288] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1465, eig=233.396, occ=0.000
[289] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1469, eig=233.860, occ=0.000
[290] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1474, eig=234.494, occ=0.000
[291] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1475, eig=234.523, occ=0.000
[292] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1476, eig=234.613, occ=0.000
[293] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1478, eig=234.808, occ=0.000
[294] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1479, eig=234.957, occ=0.000
[295] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1481, eig=235.100, occ=0.000
[296] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1483, eig=235.309, occ=0.000
[297] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1484, eig=235.368, occ=0.000
[298] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1485, eig=235.453, occ=0.000
[299] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1488, eig=235.670, occ=0.000
[300] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1489, eig=235.797, occ=0.000
[301] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1490, eig=235.841, occ=0.000
[302] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1491, eig=235.947, occ=0.000
[303] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1492, eig=235.966, occ=0.000
[304] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1494, eig=236.354, occ=0.000
[305] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1495, eig=236.458, occ=0.000
[306] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1496, eig=236.507, occ=0.000
[307] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1498, eig=236.711, occ=0.000
[308] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1499, eig=236.735, occ=0.000
[309] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1501, eig=237.199, occ=0.000
[310] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1505, eig=237.507, occ=0.000
[311] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1509, eig=237.854, occ=0.000
[312] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1510, eig=237.903, occ=0.000
[313] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1511, eig=237.943, occ=0.000
[314] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1513, eig=238.295, occ=0.000
[315] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1514, eig=238.354, occ=0.000
[316] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1515, eig=238.586, occ=0.000
[317] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1516, eig=238.626, occ=0.000
[318] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1517, eig=238.695, occ=0.000
[319] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1518, eig=238.695, occ=0.000
[320] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1523, eig=239.226, occ=0.000
[321] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1524, eig=239.291, occ=0.000
[322] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1527, eig=239.557, occ=0.000
[323] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1530, eig=239.971, occ=0.000
[324] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1531, eig=240.045, occ=0.000
[325] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1532, eig=240.138, occ=0.000
[326] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1533, eig=240.235, occ=0.000
[327] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1534, eig=240.256, occ=0.000
[328] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1535, eig=240.279, occ=0.000
[329] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1538, eig=240.595, occ=0.000
[330] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1539, eig=240.735, occ=0.000
[331] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1540, eig=240.854, occ=0.000
[332] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1541, eig=240.887, occ=0.000
[333] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1545, eig=241.275, occ=0.000
[334] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1547, eig=241.416, occ=0.000
[335] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1550, eig=241.693, occ=0.000
[336] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1552, eig=241.823, occ=0.000
[337] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1553, eig=241.828, occ=0.000
[338] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1554, eig=241.855, occ=0.000
[339] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1555, eig=242.081, occ=0.000
[340] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1556, eig=242.135, occ=0.000
[341] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1557, eig=242.181, occ=0.000
[342] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1563, eig=242.805, occ=0.000
[343] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1565, eig=243.143, occ=0.000
[344] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1566, eig=243.176, occ=0.000
[345] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1569, eig=243.456, occ=0.000
[346] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1570, eig=243.483, occ=0.000
[347] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1571, eig=243.507, occ=0.000
[348] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1572, eig=243.753, occ=0.000
[349] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1574, eig=243.879, occ=0.000
[350] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1581, eig=244.605, occ=0.000
[351] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1583, eig=244.814, occ=0.000
[352] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1584, eig=244.878, occ=0.000
[353] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1585, eig=244.923, occ=0.000
[354] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1586, eig=244.971, occ=0.000
[355] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1587, eig=245.236, occ=0.000
[356] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1588, eig=245.240, occ=0.000
[357] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1590, eig=245.584, occ=0.000
[358] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1592, eig=245.795, occ=0.000
[359] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1593, eig=245.822, occ=0.000
[360] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1594, eig=245.902, occ=0.000
[361] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1595, eig=246.144, occ=0.000
[362] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1599, eig=246.418, occ=0.000
[363] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1600, eig=246.612, occ=0.000
[364] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1601, eig=246.801, occ=0.000
[365] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1602, eig=246.835, occ=0.000
[366] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1603, eig=246.856, occ=0.000
[367] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1605, eig=247.263, occ=0.000
[368] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1606, eig=247.291, occ=0.000
[369] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1607, eig=247.349, occ=0.000
[370] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1608, eig=247.466, occ=0.000
[371] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1609, eig=247.486, occ=0.000
[372] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1610, eig=247.639, occ=0.000
[373] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1613, eig=248.047, occ=0.000
[374] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1614, eig=248.096, occ=0.000
[375] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1616, eig=248.323, occ=0.000
[376] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1617, eig=248.351, occ=0.000
[377] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1622, eig=248.885, occ=0.000
[378] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1625, eig=249.370, occ=0.000
[379] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1626, eig=249.385, occ=0.000
[380] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1627, eig=249.517, occ=0.000
[381] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1628, eig=249.591, occ=0.000
[382] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1629, eig=249.614, occ=0.000
[383] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1630, eig=249.637, occ=0.000
[384] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1631, eig=249.768, occ=0.000
[385] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1634, eig=250.132, occ=0.000
[386] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1635, eig=250.325, occ=0.000
[387] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1637, eig=250.408, occ=0.000
[388] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1638, eig=250.459, occ=0.000
[389] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1641, eig=250.794, occ=0.000
[390] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1642, eig=250.879, occ=0.000
[391] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1643, eig=251.028, occ=0.000
[392] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1645, eig=251.303, occ=0.000
[393] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1647, eig=251.516, occ=0.000
[394] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1648, eig=251.564, occ=0.000
[395] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1649, eig=251.740, occ=0.000
[396] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1650, eig=251.783, occ=0.000
[397] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1651, eig=251.854, occ=0.000
[398] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1652, eig=252.006, occ=0.000
[399] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1653, eig=252.033, occ=0.000
[400] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1654, eig=252.297, occ=0.000
[401] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1656, eig=252.406, occ=0.000
[402] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1657, eig=252.508, occ=0.000
[403] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1658, eig=252.522, occ=0.000
[404] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1659, eig=252.551, occ=0.000
[405] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1660, eig=252.651, occ=0.000
[406] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1662, eig=252.784, occ=0.000
[407] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1663, eig=253.095, occ=0.000
[408] spin=0, kpt=[0.045, 0.167, 0.063], weight=0.030, band=1664, eig=253.169, occ=0.000
Out[12]:

Convergence of the total energy wrt ecut

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

In [13]:
fig = report.plot_etotal_vs_ecut(show=False)

dojo report does not contain trial: deltafactor
In [14]:
fig = report.plot_etotal_vs_ecut(inv_ecut=True, show=False)

dojo report does not contain trial: deltafactor

Convergence of the Delta-Gauge results

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

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

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

dojo report does not contain trial: deltafactor

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

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

dojo report does not contain trial: deltafactor

Delta-gauge EOS for the different cutoff energies

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

dojo report does not contain trial: deltafactor

Convergence of the GBRV lattice parameters

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

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

dojo report does not contain trial: gbrv_fcc

Convergence of the phonon frequencies at $\Gamma$

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

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

GBRV EOS for the FCC structure

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

dojo report does not contain trial: gbrv_fcc

GBRV EOS for the BCC structure

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

dojo report does not contain trial: gbrv_bcc