def _log_band_structure_information(band_structure: BandStructure):
log_banner("BAND STRUCTURE")
info = [
"# bands: {}".format(band_structure.nb_bands),
"# k-points: {}".format(len(band_structure.kpoints)),
"Fermi level: {:.3f} eV".format(band_structure.efermi),
"spin polarized: {}".format(band_structure.is_spin_polarized),
"metallic: {}".format(band_structure.is_metal()),
]
logger.info("Input band structure information:")
log_list(info)
if band_structure.is_metal():
return
logger.info("Band gap:")
band_gap_info = []
bg_data = band_structure.get_band_gap()
if not bg_data["direct"]:
band_gap_info.append("indirect band gap: {:.3f} eV".format(
bg_data["energy"]))
direct_data = band_structure.get_direct_band_gap_dict()
direct_bg = min((spin_data["value"] for spin_data in direct_data.values()))
band_gap_info.append("direct band gap: {:.3f} eV".format(direct_bg))
direct_kpoint = []
for spin, spin_data in direct_data.items():
direct_kindex = spin_data["kpoint_index"]
kpt_str = _kpt_str.format(
k=band_structure.kpoints[direct_kindex].frac_coords)
direct_kpoint.append(kpt_str)
band_gap_info.append("direct k-point: {}".format(", ".join(direct_kpoint)))
log_list(band_gap_info)
vbm_data = band_structure.get_vbm()
cbm_data = band_structure.get_cbm()
logger.info("Valence band maximum:")
_log_band_edge_information(band_structure, vbm_data)
logger.info("Conduction band minimum:")
_log_band_edge_information(band_structure, cbm_data)
def get_energy_cutoffs(
energy_cutoff: float, band_structure: BandStructure
) -> Tuple[float, float]:
if energy_cutoff and band_structure.is_metal():
min_e = band_structure.efermi - energy_cutoff
max_e = band_structure.efermi + energy_cutoff
elif energy_cutoff:
min_e = band_structure.get_vbm()["energy"] - energy_cutoff
max_e = band_structure.get_cbm()["energy"] + energy_cutoff
else:
min_e = min(
[band_structure.bands[spin].min() for spin in band_structure.bands.keys()]
)
max_e = max(
[band_structure.bands[spin].max() for spin in band_structure.bands.keys()]
)
return min_e, max_e
efermi = vasp.efermi
eigenvals = vasp.eigenvalues
bs = vasp.get_band_structure(kpoints_filename='KPOINTS',
efermi=efermi,
line_mode=True)
#kpoints_modes = Kpoints_support_modes(3) #Line mode
kpoints = Kpoints.from_file('KPOINTS')
poscar = Poscar.from_file('POSCAR')
incar = Incar.from_file(('INCAR'))
struc = IStructure.from_file('POSCAR')
lattice = struc.lattice
labels = kpoints.labels
space_group = struc.get_space_group_info()
#coords = struc.frac_coords()
BS = BandStructure(kpoints.kpts, eigenvals, lattice, efermi,
structure=struc) #kpoints.kpts
labels_dict = BS.labels_dict
BSSL = BandStructureSymmLine(kpoints.kpts,
eigenvals,
lattice,
efermi,
labels_dict,
structure=struc)
b = vasp.eigenvalue_band_properties
vbm = BS.get_vbm()
cbm = BS.get_cbm()
print(b, efermi, 'cbm:', bs.get_cbm(), 'vbm:',
bs.get_vbm()) #,cbm,vbm#BSSL.get_branch(90)#,kpoints.kpts
#print a.eigenvalue_band_properties,fermi
#vbm = a.eigenvalue_band_properties
def bs_graph(rawdatadir, savedir, e_fermi, soc=False):
run = BSVasprun("{}/vasprun.xml".format(rawdatadir),
parse_projected_eigen=True)
bs = run.get_band_structure(efermi=e_fermi,
line_mode=True,
force_hybrid_mode=True)
bsplot = BSPlotter(bs)
# Get the plot
bsplot.get_plot(vbm_cbm_marker=True, ylim=(-1.5, 1.5), zero_to_efermi=True)
bs_graph.e_fermi = float(bs.efermi)
bs_graph.band_gap = float(bs.get_band_gap()["energy"])
ax = plt.gca()
xlim = ax.get_xlim()
ylim = ax.get_ylim()
ax.hlines(0, xlim[0], xlim[1], linestyle="--", color="black")
ax.tick_params(labelsize=20)
if not soc:
ax.plot((), (), "r-", label="spin up")
ax.plot((), (), "b-", label="spin down")
ax.legend(fontsize=16, loc="upper left")
plt.savefig("{}/BSGraph".format(savedir))
plt.close()
if not soc:
# Print quick info about band gap (source: vasprun.xml)
#print(bs_graph.e_fermi)
#print(bs_graph.band_gap)
# Get quick info about band gap (source: EIGENVAL)
eigenval = Eigenval("{}/EIGENVAL".format(rawdatadir))
bs_graph.band_properties = eigenval.eigenvalue_band_properties
# Get detailed info about band gap and CB/VB in each spin channel
# (source: EIGENVAL)
bs_graph.eigenvalues = eigenval.eigenvalues
bs_graph.kpoints = eigenval.kpoints
poscar = Poscar.from_file("{}/POSCAR".format(rawdatadir))
bs_graph.lattice = poscar.structure.lattice.reciprocal_lattice
bs_graph.eigenvalues[Spin.up] = bs_graph.eigenvalues[
Spin.up][:, :, :-1]
bs_graph.eigenvalues[Spin.down] = bs_graph.eigenvalues[
Spin.down][:, :, :-1]
bs_graph.eigenvalues[Spin.up] = bs_graph.eigenvalues[Spin.up][:, :, 0]
bs_graph.eigenvalues[Spin.down] = bs_graph.eigenvalues[Spin.down][:, :,
0]
bs_graph.eigenvalues[Spin.up] = \
np.transpose(bs_graph.eigenvalues[Spin.up])
bs_graph.eigenvalues[Spin.down] = \
np.transpose(bs_graph.eigenvalues[Spin.down])
bs = BandStructure(bs_graph.kpoints, bs_graph.eigenvalues,
bs_graph.lattice, bs_graph.e_fermi)
bs_graph.vbm = bs.get_vbm()["energy"]
bs_graph.cbm = bs.get_cbm()["energy"]
bs_graph.electronic_gap = bs.get_band_gap()["energy"]
bs_graph.direct = bs.get_band_gap()["direct"]
if bs_graph.vbm and bs_graph.cbm and bs_graph.electronic_gap:
bs_graph.gap_by_spin = bs.get_direct_band_gap_dict()
return
