def plot_band_fitting(self,
kvectors=np.array([[0, 0, 0], [0.5, 0, 0],
[0.5, 0.5, 0], [0, 0, 0],
[.5, .5, .5]]),
knames=['$\Gamma$', 'X', 'M', '$\Gamma$', 'R'],
supercell_matrix=None,
npoints=100,
efermi=None,
erange=None,
fullband_color='blue',
downfolded_band_color='green',
marker='o',
ax=None,
savefig='Downfolded_band.png',
cell=np.eye(3),
show=True):
"""
Parameters:
========================================
kvectors: coordinates of special k-points
knames: names of special k-points
supercell_matrix: If the structure is a supercell, the band can be in the primitive cell.
npoints: number of k-points in the band.
efermi: Fermi energy.
erange: range of energy to be shown. e.g. [-5,5]
fullband_color: the color of the full band structure.
downfolded_band_color: the color of the downfolded band structure.
marker: the marker of the downfolded band structure.
ax: matplotlib axes object.
savefig: the filename of the figure to be saved.
show: whether to show the band structure.
"""
ax = plot_band(self.model,
kvectors=kvectors,
knames=knames,
supercell_matrix=supercell_matrix,
npoints=npoints,
color=fullband_color,
alpha=0.8,
marker='',
erange=erange,
efermi=efermi,
cell=cell,
ax=ax)
ax = plot_band(self.ewf,
kvectors=kvectors,
knames=knames,
supercell_matrix=supercell_matrix,
npoints=npoints,
efermi=efermi,
color=downfolded_band_color,
alpha=0.5,
marker=marker,
erange=erange,
cell=cell,
ax=ax)
if savefig is not None:
plt.savefig(savefig)
if show:
plt.show()
def save_to_nc(self, output_path='./', prefix='Downfolded'):
txt_fname = os.path.join(output_path, f"{prefix}_up.txt")
nc_fname = os.path.join(output_path, f"{prefix}_up.nc")
self.lwf_up.save_txt(txt_fname)
self.lwf_up.write_nc(nc_fname, atoms=self.atoms)
txt_fname = os.path.join(output_path, f"{prefix}_down.txt")
nc_fname = os.path.join(output_path, f"{prefix}_down.nc")
self.lwf_down.save_txt(txt_fname)
self.lwf_down.write_nc(nc_fname, atoms=self.atoms)
from banddownfolder.plot import plot_band
ax = plot_band(self.lwf_up)
ax = plot_band(self.lwf_down, color='red')
def plot_band(self, **kwargs):
plot_band(self, **kwargs)
def plot_band(self, **kwargs):
ax=plot_band(self, **kwargs)
return ax