def plot_bands(
outcar="OUTCAR",
savefig="wannier90_bands.pdf",
show=False,
elimit=None,
compare=False,
):
"""This method plots wannier bands"""
plt.rcParams["mathtext.default"] = "regular"
plt.rcParams["font.family"] = "Arial"
plt.rc("font", size=22) # controls default text sizes
plt.rc("axes", titlesize=22) # fontsize of the axes title
plt.rc("axes", labelsize=22) # fontsize of the x and y labels
plt.rc("xtick", labelsize=22) # fontsize of the tick labels
plt.rc("ytick", labelsize=22) # fontsize of the tick labels
# Reading Fermi from OUTCAR
fi = open(outcar, "r")
for line in fi:
if re.search("Fermi energy", line) or re.search("E-fermi", line):
line_fermi = line
val = re.search(r"(\-?\d+\.?\d*)", line_fermi)
EFERMI = float(val.group(1))
fi.close()
print("Fermi energy = {:4.4f} eV".format(EFERMI))
# Reading labels
fi = open("wannier90_band.gnu", "r")
data = fi.read()
fi.close()
label_line = re.findall(r'xtics\s*\(([\s"A-Z0-9.,|]*)\)', data)
label_line_split = label_line[0].split(",")
ticks = []
knames = []
for i in label_line_split:
knames.append(i.split()[0])
ticks.append(float(i.split()[1]))
knames = [i.strip('"') for i in knames]
# Getting wannier band data
x = []
y = []
with open("wannier90_band.dat", "r") as f:
lines = f.readlines()
x.append([])
y.append([])
i = 0
for line in lines:
if line != " \n":
x[i].append(float(line.split()[0]))
y[i].append(float(line.split()[1]))
else:
x.append([])
y.append([])
i += 1
# There sometimes is an extra line in wannier90_band.dat.
# We will remove it if it is there.
if not x[-1]:
x = np.array(x[:-1])
y = np.array(y[:-1])
else:
x = np.array(x)
y = np.array(y)
if not compare:
# Plotting
fig = plt.figure(figsize=(13, 9))
ax = fig.add_subplot(111)
fig.tight_layout()
for i in range(len(x)):
ax.plot(x[i], y[i] - EFERMI, color="blue")
ax.set_xlim(x.min(), x.max())
if elimit:
ax.set_ylim(elimit)
ax.set_xticks(ticks)
ax.set_xticklabels(knames)
ax.set_xlabel(r"$k$-path")
ax.set_ylabel(r"$E-E_F$ (eV)")
ax.axhline(y=0, color="black", ls="--")
ax.grid()
for xc in ticks:
ax.axvline(x=xc, color="k")
if show:
plt.show()
return None, None
else:
plt.savefig(savefig, bbox_inches="tight")
return fig, ax
else:
# Comparison with DFT bands from PyProcar
# Input axis from PyProcar plot to get x axis ticks
fig, ax = pyprocar.bandsplot(
"PROCAR",
outcar=outcar,
kpointsfile="KPOINTS",
elimit=elimit,
mode="plain",
color="red",
show=False,
verbose=False,
)
ticks_pyprocar = [ax.lines[-i].get_xdata()[0] for i in range(2, len(ticks) + 2)]
ticks_pyprocar.sort()
x_new = np.zeros((x.shape), dtype="float64")
for ix in range(len(x)):
for iix in range(x.shape[1]):
x_new[ix, iix] = kpoint_conversion(x[ix, iix], ticks, ticks_pyprocar)
# Plotting
for i in range(len(x_new)):
ax.plot(x_new[i], y[i] - EFERMI, color="blue", linewidth=2)
ax.set_xlim(x_new.min(), x_new.max())
if elimit:
ax.set_ylim(elimit)
ax.set_xticks(ticks)
ax.set_xticklabels(knames)
ax.set_xlabel(r"$k$-path")
ax.set_ylabel(r"$E-E_F$ (eV)")
ax.axhline(y=0, color="black", ls="--")
ax.grid()
# for xc in ticks:
# ax.axvline(x=xc, color="k")
# legend
custom_lines = [
Line2D([0], [0], color="red", lw=2),
Line2D([0], [0], color="blue", lw=2),
]
plt.legend(custom_lines, ["DFT", "wannier90"])
# replot with PyProcar with new axis
if show:
savefig = None
pyprocar.bandsplot(
"PROCAR",
outcar=outcar,
kpointsfile="KPOINTS",
elimit=elimit,
mode="plain",
color="red",
show=show,
ax=ax,
savefig=savefig,
verbose=False,
)
import pyprocar pyprocar.bandsplot( procarfile="PROCAR", mode="scatter", atoms=[0], #Si #orbitals=[4, 5, 6, 7, 8], fermi=0.0, show = False, nbands=24, )
import pyprocar
pyprocar.bandsplot(
'PROCAR',
outcar='OUTCAR',
elimit=[-14, 8],
kticks=list(range(0, 400, 100)) + [399],
# knames = [u'$L$',u'$\\Gamma$',u'$X$',u'$U|K$',u'$\\Gamma$'],
cmap='Reds',
# mode = 'scatter',
# mode = 'atomic',
mode='parametric',
# markersize = 200,
atoms=[1],
# orbitals = [0],
# orbitals = [1],
# orbitals = [2],
# orbitals = [3],
# orbitals = [1,2,3],
# orbitals = [4,5,6,7,8],
orbitals=[0, 1, 2, 3, 4, 5, 6, 7, 8],
kpointsfile='KPOINTS',
)
import pyprocar
#plot band structure M-G-K-M
pyprocar.bandsplot('PROCAR',
outcar='OUTCAR',
kticks=[0, 39, 79, 119, 159],
knames=['M', 'G', 'K', 'M'],
elimit=[-2, 2],
mode='plain',
color='blue',
code='vasp')
#plot 2d band structure
for e in [0, -0.3, -0.6, -1, -1.2]:
pyprocar.fermi2D('2dband2/PROCAR',
outcar='2dband2/OUTCAR',
st=True,
energy=e,
noarrow=True,
spin=1,
code='vasp')
import pyprocar
pyprocar.bandsplot(
file='../examples/SrVO3/nospin/PROCAR3',
mode='parametric',
elimit=[-6, 6],
orbitals=[4, 5, 6, 7, 8],
vmin=0,
vmax=1,
#code = 'elk',
kpointsfile='../examples/SrVO3/nospin/KPOINTS3',
outcar='../examples/SrVO3/nospin/OUTCAR3',
savefig='../tests/test.pdf')
# NiO
procar_file = "/Users/uthpala/project-data/abinit/NiO/PROCAR"
abinit_file = "/Users/uthpala/project-data/abinit/NiO/abinit.out"
kpoints_file = "/Users/uthpala/project-data/abinit/NiO/KPOINTS"
abinit_object = AbinitParser(abinit_output=abinit_file)
recLat = abinit_object.reclat
procarFile = ProcarParser()
procarFile.readFile(procar_file)
pyprocar.bandsplot(
procar_file,
abinit_output=abinit_file,
kpointsfile=kpoints_file,
code="abinit",
mode="plain",
elimit=[-20, 20],
)
procar_file = "/Users/uthpala/project-data/PyProcar/fermi-surface/abinit/MgB2-G-centered-shifted/PROCAR"
abinit_file = "/Users/uthpala/project-data/PyProcar/fermi-surface/abinit/MgB2-G-centered-shifted/abinit.out"
abinit_object = AbinitParser(abinit_output=abinit_file)
recLat = abinit_object.reclat
procarFile = ProcarParser()
procarFile.readFile(procar_file)
pyprocar.fermi3D(
procar_file,
import pyprocar pyprocar.bandsplot( procarfile="PROCAR", mode="scatter", atoms=[0,1], #CO orbitals=[0],#Orbital s fermi=0.0, show=False, nbands=24, #number bands )
import pyprocar
import pdb
#pdb.set_trace()
pyprocar.bandsplot('PROCAR_2',outcar='OUTCAR_2',fermi=8.02,kticks=[0,119,239,359],knames=['G','X','W','K'],mode='parametric',spin='b',external_file='bsq_2.txt',vmin=-11,vmax=0)
#pyprocar.bandsplot('PROCAR_3',outcar='OUTCAR_3',fermi=8.20,kticks=[0,39,79,119],knames=['G','X','W','K'],mode='plain',elimit=[-11,16])