def plot_band_alignments(directories, run_type='PBE', fmt='pdf'):
"""
Plot CBM's and VBM's of all compounds together, relative to the band
edges of H2O.
Args:
directories (list): list of the directory paths for materials
to include in the plot.
run_type (str): 'PBE' or 'HSE', so that the function knows which
subdirectory to go into (pbe_bands or hse_bands).
fmt (str): matplotlib format style. Check the matplotlib
docs for options.
"""
if run_type == 'HSE':
subdirectory = 'hse_bands'
else:
subdirectory = 'pbe_bands'
band_gaps = {}
for directory in directories:
sub_dir = os.path.join(directory, subdirectory)
if is_converged(sub_dir):
os.chdir(sub_dir)
band_structure = Vasprun('vasprun.xml').get_band_structure()
band_gap = band_structure.get_band_gap()
# Vacuum level energy from LOCPOT.
locpot = Locpot.from_file('LOCPOT')
evac = max(locpot.get_average_along_axis(2))
if not band_structure.is_metal():
is_direct = band_gap['direct']
cbm = band_structure.get_cbm()
vbm = band_structure.get_vbm()
else:
cbm = None
vbm = None
is_direct = False
band_gaps[directory] = {
'CBM': cbm,
'VBM': vbm,
'Direct': is_direct,
'Metal': band_structure.is_metal(),
'E_vac': evac
}
os.chdir('../../')
ax = plt.figure(figsize=(16, 10)).gca()
x_max = len(band_gaps) * 1.315
ax.set_xlim(0, x_max)
# Rectangle representing band edges of water.
ax.add_patch(
plt.Rectangle((0, -5.67),
height=1.23,
width=len(band_gaps),
facecolor='#00cc99',
linewidth=0))
ax.text(len(band_gaps) * 1.01,
-4.44,
r'$\mathrm{H+/H_2}$',
size=20,
verticalalignment='center')
ax.text(len(band_gaps) * 1.01,
-5.67,
r'$\mathrm{O_2/H_2O}$',
size=20,
verticalalignment='center')
x_ticklabels = []
y_min = -8
i = 0
# Nothing but lies.
are_directs, are_indirects, are_metals = False, False, False
for compound in [cpd for cpd in directories if cpd in band_gaps]:
x_ticklabels.append(compound)
# Plot all energies relative to their vacuum level.
evac = band_gaps[compound]['E_vac']
if band_gaps[compound]['Metal']:
cbm = -8
vbm = -2
else:
cbm = band_gaps[compound]['CBM']['energy'] - evac
vbm = band_gaps[compound]['VBM']['energy'] - evac
# Add a box around direct gap compounds to distinguish them.
if band_gaps[compound]['Direct']:
are_directs = True
linewidth = 5
elif not band_gaps[compound]['Metal']:
are_indirects = True
linewidth = 0
# Metals are grey.
if band_gaps[compound]['Metal']:
are_metals = True
linewidth = 0
color_code = '#404040'
else:
color_code = '#002b80'
# CBM
ax.add_patch(
plt.Rectangle((i, cbm),
height=-cbm,
width=0.8,
facecolor=color_code,
linewidth=linewidth,
edgecolor="#e68a00"))
# VBM
ax.add_patch(
plt.Rectangle((i, y_min),
height=(vbm - y_min),
width=0.8,
facecolor=color_code,
linewidth=linewidth,
edgecolor="#e68a00"))
i += 1
ax.set_ylim(y_min, 0)
# Set tick labels
ax.set_xticks([n + 0.4 for n in range(i)])
ax.set_xticklabels(x_ticklabels, family='serif', size=20, rotation=60)
ax.set_yticklabels(ax.get_yticks(), family='serif', size=20)
# Add a legend
height = y_min
if are_directs:
ax.add_patch(
plt.Rectangle((i * 1.165, height),
width=i * 0.15,
height=(-y_min * 0.1),
facecolor='#002b80',
edgecolor='#e68a00',
linewidth=5))
ax.text(i * 1.24,
height - y_min * 0.05,
'Direct',
family='serif',
color='w',
size=20,
horizontalalignment='center',
verticalalignment='center')
height -= y_min * 0.15
if are_indirects:
ax.add_patch(
plt.Rectangle((i * 1.165, height),
width=i * 0.15,
height=(-y_min * 0.1),
facecolor='#002b80',
linewidth=0))
ax.text(i * 1.24,
height - y_min * 0.05,
'Indirect',
family='serif',
size=20,
color='w',
horizontalalignment='center',
verticalalignment='center')
height -= y_min * 0.15
if are_metals:
ax.add_patch(
plt.Rectangle((i * 1.165, height),
width=i * 0.15,
height=(-y_min * 0.1),
facecolor='#404040',
linewidth=0))
ax.text(i * 1.24,
height - y_min * 0.05,
'Metal',
family='serif',
size=20,
color='w',
horizontalalignment='center',
verticalalignment='center')
# Who needs axes?
ax.spines['top'].set_visible(False)
ax.spines['right'].set_visible(False)
ax.spines['bottom'].set_visible(False)
ax.spines['left'].set_visible(False)
ax.yaxis.set_ticks_position('left')
ax.xaxis.set_ticks_position('bottom')
ax.set_ylabel('eV', family='serif', size=24)
if fmt == "None":
return ax
else:
plt.savefig('band_alignments.{}'.format(fmt), transparent=True)
plt.close()
def get_effective_mass():
"""
This function is in a beta stage, and its results are not
guaranteed to be useful.
Finds effective masses from a band structure, using parabolic
fitting to determine the band curvature at the CBM
for electrons and at the VBM for holes. This curvature enters
the equation m* = (hbar)**2 / (d^2E/dk^2).
To consider anisotropy, the k-space directions to the left and right
of the CBM/VBM in the band diagram are returned separately.
*NOTE* Only works for semiconductors and linemode calculations (non-
spin polarized).
>30 k-points per string recommended to obtain
reliable curvatures.
*NOTE* The parabolic fit can be quite sensitive to the number of
k-points fit to, so it might be worthwhile adjusting N_KPTS
to obtain some sense of the error bar.
TODO: Warn user if CBM/VBM is at the edge of the diagram, and which
direction (either left or right) was not actually fit to.
Until fixed, this (most likely) explains any negative masses
returned.
Returns:
Dictionary of the form
{'electron': {'left': e_m_eff_l, 'right': e_m_eff_r},
'hole': {'left': h_m_eff_l, 'right': h_m_eff_r}}
where 'left' and 'right' indicate the reciprocal
directions to the left and right of the extremum in the
band structure.
"""
H_BAR = 6.582119514e-16 # eV*s
M_0 = 9.10938356e-31 # kg
N_KPTS = 6 # Number of k-points included in the parabola.
spin_up = Spin(1)
band_structure = Vasprun('vasprun.xml').get_band_structure()
# Locations of CBM and VBM in band_structure.bands
cbm_band_index = band_structure.get_cbm()['band_index'][spin_up][0]
cbm_kpoint_index = band_structure.get_cbm()['kpoint_index'][0]
vbm_band_index = band_structure.get_vbm()['band_index'][spin_up][0]
vbm_kpoint_index = band_structure.get_vbm()['kpoint_index'][0]
k = {
'electron': {
'left': [],
'right': []
},
'hole': {
'left': [],
'right': []
}
}
E = {
'electron': {
'left': [],
'right': []
},
'hole': {
'left': [],
'right': []
}
}
e_ref_coords = band_structure.kpoints[cbm_kpoint_index]._ccoords
h_ref_coords = band_structure.kpoints[vbm_kpoint_index]._ccoords
for n in range(-N_KPTS, 1):
e_coords = band_structure.kpoints[cbm_kpoint_index + n]._ccoords
h_coords = band_structure.kpoints[vbm_kpoint_index + n]._ccoords
k['electron']['left'].append(((e_coords[0] - e_ref_coords[0])**2 +
(e_coords[1] - e_ref_coords[1])**2 +
(e_coords[2] - e_ref_coords[2])**2)**0.5)
k['hole']['left'].append(((h_coords[0] - h_ref_coords[0])**2 +
(h_coords[1] - h_ref_coords[1])**2 +
(h_coords[2] - h_ref_coords[2])**2)**0.5)
e_energy = band_structure.bands[spin_up][cbm_band_index][
cbm_kpoint_index + n]
h_energy = band_structure.bands[spin_up][vbm_band_index][
vbm_kpoint_index + n]
E['electron']['left'].append(e_energy)
E['hole']['left'].append(h_energy)
for n in range(1, 1 + N_KPTS):
e_coords = band_structure.kpoints[cbm_kpoint_index + n]._ccoords
h_coords = band_structure.kpoints[vbm_kpoint_index + n]._ccoords
k['electron']['right'].append(
((e_coords[0] - e_ref_coords[0])**2 +
(e_coords[1] - e_ref_coords[1])**2 +
(e_coords[2] - e_ref_coords[2])**2)**0.5)
k['hole']['right'].append(((h_coords[0] - h_ref_coords[0])**2 +
(h_coords[1] - h_ref_coords[1])**2 +
(h_coords[2] - h_ref_coords[2])**2)**0.5)
e_energy = band_structure.bands[spin_up][cbm_band_index][
cbm_kpoint_index + n]
h_energy = band_structure.bands[spin_up][vbm_band_index][
vbm_kpoint_index + n]
E['electron']['right'].append(e_energy)
E['hole']['right'].append(h_energy)
# 2nd order fits
e_l_fit = np.poly1d(
np.polyfit(k['electron']['left'], E['electron']['left'], 2))
e_r_fit = np.poly1d(
np.polyfit(k['electron']['right'], E['electron']['right'], 2))
h_l_fit = np.poly1d(np.polyfit(k['hole']['left'], E['hole']['left'], 2))
h_r_fit = np.poly1d(np.polyfit(k['hole']['right'], E['hole']['right'], 2))
# Curvatures
e_l_curvature = e_l_fit.deriv().deriv()[0]
e_r_curvature = e_r_fit.deriv().deriv()[0]
h_l_curvature = h_l_fit.deriv().deriv()[0]
h_r_curvature = h_r_fit.deriv().deriv()[0]
# Unit conversion
e_m_eff_l = 10 * ((H_BAR**2) / e_l_curvature) / M_0
e_m_eff_r = 10 * ((H_BAR**2) / e_r_curvature) / M_0
h_m_eff_l = -10 * ((H_BAR**2) / h_l_curvature) / M_0
h_m_eff_r = -10 * ((H_BAR**2) / h_r_curvature) / M_0
return {
'electron': {
'left': e_m_eff_l,
'right': e_m_eff_r
},
'hole': {
'left': h_m_eff_l,
'right': h_m_eff_r
}
}
def get_effective_mass():
"""
This function is in a beta stage, and its results are not
guaranteed to be useful.
Finds effective masses from a band structure, using parabolic
fitting to determine the band curvature at the CBM
for electrons and at the VBM for holes. This curvature enters
the equation m* = (hbar)**2 / (d^2E/dk^2).
To consider anisotropy, the k-space directions to the left and right
of the CBM/VBM in the band diagram are returned separately.
*NOTE* Only works for semiconductors and linemode calculations (non-
spin polarized).
>30 k-points per string recommended to obtain
reliable curvatures.
*NOTE* The parabolic fit can be quite sensitive to the number of
k-points fit to, so it might be worthwhile adjusting N_KPTS
to obtain some sense of the error bar.
TODO: Warn user if CBM/VBM is at the edge of the diagram, and which
direction (either left or right) was not actually fit to.
Until fixed, this (most likely) explains any negative masses
returned.
Returns:
Dictionary of the form
{'electron': {'left': e_m_eff_l, 'right': e_m_eff_r},
'hole': {'left': h_m_eff_l, 'right': h_m_eff_r}}
where 'left' and 'right' indicate the reciprocal
directions to the left and right of the extremum in the
band structure.
"""
H_BAR = 6.582119514e-16 # eV*s
M_0 = 9.10938356e-31 # kg
N_KPTS = 6 # Number of k-points included in the parabola.
spin_up = Spin(1)
band_structure = Vasprun('vasprun.xml').get_band_structure()
# Locations of CBM and VBM in band_structure.bands
cbm_band_index = band_structure.get_cbm()['band_index'][spin_up][0]
cbm_kpoint_index = band_structure.get_cbm()['kpoint_index'][0]
vbm_band_index = band_structure.get_vbm()['band_index'][spin_up][0]
vbm_kpoint_index = band_structure.get_vbm()['kpoint_index'][0]
k = {'electron': {'left': [], 'right': []},
'hole': {'left': [], 'right': []}}
E = {'electron': {'left': [], 'right': []},
'hole': {'left': [], 'right': []}}
e_ref_coords = band_structure.kpoints[cbm_kpoint_index]._ccoords
h_ref_coords = band_structure.kpoints[vbm_kpoint_index]._ccoords
for n in range(-N_KPTS, 1):
e_coords = band_structure.kpoints[cbm_kpoint_index + n]._ccoords
h_coords = band_structure.kpoints[vbm_kpoint_index + n]._ccoords
k['electron']['left'].append(
((e_coords[0] - e_ref_coords[0])**2 +
(e_coords[1] - e_ref_coords[1])**2 +
(e_coords[2] - e_ref_coords[2])**2)**0.5
)
k['hole']['left'].append(
((h_coords[0] - h_ref_coords[0])**2 +
(h_coords[1] - h_ref_coords[1])**2 +
(h_coords[2] - h_ref_coords[2])**2)**0.5
)
e_energy = band_structure.bands[
spin_up][cbm_band_index][cbm_kpoint_index + n]
h_energy = band_structure.bands[
spin_up][vbm_band_index][vbm_kpoint_index + n]
E['electron']['left'].append(e_energy)
E['hole']['left'].append(h_energy)
for n in range(1, 1 + N_KPTS):
e_coords = band_structure.kpoints[cbm_kpoint_index + n]._ccoords
h_coords = band_structure.kpoints[vbm_kpoint_index + n]._ccoords
k['electron']['right'].append(
((e_coords[0] - e_ref_coords[0])**2 +
(e_coords[1] - e_ref_coords[1])**2 +
(e_coords[2] - e_ref_coords[2])**2)**0.5
)
k['hole']['right'].append(
((h_coords[0] - h_ref_coords[0])**2 +
(h_coords[1] - h_ref_coords[1])**2 +
(h_coords[2] - h_ref_coords[2])**2)**0.5
)
e_energy = band_structure.bands[
spin_up][cbm_band_index][cbm_kpoint_index + n]
h_energy = band_structure.bands[
spin_up][vbm_band_index][vbm_kpoint_index + n]
E['electron']['right'].append(e_energy)
E['hole']['right'].append(h_energy)
# 2nd order fits
e_l_fit = np.poly1d(
np.polyfit(k['electron']['left'], E['electron']['left'], 2))
e_r_fit = np.poly1d(
np.polyfit(k['electron']['right'], E['electron']['right'], 2))
h_l_fit = np.poly1d(
np.polyfit(k['hole']['left'], E['hole']['left'], 2))
h_r_fit = np.poly1d(
np.polyfit(k['hole']['right'], E['hole']['right'], 2))
# Curvatures
e_l_curvature = e_l_fit.deriv().deriv()[0]
e_r_curvature = e_r_fit.deriv().deriv()[0]
h_l_curvature = h_l_fit.deriv().deriv()[0]
h_r_curvature = h_r_fit.deriv().deriv()[0]
# Unit conversion
e_m_eff_l = 10 * ((H_BAR ** 2) / e_l_curvature) / M_0
e_m_eff_r = 10 * ((H_BAR ** 2) / e_r_curvature) / M_0
h_m_eff_l = -10 * ((H_BAR ** 2) / h_l_curvature) / M_0
h_m_eff_r = -10 * ((H_BAR ** 2) / h_r_curvature) / M_0
return {'electron': {'left': e_m_eff_l, 'right': e_m_eff_r},
'hole': {'left': h_m_eff_l, 'right': h_m_eff_r}}
def plot_band_alignments(directories, run_type='PBE', fmt='pdf'):
"""
Plot CBM's and VBM's of all compounds together, relative to the band
edges of H2O.
Args:
directories (list): list of the directory paths for materials
to include in the plot.
run_type (str): 'PBE' or 'HSE', so that the function knows which
subdirectory to go into (pbe_bands or hse_bands).
fmt (str): matplotlib format style. Check the matplotlib
docs for options.
"""
if run_type == 'HSE':
subdirectory = 'hse_bands'
else:
subdirectory = 'pbe_bands'
band_gaps = {}
for directory in directories:
sub_dir = os.path.join(directory, subdirectory)
if is_converged(sub_dir):
os.chdir(sub_dir)
band_structure = Vasprun('vasprun.xml').get_band_structure()
band_gap = band_structure.get_band_gap()
# Vacuum level energy from LOCPOT.
locpot = Locpot.from_file('LOCPOT')
evac = max(locpot.get_average_along_axis(2))
if not band_structure.is_metal():
is_direct = band_gap['direct']
cbm = band_structure.get_cbm()
vbm = band_structure.get_vbm()
else:
cbm = None
vbm = None
is_direct = False
band_gaps[directory] = {'CBM': cbm, 'VBM': vbm,
'Direct': is_direct,
'Metal': band_structure.is_metal(),
'E_vac': evac}
os.chdir('../../')
ax = plt.figure(figsize=(16, 10)).gca()
x_max = len(band_gaps) * 1.315
ax.set_xlim(0, x_max)
# Rectangle representing band edges of water.
ax.add_patch(plt.Rectangle((0, -5.67), height=1.23, width=len(band_gaps),
facecolor='#00cc99', linewidth=0))
ax.text(len(band_gaps) * 1.01, -4.44, r'$\mathrm{H+/H_2}$', size=20,
verticalalignment='center')
ax.text(len(band_gaps) * 1.01, -5.67, r'$\mathrm{O_2/H_2O}$', size=20,
verticalalignment='center')
x_ticklabels = []
y_min = -8
i = 0
# Nothing but lies.
are_directs, are_indirects, are_metals = False, False, False
for compound in [cpd for cpd in directories if cpd in band_gaps]:
x_ticklabels.append(compound)
# Plot all energies relative to their vacuum level.
evac = band_gaps[compound]['E_vac']
if band_gaps[compound]['Metal']:
cbm = -8
vbm = -2
else:
cbm = band_gaps[compound]['CBM']['energy'] - evac
vbm = band_gaps[compound]['VBM']['energy'] - evac
# Add a box around direct gap compounds to distinguish them.
if band_gaps[compound]['Direct']:
are_directs = True
linewidth = 5
elif not band_gaps[compound]['Metal']:
are_indirects = True
linewidth = 0
# Metals are grey.
if band_gaps[compound]['Metal']:
are_metals = True
linewidth = 0
color_code = '#404040'
else:
color_code = '#002b80'
# CBM
ax.add_patch(plt.Rectangle((i, cbm), height=-cbm, width=0.8,
facecolor=color_code, linewidth=linewidth,
edgecolor="#e68a00"))
# VBM
ax.add_patch(plt.Rectangle((i, y_min),
height=(vbm - y_min), width=0.8,
facecolor=color_code, linewidth=linewidth,
edgecolor="#e68a00"))
i += 1
ax.set_ylim(y_min, 0)
# Set tick labels
ax.set_xticks([n + 0.4 for n in range(i)])
ax.set_xticklabels(x_ticklabels, family='serif', size=20, rotation=60)
ax.set_yticklabels(ax.get_yticks(), family='serif', size=20)
# Add a legend
height = y_min
if are_directs:
ax.add_patch(plt.Rectangle((i*1.165, height), width=i*0.15,
height=(-y_min*0.1), facecolor='#002b80',
edgecolor='#e68a00', linewidth=5))
ax.text(i*1.24, height - y_min * 0.05, 'Direct', family='serif',
color='w', size=20, horizontalalignment='center',
verticalalignment='center')
height -= y_min * 0.15
if are_indirects:
ax.add_patch(plt.Rectangle((i*1.165, height), width=i*0.15,
height=(-y_min*0.1), facecolor='#002b80',
linewidth=0))
ax.text(i*1.24, height - y_min * 0.05, 'Indirect', family='serif',
size=20, color='w', horizontalalignment='center',
verticalalignment='center')
height -= y_min * 0.15
if are_metals:
ax.add_patch(plt.Rectangle((i*1.165, height), width=i*0.15,
height=(-y_min*0.1), facecolor='#404040',
linewidth=0))
ax.text(i*1.24, height - y_min * 0.05, 'Metal', family='serif',
size=20, color='w', horizontalalignment='center',
verticalalignment='center')
# Who needs axes?
ax.spines['top'].set_visible(False)
ax.spines['right'].set_visible(False)
ax.spines['bottom'].set_visible(False)
ax.spines['left'].set_visible(False)
ax.yaxis.set_ticks_position('left')
ax.xaxis.set_ticks_position('bottom')
ax.set_ylabel('eV', family='serif', size=24)
if fmt == "None":
return ax
else:
plt.savefig('band_alignments.{}'.format(fmt), transparent=True)
plt.close()
def plot_band_alignments(directories, run_type="PBE", fmt="pdf"):
"""
Plot CBM's and VBM's of all compounds together, relative to the band
edges of H2O.
Args:
directories (list): list of the directory paths for materials
to include in the plot.
run_type (str): 'PBE' or 'HSE', so that the function knows which
subdirectory to go into (pbe_bands or hse_bands).
fmt (str): matplotlib format style. Check the matplotlib
docs for options.
"""
if run_type == "HSE":
subdirectory = "hse_bands"
else:
subdirectory = "pbe_bands"
band_gaps = {}
for directory in directories:
if is_converged("{}/{}".format(directory, subdirectory)):
os.chdir("{}/{}".format(directory, subdirectory))
band_structure = Vasprun("vasprun.xml").get_band_structure()
band_gap = band_structure.get_band_gap()
# Vacuum level energy from LOCPOT.
locpot = Locpot.from_file("LOCPOT")
evac = max(locpot.get_average_along_axis(2))
try:
is_metal = False
is_direct = band_gap["direct"]
cbm = band_structure.get_cbm()
vbm = band_structure.get_vbm()
except AttributeError:
cbm = None
vbm = None
is_metal = True
is_direct = False
band_gaps[directory] = {"CBM": cbm, "VBM": vbm, "Direct": is_direct, "Metal": is_metal, "E_vac": evac}
os.chdir("../../")
ax = plt.figure(figsize=(16, 10)).gca()
x_max = len(band_gaps) * 1.315
ax.set_xlim(0, x_max)
# Rectangle representing band edges of water.
ax.add_patch(plt.Rectangle((0, -5.67), height=1.23, width=len(band_gaps), facecolor="#00cc99", linewidth=0))
ax.text(len(band_gaps) * 1.01, -4.44, r"$\mathrm{H+/H_2}$", size=20, verticalalignment="center")
ax.text(len(band_gaps) * 1.01, -5.67, r"$\mathrm{O_2/H_2O}$", size=20, verticalalignment="center")
x_ticklabels = []
y_min = -8
i = 0
# Nothing but lies.
are_directs, are_indirects, are_metals = False, False, False
for compound in [cpd for cpd in directories if cpd in band_gaps]:
x_ticklabels.append(compound)
# Plot all energies relative to their vacuum level.
evac = band_gaps[compound]["E_vac"]
if band_gaps[compound]["Metal"]:
cbm = -8
vbm = -2
else:
cbm = band_gaps[compound]["CBM"]["energy"] - evac
vbm = band_gaps[compound]["VBM"]["energy"] - evac
# Add a box around direct gap compounds to distinguish them.
if band_gaps[compound]["Direct"]:
are_directs = True
linewidth = 5
elif not band_gaps[compound]["Metal"]:
are_indirects = True
linewidth = 0
# Metals are grey.
if band_gaps[compound]["Metal"]:
are_metals = True
linewidth = 0
color_code = "#404040"
else:
color_code = "#002b80"
# CBM
ax.add_patch(
plt.Rectangle(
(i, cbm), height=-cbm, width=0.8, facecolor=color_code, linewidth=linewidth, edgecolor="#e68a00"
)
)
# VBM
ax.add_patch(
plt.Rectangle(
(i, y_min),
height=(vbm - y_min),
width=0.8,
facecolor=color_code,
linewidth=linewidth,
edgecolor="#e68a00",
)
)
i += 1
ax.set_ylim(y_min, -2)
# Set tick labels
ax.set_xticks([n + 0.4 for n in range(i)])
ax.set_xticklabels(x_ticklabels, family="serif", size=20, rotation=60)
ax.set_yticklabels(ax.get_yticks(), family="serif", size=20)
# Add a legend
height = y_min
if are_directs:
ax.add_patch(
plt.Rectangle(
(i * 1.165, height),
width=i * 0.15,
height=(-y_min * 0.1),
facecolor="#002b80",
edgecolor="#e68a00",
linewidth=5,
)
)
ax.text(
i * 1.24,
height - y_min * 0.05,
"Direct",
family="serif",
color="w",
size=20,
horizontalalignment="center",
verticalalignment="center",
)
height -= y_min * 0.15
if are_indirects:
ax.add_patch(
plt.Rectangle((i * 1.165, height), width=i * 0.15, height=(-y_min * 0.1), facecolor="#002b80", linewidth=0)
)
ax.text(
i * 1.24,
height - y_min * 0.05,
"Indirect",
family="serif",
size=20,
color="w",
horizontalalignment="center",
verticalalignment="center",
)
height -= y_min * 0.15
if are_metals:
ax.add_patch(
plt.Rectangle((i * 1.165, height), width=i * 0.15, height=(-y_min * 0.1), facecolor="#404040", linewidth=0)
)
ax.text(
i * 1.24,
height - y_min * 0.05,
"Metal",
family="serif",
size=20,
color="w",
horizontalalignment="center",
verticalalignment="center",
)
# Who needs axes?
ax.spines["top"].set_visible(False)
ax.spines["right"].set_visible(False)
ax.spines["bottom"].set_visible(False)
ax.spines["left"].set_visible(False)
ax.yaxis.set_ticks_position("left")
ax.xaxis.set_ticks_position("bottom")
ax.set_ylabel("eV", family="serif", size=24)
plt.savefig("band_alignments.{}".format(fmt), transparent=True)
plt.close()