本文整理汇总了Python中pymatgen.io.vasp.outputs.Vasprun.is_metal方法的典型用法代码示例。如果您正苦于以下问题：Python Vasprun.is_metal方法的具体用法？Python Vasprun.is_metal怎么用？Python Vasprun.is_metal使用的例子？那么恭喜您, 这里精选的方法代码示例或许可以为您提供帮助。您也可以进一步了解该方法所在类pymatgen.io.vasp.outputs.Vasprun的用法示例。
在下文中一共展示了Vasprun.is_metal方法的1个代码示例，这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞，您的评价将有助于系统推荐出更棒的Python代码示例。
示例1: plot_band_alignments
# 需要导入模块: from pymatgen.io.vasp.outputs import Vasprun [as 别名]
# 或者: from pymatgen.io.vasp.outputs.Vasprun import is_metal [as 别名]
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'
#.........这里部分代码省略.........