本文整理汇总了Python中vasp.Vasp.get_bandstructure方法的典型用法代码示例。如果您正苦于以下问题：Python Vasp.get_bandstructure方法的具体用法？Python Vasp.get_bandstructure怎么用？Python Vasp.get_bandstructure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vasp.Vasp的用法示例。
在下文中一共展示了Vasp.get_bandstructure方法的3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: enumerate
# 需要导入模块: from vasp import Vasp [as 别名]
# 或者: from vasp.Vasp import get_bandstructure [as 别名]
from vasp import Vasp
from ase import Atom, Atoms
calcs = []
for i, a in enumerate([4.7, 5.38936, 6.0]):
atoms = Atoms([Atom('Si', [0, 0, 0]),
Atom('Si', [0.25, 0.25, 0.25])])
atoms.set_cell([[a/2., a/2., 0.0],
[0.0, a/2., a/2.],
[a/2., 0.0, a/2.]], scale_atoms=True)
calc = Vasp('bulk/Si-bs-{0}'.format(i),
xc='PBE',
lcharg=True,
lwave=True,
kpts=[4, 4, 4],
atoms=atoms)
print(calc.run())
calcs += [calc]
Vasp.wait(abort=True)
for i, calc in enumerate(calcs):
n, bands, p = calc.get_bandstructure(kpts_path=[('L', [0.5,0.5,0.0]),
('$\Gamma$', [0, 0, 0]),
('$\Gamma$', [0, 0, 0]),
('X', [0.5, 0.5, 0.5])],
kpts_nintersections=10)
if p is not None:
png = 'images/Si-bs-{0}.png'.format(i)
p.savefig(png)示例2: fcc111
# 需要导入模块: from vasp import Vasp [as 别名]
# 或者: from vasp.Vasp import get_bandstructure [as 别名]
from ase.lattice.surface import fcc111
from vasp import Vasp
slab = fcc111('Al', size=(1, 1, 4), vacuum=10.0)
calc = Vasp('surfaces/Al-bandstructure',
xc='PBE',
encut=300,
kpts=[6, 6, 6],
lcharg=True, # you need the charge density
lwave=True, # and wavecar for the restart
atoms=slab)
n, bands, p = calc.get_bandstructure(kpts_path=[(r'$\Gamma$', [0, 0, 0]),
('$K1$', [0.5, 0.0, 0.0]),
('$K1$', [0.5, 0.0, 0.0]),
('$K2$', [0.5, 0.5, 0.0]),
('$K2$', [0.5, 0.5, 0.0]),
(r'$\Gamma$', [0, 0, 0]),
(r'$\Gamma$', [0, 0, 0]),
('$K3$', [0.0, 0.0, 1.0])],
kpts_nintersections=10)
p.savefig('images/Al-slab-bandstructure.png')示例3: Vasp
# 需要导入模块: from vasp import Vasp [as 别名]
# 或者: from vasp.Vasp import get_bandstructure [as 别名]
from vasp import Vasp
calc = Vasp('bulk/tio2/step3')
print calc.get_fermi_level()
calc.abort()
n, bands, p = calc.get_bandstructure(kpts_path=[('$\Gamma$', [0.0, 0.0, 0.0]),
('X', [0.5, 0.5, 0.0]),
('X', [0.5, 0.5, 0.0]),
('M', [0.0, 0.5, 0.5]),
('M', [0.0, 0.5, 0.5]),
('$\Gamma$', [0.0, 0.0, 0.0])])
p.savefig('images/tio2-bandstructure-dos.png')