本文整理汇总了Python中vasp.Vasp.get_occupation_numbers方法的典型用法代码示例。如果您正苦于以下问题：Python Vasp.get_occupation_numbers方法的具体用法？Python Vasp.get_occupation_numbers怎么用？Python Vasp.get_occupation_numbers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_occupation_numbers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: Atoms
# 需要导入模块: from vasp import Vasp [as 别名]
# 或者: from vasp.Vasp import get_occupation_numbers [as 别名]
from ase import Atom, Atoms
import matplotlib.pyplot as plt
import numpy as np
a = 3.61
atoms = Atoms([Atom('Cu', (0, 0, 0))],
cell=0.5 * a * np.array([[1.0, 1.0, 0.0],
[0.0, 1.0, 1.0],
[1.0, 0.0, 1.0]])).repeat((2, 2, 2))
SIGMA = [0.001, 0.05, 0.1, 0.2, 0.5]
for sigma in SIGMA:
calc = Vasp('bulk/Cu-sigma-{0}'.format(sigma),
xc='PBE',
encut=350,
kpts=[4, 4, 4],
ismear=-1,
sigma=sigma,
nbands=9 * 8,
atoms=atoms)
if calc.potential_energy is not None:
nbands = calc.parameters.nbands
nkpts = len(calc.get_ibz_k_points())
occ = np.zeros((nkpts, nbands))
for i in range(nkpts):
occ[i, :] = calc.get_occupation_numbers(kpt=i)
max_occ = np.max(occ, axis=0) #axis 0 is columns
plt.plot(range(nbands), max_occ, label='$\sigma = {0}$'.format(sigma))
plt.xlabel('band number')
plt.ylabel('maximum occupancy (electrons)')
plt.ylim([-0.1, 2.1])
plt.legend(loc='best')
plt.savefig('images/occ-sigma.png')