本文整理汇总了Python中ase.calculators.vasp.Vasp.get_ibz_k_points方法的典型用法代码示例。如果您正苦于以下问题：Python Vasp.get_ibz_k_points方法的具体用法？Python Vasp.get_ibz_k_points怎么用？Python Vasp.get_ibz_k_points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ase.calculators.vasp.Vasp的用法示例。
在下文中一共展示了Vasp.get_ibz_k_points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: Vasp
# 需要导入模块: from ase.calculators.vasp import Vasp [as 别名]
# 或者: from ase.calculators.vasp.Vasp import get_ibz_k_points [as 别名]
# Define the first calculation
calc_single = Vasp(system = "Generic System Name",
istart = 0,iniwav = 1,icharg = 0,gamma=True,reciprocal=True,
prec="Accurate", lreal = False, algo = "Normal", encut = 500.00,
nelm = 200, ediff = 1e-6, gga = "PS",kpts=(4,4,4),
ediffg = 1e-3, nsw = 0, ibrion = 1, isif = 3, isym = 2,
ismear = -5)
zns.set_calculator(calc_single)
energy = zns.get_potential_energy()
print("Energy: ",energy)
print("Moving to band structure calculation")
# Get the kpoints from run 1 and make the VASP kpoint file for run 2
ibzkpts = calc_single.get_ibz_k_points()
weights = calc_single.read_k_point_weights()
kpts = np.concatenate((ibzkpts,kpoints))
dummy = np.zeros(shape=(len(kpts),4))
for i in range(len(ibzkpts)):
dummy[i,3] = weights[i]
dummy[:,:-1] = kpts
kpts = dummy
# Define the band structure calculation
calc_band = Vasp(system = "Band structure",
encut = 500.00,
gga = "PS",
kpts=kpts,
nsw = 0,