本文整理汇总了Python中vasp.Vasp.write_input方法的典型用法代码示例。如果您正苦于以下问题：Python Vasp.write_input方法的具体用法？Python Vasp.write_input怎么用？Python Vasp.write_input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.write_input方法的2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 write_input [as 别名]
from vasp import Vasp
from ase import Atom, Atoms
atoms = Atoms([Atom('Cu', [0.000, 0.000, 0.000])],
cell=[[1.818, 0.000, 1.818],
[1.818, 1.818, 0.000],
[0.000, 1.818, 1.818]])
calc = Vasp('bulk/alloy/cu',
xc='PBE',
encut=350,
kpts=[13, 13, 13],
ibrion=2,
isif=4,
nsw=10,
atoms=atoms)
calc.set_nbands(f=7)
calc.write_input() # you have to write out the input for it to take effect
print calc示例2: Atoms
# 需要导入模块: from vasp import Vasp [as 别名]
# 或者: from vasp.Vasp import write_input [as 别名]
from vasp import Vasp
from ase import Atom, Atoms
atoms = Atoms([Atom('Cu', [0.000, 0.000, 0.000])],
cell=[[1.818, 0.000, 1.818],
[1.818, 1.818, 0.000],
[0.000, 1.818, 1.818]])
calc = Vasp('bulk/alloy/cu-setnbands',
xc='PBE',
encut=350,
kpts=[13, 13, 13],
ibrion=2,
isif=4,
nsw=10,
atoms=atoms)
calc.set_nbands(f=3)
calc.write_input()
print calc