本文整理汇总了Python中ase.calculators.vasp.Vasp.clean方法的典型用法代码示例。如果您正苦于以下问题：Python Vasp.clean方法的具体用法？Python Vasp.clean怎么用？Python Vasp.clean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.clean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: main
# 需要导入模块: from ase.calculators.vasp import Vasp [as 别名]
# 或者: from ase.calculators.vasp.Vasp import clean [as 别名]
def main():
if sys.version_info < (2, 7):
raise NotAvailable('read_xml requires Python version 2.7 or greater')
assert installed()
# simple test calculation of CO molecule
d = 1.14
co = Atoms('CO', positions=[(0, 0, 0), (0, 0, d)],
pbc=True)
co.center(vacuum=5.)
calc = Vasp(xc='PBE',
prec='Low',
algo='Fast',
ismear=0,
sigma=1.,
istart=0,
lwave=False,
lcharg=False)
co.set_calculator(calc)
energy = co.get_potential_energy()
forces = co.get_forces()
# check that parsing of vasprun.xml file works
conf = read('vasprun.xml')
assert conf.calc.parameters['kpoints_generation']
assert conf.calc.parameters['sigma'] == 1.0
assert conf.calc.parameters['ialgo'] == 68
assert energy - conf.get_potential_energy() == 0.0
assert array_almost_equal(conf.get_forces(), forces, tol=1e-4)
# Cleanup
calc.clean()示例2: clean
# 需要导入模块: from ase.calculators.vasp import Vasp [as 别名]
# 或者: from ase.calculators.vasp.Vasp import clean [as 别名]
def clean(self):
with work_dir(self.working_dir) :
Vasp.clean(self)示例3: abs
# 需要导入模块: from ase.calculators.vasp import Vasp [as 别名]
# 或者: from ase.calculators.vasp.Vasp import clean [as 别名]
algo = 'Fast',
ismear= 0,
sigma = 1.,
istart = 0,
lwave = False,
lcharg = False)
co.set_calculator(calc)
en = co.get_potential_energy()
assert abs(en + 14.918933) < 1e-4
# Secondly, check that restart from the previously created VASP output works
calc2 = Vasp(restart=True)
co2 = calc2.get_atoms()
# Need tolerance of 1e-14 because VASP itself changes coordinates
# slightly between reading POSCAR and writing CONTCAR even if no ionic
# steps are made.
assert array_almost_equal(co.positions, co2.positions, 1e-14)
assert en - co2.get_potential_energy() == 0.
assert array_almost_equal(calc.get_stress(co), calc2.get_stress(co2))
assert array_almost_equal(calc.get_forces(co), calc2.get_forces(co2))
assert array_almost_equal(calc.get_eigenvalues(), calc2.get_eigenvalues())
assert calc.get_number_of_bands() == calc2.get_number_of_bands()
assert calc.get_xc_functional() == calc2.get_xc_functional()
# Cleanup
calc.clean()