本文整理汇总了Python中ase.calculators.vasp.Vasp.get_eigenvalues方法的典型用法代码示例。如果您正苦于以下问题：Python Vasp.get_eigenvalues方法的具体用法？Python Vasp.get_eigenvalues怎么用？Python Vasp.get_eigenvalues使用的例子？那么, 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_eigenvalues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: 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_eigenvalues [as 别名]
# Define the band structure calculation
calc_band = Vasp(system = "Band structure",
encut = 500.00,
gga = "PS",
kpts=kpts,
nsw = 0,
ismear = 0,
sigma = 0.01,
reciprocal = True)
zns.set_calculator(calc_band)
print "Band Calc"
bands = zns.get_potential_energy()
# Get the band energies across the Brillouin zone
e_kn = np.array([calc_band.get_eigenvalues(k) for k in range(len(kpts))])
# Get Fermi energy
ef = calc_band.get_fermi_level()
nbands = calc_band.get_number_of_bands()
# Plotting time
e_kn -= ef
emin = e_kn.min() - 1.0
emax = e_kn[:, nbands-1].max() + 1.0
# Plot the energy Vs k-point for each band
nelect = calc_band.get_number_of_electrons()
for n in range(nbands):
# Choose colour based on valence or conduction
for n in range(nbands):
if n < nelect/2:示例2: abs
# 需要导入模块: from ase.calculators.vasp import Vasp [as 别名]
# 或者: from ase.calculators.vasp.Vasp import get_eigenvalues [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()