本文整理汇总了Python中vasp.Vasp.get_vibrational_frequencies方法的典型用法代码示例。如果您正苦于以下问题：Python Vasp.get_vibrational_frequencies方法的具体用法？Python Vasp.get_vibrational_frequencies怎么用？Python Vasp.get_vibrational_frequencies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_vibrational_frequencies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 vasp import Vasp [as 别名]
# 或者: from vasp.Vasp import get_vibrational_frequencies [as 别名]
encut=300,
ibrion=2,
nsw=5,
atoms=atoms)
electronicenergy = atoms.get_potential_energy()
# next, we get vibrational modes
calc2 = Vasp('molecules/n2-vib',
xc='PBE',
encut=300,
ibrion=6,
nfree=2,
potim=0.15,
nsw=1,
atoms=atoms)
calc2.wait()
vib_freq = calc2.get_vibrational_frequencies() # in cm^1
#convert wavenumbers to energy
h = 4.1356675e-15 # eV*s
c = 3.0e10 #cm/s
vib_energies = [h*c*nu for nu in vib_freq]
print('vibrational energies\n====================')
for i,e in enumerate(vib_energies):
print('{0:02d}: {1} eV'.format(i,e))
# # now we can get some properties. Note we only need one vibrational
# energy since there is only one mode. This example does not work if
# you give all the energies because one energy is zero.
thermo = IdealGasThermo(vib_energies=vib_energies[0:0],
potentialenergy=electronicenergy, atoms=atoms,
geometry='linear', symmetrynumber=2, spin=0)
# temperature in K, pressure in Pa, G in eV
G = thermo.get_gibbs_energy(temperature=298.15, pressure=101325.)示例2: Vasp
# 需要导入模块: from vasp import Vasp [as 别名]
# 或者: from vasp.Vasp import get_vibrational_frequencies [as 别名]
E_CO = c1.potential_energy
CO = c1.get_atoms()
c2 = Vasp('molecules/wgs/CO2')
E_CO2 = c2.potential_energy
CO2 = c2.get_atoms()
c3 = Vasp('molecules/wgs/H2')
E_H2 = c3.potential_energy
H2 = c3.get_atoms()
c4 = Vasp('molecules/wgs/H2O')
E_H2O = c4.potential_energy
H2O = c4.get_atoms()
# now we get the vibrational energies
h = 4.1356675e-15 # eV * s
c = 3.0e10 # cm / s
calc = Vasp('molecules/wgs/CO-vib')
vib_freq = calc.get_vibrational_frequencies()
CO_vib_energies = [h * c * nu for nu in vib_freq]
calc = Vasp('molecules/wgs/CO2-vib')
vib_freq = calc.get_vibrational_frequencies()
CO2_vib_energies = [h * c * nu for nu in vib_freq]
calc = Vasp('molecules/wgs/H2-vib')
vib_freq = calc.get_vibrational_frequencies()
H2_vib_energies = [h * c * nu for nu in vib_freq]
calc = Vasp('molecules/wgs/H2O-vib')
vib_freq = calc.get_vibrational_frequencies()
H2O_vib_energies = [h * c * nu for nu in vib_freq]
# now we make a thermo object for each molecule
CO_t = IdealGasThermo(vib_energies=CO_vib_energies[0:0],
potentialenergy=E_CO, atoms=CO,
geometry='linear', symmetrynumber=1,
spin=0)