本文整理汇总了Python中vasp.Vasp.get_vibrational_modes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_modes方法的具体用法？Python Vasp.get_vibrational_modes怎么用？Python Vasp.get_vibrational_modes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_modes方法的4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_modes [as 别名]
# <<h2o-vib-vis>>
from vasp import Vasp
import numpy as np
calc = Vasp('molecules/h2o_vib')
energies, modes = calc.get_vibrational_modes(mode=0, massweighted=True,
show=True)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_modes [as 别名]
from vasp import Vasp
calc = Vasp('surfaces/Pt-slab-O-fcc')
calc.clone('surfaces/Pt-slab-O-fcc-vib')
calc.set(ibrion=5, # finite differences with selective dynamics
nfree=2, # central differences (default)
potim=0.015, # default as well
ediff=1e-8,
nsw=1)
atoms = calc.get_atoms()
f, v = calc.get_vibrational_modes(0)
print 'Elapsed time = {0} seconds'.format(calc.get_elapsed_time())
allfreq = calc.get_vibrational_modes()[0]
from ase.units import meV
c = 3e10 # cm/s
h = 4.135667516e-15 # eV*s
print 'vibrational energy = {0} eV'.format(f)
print 'vibrational energy = {0} meV'.format(f/meV)
print 'vibrational freq = {0} 1/s'.format(f/h)
print 'vibrational freq = {0} cm^{{-1}}'.format(f/(h*c))
print
print 'All energies = ', allfreq示例3: Vasp
# 需要导入模块: from vasp import Vasp [as 别名]
# 或者: from vasp.Vasp import get_vibrational_modes [as 别名]
from vasp import Vasp
from ase.constraints import FixAtoms
# clone calculation so we do not overwrite previous results
calc = Vasp('surfaces/Pt-slab-O-bridge-xy-constrained')
calc.clone('surfaces/Pt-slab-O-bridge-vib')
calc.set(ibrion=5, # finite differences with selective dynamics
nfree=2, # central differences (default)
potim=0.015, # default as well
ediff=1e-8,
nsw=1)
atoms = calc.get_atoms()
del atoms.constraints
constraint = FixAtoms(mask=[atom.symbol != 'O' for atom in atoms])
atoms.set_constraint([constraint])
f, v = calc.get_vibrational_modes(2)
print(calc.get_vibrational_modes()[0])
from ase.units import meV
c = 3e10 # cm/s
h = 4.135667516e-15 # eV*s
print('vibrational energy = {0} eV'.format(f))
print('vibrational energy = {0} meV'.format(f/meV))
print('vibrational freq = {0} 1/s'.format(f/h))
print('vibrational freq = {0} cm^(-1)'.format(f/(h*c)))示例4: Atoms
# 需要导入模块: from vasp import Vasp [as 别名]
# 或者: from vasp.Vasp import get_vibrational_modes [as 别名]
# <<water-vib>>
# adapted from http://cms.mpi.univie.ac.at/wiki/index.php/H2O_vibration
from ase import Atoms, Atom
from vasp import Vasp
import ase.units
atoms = Atoms([Atom('H', [0.5960812, -0.7677068, 0.0000000]),
Atom('O', [0.0000000, 0.0000000, 0.0000000]),
Atom('H', [0.5960812, 0.7677068, 0.0000000])],
cell=(8, 8, 8))
atoms.center()
calc = Vasp('molecules/h2o_vib',
xc='PBE',
encut=400,
ismear=0, # Gaussian smearing
ibrion=6, # finite differences with symmetry
nfree=2, # central differences (default)
potim=0.015, # default as well
ediff=1e-8, # for vibrations you need precise energies
nsw=1, # Set to 1 for vibrational calculation
atoms=atoms)
print('Forces')
print('======')
print(atoms.get_forces())
print('')
calc.stop_if(calc.potential_energy is None)
# vibrational energies are in eV
energies, modes = calc.get_vibrational_modes()
print('energies\n========')
for i, e in enumerate(energies):
print('{0:02d}: {1} eV'.format(i, e))