Calculating Vibrational Modes Example

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Ben Comer edited this page Mar 16, 2017 · 1 revision

Calculating Vibrational Modes

Calculating vibrational modes is much the same as it is in ASE. Below is an example:

from espresso.vibespresso import vibespresso
from ase.vibrations import Vibrations
from ase.build import molecule
from ase import Atoms

calc = vibespresso(kpts=(4,4,4),
               pw=400)

atoms = Atoms(molecule('H2O'),cell=(6,6,6),pbc=(1,1,1)) #setting up system
atoms.set_calculator(calc)

vib = Vibrations(atoms,name='vib.log')
vib.run()
vib.summary(log='vib.txt')`