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.. module:: ase.vibrations
Vibrational modes
=================
You can calculate the vibrational modes of an
:class:`~ase.Atoms` object in the harmonic approximation using
the :class:`Vibrations`.
.. autoclass:: Vibrations
:members:
Example
-------
The example of a water molecule in the EAM potential
.. literalinclude:: H2O_EMT.py
where the output
.. include:: H2O_EMT_summary.txt
:literal:
shows 3 meaningful vibrations (the last 3
with highest energies.)
These vibrations can be viewed in ``ase gui``
either by writing them out as a "movie"::
vib.write_mode(-1)
which writes out the file ``vib.8.traj``
The vibrations can also be encoded as forces::
vib.show_as_force(8)
which opens ``ase gui`` automatically and the forces point
into directions of the movement of the atoms.
Old calculations
----------------
The output format of vibrational calculations was changed from ``pickle``
to ``json``. There is a tool to convert old ``pickle``-files::
> python3 -m ase.vibrations.pickle2json mydirectory/vib.*.pckl
Vibrational Data
----------------
Vibrational data is stored inside the :class:`~ase.vibrations.data.VibrationsData` class.
.. autoclass:: VibrationsData
:members:
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