[gpaw-users] Choice of vib. mode

[Marcin Dulak]

Hi,

you can select the atoms to "vibrate" by specifying indices keyword:
https://trac.fysik.dtu.dk/projects/ase/browser/trunk/ase/vibrations.py
A typical application would be to limit vibrating atoms to the adsorbate 
+ isolated molecules involved in a reaction
when calculating ZPE corrections -
just make sure that both sides of ZPE reaction match thermodynamically, 
like:
surface + H2O(molecule) -> O(on surface) + H2(molecule)
For an example of visualization of a selected mode see here:
https://trac.fysik.dtu.dk/projects/ase/browser/trunk/ase/test/vib.py

Marcin

On 11/03/12 17:22, Vladislav Ivanistsev wrote:
> Dear all,
> is it possible to choose a specific vibrational mode or energy range 
> for IR-spectra calculation in GPAW?
> Gratefully,
> Ph.D. Vladislav Ivanistsev
>
>
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> gpaw-users at listserv.fysik.dtu.dk
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