Hei,
It might be possible for IR intensities using ase package
(https://wiki.fysik.dtu.dk/ase/).
Unfortunately the ASE-implementation does not fully support siesta
calculation for IR intensities (the calculation of dipole moment is
not there for siesta but it should be easy to add).
Alternatively
Dear All,
Is there any a way to calculate phonon density of states?
Karim
On Wed, 31 May 2006, Sharat Chandra wrote:
| Hi
| Can any one please tell me how to calculate the phonon DOS using Vibra
| module? Has any one developed a code for carrying out the calculation?
Hallo Sharat:
yes I have a tool to calculate (local) phonon DOS,
however it is of limited usefulness:
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