[Pw_forum] Construction of PtH structure, wrong pointgroup problem

[Paolo Giannozzi]

On May 22, 2012, at 21:59 , Bahadir Altintas wrote:

> infact, i am going to perform phonon calculation for this structure.
> what should i do to get correct pointgroup?

use a FFT grid that is commensurate with the fractional translation.
The alternative is to implement symmetrization in G-space for the
phonon code.

P.
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222