[Pw_forum] Construction of PtH structure, wrong pointgroup problem

[Paolo Giannozzi]

On May 22, 2012, at 20:54 , Bahadir Altintas wrote:

> Point group of this input  gives  D_3d (-3m) instead of D_6h (6/mmm).
> I am not sure what am i missing.

you are missing this message (the misspell will be fixed in next  
release):

      12 Sym. Ops., with inversion, found
           (note: 12 additional sym.ops. were found but ignored
            their fractional transations are incommensurate with FFT  
grid)

If you do not need to perform phonon calculations, you may try option
use_all_frac=.true. in namelist &system

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