[Pw_forum] Construction of PtH structure, wrong pointgroup problem

Paolo Giannozzi giannozz at democritos.it
Tue May 22 21:54:35 CEST 2012

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  

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

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

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

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