[Pw_forum] Construction of PtH structure, wrong pointgroup problem

[Bahadir Altintas]

thanks for quick reply.

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

bahadir

On 05/22/2012 03:54 PM, Paolo Giannozzi wrote:
> 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
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>