[Pw_forum] Construction of PtH structure, wrong pointgroup problem
bahadira at buffalo.edu
Tue May 22 21:59:03 CEST 2012
thanks for quick reply.
infact, i am going to perform phonon calculation for this structure.
what should i do to get correct pointgroup?
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
> 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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