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 >
