[Pw_forum] problems about the structure
giannozz at nest.sns.it
Tue Apr 25 22:01:38 CEST 2006
On Friday 21 April 2006 07:58, li yan wrote:
> I'm doing the calculation about the scf CuI (P21/M). But the Sym.Ops.
> in the output file is not constent with that in Materials studio or Wien2k.
> [...] the Sym.Ops. in the output file cui.scf.out is 2 (with inversion),
> while it is 4 in Materials studio or Wien2k. could you please tell me the
> reason about this difference?
this question has been asked no less than 1001 times and it is
answered in detail in the documentation. See for instance
Paolo Giannozzi e-mail: giannozz at nest.sns.it
Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513
Piazza dei Cavalieri 7 I-56126 Pisa, Italy
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