[Pw_forum] problems about the structure

[Paolo Giannozzi]

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
http://www.pwscf.org/guide/3.0/html-node/node60.html
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
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