On Tue, Sep 17, 2019 at 11:00 PM David Kostov <[email protected]> wrote:
For a fcc structure I saw in the pw.x definition that with ibrav=0 , we can > define (I believe it is for primitive structure?) > primitive, yes My question is; can we also define this as below. > > a/2(1,0,1) > a/2(0,1,1) > a/2(1,1,0) > > and does the order matters? > it is a good habit to use right-handed triplets, but I think QE works also with left-handed ones. Paolo > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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