Space group number 225 has fcc Bravais lattice. Therefore ibrav=2. I usually call primitive the fcc cell, and conventional the cubic cell. If you want to use the crystal_sg feature of QE, only the file with the explicit space group number can be used with ibrav=2.
HTH, Andrea On Mon, 2016-12-19 at 21:58 +0400, ehsan targholi wrote: > Dear all > I have a question about the finding the ibrav. what the corrcet ibrav of > primitive and conventional structures of Hexacyanofeerat. > these structures are attached. > > best regards > E.Targholi > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Andrea Dal Corso Tel. 0039-040-3787428 SISSA, Via Bonomea 265 Fax. 0039-040-3787249 I-34136 Trieste (Italy) e-mail: [email protected] _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
