[Pw_forum] i brav findinf

[Andrea Dal Corso]

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
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Andrea Dal Corso                    Tel. 0039-040-3787428
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