[Pw_forum] About the Ibrav parameter of body centered cubic structure ci16 or I43d structure

[Wei Zhou]

no, the convential cell is a=b=c=4.5991 , alpha=beta=gamma=90, but It has
sixteen atoms in convential cell, the convential cell is body centered
cubic, to reduce the computional time ,I want to use the primitive cell,
the lattice parameters in its primitive cell is a=b=c,=3.982937
alpha=beta=gamma=10947122, so how can I choose the ibrav for the primitive
cell?

2012/10/3 Paolo Giannozzi <giannozz at democritos.it>

>
> On Oct 3, 2012, at 11:34 , Wei Zhou wrote:
>
> > now I bulid a structure of body centered cubic structure with space
> > group cI16 or I43d, the pritimivite cell has eight atoms and the
> > lattice parameters have the  following characters
> >       a =b=c, alpha=beta=gamma,
> > so if I use the primitive cell to do calculations, what Ibrave I
> > use...............
>
> ibrav is the same index traditionally used to list the Bravais
> lattice. Which Bravais
> lattice has a=b=c, alpha=beta=gamma(=90)?
>
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
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-- 
ZhouDawei
JiLin Universiyt ,ChangChun ,China
zdw2000 at gmail.com
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