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

[Paolo Giannozzi]

On Oct 3, 2012, at 14:16 , Wei Zhou wrote:

> 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

strange angle

> , so how can I choose the ibrav for the primitive cell?

so, which Bravais lattice is body-centered cubic?

>
> 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
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
> -- 
> ZhouDawei
> JiLin Universiyt ,ChangChun ,China
> zdw2000 at gmail.com
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222