[Pw_forum] Conversion from conventional to primitive cell

Peng Chen pchen at ion.chem.utk.edu
Sat May 5 00:12:45 CEST 2012

Hi Zhe,

I tried Exciting. I used attribute primcell =true, but nothing happened.
The result structure is still conventional unit cell in the
The input.xml is attached.

On Fri, May 4, 2012 at 9:41 AM, GAO Zhe <flux_ray12 at 163.com> wrote:

> How about trying the spacegroup code in Exciting or ELK package?
> At 2012-05-04 21:31:48,"Peng Chen" <pchen at ion.chem.utk.edu> wrote:
> Dear All,
> Is there any tools (free) to convert a conventional unit cell to a
> primitive cell?
> Recently, I tried to convert atom positions from a face centered
> orthorhombic unit cell (space group cmca, basis vectors: a,b,c)
> to its  primitive cell. I used basis vectors: 1/2(a,0,c),
> 1/2(a,b,0),1/2(0,b,c).  But it looks they are not the correct ones because
> the
> chemical formula in this unit cell is not the same as that in conventional
> unit cell.
> --
>   Best Regards.
>         Peng
> _______________________________________________
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> Pw_forum at pwscf.org
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  Best Regards.
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