[Pw_forum] Error in User Guide - ibrav

[Tone Kokalj]

On Fri, 2009-03-20 at 09:27 -0300, also at if.ufrj.br wrote:
> Dear Paolo,
> 
> The user guide contains the following basis triplet for the BCC structure:
> 
> bcc body entered cubic
> ====================
> v1 = (a/2)(1,1,1),  v2 = (a/2)(-1,1,1),  v3 = (a/2)(-1,-1,1).
> 
> 
> While the for BCT structure this is what is seen:
> 
> 
> body centered tetragonal (i)
> ================================
>    v1 = (a/2)(1,-1,c/a),  v2 = (a/2)(1,1,c/a),  v3 = (a/2)(-1,-1,c/a).
> 
> 
> Now, I don't think that these two are consistent with the same convention
> for the choice of basis. They are not both right-handed.

Oh, but I think they are right-handed !

> Please, try to specify the atomic positions inside the cell using the flag
> {crystal}. Then check the results on xcrysden. Probably you will get a
> weird configuration.

Would you share the "problematic" input file with some description what
should the structure look-like.

Regards, Tone

-- 
Anton Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

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