[Pw_forum] is there a way to convert a 'PRIMVEC' block (from xcrysden) into 'celldm' understood by QE

[Tone Kokalj]

On Sat, 2014-09-06 at 10:59 +0200, Paolo Giannozzi wrote:
> On Fri, 2014-09-05 at 17:11 -0700, Hans Horn wrote:
> 
> > is there a way to convert a 'PRIMVEC' block (from xcrysden)
> > into 'celldm' as understood by QE ?
> 
> I guess it is easier to convert the PRIMVEC block into
> the CELL_PARAMETERS card

... which can be done verbatim if you specify:

ibrav = 0 and celldm(1)=1.88973 (angstrom-to-bohr conversion factor) in
the SYSTEM namelist.


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

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