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

[Paolo Giannozzi]

I would suggest to use CELL_PARAMETERS Angstrom and to set 
celldm(1) to its true value (in a.u.; or "a", in Angstrom)

Paolo

On Mon, 2014-09-08 at 08:21 +0200, Tone Kokalj wrote:
> 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,

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