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
