[Pw_forum] crystal_sg in QE input reg

[Paolo Giannozzi]

On Wed, Jun 14, 2017 at 9:37 AM, Marco Di Gennaro
<marco.digennaro at unibas.ch> wrote:

> So I wonder, what is the exact syntax for this?

ibrav = 4, a=..., c=..., space_group = 168, nat = 1 (only
symmetry-independent atoms)

ATOMIC_POSITIONS crystal_sg
Si 6d 0.1 0.2 0.3
also accepted:
Si 0.1 0.2 0.3

> the code crashes shortly after

check that your distances are reasonable

P.

-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222