[Pw_forum] Space groups

[Paolo Giannozzi]

On Jan 5, 2012, at 22:00 , Payam Norouzzadeh wrote:

> I'm interested to know if QE can recognize the space groups of  
> structures or not?

it recognizes the symmetry (if present) but it doesn't associate it to a
specific space group

> if no how the structural symmetries of crystals are kept during  
> relaxation procedure?
> Is it possible that relaxation process change the space group number?

structural optimization using forces doesn't break symmetry,
by construction (except for numerical noise)

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