[Pw_forum] relaxation doesn't keep the Wyckoff relation between related atoms.
giannozz at democritos.it
Mon May 16 08:21:21 CEST 2011
On May 16, 2011, at 6:58 , mayank gupta wrote:
> I have relaxed my structure but the relaxed atomic positions are not
> related by wycoff relations, their third decimal places has been
> changed. While in some atoms even second decimal places changed. Is
> their any thing by which I can relax the structure while keeping
> symmetry constrains.
structural optimization with the BGFS algorithm keeps the symmetry
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
More information about the users