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