If the symmetry is recognized vc-relax should keep it if it is not there vc-relax cannot produce it unless the minimum the system converges to has that symmetry. there are codes (I recently discovered GULP) that can accept input structure defined by the positions of the irreducible atoms + space group definition... pw.x does not have this capabiloity but if you generate the full list of coordinates with one of such codes then pw.x should be able to recognize the symmetry and keep it during relaxation.
stefano - Stefano de Gironcoli - SISSA and DEMOCRITOS On 07/10/2011 09:09 PM, giuseppe.mattioli at mlib.ism.cnr.it wrote: > Dear all > I was thinking again about keeping the space group symmetry fixed > along a vc-relax calculation. Actually, I did not directly ask my main > question...:-) Is there a way to put the above constraint which I am > not aware of? > Yours > > Giuseppe > > ISM-CNR > Italy >
