On Fri, 2013-06-14 at 07:18 +0000, saqib javed wrote: > Can vc-relaxation at a given pressure with bfgs method allows for > change of crystal symmetry ??
no, but only the symmetry as found by the code is conserved; "accidental" symmetries, e.g. lattice vectors a and b having equal length but no symmetry operation sending a into b, may be easily lost due to numerical noise. Paolo -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222