On Aug 29, 2011, at 19:04 , mayank gupta wrote: > I am doing phonon calculation for BCT structure with 12 atoms in > primitive cell. But in scf calculation the stress tensor is not > satisfying the symmetry condition.
has your structure the expected symmetry? if so, your stress tensor will also have the expected 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
