[Pw_forum] Problem with symmetry in Body center tetragonal structure

Paolo Giannozzi giannozz at democritos.it
Mon Aug 29 21:28:53 CEST 2011

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.

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

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