On Feb 3, 2013, at 17:30 , Ben Palmer wrote: > Hi Paolo will the scf energy still be calculated ok with a gga > pseudopotential? The message comes after the first scf: > > entering subroutine stress ... > > Message from routine stres: > noncollinear stress + GGA not implemented
yes, it's only the stress that in the case GGA + noncollinear magnetism is not (or not correctly) calculated. How are your notes on elastic constants going? Regards Paolo --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
