[Pw_forum] Iron & Starting Magnetization

Paolo Giannozzi giannozz at democritos.it
Sun Jan 6 15:39:15 CET 2013

On Jan 5, 2013, at 22:29 , Ben Palmer wrote:

>       Message from routine stres:
>       noncollinear stress + GGA not implemented
> I just wondered, are there any extra settings needed for the GGA
> pseudopotentials to work?

more than extra setting, you need extra work to implement the
calculation of the stress for noncollinear magnetism  with GGA

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

More information about the users mailing list