[Pw_forum] Iron & Starting Magnetization

[Paolo Giannozzi]

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