[Pw_forum] RE : subtile error for non collinear calculations with aGGA pseudo

Paolo Giannozzi giannozz at democritos.it
Mon Feb 21 21:24:19 CET 2011

On Feb 21, 2011, at 21:07 , BARRETEAU Cyrille wrote:

> both calculations perfectly agree (up to numerical precision)
> for a LDA pseudo but not for a GGA pseudo. This is probably
> due to the error mentioned previously (corrected in the CVS
> version).

I think it is a different problem. It arises only with GGA because
you need gradients to calculate the xc functional.

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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