[Pw_forum] vc-relax + vdW-DF2. PWSCF v.6.1

Paolo Giannozzi p.giannozzi at gmail.com
Tue Oct 24 17:24:41 CEST 2017

In the 6.2 version, it is possible to use the "spin-balanced" approach,
setting the -D__SPIN_BALANCED precompilation flag at compile time. This
allows to compute the stress. Some explanation by Per Hyldgaard:

"There is an Occam's razor argument for keeping the full spin vdW-DF
formulation (from the PRL 115, 136402 (2015)) as standard: that the vdW-DF
method be used and thus tested without options that lies outside the logic
of the construction. In the present vdW-DF framework the aforementioned PRL
give the one spin vdW-DF formulation that is compatible with spin scaling
of exchange.

On the other hand, one can certainly vc-relax in the spin-balanced approach
and then do sanity checks on the resulting  structure afterwards."

On Wed, Oct 18, 2017 at 5:03 PM, Bogdan Yavorskyy <
Bogdan.Yavorskyy at lrz.uni-muenchen.de> wrote:

> Dear Developers,
> in the PWSCF code v.6.1 the possibility to relax cell parameters (
> *vc-relax*) together with van der Waals functional, *input_dft='
> vdW-DF2’ *
> for magnetic systems (*nspin=2)* is not implemented. While this option is
> highly desirable for my research, I would kindly ask You if You are going
> to include this possibility in the future version?
> Many thanks in advance,
> Bogdan Yavorskyy.
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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