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 < [email protected]> 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 > [email protected] > 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
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
