[Pw_forum] vdW force in mm_dispersion.f90 and Van der Waals functional

Emine Kucukbenli kucukben at sissa.it
Wed Feb 9 02:31:46 CET 2011

Dear Yukihiro Okuno,
I don't know about the mm_dispersion part, however, as far as I know,  
reliable force&stress calculations with the vdW-DF are implemented in  
the CVS version.

emine kucukbenli, phd student, sissa, italy

Quoting yukihiro_okuno at fujifilm.co.jp:

> And  in CVS version of PWSCF implementation of  vdW functional in vDW_DF
> Modules,
> it seems there is a stress calculation function, but still  no force
> calculation function
> within non-local vdW functional.  Are there plan to implement the force
> from vdW
> interaction within SCF scheme.
> Sincerely.
> Yukihiro Okuno.

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