[gpaw-users] Laplacian dependent meta-GGAs

[Aleksei Ivanov]

xc = 'XC_MGGA_X_BR89'
It seems that there is GPAW implementation of one
laplacian-dependent potential xc='TB09', but I don't know if it works
either.

Best,
Aleksei

On Mon, 25 Nov 2019 at 07:03, Jens Jørgen Mortensen <jjmo at dtu.dk> wrote:

> On 11/11/19 6:30 PM, Aleksei Ivanov via gpaw-users wrote:
> > Hello everyone,
> >
> > Does anybody knows if GPAW supports meta-GGAs from Libxc which depend on
> > laplacian of the total density?
>
> No, GPAW doesn't support that.
>
> > I cannot see that in mgga.py there is
> > calculation of laplacian of density but if I pick up any functional with
> > laplacian dependence it does not give me any warning or error.
>
> Oops!  We should fix that.  Can you give me a name of a MGGA that use
> the laplacian?
>
> Jens Jørgen
>
> > I would
> > like to do at least non-SCF calculations.
> >
> > Best wishes,
> > Aleksei
> >
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> >
>
>
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