[QE-users] mBEEF-vdW

[Fabrizio Ferrari]

Hi Michal,
at present libbeef is used by QE only for GGA. The libxc functional
'mgga_x_mbeefvdw' formally appears as an ordinary mGGA functional, with no
dependence on extra parameters, so I would say that, at least formally, it
is possible to use it as an input_dft. That said, I don't know much about
vdW and can't say if the program will converge properly or not to the
expected results with that choice.
Hope it helps,
Fabrizio


On Fri, Sep 11, 2020 at 10:03 AM Michal Krompiec <michal.krompiec at gmail.com>
wrote:

> Hello,
> Is it possible to use the MGGA mBEEF-vdW in QE? (via libbeef or libxc)
> Best regards,
> Michal Krompiec
> Merck KGaA
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