[QE-users] libxc functionals not listed in Modules/funct.f90, HLE16

[Fabrizio Ferrari]

Hello,
in general yes, but how depends a bit on the version you are using. In 6.5
it is sufficient to  enforce it from input by putting
input_dft='GGA_XC_HLE16' in &system in the input file.
However I recommend you to use the develop version of QE, since there is a
quite recent factor 2 correction in one of the gga terms of the potential
that is missing in v6.5 when libxc is used.
Best regards,
Fabrizio

On Sun, Apr 26, 2020 at 6:40 PM Michal Krompiec <michal.krompiec at gmail.com>
wrote:

> Dear all,
> is it possible to use libxc functionals not listed in Modules/funct.f90?
> If so, how?
> Specifically, I’d like to try HLE16 (GGA_XC_HLE16 (id=545) in libxc).
> Thanks,
> Michal Krompiec
> Merck KGaA
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