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

[Michal Krompiec]

Dear Fabrizio,
Thank you very much!
Best,
Michal

On Sun, 26 Apr 2020 at 18:31, Fabrizio Ferrari <ferrariruffino.fz at gmail.com>
wrote:

> 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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