[QE-users] functional AM05 from LibXC

[Fabrizio Ferrari]

Hello,
I tried a couple of runs with your input dft and libxc4.3.4 and I did not
face the error. Which libxc version are you using?
The fact that it works by substituting am05 with pbe could just mean that
the program just scans the 'pbe' word inside the string and uses the
ordinary internal (in QE) pbe functional instead of the libxc one.
Cheers,
Fabrizio

On Sat, Aug 22, 2020 at 10:24 PM Sergey Lisenkov <proffess at yandex.ru> wrote:

> Hello,
>
> I was under impression that if LibXC library is linked with QE, then you
> can use almost every available XC functional.
>
> I selected AM05 functional, but PW 6.6 version gives me this error:
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine set_dft_from_name (1):
>      GGA_X_AM05 + GGA_C_AM05: unrecognized dft
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> Is it a wrong syntax (input_dft = 'GGA_X_AM05+GGA_X_AM05") or it is more
> to that? I don't think it is wrong, since changing AM05 by PBE in that
> string selects PBE functional from LibXC.
>
> Thanks,
>  Sergey
>
> USF
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