[QE-users] Using latest libxc functionals in QE?

[Fabrizio Ferrari]

Hello,
in QE6.7 go to Modules/funct.f90 and at line 911 replace 600 with 900.
There has been a pretty big increase in the number of functionals in the
recent versions of libxc so the maximum id has to be increased.
In general most of the choices in libxc are usable in QE, however many
functionals depend on external parameters and other stuff, and they may
change from one version to another so it is also up to the user to pay some
attention. However in the next release there will be some additional tools
that will better help in this sense.
Cheers

Fabrizio
CNR-IOM

On Thu, Jun 10, 2021 at 7:12 AM Joonho Lee <jl5653 at columbia.edu> wrote:

> Hello QE developers and users,
>
> I am trying to get the TASK functional to run through QE 6.6 or 6.7.
> This is available under "MGGA_X_TASK (id=707): TASK exchange of Aschebrock
> and Kuemme" in libxc 5.1.4.
>
> When I try to use this functional in QE through input_dft = "MGGA_X_TASK",
> it crashes with an error message that says "     MGGA_X_TASK: unrecognized
> dft". Older functionals such as LDA_X just run fine. I had found a QE
> user post
> <https://lists.quantum-espresso.org/pipermail/users/2020-June/045030.html> on
> using BEEF-vdw through libxc. The post seems to suggest that QE is not
> always up-to-speed with libxc functionals... Is it still the case in 6.6
> and 6.7?
>
> If so, which file should one try to look into and modify to use new
> functionals that are available in libxc? Thank you for your help.
>
> Best,
> Joonho
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