[QE-users] Problem with QE 6.8 and libxc (rvv10-scan)

[Fabrizio Ferrari]

Hello,
the first issue can be circumvented as you said, however in the new
imminent release there will be only one allowed notation for Libxc
functionals based on the indices and that should eliminate at the root all
these kinds of issues (explanations in the user_guide).
Regarding the second issue, the version 6.0.0 of libxc still has not been
released, it is their develop branch, so there are no guarantees of
compatibility with QE.
I suggest you use v5.1.7. If you still find issues let me know.
Cheers,
Fabrizio

On Mon, Dec 20, 2021 at 6:36 AM Christoph Wolf <wolf.christoph at qns.science>
wrote:

> Hi all,
>
> I am having a strange problem when using the rvv10-scan on QE6.8 compiled
> with libxc-6.0.0. The calculation works without problem on QE 6.6 compiled
> with the same libxc but in QE 6.8 I get the following error when using
>
> input_dft='rvv10-scan'
>      Error in routine tau_xc (5):
>      This case is not implemented
>
> Ok, this has been reported before and can be circumvented by using:
>
> input_dft='MGGA_X_SCAN MGGA_C_SCAN'
>
> Program PWSCF v.6.8 starts on 20Dec2021 at 14:34:22
> ...
>      IMPORTANT: XC functional enforced from input :
>      Exchange-correlation= MGGA_X_SCAN MGGA_C_SCAN
>                            (   0   0   0   0   0 263 267)
> ...
>      Estimated max dynamical RAM per process >       3.08 GB
>    Using LIBXC version       =    6   0   0
> *pw.x: func_info.c:71: xc_func_info_get_ext_params_default_value:
> Assertion `number >=0 && number < info->ext_params.n' failed.*
>
>
> A similar error has been reported for 6.7 here:
> https://gitlab.com/QEF/q-e/-/issues/398
>
> But was apparently fixed by switching to 6.8.
>
> Anyone else facing this problem?
>
> Best,
> Chris
>
>
> --
> Group Leader "Theory of Quantum Systems at Surfaces"
> IBS Center for Quantum Nanoscience
> Seoul, South Korea
>
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