[QE-users] QE 6.7 with libxc 5.1.3 showing error dft method scan is unrecognised.

[Fabrizio Ferrari]

Hello,
compatibility with the recent libxc version 5.1.3 still hasn't been fully
checked in QE, however, I managed to run a few tests with QE6.7 with no
problems, both with libxc 5.1.2 and 5.1.3 (in QE6.7 there should be no need
to change xc_f90 to xc_f03 anywhere). Has your QE code been modified with
respect to the original form? Can you provide some more details on your
input file and pseudo files?
Cheers,

Fabrizio
CNR-IOM



On Thu, Apr 22, 2021 at 8:03 PM Raj <rajmaddipati95 at gmail.com> wrote:

> Dear all,
>
> I have compiled qE 6.7 with libxc library successfully. I have downloaded
> SCAN pp files from QE website. I have tried commands with input_dft=’scan’
> and ‘mgga_x_scan mgga_c_scan’. IT is showing error like dft method scan is
> unrecognized. I am sure that libxc library is successfully linked to qE. I
> have even changed flag from xc_f90 to xc_f03 in certain subroutines and in
> the make file mentioned in the documentation. Still it is showing the same
> error. I am trying to calculate the ground state energy of isolated oxygen
> atom using scan pseudo potential.
>
> Thanks in advance for any suggestions.
>
> Following is the error I am getting
>
>
>
>
>
> *Current dimensions of program PWSCF
> are:
> Max number of different atomic species (ntypx) =
> 10
>                                                                                 Max
> number of k-points (npk) =
> 40000
> Max angular momentum in pseudopotentials (lmaxx) =
> 3
>                                                                     %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> *
>
> *  Error in routine set_dft_from_name
> (1):
> SCAN: unrecognized
> dft
>                                                                    %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>                                                                                                                                                 stopping
> ...
>                                                    *--------------------------------------------------------------------------
>
>
> Sincerely,
>
> Raj Maddipati
>
> Rajmaddipati95 at gmail.com
>
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20210422/f8f427cb/attachment.html>