[QE-users] Error while using SCAN functional in hp.x

[Abhirup Patra]

Thanks.

Good to know. Any plan for future implementation?

Best,
Abhirup
----------------------------------------------------------------------------------------------
Abhirup Patra
Postdoctoral Research Fellow
Department of Chemistry
University of Pennsylvania


On Wed, Jul 8, 2020 at 12:46 PM Timrov Iurii <iurii.timrov at epfl.ch> wrote:

> Dear Abhirup,
>
>
> Currently the HP code does not support meta-GGA functionals (including
> SCAN). I have just added a check in the code, and now it will stop smoothly
> when one tries to use HP with meta-GGA. Thank you for reporting the issue!
>
>
> Greetings,
>
> Iurii
>
>
> --
> Dr. Iurii Timrov
> Postdoctoral Researcher
> STI - IMX - THEOS and NCCR - MARVEL
> Swiss Federal Institute of Technology Lausanne (EPFL)
> CH-1015 Lausanne, Switzerland
> +41 21 69 34 881
> http://people.epfl.ch/265334
> ------------------------------
> *From:* users <users-bounces at lists.quantum-espresso.org> on behalf of
> Abhirup Patra <abhirupp at sas.upenn.edu>
> *Sent:* Wednesday, July 8, 2020 6:31:02 PM
> *To:* Quantum ESPRESSO users Forum
> *Subject:* [QE-users] Error while using SCAN functional in hp.x
>
> Hello,
>
> I am trying to use the hp.x module to get self-consistent U for some
> systems. It works pretty well when I use PBE, however crashes with the
> following error while using SCAN with libxc-4.3.4-
>
>       atom #  1   q point #   1   iter #   3
>       kpoint   1 hp_solve_linear_system: root not converged, thresh <
>    NaN
>       kpoint   2 hp_solve_linear_system: root not converged, thresh <
>    NaN
>       kpoint   3 hp_solve_linear_system: root not converged, thresh <
>    NaN
>       kpoint   4 hp_solve_linear_system: root not converged, thresh <
>    NaN
>
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine broyden (1):
>      factorization
>
> Any idea how to solve this?
>
> Thanks,
> Abhirup
>
> ----------------------------------------------------------------------------------------------
> Abhirup Patra
> Postdoctoral Research Fellow
> Department of Chemistry
> University of Pennsylvania
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