[QE-users] Error while using SCAN functional in hp.x
Timrov Iurii
iurii.timrov at epfl.ch
Thu Jul 9 09:48:47 CEST 2020
> Any plan for future implementation?
Regarding meta-GGA in the HP code, no plans for the near future. If you are interested in this, your contribution would be welcome.
Cheers,
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 9:40:41 PM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Error while using SCAN functional in hp.x
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<mailto: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<mailto:users-bounces at lists.quantum-espresso.org>> on behalf of Abhirup Patra <abhirupp at sas.upenn.edu<mailto: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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