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

[Timrov Iurii]

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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