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-boun...@lists.quantum-espresso.org> on behalf of Abhirup Patra <abhir...@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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