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.tim...@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-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 > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
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