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

[Abhirup Patra]

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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