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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