[QE-users] Error when performing HSE calculations

[Elio Physics]

Dear all,

I am trying to perform HSE calculations for a transition metal dichalcogenide system. When the first scf run finishes, the code crashes with an error:

Error in routine ZPOTRF (1):
     Cholesky failed in invchol.
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     stopping ...

I have tried decreasing/increasing the KPOINTS sampling, reducing the ecutwfc, turning off symmetries but in vain. Nothing worked.

I have tried performing the calculations on the simple 'Si' system, and they went perfectly well.

Any hint of how to overcome this error?

Regards

Elie Moujaes
Federal university of Rondonia
Adjunct professor IV
Porto Velho
Brazil


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