[QE-users] Error while performing hybrid calculations
Elio Physics
Elio-Physics at live.com
Sat Jul 24 17:17:05 CEST 2021
Dear all,
I am doing some hybrid calculations to compute a precise bandgaps for some structures I have. Whilst checking the convergence of the electronic grids (I set nqx1=1,nqx2=1,nqx2=1), the code runs aroynd 12 scf steps but then exits with an error:
ZPOTRF exited with INFO= 25
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine ZPOTRF (1):
Cholesky failed in invchol.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
I am using the 'PBE0' hybrid functional and the default exxdiv_treatment.
Any help would be appreciated.
Elie
Federal university of Rondonia
Brazil
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