Hello,
I am trying to compute Hubbard U using hp.x for Cerium, however, it seems
that after few iterations the code stopped with the following message:
atom # 1 q point # 1 iter # 395
Fermi energy shift (Ry) = -0.5530E+01 -0.2375E-07
WARNING: The Fermi energy shift is too big!
This may happen in two cases:
1. The DOS at the Fermi level is too small:
DOS(E_Fermi) = 0.1303E+04
This means that most likely the system has a gap,
and hence it should NOT be treated as a metal
(otherwise numerical instabilities will appear).
2. Numerical instabilities due to too low cutoff
for hard pseudopotentials.
Stopping...
Any help would be appreciated.
Best,
Abhirup
----------------------------------------------------------------------------------------------
Abhirup Patra
Postdoctoral Research Fellow
Department of Chemistry
University of Pennsylvania
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