[Pw_forum] bad Fermi energy
Hagai Eshet
hagai.eshet at gmail.com
Tue Aug 10 09:31:55 CEST 2010
*Dear all,
**
**I'm trying to calculate the electronic DOS for liquid sodium at high
pressure.
The scf calculation is going well, but the nscf stops with the
following message:
Message from routine efermit:
internal error, cannot braket Ef
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from tweights : error # 1
bad Fermi energy
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%**
** **
**I search for this problem in the forum and found few suggestions.
**So I tried to change nbnd, k-points grid, mixing_mode**
and smearing but it doesn't work.
Does anyone have suggestion?
**Best regards,
Hagai Eshet**
P.S I attached my input files
*
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