[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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