[Pw_forum] bad Fermi energy

Eyvaz Isaev eyvaz_isaev at yahoo.com
Tue Aug 10 13:09:30 CEST 2010


Just a couple of questions, not related with the particular problem:

1. Why you use cutoff energy 100Ry for an ultrasoft pseudopotential (USP)? In addition, you should specify "ecutrho" keyword for the augmented charge. 
It was reiterated many times in the forum that for USP the cutoff energy about 30Ry should be enough, and ecutrho is 8-10 of eutwfc. 
2. You have simple cubic lattice, then why you use ibrav=0 and nosym=.ture.?

The answer to your question was given by Stefano G., follow  it.


Prof. Eyvaz Isaev, 

Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden 

Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 

isaev at ifm.liu.se, eyvaz_isaev at yahoo.com

--- On Tue, 8/10/10, Hagai Eshet <hagai.eshet at gmail.com> wrote:

From: Hagai Eshet <hagai.eshet at gmail.com>
Subject: [Pw_forum] bad Fermi energy
To: pw_forum at pwscf.org
Date: Tuesday, August 10, 2010, 11:31 AM

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

-----Inline Attachment Follows-----

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