[Pw_forum] bad Fermi energy

[Phillip Nyawere]

Hi,
Could you increase your Kpoint mesh to a denser one instead of 5x5x5 and
find out if the code still complains.
Best regards,

On Tue, Aug 10, 2010 at 9:31 AM, Hagai Eshet <hagai.eshet at gmail.com> wrote:

> *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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>


-- 
Phillip W. Otieno Nyawere,
International Center for Theoretical Physics, ICTP,
Strada Costriera, 11 - 34014,
Galileo Guest House,
Trieste,
Italy.
Tel +393382213805
pnyawere at gmail.com, potieno at kabarak.ac.ke

The battle belongs to the Lord.
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