The ABINIT Users Mailing List ( CLOSED )

[Steven Homolya <Steven.Homolya@spme.monash.edu.au>]

On Wed, 15 Oct 2003, Kristopher Andersen wrote:

> I'm beating my head against a wall trying to converge a cluster of
> niobium atoms. It seems like this would be a relatively easy system,
> since there are only 4 atoms, but the CG minimization fails to
> converge.
> 
>  scfcge : ERROR -
>   Potential-based CG line minimization not converged after 13 restarts.
> 
> I've tried raising the number of bands (nband), switching to Anderson
> mixing (iscf=3), and raising the number of line minimizations (nline).
> All to no avail. I've also tried all sorts of different occupation
> options and broadening temperatures (from tsmear = 0.1 mHa to 0.1 Ha),
> since there does seem to be a near-degeneracy near the HOMO.
> 
> I've attached the input files, including the pseudopotential. If you
> can offer any advice, I'd really appreciate it. There will be a round
> of beer with your name on it at the March Meeting.
> 
> 

Just guessing here: Try reducing diemac and/or diemix.

I'd be interested to learn if and how you got the calculation to converge.

-- 
Steven Homolya
School of Physics and Materials Engineering
Monash University, VIC 3800
Australia
Tel: +61 3 9905 3694
Fax: +61 3 9905 3637