The ABINIT Users Mailing List ( CLOSED )

[Shihn Lun <lsl0426@yahoo.com>]

Try this,
http://www.abinit.org/ABINIT/Infos/FAQ.html#scfcge

Best regards,

Lee Shihn-lun

--- Steven Homolya <steven.homolya@spme.monash.edu.au>
wrote:
> On Mon, 10 May 2004 03:33 pm, a.soon@auckland.ac.nz
> wrote:
> > Dear all,
> > I've the following error message:
> >
> >  scfcge : ERROR -
> >   Potential-based CG line minimization not
> converged after 13 restarts.
> >   Action : read the eventual warnings about lack
> of convergence.
> >   Some might be relevant. Otherwise, raise nband.
> >
> >  leave_new : decision taken to exit ...
> >
> > Could anybody please enlighten me whatz going on?
> Cheers!
> 
> This is a common problem. Here is one quick fix to
> try: use iscf=3, instead of 
> iscf=5
> 
> My latest version (4.1.4) of Infos/varbas.htm
> incorrectly says the following 
> about iscf:
> 
> "The preferred option is 5, which is quite robust.
> The value 3 can be faster, 
> but sometimes the SCF iterations will not converge
> with iscf=3 !"
> 
> The opposite is true from my experience. iscf=3 can
> be agonisingly slow but 
> converges more reliably than iscf=5. I believe there
> have been posts on this 
> list that also confirm this.
> 
> Might pay to run 5-10 SCF cycles with iscf=3 and
> then switch back to iscf=5 
> and continue, say using multi dataset mode. If
> you're also doing geometry 
> optimisation it's going to be more painful and might
> be worth going iscf=3 
> all the way.
> 
> Cheers,
> 
> Steve



        
                
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