[Pw_forum] Re: convergence NOT achieved, stopping

[You Lin]

> One is mixing_mode='local-TF' with mixing_beta=0.1

This option works smoothly.
Sorry, I still don't know how to post a follow up and I cannot find a help 
anywhere. Anybody could tell me how to post a follow up?

Thank you very much!

On Thu, 26 Jan 2006, You Lin wrote:

> Thanks Derek and Eyvaz for the reply. However, I've already tried some of 
> the suggestions before.
> There may be only two more things I can try:
> 
> One is mixing_mode='local-TF' with mixing_beta=0.1
> 
> The other is increase the thickness of metal layer though I already have 7 
> layers(10angstrom) in the system.
> 
> I'll tell you my result.
> 
> >Hi,
> >
> >--- You Lin <ylin at shell.cas.usf.edu> wrote:
> > 
> >> smearing='methfessel-paxton', degauss=0.0002
> >degauss - as already replied by Stewart.
> 
> I tried degauss=0.02 before.
> 
> >
> >>     conv_thr = 1.0e-2, 
> >This one looks not a good choice. Decrease at least
> >down to 1e-6 (and test with lower threshold). 
> 
> I know this is not a good choice, I set it this just to see if it can 
> actually converge at this threshold.
> 
> > 
> >>     mixing_beta = 0.7
> >Try 0.1 and combine it with 
> >mixing_mode='local-TF'
> 
> This is what I'm going to try.
> 
> >
> >Hope they help.
> >
> >Bests,
> >Eyvaz. 
> 
> 
> 
> ________________________________________
> 
> You Lin
> 
> Department of Physics
> University of South Florida
> 4202 East Fowler Avenue
> Tampa, FL 33620
> ________________________________________
> 
> Tel: (813)396-9220 [Office]
> 
> Homepage: http://shell.cas.usf.edu/~ylin
> ________________________________________
> 
> 

________________________________________

You Lin

Department of Physics
University of South Florida
4202 East Fowler Avenue
Tampa, FL 33620
________________________________________

Tel: (813)396-9220 [Office]

Homepage: http://shell.cas.usf.edu/~ylin
________________________________________