[Pw_forum] Re: convergence NOT achieved, stopping

[You Lin]

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
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Tel: (813)396-9220 [Office]

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