[gpaw-users] Convergence Problem with Core-Hole Calculations

[Mathias Ljungberg]

Hi Hongliang,

Can you send a script that illustrates your problem, including the  
text output? I think the delta Kohn-Sham energy should converge  
without the dipole correction.

Best Regards,
Mathias Ljungberg




On May 18, 2010, at 9:56 PM, Hongliang Xin wrote:

> Dear All,
>
> I have been experiencing the convergence problem with the core-hole  
> calculations. Without dipole correction, the delta Kohn-Sham energy  
> is not converging with respect to the vacuum space. Adding dipole  
> correction as instructed before, the SCF convergence is very very  
> fluctuating due to the WFS problem as mentioned on previous Dipole  
> Correction question. I have tried to reduce the spacing to 0.15, or  
> change the mode to "lcao", and the problem is still there.
>
> Any suggestions with this situation would be highly appreciated.
>
>
> Thanks,
>
> Hongliang
>
> -- 
> Hongliang Xin
> Ph.D. Candidate
> Dept. of Chemical Engineering
> University of Michigan
> 3166 HH Dow
> 2300 Hayward
> Ann Arbor, MI 48109
> Phone: (734) 647-8051
> E-mail: hxin at umich.edu
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