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

[Hongliang Xin]

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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