[Wien] equivalent-core approximation

[buero at luitz.at]

On Thu, 24 Feb 2005, Michael Gurnett wrote:

> Thank you Peter for your very indepth reply. This method you have is what I 
> originally tried. Howerver, once I made all the changes I found that the SCF 
> would oscilate even with a mixing factor of 0.01 and would eventually crash. 
> If this is the best method I will try it again, and with any luck I can 
> continue on from there.

When I met such a oscillating condition in my core hole calculations, what 
often helped was a "step by step approach": instead of 1 full core hole, I 
started with 0.5 (half a core hole) ran SCF then increased to 0.8, rerun 
SCF and finally run SCF on a 1.0 corehole. For the systems I was 
interested in this worked amazingly well.

Best
   Joachim

Mit freundlichen Grüssen
   Joachim Luitz

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