[Wien] equivalent-core approximation

[buero at luitz.at]

On Thu, 24 Feb 2005, Michael Gurnett wrote:

> Now I have noticed that simply changing a given atom to Z+1 is very unstable 
> (l2main QTL-B ERROR). So for this reason I am now trying PRATT. I am open to 
> other techniques that allow to simulate final state effects on core-levels

Dearm Michael,

if you change Z to Z+1 you must also tell mixer (case.inm) of this 
additional electron in your system, otherwise it will try to renormalize 
the density and thus you end up with QTL-B error (in the best case) and 
completely erroneous results (in the worst case). Alternatively you can 
add this additional electron in case.in2.

Best
   Joachim

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