[Wien] equivalent-core approximation

[Michael Gurnett]

I actually changed a given Ge atom to As in struct gen and ran init_lapw in 
a new folder, so surely the extra electron is already included in all files 
of relevance. Maybe I'm going about this in the wrong way.

Michael
----- Original Message ----- 
From: <buero at luitz.at>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Thursday, February 24, 2005 2:29 PM
Subject: Re: [Wien] equivalent-core approximation


> 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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