[Wien] equivalent-core approximation

[Jorissen Kevin]

You are right : this way, you do not need to change input files anymore
(for the neutral Z+1, that is; for the excited Z+1 you'd now have to follow a procedure like discussed in the 1/05 threads).
 
By the way : ignore my previous remark about getting information for the doped material from a Z+1 calculation.  For a system with impurities, you'd have to optimize the structure first (which you don't want to do for elnes).
 
 
 
Kevin Jorissen
 
EMAT - Electron Microscopy for Materials Science   (http://webhost.ua.ac.be/emat/)
Dept. of Physics
 
UA - Universiteit Antwerpen
Groenenborgerlaan 171
B-2020 Antwerpen
Belgium
 
tel  +32 3 2653249
fax + 32 3 2653257
e-mail kevin.jorissen at ua.ac.be
 

________________________________

Van: wien-admin at zeus.theochem.tuwien.ac.at namens Michael Gurnett
Verzonden: do 24-2-2005 15:00
Aan: wien at zeus.theochem.tuwien.ac.at
Onderwerp: Re: [Wien] equivalent-core approximation



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
>
> --
> luitz.at | interfacing art, science and technology
>
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