[Wien] RMT - A question of a beginner.

[Torsten Andersen]

Dear Eli,

there are different approximations inside and outside the MT. This will 
alone give you differences - I can't confirm that it will be in the mRy 
range... sometimes, maybe.

So I would say that it is not a numerical effect. Anyway, you can 
converge the numerical effects quite well by, e.g., increasing the 
sampling density inside the MT.

Best regards,
Torsten Andersen.

Eli Kraisler wrote:
> Dear WIEN2k users,
>  
> I have started to use WIEN2k recently, and have the following question :
>  
> I have understood from the UG that the total energy that is computed
> in WIEN slightly depends on the R_MT. That is the reason, in particular,
> that calculations of the same material with different volumes should be 
> performed
> with a constant R_MT.
> The question is : *how* does the total energy depend on R_MT ? Is it a 
> numerical
> effect (theoretically, R_MT must have no influence on the final result) ?
> I saw that for fcc-Al a variation of R_MT = 1.5 ... 2.5 bring a change 
> of ~1 mRy
> to the total energy. Is it reasonable ? (Full input parameters info. can 
> be provided on request)
> If I want to minimize the influence of R_MT on the result, what are the 
> relevant parameters to change ?
>  
> Thank you for your answers.
>  
> Eli.
> 
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-- 
Dr. Torsten Andersen        TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University
http://cmt.physik.uni-kl.de    http://www.physik.uni-kl.de/