[Wien] The usage of low values RmtKmax for ELNES simulation.

[Jorissen Kevin]

Dear Mino Yang,


RmtKmax is a parameter that determines the quality of the basis set.  How good a basis set you really need, depends on the physical quantity that you want to calculate.

EELS goes pretty much like the DOS - there can be tiny features that keep shifting around a bit as you increase rmtkmax to high values, but the main features are usually already there at fairly low rmtkmax.  Some of the fine details will get washed out by broadening (core hole, spectrometer) anyway.

I would first calculate EELS for various values of rkmax, high enough that the spectrum is (after broadening) pretty much converged.  Then, I'd decide which spectrum is "good enough" for me.  Then, I'd use that rkmax value for other calculations I want to do on the same material.  (Careful : if you start another calculation and change the Rmt value, this trick won't work!)


Let us know if you have more questions,
good luck!




Kevin Jorissen



Kevin Jorissen
University of Washington
Dept. of Physics
Box 351560
Seattle, WA-98195-1560
U.S.A.

phone  +1 206 543 3904
fax      +1 206 685 0635

e-mail kevin.jorissen at ua.ac.be
web page http://fraangelico.phys.washington.edu/~jorissen



-----Original Message-----
From: wien-bounces at zeus.theochem.tuwien.ac.at on behalf of ???
Sent: Mon 9/25/2006 2:21
To: wien at zeus.theochem.tuwien.ac.at
Subject: [Wien] The usage of low values RmtKmax for ELNES simulation.
 
Dear wien user. 

I just ask about TELNES2.  Recentely, many microscopist are used to wien2k and TELNES package, and utilize them for their enles interpretation.  For the calculation, some use RmtKmax=5 to 6.  

I know that without finding optimum RmtKmax, we could not tell about the physical meanning for the result.  
On the other hand, as I just want to figure out the shape of certain edges, It is supposed that the low RmtKmax values could be adapted for the ELNES simualtion. 

Does someone explain it for me?

My best.

Mino yang.

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