[Wien] CORE electrons leaking out in file.outputst

[xn22 at drexel.edu]

I personally think it is no problem for this small leakage if you really
can't enlarge the R_MT. One way you can improve your accurateness is switching on 
the core-tailor correction if WIEN has this option (my understanding is that most
LAPW code have this option). 

Good luck.

Xiliang Nie

----- Original Message -----
From: ?? ? <cygeng77 at yahoo.com.cn>
Date: Monday, October 13, 2003 10:19 am
Subject: [Wien] CORE electrons leaking out in file.outputst

> Dear all:
>     When I initializing the calculation, there is WARNING: 
> 1.07612528875176139E-2  CORE electrons leak out of MT-sphere !!!! 
> in 
> file.outputst.The RMT I choose for Ni is 1.65 Bohr(I know it is 
> somehow so little), 
> but due to the CSL model of grain boundary , I can’t increase the 
> RMT 
> any more, so I want to know if there is anything else I can do to 
> avoid 
> the WARNING of CORE electrons leaking out in file.outputst.Thanks 
> in 
> advance.
> Best regards
> 
> 
> 
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