[Wien] CORE electrons leaking out in file.outputst

[Jorissen Kevin]

This leakage is probably due to the 3s electrons at approx. -8 Ry.  You might set a core separation energy of -8.5 Ry for lstart and see how much it reduces the leakage.
For me 0.01 leakage is not acceptable.  
 
Kevin.
 

	-----Oorspronkelijk bericht----- 
	Van: 翠玉 耿 [mailto:cygeng77 at yahoo.com.cn] 
	Verzonden: ma 10/13/2003 4:19 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: [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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