[Wien] CORE electrons leaking out in file.outputst

Jorissen Kevin Kevin.Jorissen at ua.ac.be
Thu Oct 16 10:26:38 CEST 2003


Hello cygeng,
is your problem solved?
 
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

	
	
  _____  

	Do You Yahoo!?
	启用电邮帐号,领会雅虎通[身临其境聊电影]的动感魅力,还有网络摄像头+雅虎通收音机等你来拿 <http://cn.rd.yahoo.com/mail_cn/tag/?http://cn.messenger.yahoo.com> 

-------------- next part --------------
A non-text attachment was scrubbed...
Name: not available
Type: application/ms-tnef
Size: 4618 bytes
Desc: not available
Url : http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20031016/198b90cb/attachment.bin


More information about the Wien mailing list