[Wien] CORE electrons leaking out in file.outputst

翠玉 耿 cygeng77 at yahoo.com.cn
Mon Oct 13 16:19:06 CEST 2003


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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