[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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