Re:parameter setting of specx (in English)

Posted on : October 13, 2004 (Wed) 19:42:34

by Norihito Suzuki

I have cleared some problems, but I still have another problems.

> ***msg in specx...lmx may be too large, check it.

This message was disappeared by setting mxlmx=4. But mxlmx=4 means the program consider
s, p, d, and f-orbital. Despite I consider only Ga and O, I wonder why the case mxlmx=3
caused above message.