[Wien] a question seems strange
yxl@email.jlu.edu.cn
yxl at email.jlu.edu.cn
Tue May 22 04:41:17 CEST 2007
Dear usrs,
I encountered a question seems strange: there is a Co(Ar3d74s2) atom in my struct file,in case.inst and case.in1 files there is no orbitals l=3, but after some interations,
error appears: QTL-B VALUE .EQ. 7.05977 in Band of energy -7.29010 ATOM= 22 L= 3 (ATOM22 is Co)
So how to account for this error, any suggestions will be appreciated.
yours sincerely,
hongxia
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