[Wien] a question seems strange

[Peter Blaha]

The "real" error must be much earlier:

Happens in first iteration or later on ?

struct file wrong ?

number of electrons wrong (check :NEC01 in case.scf)

diverging scf cycle ? (check :DIS )

yxl at email.jlu.edu.cn schrieb:
> 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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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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