[Wien] warning in the first iteration

[Peter Blaha]

No problem. Results should be fine.

Am 04.05.2012 02:51, schrieb Yundi Quan:
> Dear Sir/Madam,
> I'm using WIEN2k_11. My material has 3d electrons. So I used APW+lo
> for valence electrons. I got a warning message at the first iteration.
> As I understand it, I need to change energy parameters in the case.in1
> so as to avoid ghost band. However, the error message only appears in
> the first iteration. In the subsequent iterations, it never appears
> again. Is it fine to assume that the ghost band went away?
>
> :WARN : QTL-B value eq.   2.98 in Band of energy   0.67735  ATOM=    2  L=  2
> :WARN : You should change the E-parameter for this atom and L-value in
> case.in1 (or try the -in1new switch)
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =      -109280.95603169
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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