No subject

(QTL-B values below 5 are not perfect, but not a real problem).

Do you treat Fe 3p states in the bandstructure ? In that case you definitely
should be able to find a seperation energy.

You must examin case.scf and case.output2up/dn  (bandranges). Together
with a meaningfull case.in2 (did you change anything there in the 2nd line ?)
it should work.

Regards

> (4) perform the "runsp_lapw -so" calculation.
>
> In each SCF cycle there are messages:
>
> QTL-B VALUE .EQ.    (<5)
>
> Energy to separate semicore and valencestates:-999.00000
>
> After convergence, the obtained properties seem OK (?), e.g. the HFF and
> Total energy.
>
>
>
> (5) perform the "runsp_lapw -so -in1new 2" calculation
>
> In each SCF cycle there is message:
>
> Energy to separate semicore and valencestates:-999.00000
>
> The obtained HFF is unreasonable. (after 20 times SCF cycles, still no
> convergent evidence).
>
>
>
> Could you please tell me why the energy to separate semicore and
> valencestates is so large (-999.00)?  and could you please give me some
> suggestions?  Please let me know if you need more information.



                                      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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