[Wien] FERMI5 - Error

[Peter Blaha]

Is your case.in2(c) file correct ?

Do you have eigenvalues in case.scf1 or case.energy ?

Is this a error in "mixing" parallel and non-parallel calculations ?

> 4. I went into line 166 of fermi5.f in $WIENROOT/SRC_lapw2 and told print
> enorm, sumw, fact=enorm/sumw:
>     write(*,*)enorm, sumw, fact
>     output was 2.00000000000000       0.000000000000000E+000 Infinity
>     so the problem is from sumw.

enorm is set to 2 and sumw to 0 during initialization in fermi5.f
But both numbers should increase as eigenvalues are found

Hard to say more ...
-- 

                                       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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