[Wien] suppressing WF calc in lapw1 and FER calc in lapw2

[Peter Blaha]

>  'FERMI' -  OR DECREASE NE IN CASE.IN2
> in lapw2.error.
> This seems clear enough, I guess--it looks like the next step
> should be to reduce ne in case.in2.  But it's not obvious why this
> should be necessary with eval set to ALL.  And is there an
> easy way to see what I ought to set ne to?  Can I just put ne=0
> without harm?  (I'm concerned that case.qtl will depend
> on ne somehow.)

You have to put a small enough value for NE (count the eigenvalues! you
must not have larger NE than eigenvalues).
Afterwards, edit case.qtl and insert the "correct" E-fermi from the scf
calculation.

                                      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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