[WIEN] DOS question

[Peter Blaha]

> I tried to calculate the electronic structure of KI. However, when I
> integrate the density of states up to the Fermi level, I found that it
> does not equal to the number of electrons. What was the problem? I also

How did you integrate the DOS ? Numerical Integration of the DOS curve is
too inaccurate.
case.outputt contains the inegrated DOS as function of energy.
Maybe your E-min set in case.int  is too small ?

> got warnings in the SCF cycles:
>
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =       -60104.219684

If this WARNING exists also in the last iteration, I would NOT neglect it,
unless I understand where the WARNING comes from.
Look into the scf file. Most likely the Fermi-integration does not
work correctly.



                                      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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