[Wien] question

[Peter Blaha]

> Hello everyone. I have a question about the fermi level that de SCF cycle
> calculates. How it is calculated? Does the SCF cycle uses the law of mass
> action and  the Joyce Dixon aproximation?
>
> If you can send me any bibliography about this subject i will apreciated it.

I'm not aware of "law of mass action" nor the Joyce Dixon approximation.

We use either a modified Tatrahedron method (P.Blöchl),
a temperature (M.Scheffler) or a Gaussian broadening (M.Faehnle).

References could be found in the UG (either at the general section
 (beginning) or at the section about lapw2.
                                      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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