[Wien] about the "total energy"

[Peter Blaha]

> what does  the "total energy" consist of? how about the number of the K-
> point affect it?

Have a look into the paper by Wimmer et al (82 ?, see UG)

The k-mesh affects the accuracy of the integral over the BZ, both directly
(as the sum of all occupied eigenvalues depends on it) and indirectly as the
charge density may change which affects E-tot via the scf-cycle and
Integrals(rho.V).

                                      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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