[Wien] DOS

Peter Blaha pblaha at theochem.tuwien.ac.at
Fri Dec 9 14:39:48 CET 2011

The values are "absolute" in states/energy/unit cell.

I.e. The DOS between a fcc (1 atom) or an hcp (2 atoms) cell is approximately
by a factor of two different, as its integral covers N or 2N electrons.

Am 09.12.2011 10:14, schrieb Lukasz Plucinski:
> Hello Wien2k users,
> Orbital-projected DOS is stored in the files case.dos1, case.dos2... and in case.dos1eV, case.dos2eV...
> Are the values in these files absolute ? For example if I calculate several cases with various settings (simple, spin-polarized, -orb, spin-orbit etc) can the values from the
> these files be compared in various cases ?
> Also how is it if I calculate different materials ?
> Are values scaled automatically to the number of k-points used ?
> I believe that WIEN2k is doing all this for me automatically, I will also makes some tests, but some confirmation info would help.
> Regards,
> Lukasz
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/

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