[Wien] about O2

[Peter Blaha]

> can we use wien2k to calculate the tatal energy of O2, H2 or N2, if it
> can, how to calculate it?

It's the same as with free atoms:

Put the molecule into a big box (at 0,0,z and 0,0,1-z) ,select F cell,
and probably make the c-axis a little longer then a,b.
Usually a should be about 20-30 bohr.

Same parameters as in a solid (but only one k-point!)

Note: O2 must be done spinpolarized

                                      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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