[Wien] problem with total energy

[Peter Blaha]

> I am calculating the total energy of HgS and find something strange, maybe
> my mistakes but I can not find where.
>
> The total energies of Hg and S calculated from lstart are -39324.308686Ry
> and -798.160236Ry. Since there are 3 HgS in a cell, then the total value
> should be -120367.406766. However the total energy after scf is
> -120367.344874Ry, higher than the total energy of individual atoms.
>
> Is anybody could tell me what is the problem? Thanks a lot.

Have a look at www.wien2k.at/reg_user/faq/     cohesive energies

                                      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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