[Wien] Lapw1 error

[Peter Blaha]

Dear Lauri,

I've seen you mentioning this twice in the mailing list.

Usually -in1new works correctly, when you set the ESEPER-parameters correctly 
in case.in2.

If Esepermin is too small, the "semicore" region may start already in
the "valence band" region, and then the "semicore-occupation" does not come
just from a deep semicore state, but has already some admixture from the
valence bands and thus the corresponding "mean-energy" is too high.

In any case, I do not really recommend   -in1new, since it more often
leads to mistakes than that it cures a problem.
Instead, I've "thightened" the QTL-B criterium and force the user more often to
adjust the energy parameters properly (by hand).

> In some cases (and this may be one) when there is a deep semi-core state
> the -in1new switch is not the cure because it ends up giving an energy
> slightly too high (compare the eigenvalues in case.scf1 to what
> case.in1new has) and this can lead to ghostbands. One solution is to edit
> by hand the case.in1 file.

                                      P.Blaha
--------------------------------------------------------------------------
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/
--------------------------------------------------------------------------