[Wien] MgO Ghostbands

[Peter Blaha]

> > You may try:   run_lapw -in1new 1
> >
> > But please note: after that ALWAYS use the -in1new switch (or change back
> > explicitly with -in1old
>
> Sorry I'm not sure to well understand.
>  What do you mean precisely by "ALWAYS use the -in1new switch" ?

It means that the switch -in1new  creates a case.in1 file, which is valid
(and accurate) ONLY for the current iteration. It has the additional
benefit that it may generate automatically additional LOs (in particular
for 3d states), which may increase the accuracy. However, if you use this
in1 file for any other calculation, it may fail dramatically.

On the other hand, the original case.in1 file  tries to
adapt its energy parameters to the current potential. This works quite
well in most situations, but of course there are cases when this is not
accurate, in particular when EF is either very low (negative energies) or
very high (1 Ry and above).


                                      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/
--------------------------------------------------------------------------