[Wien] A few basic questions about LAPWSO

[Pavel Novak]

Dear colleagues,

just to avoid confusion:  Emax has different meaning in original (WIEN97)
and present WIEN2k version (implemented by Georg Madsen and Jan Kunes). In
the present version Emin and Emax only specify the energy window for
LAPWSO eigenvalues - this is also written in the Userguide. To make the
calculation more precise the Emax in LAPW1 input must be increased.

Regards  Pavel

_________________________________________________
Dr. Pavel Novak
Department of Magnetism and Superconductivity
Institute of Physics AS CR
Cukrovarnicka 10, 162 53 Praha 6, Czech Republic
tel: +420 2 20 318 532
e-mail: novakp at fzu.cz

On Tue, 12 Sep 2006, Shu Miao wrote:

> Dear Stefaan
> We have confusions. I know it is necessary to use a large Emax. The one I
> use is 4.0. The e-parameter I am asking is the trial energy El for RLO. Is
> there a general rule to make estimation of this (like global e-parameter
> in case.in1, 0.2 Ry around Fermi)? Does it have any relationship with the
> exceptional E(l) with same l in case.in1?
> Thanks
>
> Shu Miao
>
> On Tue, 12 Sep 2006, Stefaan Cottenier wrote:
>
> >
> > > 2.5 is far in unoccupied states. Do you mean
> > > -2.5 and go to deeper? It seems work now.
> >
> > No, you really need those positive Emax values, in the unoccupied
> > states. I think the procedure is explained in the 'Novak notes on
> > spin-orbit', which is probably still available on the wien2k textbook
> > pages.
> >
> > Stefaan
> >
> >
> > Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm
> >
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