[Wien] A few basic questions about LAPWSO

[Shu Miao]

Dear Stefaan
Many thanks for your advice. 2.5 is far in unoccupied states. Do you mean
-2.5 and go to deeper? It seems work now.
Thanks

Shu Miao

On Tue, 12 Sep 2006, Stefaan Cottenier wrote:

>
> > I want to include spin-orbit interaction in my calcualtion of LiFePO4
> > without spin polarization. The non-SO scf converged well. For the SO scf,
> > I have a few quick questions.
> > 1. How to specify the llmax in case.inso? Does it have a good estimation
> > from non-SO files or just taken based on your experience?
>
> This is a default that as far as I know does hardly ever needs to be changed.
>
> > 2. If no magnetic field, shoud I set the direction of magnetization to 000
> > or just leave it alone?
>
> Leave it as it is (without runsp there is not such a thing as a
> magnetization anyway).
>
> > 3. How to choose the e-parameter in case.inso? I tried to set it as the
> > average of the E-bottom and E-top shown in the case.scf1 with same l. But
> > always have ghostband.
>
> It has to be tested, in the same way as RKmax. Start with say 2.5 and
> increase in steps of 0.5 until you have convergence. It depends on the
> properties you are interested in, but very often 3.0 will do the job.
>
> Stefaan
>
>
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