[Wien] large E-cut is necessary in SO?

[saeid jalali]

Here I would just absorb also your attention to the
important point recently given by Peter in the
mailinglist that, even though the E_cut in case.in1(c)
should be large, the E_cut in case.inso could be
reduced to the usual value, 1.5 or 2 Ry.

Your,
Saeid.

--- Stefaan Cottenier
<stefaan.cottenier at fys.kuleuven.ac.be> wrote:
> 
> > Thanks for your reply. Actually, I can get a
> converge result by varying 
> > Emax from 3.0 to 10.0 in method 1, and  it 
> convergy to almost the same 
> > energy with method 2.I think the results are
> stable. I want to ask, In a 
> > SO calculation, a Emax of 3.0 is porper? A large
> Emax is always required?
> > in what conditions it doesn't work?
> 
> Emax=3.0 is very often sufficient for spin-orbit
> coupling.
> 
> > Also, what causes the split of d-peaks in DOS
> instead of p-peaks in 2 
> > and 3 (also in 1 by 10.0 afterwards) ,can you give
> me some hints? 
> 
> Without pictures, it's a bit hard for me to imagine
> what exactly you 
> mean...
> 
> Stefaan
> 
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