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

[Stefaan Cottenier]

> 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