[Wien] About isplit!!

[Javad Hashemifar]

Hello,
Up to my Knowledge t2g=dxy+dyz+dxz and eg=dx2y2+dz2 therefore I think without
changing isplit you can easily plot t2g orbital as a sum of dxy,dyz,dxz
orbitals and eg orbital as a sum of dx2y2 and dz2 orbitals.

Bests,
Hashemifar
--- zufengxia at sohu.com wrote:
> Dear all users:
>   I am trying to plot the DOS for a system including the transitional Co
> element with space group Pnnm. The case.struct shows the parameter ISPLIT=8,
> in order to get the t2g and eg partial DOS instead of the
> dxy,dyz,dxz,dx2y2,and dz2 DOS for Co d states, I forced the ISPLIT to 2,
> however I found that the ISPLIT is still the initial value (8) after running
> the SCF. If any one can give me an answer?
> 
> 
> Thank you very much
> 
> F.X. Zu
> 
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