[Wien] [GGA+U] with AFM and Spin-Orbit Coupling

[tran at theochem.tuwien.ac.at]

Yes, but after having modified case.inst you have to run this:
x lstart
x dstart
x dstart -up
x dstart -dn
to generate case.clm/sum/up/dn with AFM structure.


On Thu, 22 Sep 2011, Ghosh SUDDHASATTWA wrote:

>  
> 
> Dear Wien2k users, 
> 
> I have a small querie on the use of GGA+U on a system wherein I have changed
> the spins of two same atoms in case.inst file (that is it in AFM
> arrangement). Can we carry out the following 
> 
> runsp_lapw -orb -so -i 200 -p in such a case. 
> 
>  
> 
> Regards 
> 
> Suddhasattwa 
> 
>  
> 
>