[Wien] about 4f electron

[Stefaan Cottenier]

> I want to learn how to calculate 4f electron, I do it as FAQ showed:
> "Open core" treatment of 4f(5f) electron�� but there is something error after I modified the case.inc case.in1 case.in2:
>
> first, it shows "SELECT error", so I using small mixer parameter;
> but it shows "Fermi error" now, and then shows "L2main - QTL-B error"?
>
> how can I do it? and which is the better way to calculate 4f electron?
>   
The open core method is obsolete. Consider LDA+U or hybrid functionals 
instead. See for instance:

Torumba et al., PRB 77, 155101 (2008), 
http://link.aps.org/abstract/PRB/v77/e085123
Tran et al., PRB 77, 85123 (2008), 
http://link.aps.org/abstract/PRB/v77/e155101
Torumba et al., PRB *74*, 014409 (2006), 
http://link.aps.org/abstract/PRB/v74/e014409

Stefaan

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