[Wien] calculations of U

[Stefaan Cottenier]

> I am interested in doing calculations of U. And I would 
> like to ask if anyone is working or has worked with that 
> element using WIEN2k and have some publications about it. 

There is a recent PRL by R. Laskowski (2004) on UO2 (using 
noncollinear wien2k). If you don't have oxides but metallic U-
compounds, regular LDA/GGA+spin-orbit calculations should be OK 
(itinerant 5f electrons). The in1new scheme can be useful here, 
because the fermi energy for actinides is usually rather large, such 
that the default 0.3 Ry linearization energies are not too good.

Stefaan