[Wien] calculations of U

[strutza at bgumail.bgu.ac.il]

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> 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 
 
_______________________________________________ 
Stefaan, 
 
Thank you very much. It is exactly the information that I 
need. 
 
Angelica.