[Wien] (no subject)

[Stefaan Cottenier]

> I wish to compute the band structures of DyAl2 and Dy0.8Er0.2Al2 within
> LSDA+U approximation. Can any one please tell me how to decide the U and
> J parameters for Dy and Er? Is any value in between 5-8 eV is alright for U.

You might have a look at http://dx.doi.org/10.1103/PhysRevB.74.014409 , 
where it is argumented in Sec. IV.B that U-J=0.63 Ry (8.6 eV) is a good 
starting point for lanthanides.

Stefaan