[Pw_forum] LDA+U calculations

[Matteo Cococcioni]

Hi Gianluca,

formally it is sufficient to impose that the atomic occupations of 
opposite spin have the same value
(they are actually computed for only one spin). The U should be recomputed
from a non-magnetic ground state.

hope this helps

Matteo



Gianluca Giovannetti wrote:
> Dear All,
>
> i would like to know how LDA+U works for a non magnetic system in PW.
>
> cheers,
>
> G.