[Pw_forum] LDA+U calculations

[Matteo Cococcioni]

>
>
> i`m wondering how in PW the MF approximation is enforced in NM case.
> Can you give me some details?
>
Hi Gianluca,

I'm not sure about what you exactly mean in this question. in a NM 
calculation the
Kohn-Sham states of opposite spin are forced to be degenerate (may or 
may not be the ground state)
and with the same occupations (and so magnetization is 0).
In practice the code has a spin-independent xc functional and solves for 
only one spin
putting two electrons on each state.  The same results of the nm case 
can be recovered using nspin = 2 (magnetic calculation)
with starting_magnetization = 0

Matteo
> thank you.
>
> Gianluca
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Matteo Cococcioni
Department of Chemical Engineering and Materials Science,
University of Minnesota
421 Washington Av. SE
Minneapolis, MN 55455
Tel. +1 612 624 9056    Fax +1 612 626 7246
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