[Pw_forum] change the refeeeeeeeeence

[Matteo Cococcioni]

dear Ali,

set_hubbard_l doesn't need any change. you can try to set occ_loc to 9 
(for Zn) in tabd.f90.
But I suspect that you won't get a big change in your results. maybe not 
even if you changed the reference configuration
of the pseudopotential.

just try and let us know.

Matteo



ali kazempour wrote:
> Dear All
>  For Zn (d=10) the d orbital is fully occupied. I want to change the 
> reference to d=9. Which parameter should be modified?
> If then I want to do LDA+U calculation,should I also modify the
> //occ_loc=5 in tabd.f90 and set_hubbard.f90
>  thanks a lot
> //
>
> Ali Kazempour
> Physics department, Isfahan University of Technology
> 84156 Isfahan, Iran. Tel-1: +98 311 391 3733
> Fax: +98 311 391 2376 Tel-2: +98 311 391 2375
>
>
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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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