[Pw_forum] change the refeeeeeeeeence

[Matteo Cococcioni]

Dear Ali,

this is not directly possible in pwscf because the occupation of atomic 
states is not something we can control by hand.
you need to implement and use constraints on the total atomic 
occupations if you want to do this.

Matteo


ali kazempour wrote:
> Dear Matteo
> I decide to go to the common calculation of U for isolated atom.As 
> noted in refference paper atomic U is  :
>
> Uat = {Etot[d(n+1)] − Etot[d(n)]} − {Etot[d(n)] − Etot[d(n−1])}
> this mean that I need to calculate differrent systems with various 
> occupation of d orbital for i.e Etot[d(10)] and Etot[d(9)] and Etot[d(8)]
> for doing this ,is it enough to only change in tabd.f90 the occ_loc 
> from 10 to 9  or should I do  additional modifications?
> thanks
> 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
>
> --- On *Tue, 8/4/09, Matteo Cococcioni /<matteo at umn.edu>/* wrote:
>
>
>     From: Matteo Cococcioni <matteo at umn.edu>
>     Subject: Re: [Pw_forum] change the refeeeeeeeeence
>     To: "PWSCF Forum" <pw_forum at pwscf.org>
>     Date: Tuesday, August 4, 2009, 9:14 AM
>
>
>     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
>     >
>     >
>     >
>     ------------------------------------------------------------------------
>     >
>     > _______________________________________________
>     > Pw_forum mailing list
>     > Pw_forum at pwscf.org </mc/compose?to=Pw_forum at pwscf.org>
>     > http://www.democritos.it/mailman/listinfo/pw_forum
>     >   
>
>
>     -- 
>     %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>     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
>     %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>     _______________________________________________
>     Pw_forum mailing list
>     Pw_forum at pwscf.org </mc/compose?to=Pw_forum at pwscf.org>
>     http://www.democritos.it/mailman/listinfo/pw_forum
>
>
> ------------------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   


-- 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%