[Pw_forum] change the refeeeeeeeeence

[ali kazempour]

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