[Pw_forum] add or subtract electron

[ali kazempour]

Dear Stefano
I am familier with the linear response in pwscf, but this approach don't response for computation of U for isolated atoms, So I have to switch  directly the occupation .But it is not possible in espresso to control the occupation of orbital by hand.
So, indirectly,  I have to use constraints on the total atomic 
occupations if I want to do this. But I don't know how can I do that?
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

--- On Wed, 8/5/09, Stefano de Gironcoli <degironc at sissa.it> wrote:

From: Stefano de Gironcoli <degironc at sissa.it>
Subject: Re: [Pw_forum] add or subtract electron
To: "PWSCF Forum" <pw_forum at pwscf.org>
Date: Wednesday, August 5, 2009, 2:07 AM

Cococcioni M, de Gironcoli S
Linear response approach to the calculation of the effective interaction 
parameters in the LDA+U method
Phys. Rev. B *71*, 035105 (2005)


ali kazempour wrote:
> Dear users
> Does anyone knows that how possible is the computation of total energy 
> of a system with same total number of electron when we add a electron 
> to the orbital OR subtract electron from that orbital? I mean  how we  
> put for example 1 additional electron to the orbital d.
> I want this to compute  U(hubbard)  from
> U=E(dn+1) + E(dn1)-2E(dn)
> 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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