[Pw_forum] Remove/Adding d-shell electron : U calculation

[Burak Himmetoglu]

Dear Iwan,

You can use a large Hubbard_alpha on the Ti atoms to reduce the number of
electrons on them and a large negative Hubbard_alpha to increase the number
of electrons. Screen the trace of the occupation matrices to check whether
you have the right number of electrons on 3d orbitals. Then you can compute
U either by the linear response method, or the method presented in PRB 74,
045202 (2006). The second method presented in the paper requires
computation of the dielectric tensor, which you can perform with the phonon
code.

Best regards,
Burak

On Wed, Dec 19, 2012 at 7:59 PM, Iwan Darmadi
<iwan_darmadi at rocketmail.com>wrote:

> Dear All,
>
> I am trying to calculate Hubbard U for Titanium like Anderson et al's
> paper (http://prb.aps.org/abstract/PRB/v74/i4/e045202).
>
> To do that, I need to calculate energy of Titanium with one electron
> removed/added from/to 3d orbital.
> My question is, Is manipulating pseudopotential of Titanium  the only way
> to remove/add electron in 3d orbital ?
> Or Is there another feature in QE in which I could do so ?
>
>
> ****
> *
> *Iwan Darmadi*
>  Undergrad.Student - Department of Physics
>  Universitas Indonesia
>
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>



-- 
Burak Himmetoglu
Post-Doctoral Research Associate
University of Minnesota MN, USA
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