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

[Iwan Darmadi]

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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