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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121220/5073de29/attachment.html
