[gpaw-users] Rutile TiO2 bulk -- d-orbitals

[Taha Salavati-Fard]

Dear GPAW users,
I have come across a problem with pdos on atomic orbitals. I have taken the
famous rutile TiO2 and calculated its dos and pdos onto atomic orbitals. It
is well known that eg and t2g must be separated. However, when I use pdos
method given in the manual and add up d_xy,d_xz and d_yz for t2g and also
d_x^2-y^2 and d_3z^2-r^2 for eg, the result is very strange: eg and t2g do
not split and yet worse, t2g is higher in energy that eg. I have attached
the calculations.
Also please see Fig. 2 in PHYSICAL REVIEW B 82, 115109 (2010) for TiO2 pdos.
I was wondering if anyone can make a comment on this issue.
Thanks-Taha

-- 
*Taha Salavati-fard*
*PhD Candidate in Physics*
*Department of Physics and Astronomy*

*Department of Chemical and Biomolecular EngineeringCatalyst Center for
Energy Innovation (CCEI)*

*University of Delaware                 Room 305, 217 Sharp Lab *
*Newark, Delaware 19716, **USA*
*Phone:    (+1) 302-831-6381*
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