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

[Taha Salavati-Fard]

Hi,

Thanks for the message. I am not sure how it could change the pdos results.
This is what I did:
I built the structure using crystallographic data. Then I relaxed it with
VASP and took the optimized structure and ran a single point energy
calculation with gpaw with the same level of theory etc.  to get top.gpw.
Finally, I used the script in the manual to get pdos on atomic orbitals.
I'd appreciate it if you elaborate how the axes could be the source of
errors.
Thanks.



On Sep 20, 2017 2:31 AM, "José C. Conesa via gpaw-users" <
gpaw-users at listserv.fysik.dtu.dk> wrote:

> Hi,
>
> Did you take into account that the axes of the Ti octahedra do not
> coincide with the crystallographic axes?
>
> El 20/09/2017 a las 3:37, Taha Salavati-Fard via gpaw-users escribió:
>
> 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 Engineering Catalyst Center for
> Energy Innovation (CCEI)*
>
> *University of Delaware                  Room 305, 217 Sharp Lab *
>
> *Newark, Delaware 19716, **USA*
> *Phone:    (+1) 302-831-6381 <(302)%20831-6381>*
>
>
> _______________________________________________
> gpaw-users mailing listgpaw-users at listserv.fysik.dtu.dkhttps://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>
>
> --
> José C. Conesa
> Instituto de Catálisis y Petroleoquímica, CSIC
> Marie Curie 2, Cantoblanco
> 28049 Madrid, Spain
> Tel. (+34)915854766 <+34%20915%2085%2047%2066>
>
>
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