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

[Ask Hjorth Larsen]

Hi,

2017-09-20 8:39 GMT+02:00 Taha Salavati-Fard via gpaw-users
<gpaw-users at listserv.fysik.dtu.dk>:
> 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.

Would you be able to try with setups='sg15' (requires installing the
sg15 setups, see e.g. 'gpaw install-data')?

Then we can see whehter sg15 and PAW agree.

Best regards
Ask

>
>
>
> 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
>>
>>
>> _______________________________________________
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>> gpaw-users at listserv.fysik.dtu.dk
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>>
>>
>> --
>> José C. Conesa
>> Instituto de Catálisis y Petroleoquímica, CSIC
>> Marie Curie 2, Cantoblanco
>> 28049 Madrid, Spain
>> Tel. (+34)915854766
>>
>>
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>
>
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