[Wien] Using option Qsplit=6 in qtl to rotate to get t2g and eg

[Wasim Raja Mondal]

If I run the example from user guide as given in appendix for routine Tio2,
wien2k is automatically deciding rotation matrix. But V2O3 corundum
structure (High temperature), It is not doing. But V2O3 corundum high
temperature paramagnetic phase has rotational distortion. So, wien2k should
give local rotation matrix. Please respond if anybody here has experienced
with this structure.

On Sat, Apr 4, 2020 at 11:29 PM Wasim Raja Mondal <wasimr.mondal at gmail.com>
wrote:

> Dear Gavin,
>                    I am trying to reproduce simple LDA DOS as reported in
> Fig 5 of this paper.
> https://journals.aps.org/prb/abstract/10.1103/PhysRevB.70.205116
>
>
> I am really struggling. If you can do, please let me know.
>
>
> Thanking you in advance
> Wasim
>
> On Sat, Apr 4, 2020 at 10:58 PM Gavin Abo <gsabo at crimson.ua.edu> wrote:
>
>> According to [1], corundum has point group D3d in Schoenflies notation.
>>
>> Character Tables at [2,3] have for D3d:
>>
>> A1g with x2 + y2, z2 in quadratic notation
>>
>> Eg with (x2 − y2, xy), (xz, yz) in quadratic notation
>>
>> Prof. Blaha at [4] mentioned that with ISPLIT=4, the header of case.qtl
>> is expected to give:
>> s,p,pz,pxy,d,d-z2,(d-xy,dx2-y2),(d-xz,dyz),f
>>
>> Therefore, it looks like A1g is given as d-z2 and Eg is give as
>> (d-xy,dx2-y2) and (d-xz,dyz).
>>
>> At [3], if you click the "Click here to get more detailed information on
>> they symmetry operations" link on the webpage, it gives another webpage
>> with another table having a "Matrix form" column that seems to correspond
>> to the transformation matrices (Identity, Inverse, Rotations, etc. [5])
>> used create the character table [8,9].
>>
>> It is not clear to me what you mean by pi and sigma. Is pi for example
>> when two d-xz orbitals overlap such as that in the image of [6,7]?
>> [1] https://en.wikipedia.org/wiki/Hexagonal_crystal_family
>> [2]
>> https://en.wikipedia.org/wiki/List_of_character_tables_for_chemically_important_3D_point_groups#Antiprismatic_groups_(Dnd)
>> [3]
>> https://www.cryst.ehu.es/cgi-bin/rep/programs/sam/point.py?sg=162&num=20
>> [4]
>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19805.html
>> [5]
>> http://w0.rz-berlin.mpg.de/imprs-cs/download/symmetry2011_1_K_Horn.pdf
>> (slide 6)
>> [6] https://www.chemtube3d.com/salc-d-d-orbitaloverlap/
>> [7]
>> https://commons.wikimedia.org/wiki/File:Quintuple_bond_orbital_diagram2.png
>>
>> Informational video with PowerPoint slides on what a Character Table is:
>> [8]
>> https://cosmolearning.org/video-lectures/character-tables-one-application-symmetry/
>> [9] https://www.chem.uci.edu/~lawm/10-2.pdf
>>
>>
>> On 4/4/2020 3:13 PM, Wasim Raja Mondal wrote:
>>
>> Dear expert,
>>                      Can you anyone suggest what rotation matrix for V2O3
>> corundum structure with qsplit=4 should I take to decoupling the d orbital,
>> a1g,eg\pi, eg\sigma?
>>
>> Thanks
>> Wasim
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20200405/7f4114b6/attachment.html>