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

[Wasim Raja Mondal]

Below, here is my case.inq file


-9.0   3.0           Emin  Emax

  10                 number of atoms

   1   4  0  2       iatom,qsplit,symmetrize,locrot

3   0  1  2          nL, l-values

    0.1 0.2 0.3

    0.20 -0.3 0.4

   2   4  0  2       iatom,qsplit,symmetrize,locrot

3   0  1  2          nL, l-values

   -0.1 -0.30 0.40

    0.20 -0.30 0.10

   3   4  0  1       iatom,qsplit,symmetrize,locrot

3   0  1  2          nL, l-values

    0.1 0.22 -0.1

   4   4  0  2       iatom,qsplit,symmetrize,locrot

3   0  1  2          nL, l-values

      0.10 0.3 0.2

      0.4  0.3 -0.1

   5  -2  0  0       iatom,qsplit,symmetrize,locrot

2   0  1             nL, l-values

   6  -2  0  0       iatom,qsplit,symmetrize,locrot

2   0  1             nL, l-values

   7  -2  0  0       iatom,qsplit,symmetrize,locrot

2   0  1             nL, l-values

   8  -2  0  0       iatom,qsplit,symmetrize,locrot

2   0  1             nL, l-values

   9  -2  0  0       iatom,qsplit,symmetrize,locrot

2   0  1             nL, l-values

  10  -2  0  0       iatom,qsplit,symmetrize,locrot

2   0  1             nL, l-values


On Sun, Apr 5, 2020 at 1:26 AM Wasim Raja Mondal <wasimr.mondal at gmail.com>
wrote:

> Gavin,
>          Thank you for your reply. Now, I understand the group table. I am
> getting a1g, eg\pi and \eg \sigma as reported in literature for example in
> Fig5 of the paper I provided in the link. But, in my DOS a1g, eg\pi and
> eg\sigma are still mixed up.
>
> For that, I tried in case.inq file different new z and x axis. But I am
> not getting the DOS as reported in the Fig 5 of the paper (link I provided.)
>
> I know I should not ask this type of question here. But I am struggling
> bit for many days with this structure. My question is : starting with cif
> file , running LAPW, calculating DOS using qtl with option 4, what new z
> and x axis should I define in case.inq file to reproduce the LDA dos for
> this structure. It is just simple LDA calculation.
>
>
> Please let me know if you find with just one look.
>
>
> Thanks
> Wasim
>
> On Sun, Apr 5, 2020 at 1:13 AM Gavin Abo <gsabo at crimson.ua.edu> wrote:
>
>> Ok, I think I understand now, in FIG. 1 of [1] the eg\sigma appears to be
>> the high energy band while eg\pi the low energy band in the energy diagram.
>>
>> In FIG. 5 of the reference [2] that you provided, I see eg\sigma peaks at
>> high energy (i.e., at about 2 to 4 eV) while the eg\pi is at low energy
>> (i.e., about -1 to 1 eV) in the DOS plot.
>>
>> Thus, I think you will need to plot both (d-xy,dx2-y2) and (d-xz,dyz),
>> then you can probably identify which is eg\pi and which is eg\sigma by
>> looking at the DOS plot.
>>
>> Based on Figure 4.2 in [3], (d-xy,dx2-y2) might be eg\sigma while
>> (d-xz,dyz) the eg\pi.
>> [1] https://arxiv.org/abs/1502.04555v1
>> [2] https://arxiv.org/abs/cond-mat/0402133v1 ,
>> https://journals.aps.org/prb/abstract/10.1103/PhysRevB.70.205116
>> [3] http://ikee.lib.auth.gr/record/129214/files/GRI-2012-8671.pdf
>>
>> On 4/4/2020 9:29 PM, Wasim Raja Mondal 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
>>>
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