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 <gs...@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@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 >
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