<div dir="ltr">Gavin, <div>         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.</div><div><br></div><div>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.)</div><div><br></div><div>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. </div><div><br></div><div><br></div><div>Please let me know if you find with just one look.</div><div><br></div><div><br></div><div>Thanks</div><div>Wasim</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, Apr 5, 2020 at 1:13 AM Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex">
  
    
  
  <div>
    <p>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.</p>
    <p>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.</p>
    <p>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.</p>
    <p>Based on Figure 4.2 in [3], (d-xy,dx2-y2) might be eg\sigma while
      (d-xz,dyz) the eg\pi.</p>
    [1] <a href="https://arxiv.org/abs/1502.04555v1" target="_blank">https://arxiv.org/abs/1502.04555v1</a><br>
    [2] <a href="https://arxiv.org/abs/cond-mat/0402133v1" target="_blank">https://arxiv.org/abs/cond-mat/0402133v1</a> ,
    <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.70.205116" target="_blank">https://journals.aps.org/prb/abstract/10.1103/PhysRevB.70.205116</a><br>
    [3] <a href="http://ikee.lib.auth.gr/record/129214/files/GRI-2012-8671.pdf" target="_blank">http://ikee.lib.auth.gr/record/129214/files/GRI-2012-8671.pdf</a><br>
    <div><br>
    </div>
    <div>On 4/4/2020 9:29 PM, Wasim Raja Mondal
      wrote:<br>
    </div>
    <blockquote type="cite">
      
      <div dir="ltr">
        <div>Dear Gavin,</div>
        <div>                   I am trying to reproduce simple LDA DOS
          as reported in Fig 5 of this paper.</div>
        <div dir="ltr"><a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.70.205116" target="_blank">https://journals.aps.org/prb/abstract/10.1103/PhysRevB.70.205116</a><br>
        </div>
        <div dir="ltr"><br>
        </div>
        <div dir="ltr"><br>
        </div>
        <div>I am really struggling. If you can do, please let me know.</div>
        <div><br>
        </div>
        <div><br>
        </div>
        <div>Thanking you in advance</div>
        <div>Wasim</div>
      </div>
      <br>
      <div class="gmail_quote">
        <div dir="ltr" class="gmail_attr">On Sat, Apr 4, 2020 at 10:58
          PM Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>> wrote:<br>
        </div>
        <blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex">
          <div>
            <p>According to [1], corundum has point group D3d in
              Schoenflies notation.</p>
            <p>Character Tables at [2,3] have for D3d:<br>
            </p>
            <p>A1g with x2 + y2, <font color="#0000ff">z2</font> in
              quadratic notation<br>
            </p>
            <p>Eg with <font color="#ff8000">(x2 − y2, xy)</font>, <font color="#ff00ff">(xz, yz)</font> in quadratic notation<br>
            </p>
            <p>Prof. Blaha at [4] mentioned that with ISPLIT=4, the
              header of case.qtl is expected to give:<br>
              s,p,pz,pxy,d,<font color="#0000ff">d-z2</font>,<font color="#ff8000">(d-xy,dx2-y2)</font>,<font color="#ff00ff">(d-xz,dyz)</font>,f<br>
            </p>
            <p>Therefore, it looks like A1g is given as <font color="#0000ff">d-z2</font> and Eg is give as <font color="#ff8000">(d-xy,dx2-y2)</font> and <font color="#ff00ff">(d-xz,dyz)</font>.<br>
            </p>
            <p>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].</p>
            <p>It is not clear to me what you mean by <font color="#008000">pi</font> and <font color="#804000">sigma</font>.
              Is pi for example when two d-xz orbitals overlap such as
              that in the image of [6,7]?<br>
            </p>
            [1] <a href="https://en.wikipedia.org/wiki/Hexagonal_crystal_family" target="_blank">https://en.wikipedia.org/wiki/Hexagonal_crystal_family</a><br>
            [2]
            <a href="https://en.wikipedia.org/wiki/List_of_character_tables_for_chemically_important_3D_point_groups#Antiprismatic_groups_(Dnd)" target="_blank">https://en.wikipedia.org/wiki/List_of_character_tables_for_chemically_important_3D_point_groups#Antiprismatic_groups_(Dnd)</a><br>
            [3]
            <a href="https://www.cryst.ehu.es/cgi-bin/rep/programs/sam/point.py?sg=162&num=20" target="_blank">https://www.cryst.ehu.es/cgi-bin/rep/programs/sam/point.py?sg=162&num=20</a><br>
            [4]
            <a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19805.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19805.html</a><br>
            [5] <a href="http://w0.rz-berlin.mpg.de/imprs-cs/download/symmetry2011_1_K_Horn.pdf" target="_blank">http://w0.rz-berlin.mpg.de/imprs-cs/download/symmetry2011_1_K_Horn.pdf</a>
            (slide 6)<br>
            [6] <a href="https://www.chemtube3d.com/salc-d-d-orbitaloverlap/" target="_blank">https://www.chemtube3d.com/salc-d-d-orbitaloverlap/</a><br>
            [7]
            <a href="https://commons.wikimedia.org/wiki/File:Quintuple_bond_orbital_diagram2.png" target="_blank">https://commons.wikimedia.org/wiki/File:Quintuple_bond_orbital_diagram2.png</a><br>
            <p>Informational video with PowerPoint slides on what a
              Character Table is:</p>
            [8]
            <a href="https://cosmolearning.org/video-lectures/character-tables-one-application-symmetry/" target="_blank">https://cosmolearning.org/video-lectures/character-tables-one-application-symmetry/</a><br>
            [9] <a href="https://www.chem.uci.edu/~lawm/10-2.pdf" target="_blank">https://www.chem.uci.edu/~lawm/10-2.pdf</a><br>
            <p><br>
            </p>
            <div>On 4/4/2020 3:13 PM, Wasim Raja Mondal wrote:<br>
            </div>
            <blockquote type="cite">
              <div dir="ltr">Dear expert, 
                <div>                     Can you anyone suggest what
                  rotation matrix for V2O3 corundum structure with
                  qsplit=4 should I take to decoupling the d orbital,
                  a1g,eg\<font color="#008000">pi</font>, eg\<font color="#804000">sigma</font>?</div>
                <div><br>
                </div>
                <div>Thanks</div>
                <div>Wasim</div>
              </div>
            </blockquote>
          </div>
        </blockquote>
      </div>
    </blockquote>
    <blockquote type="cite"></blockquote>
  </div>

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