<div dir="ltr">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. </div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, Apr 4, 2020 at 11:29 PM Wasim Raja Mondal <<a href="mailto:wasimr.mondal@gmail.com">wasimr.mondal@gmail.com</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 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>
<blockquote type="cite"></blockquote>
</div>
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