<div dir="ltr"><div dir="ltr"><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">Below, here is my case.inq file</span></p><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><br></span></p><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">-9.0 3.0 Emin Emax</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 10 number of atoms</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 1 4 0 2 iatom,qsplit,symmetrize,locrot</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">3 0 1 2 nL, l-values</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 0.1 0.2 0.3</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 0.20 -0.3 0.4</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 2 4 0 2 iatom,qsplit,symmetrize,locrot</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">3 0 1 2 nL, l-values</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> -0.1 -0.30 0.40</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 0.20 -0.30 0.10</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 3 4 0 1 iatom,qsplit,symmetrize,locrot</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">3 0 1 2 nL, l-values</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 0.1 0.22 -0.1</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 4 4 0 2 iatom,qsplit,symmetrize,locrot</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">3 0 1 2 nL, l-values</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 0.10 0.3 0.2</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 0.4 0.3 -0.1</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 5 -2 0 0 iatom,qsplit,symmetrize,locrot</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">2 0 1 nL, l-values</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 6 -2 0 0 iatom,qsplit,symmetrize,locrot</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">2 0 1 nL, l-values</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 7 -2 0 0 iatom,qsplit,symmetrize,locrot</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">2 0 1 nL, l-values</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 8 -2 0 0 iatom,qsplit,symmetrize,locrot</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">2 0 1 nL, l-values</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 9 -2 0 0 iatom,qsplit,symmetrize,locrot</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">2 0 1 nL, l-values</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 10 -2 0 0 iatom,qsplit,symmetrize,locrot</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">2 0 1 nL, l-values</span></p><div><span style="font-variant-ligatures:no-common-ligatures"><br></span></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, Apr 5, 2020 at 1:26 AM 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">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" 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>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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