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<p>Disclaimer: I'm not an expert on qtl, but maybe the following can
help.<br>
</p>
<p>Step 4 - What else did you put in case.inq besides <font
color="#0000ff">6</font> for QSPLIT on line 3?<br>
</p>
<p><font color="#0000ff">1</font> for natom on line 2?</p>
<p><font color="#0000ff">2</font> for iatom on line 3?</p>
<p><font color="#0000ff">1 2 nL1 d</font> on line 4 set for only d
orbital?</p>
<p>Step 5 - case.cf_d_<font color="#ff8000">eg</font>_t2g is labeled
for <font color="#ff8000">eg</font>. It looks like you need to
manually adjust the file for <font color="#ff0000">a1g</font>.
Currently, I cannot help you with that as I don't know what the
unitary transformation matrix would be for that. If someone else
in the list knows, perhaps they will respond. Though, obtaining
the appropriate unitary transformation matrix seemed to be left to
the WIEN2k user (scientific researcher) to determine [2,3].<br>
</p>
<p>Step 6 - Is your Linux terminal command correct for "cp"? I
would expect it to be something similar to:</p>
<p>cp $WIENROOT/SRC_templates/case.cf_d_eg_t2g V2O3.cf1</p>
<p>For nL1 = 1 above, I think UG (User Guide of WIEN2k 19.1, section
8.22.2, page 192 [1]) describes that you would need to use .cf1
file.</p>
<p><font color="#0000ff">2 1 2 nL1 p d</font> on line 4 instead as
an example, I think UG describes need to have .cf1 file for p
orbital and .cf2 file for d orbital.<br>
</p>
<p>Step 7 - What is the error message? Someone might have been able
to suggest a solution if the error message had been provided. <br>
</p>
[1]
<a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf">http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf</a><br>
[2]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15958.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15958.html</a><br>
[3]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09768.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09768.html</a><br>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 3/25/2020 6:31 PM, Wasim Raja Mondal
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAGfip2XbvqSAG4YSszmb4Fziy5q0=SxQA_XSco7Aw02zepkZ4w@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="ltr">Dear Wien2k experts,
<div> I am doing DOS
calculation to reproduce some data for V2O3 corundum trigonal
structure. In this distorted structure octahedra of oxygen
atoms, d orbital should be split into single degenerate a1g
and double degenerate eg. I have calculated projected density
of states and I am not finding that. So, I have realized that
I have to use rotation and for that I want to use QTL program.
So far, I have done following steps:</div>
<div><br>
</div>
<div> 1. x cif2struct </div>
<div><br>
</div>
<div> 2. init_lapw</div>
<div><br>
</div>
<div> 3. run_lapw</div>
<div><br>
</div>
<div> 4. edited case.inq and used the option qsplit=6</div>
<div><br>
</div>
<div> 5. copied templet for case_cf_eg_t2g in my directory.</div>
<div> </div>
<div> 6. cp case_cf_eg_t2g to case_cf2 since my atom number V
is assigned as 2</div>
<div><br>
</div>
<div> 7. Getting error. </div>
<div><br>
</div>
<div><br>
</div>
<div>Can you suggest any solution? Is this the way to project d
to a1g and eg?</div>
<div><br>
</div>
<div>Thanks in advance</div>
<div>Wasim</div>
<div><br>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Wed, Mar 25, 2020 at 1:49
PM Wasim Raja Mondal <<a
href="mailto:wasimr.mondal@gmail.com" moz-do-not-send="true">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 dir="ltr">Dear expert,
<div> I am trying to project out t2g and
a1g states of V d orbitals. For that I want to use qtl
program for DOS calculation. I am chosing QSPLIT=6 for
unitary transformation. For that I copied templet as <span
style="color:rgb(0,0,0);font-family:Menlo;font-size:17px">case.cf_d_eg_t2g</span><span
style="color:rgb(0,0,0);font-family:Menlo;font-size:17px"> .</span></div>
<div><span
style="color:rgb(0,0,0);font-family:Menlo;font-size:17px"><br>
</span></div>
<div><span
style="color:rgb(0,0,0);font-family:Menlo;font-size:17px">Can
you please suggest me how can I proceed next?</span></div>
<div><span
style="color:rgb(0,0,0);font-family:Menlo;font-size:17px"><br>
</span></div>
<div><span
style="color:rgb(0,0,0);font-family:Menlo;font-size:17px"><br>
</span></div>
<div><span
style="color:rgb(0,0,0);font-family:Menlo;font-size:17px"><br>
</span></div>
<div><span
style="color:rgb(0,0,0);font-family:Menlo;font-size:17px">Thanks</span></div>
</div>
</div>
</blockquote>
</div>
</blockquote>
<blockquote type="cite"
cite="mid:CAGfip2XbvqSAG4YSszmb4Fziy5q0=SxQA_XSco7Aw02zepkZ4w@mail.gmail.com"></blockquote>
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