<div dir="ltr"><div dir="ltr">Thank you Gavin for your reply. You were right. At least qsplit=6 is working in wien2k. I am trying to understand the template is given for case.cf_t2g_eg. What are * here. If I remove *, it is giving error but with * it is not giving error. Below the templet I took for cf_t2g_eg:<div><br></div><div><p style="margin:0px;font-stretch:normal;font-size:15px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 0. 0. 0. 0. 1. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.</span></p>
<p style="margin:0px;font-stretch:normal;font-size:15px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">*0.70710678 0. 0. 0. 0. 0. 0. 0. 0.70710678 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. Eg</span></p>
<p style="margin:0px;font-stretch:normal;font-size:15px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> -0.70710678 0. 0. 0. 0. 0. 0. 0. 0.70710678 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.</span></p>
<p style="margin:0px;font-stretch:normal;font-size:15px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 0. 0. 0.70710678 0. 0. 0. -.70710678 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.</span></p>
<p style="margin:0px;font-stretch:normal;font-size:15px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">*0. 0. 0.70710678 0. 0. 0. .70710678 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. T2g</span></p>
<p style="margin:0px;font-stretch:normal;font-size:15px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1. 0. 0. 0. 0. 0.</span></p>
<p style="margin:0px;font-stretch:normal;font-size:15px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">*0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.70710678 0. 0. 0. 0. 0. 0. 0. 0.70710678 0. Eg</span></p>
<p style="margin:0px;font-stretch:normal;font-size:15px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. -0.70710678 0. 0. 0. 0. 0. 0. 0. 0.70710678 0.</span></p>
<p style="margin:0px;font-stretch:normal;font-size:15px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.70710678 0. 0. 0. -.70710678 0. 0. 0.</span></p>
<p style="margin:0px;font-stretch:normal;font-size:15px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">*0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.70710678 0. 0. 0. .70710678 0. 0. 0. T2g</span></p>
<p style="margin:0px;font-stretch:normal;font-size:15px;line-height:normal;font-family:Menlo;color:rgb(74,0,255)"><span style="font-variant-ligatures:no-common-ligatures">~ </span></p></div><div><br></div><div><br></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Mar 27, 2020 at 9:22 PM 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>Sorry, my previous advice [1] about the .cf* files appears to be
incorrect.</p>
<p>It looks like the number of .cf file will be set by the "number
of selected atoms" and associated per iatom as shown in your
case.inq file below.</p>
<p>So your step below of "cp
$WIENROOT/SRC_templates/case.cf_d_eg_t2g case.cf2" looks fine.</p>
<p>Regarding the error, I believe with qsplit = 6, that might only
work if nL = 1.</p>
<p>Have you tried nL2 = 1 with just l=2 for the d orbital to have
the case.inq below:</p>
<p>-9. 3. Emin Emax<br>
2 number of selected atoms<br>
1 -2 0 0 iatom1 qsplit1 symmetrize loro<br>
2 0 1 nL1 p d<br>
2 6 0 0 iatom2 qsplit2 symmetrize loro<br>
<font color="#ff0000"> 1 2 nL2 d</font><br>
</p>
<p>[1]
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19798.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19798.html</a><br>
</p>
<div>On 3/27/2020 6:11 PM, Wasim Raja Mondal
wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">Dear Prof. Blaha,
<div> Thank you for your reply. I
understand now the space group and also no the unitary
transformation for the V2O3 which I am giving here:</div>
<div><br>
</div>
<div> a1g = d3z2-1</div>
<div><br>
</div>
<div> eg\pi 1= \sqrt(2/3) dxy +
1/sqrt(3) dxz</div>
<div><br>
</div>
<div> eq\pi2 = -\sqrt(2/3) dx2-y2
-1/sqrt(3) dyz</div>
<div><br>
</div>
<div>I want to use this unitary transformation. For that My
case.inq file is given below:</div>
<div><br>
</div>
<div><br>
</div>
<div>
<pre style="color:rgb(0,0,0)">-9. 3. Emin Emax
2 number of selected atoms
1 -2 0 0 iatom1 qsplit1 symmetrize loro
2 0 1 nL1 p d
2 6 0 0 iatom2 qsplit2 symmetrize loro
4 0 1 2 3 nL2 s p d f</pre>
<pre style="color:rgb(0,0,0)"></pre>
<pre style="color:rgb(0,0,0)">In the above file, iatom1 is oxygen and iatom2 is vanadium.
</pre>
<pre style="color:rgb(0,0,0)">From wien2kroot, I have copied case.cf_eg_t2g and renamed it as case.cf2. Next, when I run x qtl, I am getting this error:</pre>
<pre style="color:rgb(0,0,0)"></pre>
<pre style="color:rgb(0,0,0)"><p style="margin:0px;font-stretch:normal;font-size:15px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">forrtl: severe (59): list-directed I/O syntax error, unit -5, file Internal List-Directed Read</span></p>
<p style="margin:0px;font-stretch:normal;font-size:15px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">Image PC Routine Line Source </span></p>
<p style="margin:0px;font-stretch:normal;font-size:15px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">qtl 000000000043A2BB Unknown Unknown Unknown</span></p>
<p style="margin:0px;font-stretch:normal;font-size:15px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">qtl 00000000004577E1 Unknown Unknown Unknown</span></p>
<p style="margin:0px;font-stretch:normal;font-size:15px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">qtl 000000000041D392 readc_ 44 readc.f</span></p>
<p style="margin:0px;font-stretch:normal;font-size:15px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">qtl 000000000041969A MAIN__ 330 qtlmain.f</span></p>
<p style="margin:0px;font-stretch:normal;font-size:15px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">qtl 00000000004046E2 Unknown Unknown Unknown</span></p>
<p style="margin:0px;font-stretch:normal;font-size:15px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"><a href="http://libc-2.17.so" target="_blank">libc-2.17.so</a> 00002B7E158E2505 __libc_start_main Unknown Unknown</span></p>
<p style="margin:0px;font-stretch:normal;font-size:15px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">qtl 00000000004045E9 Unknown Unknown Unknown</span></p>
<p style="margin:0px;font-stretch:normal;font-size:15px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">0.011u 0.013s 0:00.02 100.0%<span> </span>0+0k 0+32io 0pf+0w</span></p>
<p style="margin:0px;font-stretch:normal;font-size:15px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">error: command /usr/local/wien2k-19.1/qtl qtl.def failed</span></p><p style="margin:0px;font-stretch:normal;font-size:15px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">
</span></p><p style="margin:0px;font-stretch:normal;font-size:15px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">
</span></p><p style="margin:0px;font-stretch:normal;font-size:15px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">Should I have to edit new2.cif file according to my unitary matrix as I described above my a1g,eg\pi,eg\sigma? I am using wien2k 19.1</span></p><p style="margin:0px;font-stretch:normal;font-size:15px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">
</span></p><p style="margin:0px;font-stretch:normal;font-size:15px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">Thanking you</span></p><p style="margin:0px;font-stretch:normal;font-size:15px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">
</span></p><p style="margin:0px;font-stretch:normal;font-size:15px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">Wasim</span></p></pre>
</div>
</div>
</div>
</div>
</blockquote>
</div>
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