<div dir="ltr"><div dir="ltr"><div dir="ltr"><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">This is the output of my case.qtltext which is wrong with the *.</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"><br></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"><br></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">Ordering of DOS in QTL file for: blebleble</span></p>
<p style="margin:0px;font-stretch:normal;font-size:15px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:18px"><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;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> atom 1 ordering of projected DOS</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">s,</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">p,px,py,pz, real basis</span></p>
<p style="margin:0px;font-stretch:normal;font-size:15px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:18px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></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"> atom 2 ordering of projected DOS</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">d,pr,pr, pr,pr, user's splitting</span></p>
<p style="margin:0px;font-stretch:normal;font-size:15px;line-height:normal;font-family:Menlo;color:rgb(64,11,217)"><span style="font-variant-ligatures:no-common-ligatures;color:rgb(0,0,0)">pr,pr, </span><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;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">d,pr,pr, pr,pr, user's splitting</span></p>
<p style="margin:0px;font-stretch:normal;font-size:15px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:18px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></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"> Data for interstital DOS correspond to atom index 3</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>
<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></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, Mar 28, 2020 at 2:37 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>In line 1 of case.cf2 below that you copied from
$WIENROOT/SRC_templates/case.cf_d_eg_t2g case.cf2, first value (<font color="#ff0000">0.</font>) goes in the "Real part of unitary
matrix" and second value (<font color="#0000ff">0.</font>) goes in
the "Imaginary part of unitary matrix", then real and imaginary
values keep repeating throughout the line. Look under those same
heading that should be printed in case.outputq, which seems to
make it clearer what values are being read from case.cf2.</p>
<p>The $WIENROOT/SRC_qtl/comment file has:</p>
<p><i>They [the *] mark which diagonal matrix elements should be
summed over to obtain e.g. total j=1/2 density instead of the
projection 1/2, -1/2, and 1/2,1/2.</i></p>
<p>The $WIENROOT/SRC_qtl/QTL-tehnical-report.pdf file has:<br>
</p>
<p><i>For QSPLIT = 6 (unitary transformation prepared by user) the
unitary matrices are read as in original Kune's QTL: for atom
type i they are stored in unit 50+i and ordered according to
increasing </i><i>L</i><i>.</i></p>
<p><i>Note that matrices in SRC_templates may be used, after
replacing stars with spaces.<br>
</i></p>
<p>Looking a qtl.def, it seems the "50+i" would be "32+i" in WIEN2k
19.1. Is the error you are getting perhaps from deleting the *
instead of replacing the star with a whitespace?<br>
</p>
<p>Since the unitary matrices are read as in the original Kune's
QTL, I'm guessing the * still functions for giving the density
instead of a projection. In case.outputq with and without the *
you'll probably see a difference under the BLOCKING SUMMARY. Of
note, SUMA keyword is no longer used as that was removed probably
in WIEN2k 08.2 as seen by the "enhanced version with much more
userfriendly input" statement next to SRC_qtl on the updates page
at [1]. You may also be interested in reading the past thread of
posts at [2].<br>
</p>
[1] <a href="http://www.wien2k.at/reg_user/updates/" target="_blank">http://www.wien2k.at/reg_user/updates/</a><br>
[2]
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18402.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18402.html</a><br>
<br>
<div>On 3/27/2020 8:57 PM, Wasim Raja Mondal
wrote:<br>
</div>
<blockquote type="cite">
<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"> <font color="#ff0000">0.</font> <font color="#0000ff">0.</font>
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>
</div>
</div>
</div>
</blockquote>
<blockquote type="cite"></blockquote>
</div>
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