<div dir="ltr">Dear Expert, <div> Here if anybody have experience with electronic structure calculation of V2O3 corundum structure, please let me know.</div><div><br></div><div>Thanks</div><div>wasim</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, Apr 4, 2020 at 5:13 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">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\pi, eg\sigam?</div><div><br></div><div>Thanks</div><div>Wasim</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, Mar 28, 2020 at 1:37 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>I would suggest doing the "cp
$WIENROOT/SRC_templates/case.cf_d_eg_t2g case.cf2" again as maybe
the <font color="#804000">pr</font> and <span style="font-variant-ligatures:no-common-ligatures"><font color="#400bd9"><span style="font-variant-ligatures:no-common-ligatures">^@</span></font>
characters got added to the file when </span>you edited the
case.cf2. On the other hand, if you accidentally edited
case.cf_d_eg_t2g, you would need to extract the original again
from WIEN2k_19.1.tar.</p>
<p>I ran a quick test and looks like you should be able to change
the labels in case.qtltext by changing the first line in <a href="http://case.cf" target="_blank">case.cf</a>*
as shown below:<br>
</p>
username@computername:~/wiendata/TiC$ cat TiC.inq<br>
-9.0 3.0 Emin Emax<br>
2 number of atoms<br>
1 6 0 0 iatom,qsplit,symmetrize,locrot<br>
1 2 nL, l-values<br>
2 -2 0 0 iatom,qsplit,symmetrize,locrot<br>
1 0 nL, l-values<br>
username@computername:~/wiendata/TiC$ cp
$WIENROOT/SRC_templates/template.cf_d_eg_t2g TiC.cf1<br>
username@computername:~/wiendata/TiC$ head -1 TiC.cf1<br>
# <font color="#008000">eg</font> <font color="#ff8000">t2g</font><br>
username@computername:~/wiendata/TiC$ x qtl<br>
STOP QTL END<br>
0.2u 0.0s 0:00.32 100.0% 0+0k 0+648io 0pf+0w<br>
username@computername:~/wiendata/TiC$ cat TiC.qtltext<br>
Ordering of DOS in QTL file for:
TiC <br>
<br>
atom 1 ordering of projected DOS <br>
d,<font color="#008000">eg</font>,<font color="#ff8000">t2g</font>
user's
splitting
<br>
<br>
atom 2 ordering of projected DOS <br>
s,
<br>
<br>
Data for interstital DOS correspond to atom index 3<br>
username@computername:~/wiendata/TiC$ gedit TiC.cf1<br>
username@computername:~/wiendata/TiC$ head -1 TiC.cf1<br>
# <font color="#ff00ff">mylabel</font> t2g<br>
username@computername:~/wiendata/TiC$ x qtl<br>
STOP QTL END<br>
0.2u 0.0s 0:00.32 96.8% 0+0k 0+648io 0pf+0w<br>
username@computername:~/wiendata/TiC$ cat TiC.qtltext<br>
Ordering of DOS in QTL file for:
TiC <br>
<br>
atom 1 ordering of projected DOS <br>
d,<font color="#ff00ff">mylabel</font>,t2g user's
splitting
<br>
<br>
atom 2 ordering of projected DOS <br>
s,
<br>
<br>
Data for interstital DOS correspond to atom index 3<br>
<br>
<div>On 3/28/2020 12:50 AM, Wasim Raja
Mondal wrote:<br>
</div>
<blockquote type="cite">
<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,<font color="#804000">pr</font>,<font color="#804000">pr,</font>
<font color="#804000">pr</font>,<font color="#804000">pr</font>,
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)"><font color="#804000">pr</font>,<font color="#804000">pr</font>,
</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,<font color="#804000">pr</font>,<font color="#804000">pr</font>,
<font color="#804000">pr</font>,<font color="#804000">pr</font>,
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>
</div>
</div>
</div>
</blockquote>
<blockquote type="cite"></blockquote>
</div>
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