<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">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>

_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at:  <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</blockquote></div>