<div dir="ltr">Thank you very much for the prompt reply . I have one more query . How to set the jcol values for the p3/2 and the rest d values . Can I configure <a href="http://case.int">case.int</a> manually by running <b>configure_int_lapw -b ?</b><div>As we know for d case jcol=6 so can i write  jcol for other d as</div><div>  6   d</div><div>  7 d5/2(-5/2)</div><div>  8 d3/2(-3/2)</div><div>  9 d1/2(-1/2)</div><div>  10 d1/2(1/2)</div><div>   11 d3/2(3/2)</div><div>  12  d5/2(5/2)</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Mar 3, 2016 at 3:50 PM, Gavin Abo <span dir="ltr"><<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
  
    
  
  <div bgcolor="#FFFFFF" text="#000000">
    <div>No, don't put the txt(1,-1) line in
      <a href="http://case.int" target="_blank">case.int</a>.  The qtltext.f file contains the labels that are printed
      to case.qtl depending on how QSPLIT and l are set in case.inq. 
      The qtltext.f can just be used as a reference to help determine
      what QSPLIT and Ls to set in case.inq.<br>
      <br>
      In <a href="http://case.int" target="_blank">case.int</a>, jcol needs to be specified for p1/2(-1/2) etc.  The
      jcol probably needs to be set to 4 for p1/2(-1/2).  However, you
      have to check and set it according to the labels in case.qtl [
      <a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07087.html" target="_blank">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07087.html</a>
      ]. <br>
      <br>
      In your <a href="http://case.int" target="_blank">case.int</a>, you have 6 Number of DOS-cases.  The lines from
      total-DOS to p-1/2.  However, it looks like you told the program
      the you only want to use the first 4 Number of DOS-cases from
      total-DOS to p-O.<div><div class="h5"><br>
      <br>
      On 3/3/2016 2:18 AM, Paresh Chandra Rout wrote:<br>
    </div></div></div><div><div class="h5">
    <blockquote type="cite">
      <div dir="ltr">Thank you for the reply. Yes, I set QSPLIT to -1
        and L to 1 in case.inq file. Shall I put
         txt(1,-1)='p,p1/2(-1/2),p1/2(1/2),p3/2(-3/2),,,p3/2(3/2),
        relativistic' in <a href="http://case.int" target="_blank">case.int</a> file ? I am confused how
        to get these density of states in case.dosevup file . I also
        checked the $WIENROOT/SRC_qtl/qtltext.f file. Kindly guide me.</div>
      <div class="gmail_extra"><br>
        <div class="gmail_quote">On Thu, Mar 3, 2016 at 2:06 PM, Gavin
          Abo <span dir="ltr"><<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span>
          wrote:<br>
          <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
            <div bgcolor="#FFFFFF" text="#000000">
              <div>For example, did you set QSPLIT to -1 and L to 1 for
                p1/2(-1/2),p1/2(1/2) in case.inq as described in the QTL
                technical report
                ($WIENROOT/SRC_qtl/QTL-tehnical-report.pdf), which is
                mentioned in the UG.  Though, it might be easier to
                reference $WIENROOT/SRC_qtl/qtltext.f, where you can see
                p1/2(-1/2),p1/2(1/2) for txt(l=1,QSPLIT=-1):<br>
                <br>
                      
                txt(1,-1)='p,p1/2(-1/2),p1/2(1/2),p3/2(-3/2),,,p3/2(3/2),
                relativistic'
                <div>
                  <div><br>
                    <br>
                    On 3/2/2016 11:31 PM, Paresh Chandra Rout wrote:<br>
                  </div>
                </div>
              </div>
              <div>
                <div>
                  <blockquote type="cite">
                    <div dir="ltr">Hi Sir, I did the calculation using <b>x
                        qtl -p -so</b> . In the case.qtlup file it's
                      showing all kind of splitting. But I am unable to 
                      <div>configure it in <a href="http://case.int" target="_blank">case.int</a>.
                        It is only picking for total s,p,d  not
                        p1/2,p(-1/2)... etc while running x tetra . I
                        edited the <a href="http://case.int" target="_blank">case.int</a>
                        file manually as follows</div>
                      <div>
                        <div>-0.50   0.002   1.500  0.003   #Emin, DE,
                          Emax, Gauss-Broad</div>
                        <div>  4   N   0.000                 #Number of
                          DOS-cases,G/L/B broadening (Ry)</div>
                        <div>     0 1 total-DOS</div>
                        <div>     20 1 tot-O</div>
                        <div>     20 2 s-O</div>
                        <div>     20 3 p-O</div>
                        <div>     20 4 p1/2</div>
                        <div>     20 5 p-1/2</div>
                        <div>SUM: 0 2          # NUMBER OF SUMMATIONS,
                          max-nr-of summands</div>
                        <div>2 5               # this sums dos-cases 2+5
                          from the input above</div>
                      </div>
                      <div><br>
                      </div>
                      <div>Kindly guide me how to set the <a href="http://case.int" target="_blank">case.int</a> file such that It
                        will pick up all orbital split  values (
                        p1/2,p-1/2,d3/2,d5/2 ..) etc  in the x tetra
                        calculation. </div>
                    </div>
                    <div class="gmail_extra"><br>
                      <div class="gmail_quote">On Wed, Mar 2, 2016 at
                        4:44 PM, Paresh Chandra Rout <span dir="ltr"><<a href="mailto:pareshchandra@iiserb.ac.in" target="_blank"></a><a href="mailto:pareshchandra@iiserb.ac.in" target="_blank">pareshchandra@iiserb.ac.in</a>></span>
                        wrote:<br>
                        <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
                          <div dir="ltr">Hello Sir, I read the UG and
                             followed the steps you had suggested . But
                            one thing I found in my case.inq file is
                            that
                            <div>the QSPLIT value is -2 for all the
                              atom, which is for general dos as per UG .
                              Shall I modify it to 0 or -1 as mentioned
                              in UG ? Can you little bit explain what it
                              does basically ?</div>
                          </div>
                          <div>
                            <div>
                              <div class="gmail_extra"><br>
                                <div class="gmail_quote">On Wed, Mar 2,
                                  2016 at 3:08 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank"></a><a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span>
                                  wrote:<br>
                                  <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">First of all
                                    your sequence is anyway wrong,
                                    because you get a DOS WITHOUT
                                    spin-orbit. You need to add     -so 
                                     to the lapw2 steps.<br>
                                    <br>
                                    And secondly, as I said before:<br>
                                    <br>
                                    Instead of the   x lapw2 -qtl ... 
                                    steps, you need to use   the qtl
                                    program  (x qtl ....)<br>
                                    <br>
                                    And NO: you cannot use configure_int<span><br>
                                      <br>
                                      On 03/02/2016 10:31 AM, Paresh
                                      Chandra Rout wrote:<br>
                                    </span>
                                    <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span>
                                        Thank you  for the reply . I ran
                                        the following commands for the
                                        SOC pdos<br>
                                        x lapw1 -up -p<br>
                                        x lapw1 -dn -p<br>
                                        x lapwso -up -p<br>
                                        x lapw2 -qtl -up -p<br>
                                        x lapw2 -qtl -dn -p<br>
                                        x tetra -up -p<br>
                                        x tetra -dn -p<br>
                                        <br>
                                        But my confusion is how to set
                                        the 1/2,3/2,5/2 values for
                                        various<br>
                                        orbitals (S,P,D) of different
                                        atom.<br>
                                      </span> Can I run as
                                      *configure_int_lapw -b total 1
                                      tot,<br>
                                      s1/2,s-1/2,p1/2,p-1/2,p3/2,d5/2,d3/2
                                      *... manually . I did not find
                                      this<span><br>
                                        in UG.<br>
                                        <br>
                                        On Wed, Mar 2, 2016 at 2:24 PM,
                                        Peter Blaha<br>
                                      </span><span> <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank"></a><a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>
                                        <mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank"></a><a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>>>

                                        wrote:<br>
                                        <br>
                                            You have to use the    qtl
                                        program for that.<br>
                                        <br>
                                            Please read the UG how to
                                        set the input.<br>
                                        <br>
                                      </span>     And of course, you
                                      have to edit <a href="http://case.int" rel="noreferrer" target="_blank">case.int</a>
                                      <<a href="http://case.int" rel="noreferrer" target="_blank">http://case.int</a>>

                                      manually<span><br>
                                            and set the proper column
                                        values.<br>
                                        <br>
                                            On 03/02/2016 08:17 AM,
                                        Paresh Chandra Rout wrote:<br>
                                        <br>
                                                Dear all,<br>
                                                I want to calculate PDOS
                                        in SOC case . I do not know how
                                        to set<br>
                                                for the<br>
                                                various J-bands
                                        interactively like we are
                                        setting for the e-g<br>
                                                and t-2g bands<br>
                                                by running
                                        *configure_int_lapw -b *. I
                                        searched in UG but did<br>
                                                not find<br>
                                                there. Can anybody guide
                                        me how to set bands for SOC<br>
                                                interactively  ?<br>
                                                Any help would be highly
                                        appreciated.<br>
                                                w<br>
                                        <br>
                                                Kind Regards<br>
                                                Paresh Chandra Rout<br>
                                                Research Scolar<br>
                                                Indian Institute of
                                        Science education and Research
                                        Bhopal<br>
                                      </span></blockquote>
                                  </blockquote>
                                </div>
                              </div>
                            </div>
                          </div>
                        </blockquote>
                      </div>
                    </div>
                  </blockquote>
                </div>
              </div>
            </div>
          </blockquote>
        </div>
      </div>
    </blockquote>
  </div></div></div>

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