<div dir="ltr">Dear Xavier Sir,<br><div>                         </div><div>                       Please excuse me to resolve a confusion. I have not sent any mail to anybody's personal mail & has sent the mail only to the wien2k mailing list. Dr. Tran answers my query as he was the first one to answer my query through a mail sent to the mailing list only.</div><div><br></div><div>with regards,</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, 4 Jun 2020 at 11:15, shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com">shamik15041981@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Dear Xavier Sir,<div><br></div><div>                      Thank you so much for your suggestions. I will strictly follow it.</div><div><br></div><div>with kind regards,</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, 4 Jun 2020 at 03:39, Xavier Rocquefelte <<a href="mailto:xavier.rocquefelte@univ-rennes1.fr" target="_blank">xavier.rocquefelte@univ-rennes1.fr</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
  
    
  
  <div>
    <p>Here is a cif file. You can see that Sn is on a Wyckoff position
      4a, which means that you have 4 equivalent positions in the space
      group I 41/a m d. <br>
    </p>
    <p>In WIEN2k, it leads to a case.struct file having only 2
      equivalent positions, because only the positions in the primitive
      cell are shown in the case.struct file and here the cell is
      body-centered (I). <br>
    </p>
    <p><br>
    </p>
    <p>The fact that you have 4 equivalent position in the case.struct
      file you sent to the list is clearly an indication that the
      structure is not correct. <br>
    </p>
    <p>In addition, when starting a calculation you should first check
      the bond distances from the litterature, which is about 3.02
      angtström for Sn-Sn. More precisely one tin is surrounded by 4 tin
      atoms with the same Sn-Sn distance. <br>
    </p>
    <p><br>
    </p>
    <p>In the structure you sent to the list the Sn-Sn distances were
      2.2 angström!!! It is too small for such an element. It is why the
      geometry optimization goes wrong. Thus, the first thing to due
      before doing "run_lapw" is to check your data. To do so, you must
      check carefully:</p>
    <p><br>
    </p>
    <p>- case.outputnn --> bond distances and coordination</p>
    <p>- case.outputs  --> point group for each inequivalent atoms  <br>
    </p>
    <p>... <br>
    </p>
    <p><br>
    </p>
    <p>Regards</p>
    <p>Xavier<br>
    </p>
    <p><br>
    </p>
    <p><br>
    </p>
    <p><br>
    </p>
    <p><br>
    </p>
    <p><br>
    </p>
    <div>Le 03/06/2020 à 23:54, Xavier
      Rocquefelte a écrit :<br>
    </div>
    <blockquote type="cite">
      
      <p>Dear Fabien,</p>
      <p>I explained to Shamik that the structure he was using was not
        correct. </p>
      <p>I also sent cif and struct file. <br>
      </p>
      <p>See below a proper case.struct file. <br>
      </p>
      <p>Shamik could you please send email only to the wienlist to
        avoid multiple answers from the list and many people trying to
        help you without having all the details? <br>
      </p>
      <p><br>
      </p>
      <p>blebleble <br>
        B   LATTICE,NONEQUIV.ATOMS:  1 141 I41/amd <br>
        MODE OF CALC=RELA unit=bohr <br>
         11.019938 11.019938  6.011975 90.000000 90.000000 90.000000 <br>
        ATOM   1: X=0.50000000 Y=0.25000000 Z=0.12500000 <br>
                  MULT= 2          ISPLIT=-2 <br>
               1: X=0.00000000 Y=0.25000000 Z=0.37500000 <br>
        Sn1        NPT=  781  R0=.000010000 RMT= 2.50000     Z:  50. <br>
        LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000 <br>
                             0.0000000 1.0000000 0.0000000 <br>
                             0.0000000 0.0000000 1.0000000 <br>
          16      NUMBER OF SYMMETRY OPERATIONS <br>
         1 0 0 0.00000000 <br>
         0 1 0 0.00000000 <br>
         0 0 1 0.00000000 <br>
               1 <br>
        -1 0 0 0.50000000 <br>
         0-1 0 0.00000000 <br>
         0 0 1 0.50000000 <br>
               2 <br>
         0-1 0 0.25000000 <br>
         1 0 0 0.75000000 <br>
         0 0 1 0.25000000 <br>
               3 <br>
         0 1 0 0.25000000 <br>
        -1 0 0 0.25000000 <br>
         0 0 1 0.75000000 <br>
               4 <br>
        -1 0 0 0.50000000 <br>
         0 1 0 0.00000000 <br>
         0 0-1 0.50000000 <br>
               5 <br>
         1 0 0 0.00000000 <br>
         0-1 0 0.00000000 <br>
         0 0-1 0.00000000 <br>
               6 <br>
         0 1 0 0.25000000 <br>
         1 0 0 0.75000000 <br>
         0 0-1 0.25000000 <br>
               7 <br>
         0-1 0 0.25000000 <br>
        -1 0 0 0.25000000 <br>
         0 0-1 0.75000000 <br>
               8 <br>
        -1 0 0 0.00000000 <br>
         0-1 0 0.00000000 <br>
         0 0-1 0.00000000 <br>
               9 <br>
         1 0 0 0.50000000 <br>
         0 1 0 0.00000000 <br>
         0 0-1 0.50000000 <br>
              10 <br>
         0 1 0 0.75000000 <br>
        -1 0 0 0.25000000 <br>
         0 0-1 0.75000000 <br>
              11 <br>
         0-1 0 0.75000000 <br>
         1 0 0 0.75000000 <br>
         0 0-1 0.25000000 <br>
              12 <br>
         1 0 0 0.50000000 <br>
         0-1 0 0.00000000 <br>
         0 0 1 0.50000000 <br>
              13 <br>
        -1 0 0 0.00000000 <br>
         0 1 0 0.00000000 <br>
         0 0 1 0.00000000 <br>
              14 <br>
         0-1 0 0.75000000 <br>
        -1 0 0 0.25000000 <br>
         0 0 1 0.75000000 <br>
              15 <br>
         0 1 0 0.75000000 <br>
         1 0 0 0.75000000 <br>
         0 0 1 0.25000000 <br>
              16 </p>
      <p><br>
      </p>
      <p><br>
      </p>
      <p><br>
      </p>
      <p><br>
      </p>
      <div>Le 03/06/2020 à 21:38, Tran, Fabien a
        écrit :<br>
      </div>
      <blockquote type="cite">
        
        
        <p>Using a RKmax above 7 should not lead to completely wrong
          results. One important point is how the lattice constants a
          and c were varied. In a meaningful way?<br>
        </p>
        <p><br>
        </p>
        <div style="color:rgb(33,33,33)">
          <hr style="display:inline-block;width:98%">
          <div id="gmail-m_-2174146661861284145gmail-m_5149111432323633922divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b>
              Wien <a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank"><wien-bounces@zeus.theochem.tuwien.ac.at></a>
              on behalf of shamik chakrabarti <a href="mailto:shamik15041981@gmail.com" target="_blank"><shamik15041981@gmail.com></a><br>
              <b>Sent:</b> Wednesday, June 3, 2020 8:40 PM<br>
              <b>To:</b> A Mailing list for WIEN2k users<br>
              <b>Subject:</b> Re: [Wien] Structure optimization of Beta
              -Sn</font>
            <div> </div>
          </div>
          <div>
            <div dir="ltr">Dear Dr. Tran,
              <div><br>
              </div>
              <div>                  I have used both plain GGA &
                nlvdw independently & in both cases the results are
                same. I have used Rmr*Kmax=9 for nlvdw & 7 for GGA.
                Do you think moving to larger Rmt*Kmax may solve the
                problem? I am currently going through the literature you
                have sent..</div>
              <div><br>
              </div>
              <div>with regards,</div>
            </div>
            <br>
            <div class="gmail_quote">
              <div dir="ltr" class="gmail_attr">On Wed, 3 Jun 2020 at
                23:53, Tran, Fabien <<a href="mailto:fabien.tran@tuwien.ac.at" target="_blank">fabien.tran@tuwien.ac.at</a>>
                wrote:<br>
              </div>
              <blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
                <div dir="ltr" style="font-size:12pt;color:rgb(0,0,0);background-color:rgb(255,255,255);font-family:Calibri,Arial,Helvetica,sans-serif">
                  <p>At first sight you struct file seems ok, but this
                    is difficult to help you without more details. For
                    instance: Which functional have you used? Are you
                    keeping the c/a ratio fixed? <span style="font-size:12pt">Have you looked into
                      the literature:</span></p>
                  <p><a href="https://aip.scitation.org/doi/abs/10.1063/1.4948434" target="_blank">https://aip.scitation.org/doi/abs/10.1063/1.4948434</a><br>
                  </p>
                  <p><br>
                  </p>
                  <div style="color:rgb(33,33,33)">
                    <hr style="display:inline-block;width:98%">
                    <div id="gmail-m_-2174146661861284145gmail-m_5149111432323633922gmail-m_2231242199191020806divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b>
                        Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>>
                        on behalf of shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a>><br>
                        <b>Sent:</b> Wednesday, June 3, 2020 8:06 PM<br>
                        <b>To:</b> A Mailing list for WIEN2k users<br>
                        <b>Subject:</b> [Wien] Structure optimization of
                        Beta -Sn</font>
                      <div> </div>
                    </div>
                    <div>
                      <div dir="ltr">Dear wien2k users,
                        <div><br>
                        </div>
                        <div>                                 I am
                          trying to optimize the structure of Beta - Sn.
                          However, even after 20% increment of the
                          volume there is no sign of energy minima. I am
                          attaching the struct file herewith this mail
                          for your consideration. </div>
                        <div><br>
                        </div>
                        <div>Looking forward to hearing from you.</div>
                        <div><br>
                        </div>
                        <div>with regards, <br clear="all">
                          <div><br>
                          </div>
                          -- <br>
                          <div dir="ltr">
                            <div dir="ltr">
                              <div>
                                <div dir="ltr">
                                  <div dir="ltr">
                                    <div dir="ltr">
                                      <div dir="ltr">
                                        <div style="font-size:small">Dr.
                                          Shamik Chakrabarti</div>
                                        <div style="font-size:small">Research
                                          Fellow </div>
                                        <div style="font-size:small">Department
                                          of Physics</div>
                                        <div style="font-size:small">Indian
                                          Institute of Technology Patna</div>
                                        <div style="font-size:small">Bihta-801103</div>
                                        <div style="font-size:small">Patna</div>
                                        <div style="font-size:small">Bihar,
                                          India</div>
                                      </div>
                                    </div>
                                  </div>
                                </div>
                              </div>
                            </div>
                          </div>
                        </div>
                      </div>
                    </div>
                  </div>
                </div>
                _______________________________________________<br>
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              </blockquote>
            </div>
            <br clear="all">
            <div><br>
            </div>
            -- <br>
            <div dir="ltr">
              <div dir="ltr">
                <div>
                  <div dir="ltr">
                    <div dir="ltr">
                      <div dir="ltr">
                        <div dir="ltr">
                          <div style="font-size:small">Dr. Shamik
                            Chakrabarti</div>
                          <div style="font-size:small">Research Fellow </div>
                          <div style="font-size:small">Department of
                            Physics</div>
                          <div style="font-size:small">Indian Institute
                            of Technology Patna</div>
                          <div style="font-size:small">Bihta-801103</div>
                          <div style="font-size:small">Patna</div>
                          <div style="font-size:small">Bihar, India</div>
                        </div>
                      </div>
                    </div>
                  </div>
                </div>
              </div>
            </div>
          </div>
        </div>
        <br>
        <fieldset></fieldset>
        <pre>_______________________________________________
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</pre>
      </blockquote>
      <pre cols="72">-- 
------------------------
Institut des Sciences Chimiques de Rennes (ISCR)
Univ Rennes - CNRS - UMR6226, France
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      <br>
      <fieldset></fieldset>
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</pre>
    </blockquote>
    <pre cols="72">-- 
------------------------
Institut des Sciences Chimiques de Rennes (ISCR)
Univ Rennes - CNRS - UMR6226, France
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:small">Dr. Shamik Chakrabarti</div><div style="font-size:small">Research Fellow </div><div style="font-size:small">Department of Physics</div><div style="font-size:small">Indian Institute of Technology Patna</div><div style="font-size:small">Bihta-801103</div><div style="font-size:small">Patna</div><div style="font-size:small">Bihar, India</div></div></div></div></div></div></div></div>
</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:small">Dr. Shamik Chakrabarti</div><div style="font-size:small">Research Fellow </div><div style="font-size:small">Department of Physics</div><div style="font-size:small">Indian Institute of Technology Patna</div><div style="font-size:small">Bihta-801103</div><div style="font-size:small">Patna</div><div style="font-size:small">Bihar, India</div></div></div></div></div></div></div></div>