<div dir="ltr">Dear Gavin,<div><br></div><div>                Thanks a lot!. Our problem is solved & the calculation is running fine.</div><div><br></div><div>with regards,</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, 24 Jan 2020 at 17:52, 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:1px solid rgb(204,204,204);padding-left:1ex">
  
    
  
  <div>
    <p>Look at your "SnS2_Vopt_GGA_initial.struct" file (with text
      editor [1]).</p>
    <p>I see:</p>
    <p>...</p>
    <p>H   LATTICE,NONEQUIV.ATOMS:  2164_P-3m1 <br>
    </p>
    <p>...<br>
    </p>
    <p>ATOM  -2: <font color="#ff0000">X=0.33330000 Y=0.66670000</font>
      Z=0.23026000 <br>
    </p>
    <p>...<br>
    </p>
    <p>Refer to the previous mailing list post last week and links
      herein [2] about why 0.33330000 and 0.66670000 cannot be used for
      1/3 (e.g., needs to be 0.33333333) and 2/3, respectively.  <br>
    </p>
    [1] <a href="https://en.wikipedia.org/wiki/List_of_text_editors" target="_blank">https://en.wikipedia.org/wiki/List_of_text_editors</a><br>
    [2]
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19486.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19486.html</a><br>
    <div><br>
    </div>
    <div>On 1/24/2020 4:54 AM, shamik
      chakrabarti wrote:<br>
    </div>
    <blockquote type="cite">
      
      <div dir="ltr">Dear Wien2k users,
        <div>                                We are trying to simulate
          the properties of SnS2. We have created a struct file from cif
          file of SnS2 and then have modified the structure according to
          rietveld refinement. However we are getting error "plane wave
          exhausted" due to the wrong struct file created during
          initialization. I am sending both the cif file and the
          modified struct files herewith this mail for your reference. </div>
        <div><br>
        </div>
        <div>We are getting this wrong struct file during "save
          structure".</div>
        <div><br>
        </div>
        <div>Please convey us what we are supposed to do. Thanks in
          advance.</div>
        <div><br>
        </div>
        <div>with regards,</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>
    </blockquote>
    <blockquote type="cite"></blockquote>
  </div>

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</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>