<div dir="ltr">Dear Prof. Blaha,<div><br></div><div>                Thank you for your advice, Sir. It is running fine now.</div><div><br></div><div>with regards,</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, 14 May 2022 at 11:46, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.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>
    <p>This is a cif file from VESTA, which is always given in P1.</p>
    <p>x cif2struct</p>
    <p>x sgroup</p>
    <p>will setup the structure as needed. You do not need to change
      angles,... yourself.</p>
    <p>The resulting SG is C 2/m, a monoclinic C-centered structure.</p>
    <p><br>
    </p>
    <div>Am 13.05.2022 um 15:26 schrieb shamik
      chakrabarti:<br>
    </div>
    <blockquote type="cite">
      
      <div dir="ltr">Dear Wien2k users,
        <div><br>
        </div>
        <div>                            I want to simulate the
          properties of a structure which is attached herewith. It has a
          monoclinic lattice & I have tried to change Beta to Gamma,
          b to c & y to z. However, this shifting changes the
          structure totally & exhibits a different XRD pattern than
          experimental XRD. I want to make these changes as I want to
          run  <b>4D optimization</b> after volume optimization.  </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>
      <br>
      <fieldset></fieldset>
      <pre>_______________________________________________
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</pre>
    </blockquote>
    <pre cols="72">-- 
-----------------------------------------------------------------------
Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: <a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a>          
WWW:   <a href="http://www.imc.tuwien.ac.at" target="_blank">http://www.imc.tuwien.ac.at</a>      WIEN2k: <a href="http://www.wien2k.at" target="_blank">http://www.wien2k.at</a>
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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>