<div dir="ltr">Dear Prof. Gavin,<div><br></div><div>                    Thank you so much. I got the details.</div><div><br></div><div>with regards,</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, 12 Jul 2022 at 17:58, Gavin Abo <<a href="mailto:gabo13279@gmail.com">gabo13279@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>
    <p>Using the cif you sent, I get the following:<br>
    </p>
    <p>username@computername:~/wiendata/Li3Ni2SbO6$ ls<br>
      Li3Ni2SbO6.cif<br>
      username@computername:~/wiendata/Li3Ni2SbO6$ grep space_group
      *.cif<br>
      _space_group_name_H-M_alt              '<font color="#ff0000">A
        2/m</font>'<br>
      _space_group_IT_number                 12<br>
      _space_group_symop_operation_xyz<br>
      username@computername:~/wiendata/Li3Ni2SbO6$ x cif2struct<br>
       F �?UUUUUU�?<br>
      0.004u 0.004s 0:00.00 0.0%    0+0k 0+48io 0pf+0w<br>
      username@computername:~/wiendata/Li3Ni2SbO6$ x sgroup<br>
      error: gamma = 109.716000  and not equal 90. Exiting now.<br>
      error: gamma = 109.716000  and not equal 90. Exiting now.<br>
      diff: Li3Ni2SbO6.outputsgroup: No such file or directory<br>
      diff: Li3Ni2SbO6.outputsgroup1: No such file or directory<br>
      error: gamma = 109.716000  and not equal 90. Exiting now.<br>
      0.000u 0.002s 0:00.00 0.0%    0+0k 0+0io 0pf+0w<br>
      error: command   /home/username/WIEN2k/sgroup -wi
      Li3Ni2SbO6.struct -wo Li3Ni2SbO6.struct_sgroup  -set-TOL=0.00001  
      failed<br>
    </p>
    <p>Now, if I open Li3Ni2SbO6.cif in VESTA [1], click Edit -> Edit
      data -> Unit Cell.  I see that the cif file is in the <font color="#ff0000">A 2/m</font> (Unique axis c) setting, which is
      the wrong setting for WIEN2k.  I select the <font color="#0000ff">B
        2/m <font color="#000000">(Unique axis c)</font></font>, click
      OK, click File -> Export Data, and Save the new cif file.<br>
    </p>
    <p>Then, when I rerun with the new cif file, I get the following:</p>
    <p>username@computername:~/wiendata/Li3Ni2SbO6$ ls<br>
      Li3Ni2SbO6.cif<br>
      username@computername:~/wiendata/Li3Ni2SbO6$ grep space_group
      *.cif<br>
      _space_group_name_H-M_alt              '<font color="#0000ff">B
        2/m</font>'<br>
      _space_group_IT_number                 12<br>
      _space_group_symop_operation_xyz<br>
      <br>
      username@computername:~/wiendata/Li3Ni2SbO6$ x cif2struct<br>
       F UUUUUU�?<br>
      0.003u 0.007s 0:00.01 0.0%    0+0k 0+48io 0pf+0w<br>
      username@computername:~/wiendata/Li3Ni2SbO6$ x sgroup<br>
      0.000u 0.004s 0:00.00 0.0%    0+0k 0+8io 0pf+0w<br>
      username@computername:~/wiendata/Li3Ni2SbO6$ grep "space group"
      *.outputsgroup<br>
      Number and name of space group: 12 (C 2/m) [unique axis c] cell
      choice 2<br>
    </p>
    <p>As seen, above WIEN2k then correctly detects the <font color="#0000ff">B 2/m</font> (or B 112/m [2]) setting also known
      as "12 (C 2/m) [unique axis c] cell choice 2".<br>
    </p>
    [1] <a href="https://jp-minerals.org/vesta/en/download.html" target="_blank">https://jp-minerals.org/vesta/en/download.html</a><br>
    [2]
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08153.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08153.html</a><br>
    <p>Kind Regards,</p>
    Gavin<br>
    WIEN2k user<br>
    <div><br>
    </div>
    <div>On 7/12/2022 4:05 AM, shamik
      chakrabarti wrote:<br>
    </div>
    <blockquote type="cite">
      
      <div dir="ltr">
        <div>Dear Wien2k users,</div>
        <div><br>
        </div>
        <div>                 I want to start simulation on a structure
          whose cif file is attached herewith this mail. After structgen
          I am getting the error "incorrect space group symbol".</div>
        <div><br>
        </div>
        <div>Kindly advice.</div>
        <div><br>
        </div>
        <div>with regards, <br>
        </div>
        <br>
        -- <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>
  </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>