<div dir="auto"><div>Please use the computer above your eyes. You can think this through from what I said.<br><br><div data-smartmail="gmail_signature">---<br>Professor Laurence Marks (Laurie)<br>Walter P Murphy Professor Emeritus<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a><br>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Sep 12, 2023, 18:36 Burhan Ahmed <<a href="mailto:burhan.ahmed@aus.ac.in">burhan.ahmed@aus.ac.in</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="auto">What could be the possible solution?? Actually I export the structure from vasp file using vesta. </div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, 12 Sep, 2023, 3:02 pm Laurence Marks, <<a href="mailto:laurence.marks@gmail.com" target="_blank" rel="noreferrer">laurence.marks@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="auto">You mean 7&8, 9&10 etc. Remember that 0.0 and 1.0 are the same for fractional coordinates.<br><br><div data-smartmail="gmail_signature">--<br>Professor Laurence Marks (Laurie)<br>Walter P Murphy Professor Emeritus<br>Department of Materials Science and Engineering, Northwestern University<br><a href="http://www.numis.northwestern.edu" rel="noreferrer noreferrer" target="_blank">www.numis.northwestern.edu</a><br>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Sep 12, 2023, 16:39 Burhan Ahmed <<a href="mailto:burhan.ahmed@aus.ac.in" rel="noreferrer noreferrer" target="_blank">burhan.ahmed@aus.ac.in</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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Dear Peter sir, </div>
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When I upload my cif structure in wien2k,and run the x nn program, it shows that atoms 7 and 8 are sit at the same equivalent position. If I do the cif2struct then the struct file generated has the same position of atom 7 and 8 and also some other atoms acquire
the same position. <span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt">But in cif, when I check, the coordinates of atoms 6 and 7 are distinct. </span></div>
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<span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt">What could be the possible solution of it. </span></div>
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<span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt">NB: I tried with different conversion of format (using VESTA) but the error remains the same. </span></div>
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