<div dir="auto">Thanks a lot, I did the same thing to overcome the duplicate atoms. </div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, 12 Sep, 2023, 5:38 pm Igor I Mazin, <<a href="mailto:imazin2@gmu.edu">imazin2@gmu.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">In Vesta, go to Edit -> Edit Data -> Structural parameters. Then in the<br>
right bottom click "Remove duplicate atoms". Then export again to cif.<br>
Then use cif2struct<br>
<br>
However, I must agree with Laurence. This is a kind of problem you<br>
should be able to solve on your own, if you cannot, maybe you need to<br>
retake the condensed matter physics class.<br>
<br>
On 9/12/2023 06:31, Peter Blaha wrote:<br>
> The xyz2struct utility (see UG) can directly read poscar files. You must<br>
> have done something wrong in VESTA.<br>
><br>
> Am 12.09.2023 um 11:36 schrieb Burhan Ahmed:<br>
>> What could be the possible solution?? Actually I export the structure<br>
>> from vasp file using vesta.<br>
>><br>
>> On Tue, 12 Sep, 2023, 3:02 pm Laurence Marks,<br>
>> <<a href="mailto:laurence.marks@gmail.com" target="_blank" rel="noreferrer">laurence.marks@gmail.com</a> <mailto:<a href="mailto:laurence.marks@gmail.com" target="_blank" rel="noreferrer">laurence.marks@gmail.com</a>>> wrote:<br>
>><br>
>> You mean 7&8, 9&10 etc. Remember that 0.0 and 1.0 are the same for<br>
>> fractional coordinates.<br>
>><br>
>> --<br>
>> Professor Laurence Marks (Laurie)<br>
>> Walter P Murphy Professor Emeritus<br>
>> Department of Materials Science and Engineering, Northwestern<br>
>> University<br>
>><br>
>> <a href="http://www.numis.northwestern.edu/" rel="noreferrer noreferrer" target="_blank">http://www.numis.northwestern.edu/</a> <<a href="http://www.numis.northwestern.edu/" rel="noreferrer noreferrer" target="_blank">http://www.numis.northwestern.edu/</a>><br>
>> "Research is to see what everybody else has seen, and to think what<br>
>> nobody else has thought" Albert Szent-Györgyi<br>
>><br>
>> On Tue, Sep 12, 2023, 16:39 Burhan Ahmed <<a href="mailto:burhan.ahmed@aus.ac.in" target="_blank" rel="noreferrer">burhan.ahmed@aus.ac.in</a><br>
>> <mailto:<a href="mailto:burhan.ahmed@aus.ac.in" target="_blank" rel="noreferrer">burhan.ahmed@aus.ac.in</a>>> wrote:<br>
>><br>
>> Dear Peter sir,<br>
>> When I upload my cif structure in wien2k,and run the x nn<br>
>> program, it shows that atoms 7 and 8 are sit at the same<br>
>> equivalent position. If I do the cif2struct then the struct file<br>
>> generated has the same position of atom 7 and 8 and also some<br>
>> other atoms acquire the same position. But in cif, when I check,<br>
>> the coordinates of atoms 6 and 7 are distinct.<br>
>><br>
>> What could be the possible solution of it.<br>
>><br>
>> NB: I tried with different conversion of format (using VESTA)<br>
>> but the error remains the same.<br>
>><br>
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<br>
--<br>
Igor Mazin, Prof. of Advanced Studies<br>
Quantum Science and Engineering Center<br>
Department of Physics and Astronomy<br>
George Mason University<br>
phone 1-703-503-8152 (h)<br>
<a href="http://mason.gmu.edu/~imazin2" rel="noreferrer noreferrer" target="_blank">http://mason.gmu.edu/~imazin2</a><br>
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</blockquote></div>