In Vesta, go to Edit -> Edit Data -> Structural parameters. Then in the right bottom click "Remove duplicate atoms". Then export again to cif. Then use cif2struct
However, I must agree with Laurence. This is a kind of problem you should be able to solve on your own, if you cannot, maybe you need to retake the condensed matter physics class. On 9/12/2023 06:31, Peter Blaha wrote: > The xyz2struct utility (see UG) can directly read poscar files. You must > have done something wrong in VESTA. > > Am 12.09.2023 um 11:36 schrieb Burhan Ahmed: >> What could be the possible solution?? Actually I export the structure >> from vasp file using vesta. >> >> On Tue, 12 Sep, 2023, 3:02 pm Laurence Marks, >> <laurence.ma...@gmail.com <mailto:laurence.ma...@gmail.com>> wrote: >> >> You mean 7&8, 9&10 etc. Remember that 0.0 and 1.0 are the same for >> fractional coordinates. >> >> -- >> Professor Laurence Marks (Laurie) >> Walter P Murphy Professor Emeritus >> Department of Materials Science and Engineering, Northwestern >> University >> >> http://www.numis.northwestern.edu/ <http://www.numis.northwestern.edu/> >> "Research is to see what everybody else has seen, and to think what >> nobody else has thought" Albert Szent-Györgyi >> >> On Tue, Sep 12, 2023, 16:39 Burhan Ahmed <burhan.ah...@aus.ac.in >> <mailto:burhan.ah...@aus.ac.in>> wrote: >> >> Dear Peter sir, >> 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. But in cif, when I check, >> the coordinates of atoms 6 and 7 are distinct. >> >> What could be the possible solution of it. >> >> NB: I tried with different conversion of format (using VESTA) >> but the error remains the same. >> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> <mailto:Wien@zeus.theochem.tuwien.ac.at> >> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> >> SEARCH the MAILING-LIST at: >> >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> >> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> <mailto:Wien@zeus.theochem.tuwien.ac.at> >> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> >> SEARCH the MAILING-LIST at: >> >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> >> >> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- Igor Mazin, Prof. of Advanced Studies Quantum Science and Engineering Center Department of Physics and Astronomy George Mason University phone 1-703-503-8152 (h) http://mason.gmu.edu/~imazin2 _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html