[Wien] cif2struct

[Igor I Mazin]

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.marks at gmail.com <mailto:laurence.marks at 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.ahmed at aus.ac.in
>>     <mailto:burhan.ahmed at 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.
>>
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--
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