[Wien] cif2struct

[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>
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
> 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> 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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