[Wien] cif2struct

[Peter Blaha]

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
>     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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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
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