[Wien] cif2struct

[Burhan Ahmed]

Thanks a lot, I did the same thing to overcome the duplicate atoms.

On Tue, 12 Sep, 2023, 5:38 pm Igor I Mazin, <imazin2 at gmu.edu> wrote:

> 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
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