[Wien] cif2struct

[Laurence Marks]

Please use the computer above your eyes. You can think this through from
what I said.

---
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, 18:36 Burhan Ahmed <burhan.ahmed at aus.ac.in> wrote:

> 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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