[QE-users] Need a script that can convert primitive cell file file using conventional cell cif file

[Yuvam Bhateja]

Hello Rekha

You can check out "Material Project".
It's a database where researchers share their findings and results of
several different types of materials and of different applications.

Every compound is available in primitive, conventional, computed and
symmetric unit cell, etc.
Hope you find this useful.

Regards
Yuvam Bhateja

On Thu, 16 Jul 2020, 7:40 pm rekha sharma, <rekha1997jpr at gmail.com> wrote:

> Dear Expert Users,
>
> It is possible that this question has been answered many times before but
> I could not find it on the forum.
>
> I have few complex structures and it is not possible to handle on my
> system in the conventional form.
>
> Can you please advise any tool that can help me to convert a conventional
> cell cif file to a primitive cell file?
>
> I have tried with VEST (niggli cell reduction) but it does not work for
> me.
>
> Thank you very much.
> Rekha
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