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

[rekha sharma]

Dear Prof. Lorenzo
cif2cell seems to be easy to use.
I have downloaded the Cs2AgAuBr6 from materials project (cif file is
attached herewith) but I do not find the primitive cell from it.
I used as
cif2cell Cs2AgAuBr6-conv.cif

I am getting 40 atoms as is in conventional one.

Could you tell me how to convert the attached cif file to a primitive one
using cif2cell?

Thank you very much.
Rekha

On Fri, Jul 17, 2020 at 4:31 PM Lorenzo Paulatto <paulatz at gmail.com> wrote:

> I normally use cif2cell¹, it can produce conventional or primitive cell
> from a cif file. The I usually convert the Cartesian cell axes to ibrav
> using scan_ibrav.x (PW/tools), or by hand if it is easy
>
> hth
>
>
> [1]Comput. Phys. Commun. 182, 1183 (2011)
>
> On 7/16/20 4:10 PM, rekha sharma 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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>
> --
> Lorenzo Paulatto - Paris
> _______________________________________________
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-- 




Best wishes

Ms. Rekha
Teaching Assistant,
Department of Physics
RK college, Jaipur, India
Mob.: +11 90-95 790 71 697
Email: rekha1997jpr at gmail.com
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