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

[Lorenzo Paulatto]

Hello,
as far as I know, cif2cell produces the primitive cell by default if it 
can find it, apparently in this case it cannot. Anyway, you can always 
do it by hand, it is a bit boring but in the worst case it will only 
take a few hours.

cheers

On 7/17/20 4:04 PM, rekha sharma wrote:
> 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 
> <mailto: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 <mailto:rekha1997jpr at gmail.com>
> 
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-- 
Lorenzo Paulatto - Paris