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 <paul...@gmail.com
<mailto:paul...@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: rekha1997...@gmail.com <mailto:rekha1997...@gmail.com>
_______________________________________________
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Lorenzo Paulatto - Paris
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