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

[Lorenzo Paulatto]

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