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

[rekha sharma]

Thank you very much sir,

My materials are very new and not available in any database.

On Thu, Jul 16, 2020, 22:24 Yuvam Bhateja <yuvamb16 at gmail.com> wrote:

> 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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