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

[Hung Pham]

Hello Rekha,

Spglib library <https://spglib.github.io/spglib/index.html> is doing what
you are looking for. Spglib has a python interface and can be easily
installed via Pip or conda..
But you need to make a cell tuple (from CIF) which contains the lattice
information, this requires some minimal Python programming.
My MCU <https://github.com/hungpham2017/mcu/tree/dev> project supports CIF
file as well as the QE output files and it has cell analysis functions
using spglib. Within a few lines of code, you can get what you want in the
desired format. For example, in a Python interpreter or script:

import mcu
work = mcu.CELL(cif='conventional.cif')
primitive = work.to_prim_cell()
work.write_cif(prim_cell, filename='primitive')

If you are interested in this, I can assist further.
Hung Pham


On Thu, Jul 16, 2020 at 11:57 AM rekha sharma <rekha1997jpr at gmail.com>
wrote:

> 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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> _______________________________________________
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-- 

Hung Q. Pham
Gagliardi Group
Office: Smith 101
Email: phamx494 at umn.edu
Personal page: hungpham2017.github.io
Department of Chemistry
University of Minnesota - Twin Cities, Minneapolis, MN 55455
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