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

[Hung Pham]

Sorry, there was a typo in the example script, it should be this:

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

Hung Pham

On Thu, Jul 16, 2020 at 12:12 PM Hung Pham <phamx494 at umn.edu> wrote:

> 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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>>
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
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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
>


-- 

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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