[QE-users] 回复: Format of filp output file in bands.x

[Zhou Jianqiang]

This might help for building up supercells:
https://burai.readthedocs.io/en/latest/
BURAI ― BURAI 1.3 documentation<https://burai.readthedocs.io/en/latest/>
This system is developed as JavaFX application, and requires Java Runtime Environment (JRE).
burai.readthedocs.io


--------------------------------------------------------------------------------------------------
Jianqiang (Sky) ZHOU
European Theoretical Spectroscopy Facility
Institut des NanoSciences de Paris (INSP)
Sorbonne Université - Case 840 - 4 place Jussieu
Barre 2232, étage 2, pièce 11
75005 PARIS
http://etsf.polytechnique.fr/People/Sky<https://theory.polytechnique.fr/squirrelmail/src/compose.php?send_to=gaelle.bruant%40polytechnique.edu>
tel : +33 (0)1 69 33 44 85
________________________________
发件人: users <users-bounces at lists.quantum-espresso.org> 代表 elchatz at auth.gr <elchatz at auth.gr>
发送时间: 2019年6月4日 7:44
收件人: Quantum Espresso users Forum
主题: Re: [QE-users] Format of filp output file in bands.x

Hello all,


I have managed to make a script that takes out the results after going
through the source code, however, I see now that for each k-point the
occupied bands may differ and this complicates things a bit for me. Is
there any other way to make a plot of the momentum matrix elements in
QE??


Regards,

Eleni







Quoting elchatz at auth.gr:

> So, I've managed to bring the file into the format:
>
> kx  ky  kz  20(??) 1(??) and the rest of the columns.
>
> My bands are 64, the columns are 2642. My k-points are 225.
>
>
> Any clues???
>
> Thank you.
>
> Eleni
>
>
>
>
>
> Quoting elchatz at auth.gr:
>
>> Hello everyone,
>>
>> Is there a guide on the format of the filp file in the bands.x
>> calculation for me to parse it?
>>
>>
>> Regards,
>>
>> Eleni
>>
>>
>> --
>> Dr. Eleni Chatzikyriakou
>> Computational Physics lab
>> Aristotle University of Thessaloniki
>> elchatz at auth.gr - tel:+30 2310 998109
>>
>> _______________________________________________
>> Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso<http://www.max-centre.eu/quantum-espresso>)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
> --
> Dr. Eleni Chatzikyriakou
> Computational Physics lab
> Aristotle University of Thessaloniki
> elchatz at auth.gr - tel:+30 2310 998109
>
> _______________________________________________
> Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso<http://www.max-centre.eu/quantum-espresso>)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users



--
Dr. Eleni Chatzikyriakou
Computational Physics lab
Aristotle University of Thessaloniki
elchatz at auth.gr - tel:+30 2310 998109

_______________________________________________
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