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This might help for building up supercells:</div>
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<a target="_blank" id="LPUrlAnchor627884" href="https://burai.readthedocs.io/en/latest/" style="text-decoration: none; color: var(--themePrimary);">BURAI — BURAI 1.3 documentation</a></div>
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This system is developed as JavaFX application, and requires Java Runtime Environment (JRE).</div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>发件人:</b> users <users-bounces@lists.quantum-espresso.org> 代表 elchatz@auth.gr <elchatz@auth.gr><br>
<b>发送时间:</b> 2019年6月4日 7:44<br>
<b>收件人:</b> Quantum Espresso users Forum<br>
<b>主题:</b> Re: [QE-users] Format of filp output file in bands.x</font>
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<div class="BodyFragment"><font size="2"><span style="font-size:11pt;">
<div class="PlainText">Hello all,<br>
<br>
<br>
I have managed to make a script that takes out the results after going <br>
through the source code, however, I see now that for each k-point the <br>
occupied bands may differ and this complicates things a bit for me. Is <br>
there any other way to make a plot of the momentum matrix elements in <br>
QE??<br>
<br>
<br>
Regards,<br>
<br>
Eleni<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
Quoting elchatz@auth.gr:<br>
<br>
> So, I've managed to bring the file into the format:<br>
><br>
> kx ky kz 20(??) 1(??) and the rest of the columns.<br>
><br>
> My bands are 64, the columns are 2642. My k-points are 225.<br>
><br>
><br>
> Any clues???<br>
><br>
> Thank you.<br>
><br>
> Eleni<br>
><br>
><br>
><br>
><br>
><br>
> Quoting elchatz@auth.gr:<br>
><br>
>> Hello everyone,<br>
>><br>
>> Is there a guide on the format of the filp file in the bands.x <br>
>> calculation for me to parse it?<br>
>><br>
>><br>
>> Regards,<br>
>><br>
>> Eleni<br>
>><br>
>><br>
>> -- <br>
>> Dr. Eleni Chatzikyriakou<br>
>> Computational Physics lab<br>
>> Aristotle University of Thessaloniki<br>
>> elchatz@auth.gr - tel:+30 2310 998109<br>
>><br>
>> _______________________________________________<br>
>> Quantum Espresso is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso">www.max-centre.eu/quantum-espresso</a>)<br>
>> users mailing list users@lists.quantum-espresso.org<br>
>> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
><br>
><br>
><br>
> -- <br>
> Dr. Eleni Chatzikyriakou<br>
> Computational Physics lab<br>
> Aristotle University of Thessaloniki<br>
> elchatz@auth.gr - tel:+30 2310 998109<br>
><br>
> _______________________________________________<br>
> Quantum Espresso is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso">www.max-centre.eu/quantum-espresso</a>)<br>
> users mailing list users@lists.quantum-espresso.org<br>
> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
<br>
<br>
<br>
-- <br>
Dr. Eleni Chatzikyriakou<br>
Computational Physics lab<br>
Aristotle University of Thessaloniki<br>
elchatz@auth.gr - tel:+30 2310 998109<br>
<br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso">www.max-centre.eu/quantum-espresso</a>)<br>
users mailing list users@lists.quantum-espresso.org<br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
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