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-boun...@lists.quantum-espresso.org> 代表 elch...@auth.gr <elch...@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 elch...@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 elch...@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 >> elch...@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@lists.quantum-espresso.org >> https://lists.quantum-espresso.org/mailman/listinfo/users > > > > -- > Dr. Eleni Chatzikyriakou > Computational Physics lab > Aristotle University of Thessaloniki > elch...@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@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Eleni Chatzikyriakou Computational Physics lab Aristotle University of Thessaloniki elch...@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@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users