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

2019-06-04 Thread elchatz

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)
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)
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)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users


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

2019-05-02 Thread elchatz



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)
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)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users


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

2019-04-29 Thread elchatz

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)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users