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Quantum Espresso-PP

by Arun Prasath
Tags: espressopp, quantum
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Arun Prasath
#1
Feb27-13, 03:40 AM
P: 15
What is the procedure to plot the band structure using PP directory in Quantum Espresso? Then what is the use of bands.x PWgui(Graphical User Interface)?
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Kholdstare
#2
Feb27-13, 09:38 AM
P: 390
Have you got any output file from Quantum Espresso after calculation which has raw calculation data? Probably, that files can be further used to calculate the bandstructure using as input to another executable. bands.x sounds some kind of GUI wrapper on a program which either calculates bandstructure or plots it.
Arun Prasath
#3
Feb27-13, 10:18 AM
P: 15
Yes I have got output for bands.in which is present in pw.x in PWgui. But when I tried to run bands.in using Bands.x it shows an error message. The message is "Selected file is not a bands.x formatted or contains severe syntax error". How to overcome this problem.

Kholdstare
#4
Feb27-13, 10:49 AM
P: 390
Quantum Espresso-PP

Does this bands.in script contains bandstructure calculation information? I guess not. In that case you might have to write separate input script like band_calculate.in and specify pw.x as the input data file for next calculation.


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