Plotting Band Structures w/ Quantum Espresso-PP & PWgui

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The discussion focuses on the procedure for plotting band structures using Quantum Espresso, specifically through the PP directory and the bands.x tool in PWgui. Users seek clarification on the output files generated by Quantum Espresso and their applicability for band structure calculations. An error encountered when running bands.in with bands.x indicates that the file may not be correctly formatted for band structure analysis. To resolve this, it is suggested to create a separate input script, such as band_calculate.in, that specifies pw.x as the input data file. Proper formatting and input specifications are crucial for successful band structure plotting in Quantum Espresso.
Arun Prasath
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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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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.
 
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.
 
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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