Plotting Band Structures w/ Quantum Espresso-PP & PWgui

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  • Thread starter Thread starter Arun Prasath
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Discussion Overview

The discussion revolves around the procedure for plotting band structures using Quantum Espresso, specifically focusing on the PP directory and the bands.x executable within the PWgui interface. Participants explore the necessary input files and the potential errors encountered during the process.

Discussion Character

  • Technical explanation, Debate/contested, Experimental/applied

Main Points Raised

  • One participant inquires about the procedure for plotting band structures using the PP directory in Quantum Espresso and the role of bands.x in PWgui.
  • Another participant suggests that output files from Quantum Espresso may contain raw data that can be used for band structure calculations with other executables, indicating that bands.x might be a GUI wrapper for such functions.
  • A participant reports receiving an error message when attempting to run bands.in with bands.x, questioning the format and syntax of the input file.
  • Another participant questions whether the bands.in script contains the necessary information for band structure calculations, proposing that a separate input script may be required to specify pw.x as the input data file.

Areas of Agreement / Disagreement

Participants express uncertainty regarding the contents and requirements of the bands.in script, with differing views on whether it is sufficient for band structure calculations. The discussion remains unresolved with multiple competing perspectives on the correct approach.

Contextual Notes

There are limitations regarding the assumptions about the input file formats and the specific requirements for running bands.x, which are not fully clarified in the discussion.

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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