Plotting Band Structures w/ Quantum Espresso-PP & PWgui

  • Thread starter Arun Prasath
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In summary, the conversation discusses the procedure for plotting a band structure using PP directory in Quantum Espresso. It also mentions the use of bands.x PWgui as a GUI wrapper for calculating or plotting the band structure. The individual has encountered an error when trying to run the bands.in script using bands.x and suggests using a separate input script for band structure calculation.
  • #1
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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  • #2
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.
 
  • #3
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.
 
  • #4
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.
 

1. What is Quantum Espresso-PP?

Quantum Espresso-PP (QE-PP) is a widely-used software package for performing electronic structure calculations and simulating the properties of materials at the atomic scale. It is based on the density functional theory (DFT) and allows for the calculation of band structures, density of states, and other important properties of materials.

2. What is PWgui?

PWgui is a graphical user interface (GUI) for QE-PP that makes it easier to set up and run calculations. It allows users to input parameters, visualize results, and monitor the progress of their calculations in a more user-friendly way compared to using the command line interface.

3. How do I plot band structures using QE-PP and PWgui?

To plot band structures using QE-PP and PWgui, you will need to first set up your calculation in PWgui by inputting the necessary parameters and selecting the appropriate file formats. Once the calculation is run, you can then use the built-in plotting tools in PWgui to visualize the band structure results.

4. Can I customize the band structure plot in PWgui?

Yes, PWgui allows for customization of the band structure plot. You can change the color scheme, add labels and legends, adjust the energy range and scale, and more. These options can be found in the "Plot" menu in PWgui.

5. What are some common challenges when plotting band structures with QE-PP and PWgui?

Some common challenges when plotting band structures with QE-PP and PWgui include correctly setting up the calculation parameters, ensuring convergence of the calculation, and interpreting the results. It is important to carefully select the k-point grid and energy cut-off values to ensure accurate results. Additionally, understanding the band structure plot and how to interpret it can be challenging for beginners.

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