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I am currently using p4vasp for drawing DOS and band-structure plots, but it is not much handy in modifying the OUTPUTS. Could you please suggest any other good software or tools for that?

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Another option is Sumo, which is a Python toolkit for plotting and analysis of ab initio solid-state calculation data. It supports VASP, CASTEP and Questaal. Plotting is mostly done through a command-line interface. It can also generate the band paths in the first place. There is also support for plotting phonon bands generate with phononpy.

enter image description here

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    $\begingroup$ I have tried it now, and it is very awesome. Thank you very much ! $\endgroup$ – Chi Kou Sep 11 at 18:45
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Here is an excellent answer by Andrew on pre/post processing tools available for VASP. I will introduce another tool I have used for plotting bandstructure and DOS.

PyProcar is an open-source Python library providing a set of functions that manage data from the PROCAR file obtained with VASP calculations. It supports VASP, Elk, Quantum ESPRESSO and ABINIT.

PyProcar is capable of performing

  • plotting plain and spin/atom/orbital projected band structures and Fermi surfaces- both in 2D and 3D
  • Fermi velocity plots
  • unfolding bands of a super cell
  • comparing band structures from multiple DFT calculations
  • plotting partial density of states
  • generating a k-path for a given crystal structure.

Here is a Bandstructure with DOS plot made using PyPROCAR enter image description here

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    $\begingroup$ Really nice code. I didn't know about it. Thanks for sharing. Curious -- does it support that color map natively or did you do that yourself? It's beautiful! $\endgroup$ – Andrew Rosen Aug 14 at 15:10
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    $\begingroup$ The image is copied from pyProcar site itself! romerogroup.github.io/pyprocar/bandsdos.html $\endgroup$ – Thomas Aug 14 at 15:12
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    $\begingroup$ @AndrewRosen I think that's the jet color map. To put it mildly it has some problems one should be aware of before using it. Since this is a Python library it's also worth consulting Matplotlib's Choosing Colormaps documentation for other choices. $\endgroup$ – Anyon Aug 14 at 17:37
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    $\begingroup$ Yes it is jet, and I would not generally recommended it as a color map to use. But I was more impressed that it was easy to incorporate! A super simple one-liner to change to any color map. $\endgroup$ – Andrew Rosen Aug 14 at 20:47

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