3D band structure plot

[harkishan_dua]

1. How to generate 3D band structure using QuantumATK? For reference I am attaching one such plot.
2. How to plot atom wise contribution of phonon dos in qunatumATK? I have runned phonon dos and when I am visualizing it using VNL I am getting total phonondos only also I am not getting any setting option to change the plot.

[Troels-Markussen]

Hi,

1) We currently don't have a built-in analysis tool for visualizing 3D bandstructures. However, it is possibly to make your own plot using e.g. the Eigenvalues analysis object, which calculates the energy eigenvalues of a given configuration for a list of k-points. I have attached a script that calculates and plots the valence- and conduction band structure of graphene in a similar way as your attached plot. I hope you can use this as a starting point and modify it for your own applications.

2) We currently don't have an analysis object for calculating projected phonon density of states. However, I have previously shared a script that you can hopefully use. See the attachment here:
https://forum.quantumatk.com/index.php?topic=6427.msg27005#new

Regards,
Troels

[harkishan_dua]

Thank you for the reply. I have generated 3D band structure plot as per your suggestion.