My Community

Hello,
I would like to compute some HSE bandgaps and plot the bandstructures using VASP. And for that - I would like to use pymatgen to generate the vasp input sets. But I am kind of lost at which input sets should I use and which order? There are two HSE vasp input sets in pymatgen: MPHSERelaxSet and MPHSEBSSet. So, here is what I think I need to do. Let me know if I am incorrect:
1. Doing an HSE scf calculation: inputs have to be generated with MPHSERelaxSet and then running VASP.
2. Doing an HSE bandgap calculation: inputs have to be generated with MPHSEBSSet but from_previous_calc(directory path of step 1) method should be used with it so that it can find the calculation of step 1.
3. Running vasp in step 2.
4. Plotting bandstructure using pymatgen BSVasprun.
If this is not how the calculation should be run, I would really appreciate if you break down your advice in step by step.
Thanks in advance!
https://pymatgen.org/pymatgen.io.vasp.sets.html

Dear tanvir008 ,

We have tutorial pages about the band structure and band gap calculations. There you can take a
look on how this should be done.
On this page
wiki/index.php/Si_bandstructure
you will find a tutorial on how to compute a band structure for a silicone
crystal using the HSE functional.

For the band gap calculation I would like to refer you to this tutorial page
wiki/index.php/Bandgap_of_Si_using_diff ... HF_methods

The page even contains bash scripts to extract your band gap.

And last, for plotting the band structure I would recommend to use py4vasp which can be found in this link
py4vasp/latest/data/band/#py4vasp.data.Band.to_plotly

first generate an instance of calc with py4vasp
calc = Calculation.from_path("path_to_your_calculation")

and then follow the guidance in the link.
I hope this helps. If you have any further questions don't hesitate to ask.

All the best Jonathan