Extract data for band structure along with high-symmetry direction

pymatgen
1

Hi,

I am trying to extract the data for band structure (for example mp-361) using pymatgen. Generally this data is big if we extract it as an array for all high symmetry points. Is it possible to extract dispersion data only for M-G-R directions?

Thanks

Sandeep

2

Hi Sandeep,

Currently this is not possible, but it is in the type of feature we’re integrating into our next API. Please continue to ask for features if you think of more.

3

Dear Shyam,
Is it possible to extract the band structure data (such as EIGENVAL, DOSCAR, OUTCAR, vasprun.xml…) using API? However I calculated the band gap using relaxed structure from materials project but there is a difference in band gap value. Can you please tell me what is the reason?

Hope to get reply soon!

Thanks and regards
Sandeep