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?
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.
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