Zhenkun Yuan
Zhenkun Yuan
Not sure the reason to get bulk LOCPOT from unit cell. I mean a bulk supercell static calculation costs nothing, though calling it a bulk relax calculation is indeed strange....
Thanks a lot for clarifying. I am building a defect database, though it will not be large scale. I really like the "get_defect_entry", which combines different charge states of a...
I would also like to suggest the MP_id and formula_pretty can be added somewhere to facilitate database organization and query.
Hi @jmmshn Not sure there will be adding `atomic-site electrostatic potential ` to `get_defect_entry`? I did it locally.
> @yuan-gist Can you start a WIP PR for that? I think it will be really useful. Sure. Will be done by next week