Alex Ganose
Alex Ganose
I agree with Adam, the script should ideally be code agnostic!
I think this could be achieved by easily by writing a wannier to pymatgen band structure parser. Ideally this would be implemented in pymatgen itself. I'll ask around to see...
As the orbital project band structure plots seem to be the most used feature of sumo, I'm happy to have a thread dedicated to them. Based on feedback from some...
An update on this: I just added parsing of the projected magnetisation from SOC calculations to pymatgen (materialsproject/pymatgen#2065), so spin projected band structures could be added to sumo relatively easily.
I think it might be nicer to just change the `plt` argument to `ax` as I feel that is more natural to work with. That said, to use the existing...
Yes I can implement this.
Just to say, tetrahedron integration is also good for metallic NSCF calculations. The two cases where ISMEAR = -5 should not be used are: - Metallic relaxations as it gives...
@shyuep Agree that for optimizations the default should be to use gaussian/Fermi broadening to be safe. For static/non-SCF calculations the two main benefits are: - Much nicer density of states...
Oh, I've just realized the default ISMEAR for MP relaxations is already -5, and I probably misread @shyuep's messages. I guess there are three options then: - Use ISMEAR =...
Agree with all of that. Especially using a negative value of EDIFFG, a tighter EDIFF, and repeated relaxations on volume change.