Discussion: sigma value in NSCF calculation

[Andrew-S-Rosen]

I want to open up a discussion here.

In the NonSCFSetGenerator, the following logic is applied:

https://github.com/materialsproject/atomate2/blob/22b2fa0f7152aa7716906da4cf08672b8960d45d/src/atomate2/vasp/sets/core.py#L305-L310

For metals, does it make sense to be using SIGMA = 0.2 in combination with ISMEAR = 0? My understanding is that if you're using ISMEAR =0, one should really be using a small SIGMA (e.g. <= 0.05). Should this be SIGMA = 0.2 and ISMEAR = 1 for metals vs. SIGMA = 0.01 and ISMEAR = 0 for non-metals?

I am confident that @utf has opinions on this.