Matthew Kuner

Seems like there might be more issues with the tensor rotations, as per my #3059

@computron @utf Does Atomate _**1**_'s VASP elastic constant workflow _always_ output a `transformations.json` file? Moreover, are there any cases where the VASP elastic constant workflow in Atomate _**1**_ would create...

What should the new logic be for setting ISMEAR/SIGMA/KPOINTS? @esoteric-ephemera Maybe something like this? ```py if self.bandgap == None: self._config_dict["INCAR"].update({"ISMEAR": 0, "SIGMA": 0.05}) self._config_dict["KPOINTS"]["reciprocal_density"] = 200 #kpoint density for metals...

I agree w/ changing existing sets. Otherwise we would have >10 different versions of MPRelaxSet

> So the assumptions are (a) we do not know whether it is a metal or not Couldn't we just use ISMEAR = 0, SIGMA = 0.05, and a higher...

> @matthewkuner Also, re the recommendations on ISMEAR, I think it should be clarified that you are recommending -5 based on mostly the discrepancy in band gaps? I completely agree...

I agree with setting `EDIFF = min(1e-4, NSITES * EDIFF_PER_ATOM)` EDIT: I am now unsure as of Oct 26, 2023)

@rkingsbury regarding EDIFFG in the R2SCAN input set-- how was the value of 0.02 chosen? In your paper "Performance comparison of r2SCAN and SCAN metaGGA density functionals for solid materials...

@mkhorton just a follow-up ping for the above comment

> Per @shyuep's and @Andrew-S-Rosen's comments on EDIFF: we could do an initial coarse relax with EDIFF_PER_ATOM set, and a final tighter relax with EDIFF set. To balance this for...