Parameters and Convergence

Parameter and convergence details for r2SCAN calculations run by the Materials Project

Calculation Parameters

We use the projector-augmented wave (PAW) or modeling core electrons with an energy cutoff of 680 eV. K-point grids were generated automatically by VASP using KSPACING values ranging from 0.22/Å to 0.44/Å. Specifically, the Monkhorst-Pack method is used for grid generation (with $\Gamma$-centered for hexagonal cells), and the tetrahedron method is used to perform the k-point integrations. These were determined from the GGA-estimated bandgap of each material based on the work by Wisesa et al. [1]. More details regarding the calculation method can be found in ref [2]; however, the Materials Project has updated many parameters as documented throughout the Methodology sections. The most up-to-date input sets can be found here.

Convergence

Plane-wave energy cutoff and k-point density settings were selected such that formation energies converged within approximately 1 meV/atom for a benchmark set of 21 materials and were selected to be conservatively high [2]:

Formula	Spacegroup	Materials Project ID
AlN	P63mc	mp-661
Al2O3	R3c	mp-1143
BN	P63/mmc	mp-984
BaBeSiO4	Cm	mp-550751
CeO2	Fm3m	mp-20194
CaF2	Fm3m	mp-2741
EuO	Fm3m	mp-21394
FeP	Pnma	mp-1005
FeS	P4/nmm	mp-505531
GaAs	F43m	mp-2534
InSb	F43m	mp-20012
LiH	Fm3m	mp-23703
LiF	Fm3m	mp-1138
LiCl	P63mc	mp-1185319
Li2O	Fm3m	mp-1960
LiN	I4m2	mp-1059612
MoS2	P3m1	mp-1027525
NaI	Fm3m	mp-23268
SrI2	Pnma	mp-568284
TiO2	C2/m	mp-554278
VO2	P21/c	mp-1102963

References

[1] P. Wisesa, K. A. McGill, and T. Mueller, Efficient generation of generalized Monkhorst-Pack grids through the use of informatics, Phys. Rev. B 93, 1 (2016).

[2] R. Kingsbury, A. S. Gupta, C. J. Bartel, J. M. Munro, S. Dwaraknath, M. Horton, and K. A. Persson Phys. Rev. Materials 6, 013801 (2022)