Parameters and Convergence
Parameter and convergence details for r2SCAN calculations run by the Materials Project
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Parameter and convergence details for r2SCAN calculations run by the Materials Project
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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 -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. . More details regarding the calculation method can be found in ref ; however, the Materials Project has updated many parameters as documented throughout the Methodology sections. The most up-to-date input sets can be .
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 :
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
[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)