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For the given distribution, we define the cutoff plane as the equidensity contour that goes through ρ 1 (Z ). 5. Using the two-dimensional distribution, calculate the p-value for the given model M 1, (8) p χ 2 - dw M 1 : = ∫ ρ 1 < ρ 1 (Z ) ρ 1 T χ 2 M 1 (B 1 ), T dw M 1 (B 1 ) d T χ 2 M 1 d T dw M 1 If p χ 2 - dw M 1 < α, then M 1 should be rejected.
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The cutoff energy for plane waves is set to be 500 eV.
The kinetic energy cutoff for the plane wave basis is 500 eV.
The numerical double-ζ polarized is used for basis set and the plane cutoff energy is chosen as 200 Ry.
The cutoff energy for plane waves is set to be 500 eV, and the vacuum space is at least 15 Å, which is large enough to avoid the interaction between periodical images.
The cutoff for the plane wave RMT Kmax = 6.0 and the maximum Fourier expansion of charge density cutoff Gmax = 12 (au)−1 were applied.
All the calculations were done with a 490 eV energy cutoff in the plane-wave expansions.
We choose the cutoff energy in plane-wave expansion as 300 eV, for convergence within 0.01 eV [23].
The energy cutoff of the plane-wave basis set was 900 eV, which was tested for energy convergence.
Total energy of the system was converged with the accuracy of 10−10 Ry for 100 Ry energy cutoff of the plane-wave basis.
The cutoff energy of plane-wave basis is set to 500 eV, and a vacuum layer up to 15 Å is utilized to simulate the isolated 2D sheet.
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