SCF calculation

• Make scf.in file for the bulk Si with a face‐centered‐cubic structure (ibrav = 2) and visualize the Si structure by using XCrySDen.
• Make scf.in file and calculate total energy of monolayer MoS2.

Convergence test

• Check convergence value of cut‐off energy for bulk Si and monolayer MoS2.
• Check convergence value of k‐points grid for bulk Si and monolayer MoS2.

Optimized structure calculation

• Run optimizing atomic positions for monolayer MoS2 by changing position of only Mo atom.
• Run optimizing unit cell for bulk Si and monolayer MoS2.
• Calculate lattice constants of bulk Si for several pseudopotential files, and compare the obtained results with the experimental value (0.5431 nm).
• Plot total energy as a function of smearing energy with different smearing functions for monolayer MoS2.