Performing DFT calculations on MoS2 for its unit cell, 3x3 super cell and inducing a S and Mo defect respectively on the supercell (Sulphur monovacancy and molybdenum monovacancy)
Before individual model calculations, we perform optimization of 3 parameters:
- Kinetic energy cutoff for planewave (ecutwfc)
- Monkhorst Point Grid Parameter (k in kxkx1)
- Lattice parameter (celldm(1))