shashankrdesai / mos2-dft

Performing DFT calculations on MoS2 for its unit cell, 3x3 super cell and inducing a S and Mo defect respectively on the supercell.

mos2-dft

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:

1. Kinetic energy cutoff for planewave (ecutwfc)
2. Monkhorst Point Grid Parameter (k in kxkx1)
3. Lattice parameter (celldm(1))