I want to calculate interlayer shear strength of MoSSe bilayer during the sliding of the top monolayer over a fixed bottom layer. In literature, it is defined as, τ=|f/A| where, f is interlayer static resistance force and A is the area of unit cell. Can anyone help me on how the static resistance force is defined in quantum espresso and how to calculate it or direct me towards the right resources?
Note: I have relaxed the system and calculated the scf energy for different positions of the top layer (in xy plane) and fixed bottom layer.
I am not sure if this is what you're looking for but one simple trick worth trying is to first fully relax your bilayer and next make an infinitesimal shift in the x (y or whatever in-plane direction) position of atoms in one of the layers and then do a SCF calculation for the distorted structure WITHOUT any relaxation. The energy difference you gain from these two calculations divided by the amount of displacement will give you an estimate for the interlayer shear force.
Thanks a lot, @Mohammad Saeed Bahramy, for your suggestion. I am also not sure if this is what I want. I shall try this one and compare the values with literature. Thanks again.
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