Hi QE community, I am attempting to relax the lattice parameters and internal atomic positions of monolayer MoS2 using a variable cell relaxation. However, although the atom positions will change over the course of the calculation, the lattice parameters do not even though the calculation converges. I have attached my input file here, as well as the atomic positions and lattice parameters output for five steps of the calculation. I am including van der Waals correction, spin-orbit coupling, and using fully relativistic pseudopotentials.
Could this be because I have started from lattice parameters which are close to the equilibrium values of MoS2? Or do I simply have a tag wrong in the input file? Any help would be greatly appreciated. Thank you, Joshua Young, PhD Postdoctoral Research Associate Naval Research Laboratory Washington, DC
mos2_atomic_positions_change.out
Description: Binary data
mos2_cell_relax.in
Description: Binary data
mos2_lattice_parameter_change.out
Description: Binary data
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