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

Attachment: mos2_atomic_positions_change.out
Description: Binary data

Attachment: mos2_cell_relax.in
Description: Binary data

Attachment: mos2_lattice_parameter_change.out
Description: Binary data

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