Dear All,
I have been trying to obtain the energy profile for WSe2 bilayer. One layer is sliding over the other.
I do not get a smooth E plot. I have checked my inputs with lammps MD simulations and the results are attached.
So far I tried with ATK
1. Planewaves and
2. LCAO
exchange_correlation = GGA.PBE
correction_extension = GrimmeDFTD3(exchange_correlation=exchange_correlation)
k_point_sampling = MonkhorstPackGrid(na=9, nb=9)
numerical_accuracy_parameters = NumericalAccuracyParameters(
density_mesh_cutoff=125.0 * Hartree, k_point_sampling=k_point_sampling
)
iteration_control_parameters = IterationControlParameters(max_steps=500)
calculator = LCAOCalculator(
exchange_correlation=exchange_correlation,
numerical_accuracy_parameters=numerical_accuracy_parameters,
iteration_control_parameters=iteration_control_parameters,
checkpoint_handler=NoCheckpointHandler,
correction_extension=correction_extension,
)
This study is without any optimization. Just need the energy.
I have systematically generated the sliding along long diagonal
I would appreciate any guidance on this
Thank you
