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QuantumATK => General Questions and Answers => Topic started by: gayani2025 on March 12, 2026, 05:28

Title: WSe2 bilayer energies with sliding
Post by: gayani2025 on March 12, 2026, 05:28

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