[QE-users] Should I fix adsorbate in relax calculation?

[Coralie Khabbaz]

Hello,

I am performing an optimization of an adsorption of a molecule (CH4) on a slab (WN). This will allow me to find the adsorption energy of CH4 on the slab. The layer where the molecule is adsorbing is not fixed; it can move. Should I fix my CH4 atoms or let them move?

Thank you!
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