Supercells
Posted: Mon Jun 27, 2022 8:45 pm
Hello,
When working with supercells to model surfaces with adsorbates attached to one side only, the positions of the atoms in the bottom layers are often fixed with Selective Dynamics. Should these positions correspond to the bulk coordinates, or should they correspond to the relaxed coordinates obtained in a calculation without adsorbates?
Thank you.
When working with supercells to model surfaces with adsorbates attached to one side only, the positions of the atoms in the bottom layers are often fixed with Selective Dynamics. Should these positions correspond to the bulk coordinates, or should they correspond to the relaxed coordinates obtained in a calculation without adsorbates?
Thank you.