2 votes

Build supercell in ASE with forces and stress

Here is a simple Python script that can read forces and stress and store in atoms.arrays. Note that you cannot do get_stress() ...
Shaun Han's user avatar
  • 1,845
1 vote

How to put adsorbate on the surface by ASE

You can change the "offset" parameter in ase.build.add_adsorbate to add multiple adsorbates. For example,add_adsorbate(slab,ad,adh,site,offset=(2,1)). As explained in the ASE doc site the ...
Anwin John's user avatar

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