Hi, I would like to learn how to vary the distance from the adsorbate to atoms on the slab surface. I would like to run convergence test on distance between adsorbate and atoms on surface. The reason was when I add H2O on Al2O3 surface, the distance is 2.026A and my advisor think maybe H2O too close to the surface and we need run the convergence test for distance. I tried that the “distance” in find_adsorption_sites from AdsorbateSiteFinder module but it did not work.
Here is the code I used:
# Add adsorbate to the CONTCAR asf = AdsorbateSiteFinder(al2o3_slab) sites = asf.find_adsorption_sites(distance = 5, put_inside= True) add_h2o_ver = asf.generate_adsorption_structures(h2o_ver,min_lw=1)
i tried to set “height” parameter = 3 in the AdsorbateSiteFinder class but didnt see any different.
Thank you for your time!