How to use AdsorptionSiteFinder.add_adsorbate to add an adsorbate at multiple locations?

pymatgen
1

Hi all,

I would like to add water molecule add multiple coords on the surface of the slab. I use

asf = AdsorbateSiteFinder(al2o3_4h2o)
al2o3_8h2o = asf.add_adsorbate(h2o_horz,[-0.0822, 2.7727, 17.4])

When I use asf.add_adsorbate(h2o_horz,[[-0.0822, 2.7727, 17.4],[-2.4847, 6.9340,17.4],[4.7228, 2.7727, 17.4]]) I get error and the structure can’t be written to POSCAR.

Anyone know to do this?

Thank you for your time!

2

Hi @Ngan_Huynh, could you paste the specific error you’re getting?

3

If you have certain positions to add your adsorbates, I think it can handled:

sites = [[-0.0822, 2.7727, 17.4],[-2.4847, 6.9340,17.4],[4.7228, 2.7727, 17.4]]
for site in sites:
ads = asf.add_adsorbate(h2o_horz, site)
asf = AdsorbateSiteFinder(ads)
ads.to(fmt=‘POSCAR’, filename=‘POSCAR’)