Technically you can use create_add_atom_clmsum_lapw. However, this may lead to a garbage calculation. You need to think carefully about the problem, look at prior literature for related systems and obey the basic rules of chemistry. If you do not do this you will end up with results which are self-consistent, but have zero relevance.
I will confidently say that at least 50% of dft calculations of surfaces are garbage because the authors violate undergraduate chemistry and/or have nonsense structures. _____ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu On Mon, Sep 24, 2018, 7:37 AM Riyajul Islam <riyaju...@gmail.com> wrote: > Dear Wien2k users, > How to put a molecule or an atom on the surface of an structure for > surface adsorption study? >
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