In any case, even if you do not want to compute and use interatomic force constants, it is always a good idea to approach large systems and to face the problems the give starting from smaller sizes. This would also give you a sense of how justified your fears about surface states etc. are … Take care — S.
> On 6 Nov 2018, at 14:53, Christoph Wolf <[email protected]> wrote: > > Dear Stefano, > > Thank you for the prompt response; I will give the recommended method a try. > The reason why I built relatively thick slabs was that some of the metals > have slowly decaying surface states and I wanted to make sure they are > sufficiently decayed in the bulk region. > > Let me give the thin layer a try, I remember that this was the approach taken > by another group in the case of Cu(111). > > Best, > Chris > > -- > Postdoctoral Researcher > Center for Quantum Nanoscience, Institute for Basic Science > Ewha Womans University, Seoul, South Korea > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users — Stefano Baroni - Trieste — http://stefano.baroni.me <http://stefano.baroni.me/>
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