[QE-users] DFPT of thin metal layer: convergence has not been achieved
baroni at sissa.it
Tue Nov 6 15:08:02 CET 2018
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 <wolf.christoph at qns.science> 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).
> Postdoctoral Researcher
> Center for Quantum Nanoscience, Institute for Basic Science
> Ewha Womans University, Seoul, South Korea
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> users at lists.quantum-espresso.org
Stefano Baroni - Trieste — http://stefano.baroni.me <http://stefano.baroni.me/>
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