Thanks Thibault, this is exactly what I was looking for! Michal On Thu, 25 Apr 2019 at 11:17, Thibault Sohier <thibault.soh...@gmail.com> wrote:
> Dear Michal, > > The first statement is incorrect: centering the slab around 0 is NOT > necessary for the assume_isolated=‘2D’ flag to work. Somehow, it makes > more sense intuitively, at least to me, but I guess it depends on how you > imagine your cell. Anyway, everything should work fine wherever you put > your slab. > > The second statement is almost correct: “the total thickness of the > system should be less than half of the Z dimension of the simulation cell” > , yes, but the total thickness of the system should also include electrons. > So in your next sentence > > "In other words, if Z_dim is the height of the simulation cell, all atoms > should be within [-Z_dim/4, Z_dim/4]” > > Just replace “all atoms” by "all atoms and all electrons”, and you are > good. > > Of course “all electrons” actually means something more like “until the > electron density is negligible”. > > Thanks, > Thibault > > Post-doc at THEOS, EPFL, Lausanne > > > > On 25 Apr 2019, at 12:00, users-requ...@lists.quantum-espresso.org wrote: > > ------------------------------ > > Message: 2 > Date: Wed, 24 Apr 2019 17:43:57 +0100 > From: Michal Krompiec <michal.kromp...@gmail.com> > To: Quantum Espresso users Forum <users@lists.quantum-espresso.org> > Subject: [QE-users] assume_isolated=2D > Message-ID: > <CAOWoSSNDWu9bo_C=nwvco5nnkgxk3hq8pgsses4yhjcnmgk...@mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > Dear QE Community, > Could someone clarify if the following is correct: assume_isolated='2D' > implies that the system (2D slab) should be centered around z=0 and the > total thickness of the system should be less than half of the Z dimension > of the simulation cell. In other words, if Z_dim is the height of the > simulation cell, all atoms should be within [-Z_dim/4, Z_dim/4]. > Thanks in advance, > > Michal Krompiec > Merck KGaA & University of Southampton > > > _______________________________________________ > Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
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