[QE-users] assume_isolated=2D

[Michal Krompiec]

Thanks Thibault, this is exactly what I was looking for!
Michal

On Thu, 25 Apr 2019 at 11:17, Thibault Sohier <thibault.sohier at 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-request at lists.quantum-espresso.org wrote:
>
> ------------------------------
>
> Message: 2
> Date: Wed, 24 Apr 2019 17:43:57 +0100
> From: Michal Krompiec <michal.krompiec at gmail.com>
> To: Quantum Espresso users Forum <users at lists.quantum-espresso.org>
> Subject: [QE-users] assume_isolated=2D
> Message-ID:
> <CAOWoSSNDWu9bo_C=NWVCO5NNkgXK3hQ8PgsSES4yhjcNmgKpyg at 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
>
>
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