[QE-users] assume_isolated=2D

[Michal Krompiec]

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

On Fri, 12 Apr 2019 at 11:07, Thomas Brumme <thomas.brumme at uni-leipzig.de>
wrote:

> Dear Julien,
>
> it's actually described indirectly in the paper - in all figures you can
> see that the
> system is centered a z = 0. Otherwise, the cutoff will cut off some of the
> real
> Coulomb interactions. Probably this should be added to the description,
> but this
> should be done by the original author. If he doesn't answer here, I will
> contact
> him.
>
> The way you center should be more like (zh+zl)=0 - I don't understand why
> you want to divide by 2 (zero divided by 2?!). That the slab isn't
> centered should
> not be problematic. From your input I also see that the vacuum region
> should be
> large enough but maybe you can try increasing it a bit more - maybe
> increase the
> cell dimension in z to 45 or 50 Angstrom?
>
> Cheerio
>
> Thomas
>
>
>
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