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 <[email protected]> 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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