Dear Thomas,
thank you for your detailed replies which were, as always, very helpful!
Best,
Chris
On Mon, Jul 2, 2018 at 2:57 PM, Dr. Thomas Brumme <
thomas.bru...@uni-leipzig.de> wrote:
> Dear Chris,
>
> adding to my last reply: in the end, it all, of course, depends on what
> you want to
M-P = Makov-Payne? I don't think it changes the potential, just the energy
Paolo
On Mon, Jul 2, 2018 at 4:01 AM, Christoph Wolf
wrote:
> Dear Thomas,
>
> I played a bit with "assume_isolated='2D'" but I do not think that this
> can correct the electrostatic potential of charged sytems (in the
Dear Chris,
adding to my last reply: in the end, it all, of course, depends on what
you want to simulate. If you're aiming for a charged species on a surface
then assume_isolated='2D' might be wrong if you don't increase the slab
(mimicking the surface of a bulk material) such that the electric
Dear Chris,
The result of assume_isolated='2D' is correct, also physically:
The potential of a charged plate increases linearly with the distance
from this plate. Check physics books on electrostatics. The wiggles in
the center of the vacuum are due to the implementation - since they're
in
Dear Thomas,
I played a bit with "assume_isolated='2D'" but I do not think that this can
correct the electrostatic potential of charged sytems (in the sense that
the potential becomes "flat") unless I am interpreting the output
(attached) wrong.
One way that gives me a flat vacuum potential is
Dear Thomas,
thank you for your explanation. I am now curious why this does not seem to
effect my VASP calculation but I guess I have to ascribed it to different
implementations of either the dipole correction or how the background is
treated... AS VASP only allows to charge "cubic cells" I guess
Dear Chris,
The potential shows the typical quadratic dependence on z since you're
calculating a charged system - there is a homogeneous background
charge since the 3D pbc system is assumed to be neutral. This has
nothing to do with the dipole correction. Depending on what you want
to do
Dear all,
I am still observing something strange in my slab + dipole correction
calculation that I do not fully understand.
When using dipfield+tefield (eopreg and emaxpos well within the vacuum
region) I encounter a "saggy" electrostatic potential (plot_num=11) despite
the sawtooth efield
