Dear Chris,
in the end it (of course) doesn't (and shouldn't) matter where you
center what.
You can also center the system at z=0 and the dipole at z=0.5. Just take
care
that the distance between system and dipole is large enough.
Regards
Thomas
On 27.04.2018 12:06, Christoph Wolf wrote:
Dear Thomas,
thank you for your detailed reply!
If I understood this correctly, the ideal situation would be to have the
slab in the center of the cell
Atom xx yy 0.5
(in crystal coordinates)
to center the dipole at 0% (=100% due to PBC) a reasonable choice would be
emaxpos=0.95 and
Dear Chris,
both planes of the dipole (the one at emaxpos and the one with the
opposite charge at emaxpos+eopreg) have to be in the vacuum region.
In fact, there should be enough space such that the wavefunctions are
essentially zero at the dipole planes. However, if the dipole is too large,
Dear all,
After trying for a few days I am still a bit puzzled by the "proper
application" of the dipole correction. To test this I have made a sheet of
graphene added hydrogen below and fluorine above. I then apply the
following corrections:
tefield = .true.
dipfield =.true.
and
