On 2020-05-01 16:57, Pacome NGUIMEYA wrote:
Dear QE users,
I generated a (1x1) surface slab ( with 20-angstroms vacuum) of the
(001) surface using a 5-layer slab model.
I included the dipole correction to cancel the artificial field as my
slab is asymmetric.
Your example works just fine and all is OK. It is just that you put the
dipole-layer at the end
of the cell from z=0.95 to 1.0 (in fractional units), i.e.:
emaxpos = 0.95,
eopreg = 0.05
and this is precisely what you got: note the dipole step in this range.
Also note that the electrostatic potential, V(z), is such that V(0.0) =
V(1.0),
so all is fine.
Best regards,
Tone
--
Jožef Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
(tel: +386-1-477-3523 // fax: +386-1-251-9385)
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
