[QE-users] Dipole correction: electrostatic potential partially corrected

[Tone Kokalj]

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)