[QE-users] Environ and 2D slab pp.x potential

[Antonio Crepaldi]

Dear QE users and developers,

I'm currently trying to simulate a charged 2D slab embedded in water. I'm
using two planar countercharges as explained in Example 5 of Environ. The
computation does not have any convergence problem, however, when I plot the
total electrostatic potential (plot_num=11 in pp.x) I do not get a flat
potential in the vacuum region screened by the countercharges. I would
expect to find a flat potential in that region and be able to use it as a
reference for further calculations.
Here is my environ input

&ENVIRON
>    verbose = 0
>    environ_thr = 1.d0
>    environ_type = 'input'
>    env_electrostatic = .true.
>    env_static_permittivity = 80
>    env_surface_tension = 0.D0
>    env_pressure = 0.D0
>    env_external_charges = 2
> /
> &BOUNDARY
>    solvent_mode = 'full'
> /
> &ELECTROSTATIC
>    pbc_correction = 'parabolic'
>    pbc_dim = 2
>    pbc_axis = 3
>    tol = 5.D-13
>    !inner_tol = 5.D-18
> /
> EXTERNAL_CHARGES (bohr)
> 2. 0.0 0.0 -14.29 1.0 2 3
> 2. 0.0 0.0  14.29 1.0 2 3


 Thank you very much for your help.
Best,

Antonio Crepaldi-Lanza

--
Department of Physics "Aldo Moro"
University of Bari
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