[QE-users] dipole correction - "saggy" electrostatic potential?

[Christoph Wolf]

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 potential (plot_num=12) looking as usual. Maybe someone
can give it a look and confirm if this is due to the excess charge in the
system (this does not happen when running the same system in VASP)?

I attach input and the plot of the potential for 2 and 4 layers of vacuum
(more vacuum does seem to improve the situation).

Thank you in advance for your time and assistance!

Chris

PS: I am using a QE version with dipole bug fix:

     Program PWSCF v.6.2.2 starts on 25Jun2018 at 10:39:24

-- 
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
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