Dear Niels,
In the ESM method, we probably use the 2D Ewald sum.
If you want to see what I did, probably, the subroutine ‘esm_ewaldg_bc1’
(open boundary condition along the z-direction) in the esm.f90 is appropriate
for you.
Best regards,
Minoru
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Dear Niels,
I am probably not the most suited to answer and, probably, the best
mailing list to address this problem is the qe-developers one
(q-e-develop...@qe-forge.org). Moreover, it is not fully clear to me
what you are planning to do (Ewald sum is only part of the electrostatic
energy of
The title says it all--Has anyone ever tried to replace the 3D Ewald sum
in quantum espresso with a quasi-2D slab Ewald sum (yes, I know, that
would not be general, and requires on using certain type of crystal unit
cells).
If it has bot been done, am I daft to think it should not be a total
mi
