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 ------------------------------------------------------------- Minoru Otani Nanomaterials Research Institute (NRI), National Institute of Advanced Industrial Science and Technology (AIST) e-mail：[email protected] Phone : +81-29-861-5202 ------------------------------------------------------------- On Oct 12, 2015, at 5:32 AM, Niels R. Walet <[email protected]> wrote: > 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 > mistake to implement it? > Niels > > -- > Prof. Niels R. Walet Phone: +44(0)1613063693 > School of Physics and Astronomy Fax: +44(0)1613064303 > The University of Manchester Mobile: +44(0)7905438934 > Manchester, M13 9PL, UK room 7.7, Schuster Building > email: [email protected] > web: http://www.theory.physics.manchester.ac.uk/~mccsnrw > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
