[Pw_forum] slab Ewald sum quantum espresso

[Minoru Otani]

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：minoru.otani at aist.go.jp
 Phone : +81-29-861-5202
-------------------------------------------------------------

On Oct 12, 2015, at 5:32 AM, Niels R. Walet <Niels.Walet at manchester.ac.uk> 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: Niels.Walet at manchester.ac.uk
> web:   http://www.theory.physics.manchester.ac.uk/~mccsnrw
> 
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