[Pw_forum] plane averaged local potential

[Prasenjit Ghosh]

2009/10/28 Eduardo Ariel Menendez Proupin <eariel99 at gmail.com>

> Hello,
> I need to calculate plane averaged local potentials, and charges, for a
> heterostructure. I.e.,
> V(z)=1/(Lx*Ly) \int\int V(x,y,z) dx dy
>
> I think I  can do it using PP to get V(x,y,z) in the 3D FFT grid and a
> write a program that makes the average. Then I want to obtain the
> macroscopic average, as defined in a triestine paper by Baldereschi, Baroni
> and Resta PRL 61 ,734 (1988).
>
> Before spending one or two days  writing the program and become sure that
> is works fine, I would like to confirm that this is not already implemented
> in PP or in other utility of Quantum-ESPRESSO.
>
> Hi Eduardo,

The executable average.x can do the job........for the input file  you can
see the example on Work function calculation......
However, if you want to calculate the planar average of charge density, you
need to multiply it with the area of the xy plane, assuming you want to plot
along the z-direction.

Also I think (I'm not sure) it works only if the z- is perpendicular to the
xy-plane.

With regards,
Prasenjit.



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