[QE-users] Get the total potential (V_bare + V_H + V_xc) in the reciprocal space

João Victor Vilela joaocassianox7x at gmail.com
Thu May 27 21:11:22 CEST 2021


Dear all.

I want to get the total potential values in the reciprocal space.

Reading the pp.x input and reading the source code it's clear for me that
the output potential from pp.x is in the real space but in some moment the
pp.x make an inverse Fourier transform, so I know that the potential in the
reciprocal space is in somewhere.

By now I'm getting the potential from pp.x for the real space and doing a
Fourier transform over it, but since QE works in the reciprocal space is
better if I could get the potential from reciprocal space directly from the
program.

So, how to get the potential in the reciprocal space? It's possible to get
the potential and the grid to plot it?

Thanks.
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