The macroave utility can be used to plot the charge density and electrostatic potential in real space. So for a bilayer system you can get the density in the out-of-plane direction, averaged in the in-plane directions. In your input.fdf file you need flags like SaveElectrostaticPotential true, etc. (there are several options for potentials and densities, check the siesta manual). You will also need to compile macroave utility in the siesta/Util directory and learn how to use it. Have a look at Javier Junquera's tutorial on the 'constrained D' method, it covers everything you need to know.
Danny Bennett
-------- Original message --------
From: Harkishan Dua <hdua.p...@gmail.com>
Date: Sun, 13 Dec 2020, 14:32
To: siesta-l@uam.es
Cc: Nick Papior <nickpap...@gmail.com>, bt.bouba...@gmail.com
Subject: [SIESTA-L] How to calculate charge density difference using siesta?
I have a bilayer system. I wish to find the charge density difference of that system. Till now I have been able to visualise the charge density plot using the RHO file in xcrysden. But I am unable to get the charge density difference. So i request you to kindly help me in this regard.Eagerly waiting for your reply.RegardsHarkishan Dua
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
