Hi there, The way I do it is the following: 1. Do a siesta run for the system and each element of that system separately. 2. Then use sisl a software developed by Nick Papior to extract the difference.
The command sgrid system.grid.nc –-geometry system.XV --diff B.grid.nc --diff C.grid.nc --out t.cube The grid.nc files are the DeltaRho.grid.nc files found after your siesta calculations with system.grid.nc, A/B/C.grid.nc named after the system and elements A B C etc.... The t.cube should be the difference in charge transfer. Good luck! Hope that helps. EL-abed El-abed Haidar | Doctor of Philosophy (Science) Condensed Matter Theory (CMT) Group| School of Physics THE UNIVERSITY OF SYDNEY | NSW | 2006 From: Harkishan Dua<mailto:hdua.p...@gmail.com> Sent: Monday, 14 December 2020 8:01 AM To: siesta-l@uam.es<mailto:siesta-l@uam.es> Cc: Nick Papior<mailto:nickpap...@gmail.com>; bt.bouba...@gmail.com<mailto: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. Regards Harkishan Dua
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
