Hi Francisco, You need to run a new (SOC) calculation, but you can re-use the DM file (density matrix) from the previous run to initialize the SOC calculation, thus typically reducing the number of steps needed for convergence.
Regards, Alberto ----- El 27 de Marzo de 2022, a las 09:34, Francisco Garcia garcia.ff....@gmail.com escribió: | Dear Users, | | Is it allowed for me to add spin-orbit coupling (SOC) to a prior regular | calculation? Or do I have to start the SOC calculation from scratch? | | Thanks! | | | -- | SIESTA is supported by the Spanish Research Agency (AEI) and by the European | H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
