Hi,
Siesta is able to expand/contract any spin-dimension matrix to a smaller
spin matrix configuration.
The spin-transformations are the simplest one could imagine, for instance,
going from unpolarized to polarized will equally divide the density matrix
electrons in spin-up/down.
Den søn. 27.
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,
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!
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SIESTA is supported by the Spanish Research Agency (AEI) and by the European
H2020 MaX Centre of Excellence