Dear Siesta users, I try to run CG with TranSIESTA and face the following behavior:1. The first geometry step, which consists of SIESTA and then TranSIESTA, is fine. 2. But at the second step, which is TranSIESTA only, the total energy goes to a high positive value and kind-of-converges to something unreasonable (see siesta.out in the attachment). It happens even though I constrain the electrode and 2 crystal layers directly adjacent to the electrode.
Do you know how to interpret it and what is the trick to make TranSIESTA work with moving atoms?
Many thanks, Karen Fidanyan PhD student Max Planck Institute for the Structure and Dynamics of Matter Hamburg, Germany
transiesta-cg.tgz
Description: application/compressed-tar
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
