Probably your screening towards the electrodes isn't good enough. So add more electrode layers towards the electrode.
Den fre. 4. jun. 2021 kl. 22.02 skrev Shubham Tyagi < shubhamtyagi...@gmail.com>: > Dear SIESTA users, > > I am currently working on finding zero-bias transmission using TranSIESTA. > My calculations are converged but the output is showing not converged. I > guess it is due to 'dq' (charge not being converged). What can be the > possible solution or source of error for charge not converging. > THe error part of the output is as follows: > > > > SCF Convergence by DM+H criterion > max |DM_out - DM_in| : 0.0000506445 > max |H_out - H_in| (eV) : 0.0000649631 > SCF cycle converged after 616 iterations > SCF_NOT_CONV: SCF did not converge in maximum number of steps (required). > Geom step, scf iteration, dmax: 0 616 0.000005 > ABNORMAL_TERMINATION > Geom step, scf iteration, dq: 0 616 7.437410 > > Regards, > Shubham Tygai > Ph.D. Scholar > > -- > SIESTA is supported by the Spanish Research Agency (AEI) and by the > European H2020 MaX Centre of Excellence (http://www.max-centre.eu/) > -- Kind regards Nick
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
