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