Dear transiesta users,
I'm having trouble with the convergence of the transiesta SCF. I was
able to make the calculation converge at 0V polarization, but when I
start increasing the voltage, it doesn't.
Formerly I performed a calculation with a very high DM.Tolerance
parameter (0.001) and it worked for all voltages, but the results are
not what I should expect from my system (I'm working on a triple barrier
heterostructure, so I would expect to obtain some resonances, which I
don't).
I looked into the mailing list and tried the solutions described there
(like including more electrode layers in the scattering region input,
and reducing the DM.MixingWeight parameter), but so far, I haven't been
able to get convergence.
I'm using DZP basis set and GGA functional.
If anyone has faced a similar issue, I would really appreciate any help
Thanks in advance
Sebastian Caicedo D.
