I am performing two-probe run on a system having 7x7 Au eletrodes with SZ basis and molecule consisting of C, H, N, Mn; with DZP basis. Large molecule needed large electrode for better connectivity.
However, in the outpt, an error appers just befor transmission spectrum analysis, the error is repoted as
+------------------------------------------------------------------------------+
| 99 E = -313.274 dE = 7.651696e-04 dH = 3.574468e-02 |
+------------------------------------------------------------------------------+
################################################################################
# #
# Warning: The calculation did not converge to the requested tolerance! #
Looking at this I have given rerun of the job with higher tolerance given as,
left_electrode_iteration_control_parameters = IterationControlParameters(
tolerance=0.1,
)
right_electrode_iteration_control_parameters = IterationControlParameters(
tolerance=0.1,
)
device_iteration_control_parameters = IterationControlParameters(
tolerance=0.1,
)
However, the output shows similar covergence problem.
Kindly, suggest me how to overcome this problem.