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ATKError: Exceeded maximum number of self-consistent iterations.

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vinod:
Hi everyone i was trying to find the transmission spectrum of a twoprobe system where gold as the electrode and CNT as the central region while running it showed the error

Traceback (most recent call last):
  File "c:/users/vinod/appdata/local/temp/tmpkg7eb3.nl", line 479, in ?
    runtime_parameters = runtime_parameters
ATKError: Exceeded maximum number of self-consistent iterations.
Terminated Abnormally


sholud i increase the iteration steps or is it due to some other reason that it didnt converge?plz help

zh:
The electrode setup in the electrode region is not reasonable. Its unit cell size in the xy plane must be larger than the cross section of CNT in the center region. 

jiguomin:

--- Quote from: zh on June 16, 2010, 02:55 ---The electrode setup in the electrode region is not reasonable. Its unit cell size in the xy plane must be larger than the cross section of CNT in the center region. 

--- End quote ---
If the CNT in the center region forms bond with the CNT in the repeater xy plane, can the electronic transport properties be calculated with ATK? Thanks. 

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