QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: vinod on June 14, 2010, 15:10

Title: ATKError: Exceeded maximum number of self-consistent iterations.
Post by: vinod on June 14, 2010, 15:10

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

Title: Re: ATKError: Exceeded maximum number of self-consistent iterations.
Post by: 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. 

Title: Re: ATKError: Exceeded maximum number of self-consistent iterations.
Post by: jiguomin on March 30, 2011, 16:11

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. 

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.