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Scripts, Tutorials and Applications / Error like The electrode has N-1 atoms defined while center contain N atoms
« on: April 11, 2015, 10:19 »
Sorry to bother you a question of ATK-VNL on transmission calculations. I always encounter errors like below:
NL.ComputerScienceUtilities.Exceptions.NLValueError:
An electrode-like region in the central-region in a two-probe system may not contain
atoms not present in the corresponding electrode. The right electrode has 11 atoms defined,
while the right electrode-like region in the central-region contains 12 atoms.
.
However there are 12 atoms defined in electrode shown in beginning of *log file. I first build electrode and repeat more than 3 units towards the central region to build up the device, but such error happens again and again. The py and log file (part deleted for size limit) is attached, could you help me on this problem? Thank you so much for your help!
With best regards
NL.ComputerScienceUtilities.Exceptions.NLValueError:
An electrode-like region in the central-region in a two-probe system may not contain
atoms not present in the corresponding electrode. The right electrode has 11 atoms defined,
while the right electrode-like region in the central-region contains 12 atoms.
.
However there are 12 atoms defined in electrode shown in beginning of *log file. I first build electrode and repeat more than 3 units towards the central region to build up the device, but such error happens again and again. The py and log file (part deleted for size limit) is attached, could you help me on this problem? Thank you so much for your help!
With best regards