Messages

1

Scripts, Tutorials and Applications / Re: Error like The electrode has N-1 atoms defined while center contain N atoms

« on: April 16, 2015, 11:54 »

Thank you very much!  After I use kpoints in Y this error never happens again.
However, I still wonder whether I make every parameters correct, since I got the conductance in transmission spectrum=0--------even for the tunnel junction Fe-MgO-Fe in example, the conductance is around magnitude of 10e-6;      as the files attached, even I calculate the transmission of pure grapheme---I still get absolute zero. Could you help me on this problem?  Thank you very much in advance!
With best regards

2

Scripts, Tutorials and Applications / Re: Error like The electrode has N-1 atoms defined while center contain N atoms

« on: April 13, 2015, 18:20 »

Thank you very much, but after I constrain the atoms close to the electrode copy (the files are attached),  I encounter the same error:
 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 23 atoms defined,
while the right electrode-like region in the central-region contains 24 atoms.

Does the number 23 atoms really mean that 1 of 24 atoms in electrode moves out of electrode cell during optimization?     Sorry for trouble again and thank you in advance.
With best regards

3

Scripts, Tutorials and Applications / Re: Error like The electrode has N-1 atoms defined while center contain N atoms

« on: April 13, 2015, 03:15 »

Thank you very much for your help!
I have constrained  the atoms in electrode and around the electrode, doubled the electrode size and wrap the cell. But as the files attached, it still ended with the same error:
The right electrode has 23 atoms defined,
while the right electrode-like region in the central-region contains 24 atoms.

I have constrained all 24 atoms in right electrode initially, I don't know how can 1 atom move out of the electrode under constrain
Could you help me on this problem again?   Thank you so much!
With best regards

4

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