Reusing same electrodes:

[Sarvesh Agarwal]

Hi,
    I am doing the tutorial " Reuse the same electrode for many different calculations " (http://www.quantumwise.com/publications/tutorials/mini-tutorials) I have created succesully the (left_electrode.nc) and (right_electrode.nc), however when I am using (device.py) for simulation , it is not bypassing the electrode calculation. I am attaching the script , if anyone can correct the code.

[Nordland]

I just confirmed that the functionality works, but in your case I can't see what the problem is,
but I have an idea what might be the problem.

Are you sure that the first configuration is your file has a self-consistent calculation on it?
Try using the [1] instead of [0] on the two first lines.

[Sarvesh Agarwal]

Thanks for reply.I am attaching two file , Plz comment on them
1.  (electrode_left_right.py)
2.(Au_Benzene_AU_IV.py)the full calculation as we normally do with some representative central region. I have used this one to create my (device.py) and (electrode_left_right.py)

[Nordland]

Did you forget to attach them?

[Anders Blom]

I corrected a formatting issue with Nordland's post (if you want [0], or [i], you need to wrap it in [nobbc]...[/nobbc] tags, because these tags have their own meaning in BB code).

I also think his suggestion is the correct one. When a device script is generated in VNL, it saves both the non-selfconsistent state (i.e. just the geometry) and the full calculation, when completed, into the NetCDF file. So, you will actually have 2 DeviceConfigurations in the file, and using [0] picks up the first one, the non-selfconsistent one, so you should use [1]. At least that's easy to try, if you still have problems let us know.

[Sarvesh Agarwal]

Sorry, I forgot to attach scripts.
I have tried [1] in first two lines instead

• , however got the error attached.

Now, I have attached
1.  (electrode_left_right.py)
2.(Au_Benzene_AU_IV.py)the full calculation as we normally do with some representative central region. I have used this one to create my (device.py) and (electrode_left_right.py)
3.Error.png, when tried [1] instead

• .

[Nordland]

I have modified your script to reuse the electrodes.

[Sarvesh Agarwal]

Thank you very much for the reply