Problem when calculating InelasticTransmissionSpectrum

[asanchez]

I've been trying to calculate the InelasticTransmissionSpectrum but get an error just when it gets to that very point (i.e. DynamicalMatrix & HamiltonianDerivatives calculations finish without errors).

Just when the output gets to this point:

+------------------------------------------------------------------------------+
| Calculating inelastic transmission spectrum                                  |
+------------------------------------------------------------------------------+
InelasticTransmissionSpectrum: k-index (1 / 1), q-index (1 / 1)

Calculation stops with the following error written to stderr:

mypath/QuantumWise/VNL-ATK-2015.1/bin/atkpython: line 11:  2949 Illegal instruction     $EXEC_DIR/atkpython_exec "$@"

Attached is the input file I'm using. I've tried using LOE instead of XLOE and using a DFT calculator. Also tried with an applied bias of 25mV. Same error every time. Can provide nc files if needed (too large to attach here)

Would someone please take a look see why I'm getting this? thanks in advance

[Jess Wellendorff]

We will have a look at this. NC files would be very helpful. You can email them to jesswellendorff@quantumwise.com, or use some online repository of your choice.

[Anders Blom]

Did you try it with more than 1 k and q points? Just an idea...

[asanchez]

I did not try more than 1 k/q-point as it's a NW structure (more like a chain, really). Should I?

I'll email you the NC files Jess, thanks you both for your help.

[Anders Blom]

There is still dispersion along the wire if it's 1D, but ok not in A and B, no. I don't know, it was just a thought. Segfaults are rare in ATK and usually indicate a real problem, so having access to the file will be helpful for us to get to the bottom of it.

[asanchez]

I've sent the NC files to Jess. (posted email address didn't work, added a dot between name and surname and seemed to work. hopefully you received the email correctly)

[Jess Wellendorff]

I cannot reproduce the error you find. Because I do not have access to the DFTB parameters for Cu that you have used, I have changed all atoms in your device to Au and run the calculation with ATK 2015.1 and Hotbit parameters for Au. The calculation runs through just fine (script attached).

BTW: Any particular reason you choose a 100 Ha density cut-off instead of the default 10 Ha?

[asanchez]

What about the DFT calculation? Can't reproduce it with that either? I suppose I could run it again with some freely available DFTB parameters and send you the NC file.

No idea why that 100*Ha is there. Will check how it got there.

[asanchez]

It's apparently something to do with the cluster I'm using. I tried your Au script and got the same error as before. Ran it on a different cluster and it ran fine. No idea why it's doing that. All other calculations I've attempted run fine.

Thanks for your help, Jess.