ValueError: Couldn't broadcast input array in IETS simulation

[Astew]

Hi,

I am trying to run a script to simulate Inelastic Tunneling Spectroscopy (IETS) for a two-probe device, consisting of gold electrodes and a molecule in between them. I am calculating the device configuration, Hamiltonian derivatives, the dynamical matrix and then giving these files as input (via Analysis from File) to the Inelastic Transmission Spectrum Block. I am using VNL ATK 2016.4 version for the simulations.

However, I am getting an Error output saying:
InelasticTransmissionSpectrum: k-index (1 / 1), q-index (1 / 1)
Traceback (most recent call last):
  File "iets_6.py", line 41, in <module>
    electrode_extensions=[0, 0],
  File "./zipdir/NL/Analysis/InelasticTransmissionSpectrum.py", line 326, in __init__
  File "./zipdir/NL/Analysis/InelasticTransmissionSpectrum.py", line 1868, in calculateInelasticTransmissionSpectrum
ValueError: could not broadcast input array from shape (369) into shape (300)
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 10

I have attached the iets.py file I am using. I don't understand why I am getting this error, any help would be highly appreciated.

Thanks!

[Daniele Stradi]

It looks there is a problem with the Hamiltonian Derivatives, however this is difficult to debug if you don't post also the structure used for the calculation (or, if the structure is big, a simple toy model with which you can reproduce the error).
Regards,
Daniele