Show Posts

This section allows you to view all posts made by this member. Note that you can only see posts made in areas you currently have access to.

Messages - coraline24

Pages: [1]

Thank you for your reply.

Yes I have tried damping 0.1 with step 20. I have tried damping factors: 0.1, 0.05, 0.03, 0.011, 0.01, 0.009, 0.008, 0.007, 0.005 with step 20, nothing worked.

The electrode is undoped Si, you can check the electrode extension length from my attached model

Hi all,

I'm calculating the transmission spectrum of electron transport through a pi-conjugated molecule between 2 Si electrodes (attached structure below).
The transmission spectrum was calculated for bias -2V to 2V with 0.5 increment.

My problem is the transmission spectrum calculation of every bias except -2V converged.
I have already tried changing the "Damping factor" and "History step" in the Pulay Mixer as suggested by the QuantumATK manual. It worked with most of my calculations except for bias -2V.

For bias -2V I have tried changing damping factors: 0.1, 0.05, 0.03, 0.011, 0.01, 0.009, 0.008, 0.007, 0.005; history steps: 5, 10, 15, 20, 25, 30; mixture: damping factor 0.01 + history step 10.

But none of those converged. The energy is stuck at lower energy compared to zero bias energy or converged bias calculation energy.

1. Could you give me any suggestions on what I can do next to make it converge?
2. Can you explain what is the meaning of the phenomenon that energy keeps fluctuating around a value in transport calculation?
3. Can you explain in more detail than the manual on the effect of changing damping factor and history step on the convergence?

Thank you,

You are right, I checked with the not optimized structure and I cannot make a device with it already.
I made the structure again from scratch, and make sure to not accidentally move any atoms, but I still cannot make a device out of it (the not optimized structure).

I attached here the input script of the previous structure I sent. Thank you so much for helping.


Thank you for your suggestion.

I have checked again and made sure to constrain atoms on both sides of the model. For example, the attached model has 14 layers, and 9 bottom layers were fixed.

However, after geometry optimization, I still cannot make a device out of this model, and the same error message still appears.

Could you provide some guidance on this situation?

Thank you very much,

Hi All,

I'm making a device from bulk of a molecular device (that was already optimized, and fixed where necessary).
However, for some particular file, I received this error message (see below).
This error happened at all 4 different laptop I tried on, and I have no idea how to fix it.

Can you provide some guidance on how to fix this error?


"Traceback (most recent call last):
  File "zipdir/NL/GUI/Plugin/PanelBar/", line 256, in itemClicked
  File "zipdir/NL/GUI/Tools/Builder/", line 52, in widget
  File "/home/xuanthi/QuantumATK/QuantumATK-S-2021.06-SP1/lib/python3.8/site-packages/AddOns/DevicePackage/", line 74, in widget
  File "/home/xuanthi/QuantumATK/QuantumATK-S-2021.06-SP1/lib/python3.8/site-packages/AddOns/DevicePackage/", line 128, in setCentralRegion
  File "/home/xuanthi/QuantumATK/QuantumATK-S-2021.06-SP1/lib/python3.8/site-packages/AddOns/DevicePackage/", line 270, in setCentralRegion
  File "/home/xuanthi/QuantumATK/QuantumATK-S-2021.06-SP1/lib/python3.8/site-packages/AddOns/DevicePackage/", line 275, in setPresenter
  File "/home/xuanthi/QuantumATK/QuantumATK-S-2021.06-SP1/lib/python3.8/site-packages/AddOns/DevicePackage/", line 330, in updateMinimalElectrodeLengths
    multiple = int(numpy.round(current_lengths / electrode_length))
TypeError: unsupported operand type(s) for /: 'NoneType' and 'float'"

Pages: [1]