Messages

1

General Questions and Answers / Re: Transmission Eigenvalue/state does not support transverse electrode repetitions

« on: June 17, 2021, 16:54 »

Thank you very much for your kind answer and suggestions, It works fine!

Kind regards,
Fabrizio.

2

General Questions and Answers / Transmission Eigenvalue/state does not support transverse electrode repetitions

« on: June 11, 2021, 11:35 »

Dear All,
I built a molecular junction by following the tutorials:

https://docs.quantumatk.com/tutorials/molecular_junction/molecular_junction.html

https://docs.quantumatk.com/tutorials/molecular_device/molecular_device.html

and in particular I used "Mirror" to generate the right electrode from the left one.
Then I performed semiempirical calculations (just to have a preliminary check) with SK, and I succeded in calculating the equilibrium transmission spectrum, device DOS and IV curve.

Nevertheless, in the transmission analyzer, when I analyze transmission in different bias points, there is the message:
" Calculation of eigenstates is not supported for DeviceConfigurations with transverse electrode repetitions. "

and in addition if I try to calculate transmission eigenvalues and eigenstates I get the following error messages:
 
" NL.ComputerScienceUtilities.Exceptions.NLNotImplementedError: TransmissionEigenvalues does not support transverse electrode repetitions. "

" NL.ComputerScienceUtilities.Exceptions.NLNotImplementedError: TransmissionEigenstate does not support transverse electrode repetitions. "

How can I solve this issue?
Is it necessary to build the electrodes in another way (in that case how)?
Is that a limit of SK method or is it a general constraint of the geometry?

I also attach the script.

Thank you all for the attention and the answers,
Kind regards,
Fabrizio.

3

General Questions and Answers / Re: EHT calculation error: 'NeutralAtom' is not defined

« on: July 7, 2020, 18:14 »

Thank you very much, I've tried with Dirichlet-Dirichlet boundary conditions in the transport (C)-direction and actually it works!

4

General Questions and Answers / Re: EHT calculation error: 'NeutralAtom' is not defined

« on: June 29, 2020, 16:44 »

Thank you for answering so fast!
Yes I created the script through the GUI, I attach it.

5

General Questions and Answers / EHT calculation error: 'NeutralAtom' is not defined

« on: June 29, 2020, 12:39 »

Dear all,
I'm a beginner in ATK, and inspired by a paper in which a Fullerene C60 was simulated with EHT in ATK, I decided to try doing the same. I placed a C60 Fullerene molecule in between two atomistic contacts and I added a gate (metallic region) with a dielectric. Then I set up a semi-empirical EHT calculation with SCF loop (I left many options as default).

The left and right electrode calculations converged succesfully but at the begginning of the device calculations the execution ended suddenly with this error:     
NameError: name 'NeutralAtom' is not defined

I tried to change the Initial Density to EquivalentBulk and also to change the length but I got always the same error.

--------------------------------------------------------------------------------------------
I attach the .log file and here I report the full error message:

Traceback (most recent call last):
  File "...Desktop/C60_equi_EHT/Fullerene_Au.py", line 765, in <module>
    device_configuration.update()
  File "zipdir/NL/CommonConcepts/Configurations/DeviceConfiguration.py", line 789, in update
  File "zipdir/NL/CommonConcepts/Configurations/AtomicConfiguration.py", line 2393, in update
  File "zipdir/NL/Calculators/Interfaces/DeviceCalculatorInterface.py", line 580, in _update
  File "zipdir/NL/Calculators/SemiEmpirical/DeviceSemiEmpiricalCalculator.py", line 1586, in scfLoopDevice
  File "zipdir/NL/Calculators/SemiEmpirical/DeviceSemiEmpiricalCalculator.py", line 1193, in scfLoopDeviceWithPreconditioner
NameError: name 'NeutralAtom' is not defined
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 5