QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Jahanzaib on August 8, 2023, 02:15

Title: Convergence test for electrodes
Post by: Jahanzaib on August 8, 2023, 02:15: Dear Administration,
I am interested in doing convergences test and followed the following link: https://docs.quantumatk.com/tutorials/atk_transport_calculations/atk_transport_calculations.html.

I got error:
NameError: name 'lattice' is not defined

I am not sure about the role of pair potential? Can any one look into my script and suggest me changing?
Title: Re: Convergence test for electrodes
Post by: Anders Blom on August 8, 2023, 19:13: Where did you get input.py from? It is indeed missing the definition of the lattice, it just has elements and atom positions, which is not enough. So if you copy/pasted from the tutorial scripts, you just missed some lines. Take a look at the mesh_loop.py script for instance, which does a convergence test on one parameter already
Title: Re: Convergence test for electrodes
Post by: Jahanzaib on August 9, 2023, 14:08: I solve the problem, added the lattice in it - but I am using LCAO calculator and I copied the basis set from DFTB Directory (usr/local/QuantumATK-S-2021.06-SP2/share/basissets/LCAO/) but still got the error
> 55 basis_set = DFTBDirectory('/home/hartree/jem/wolf6252/usr/local/QuantumATK-S-2021.06-SP2/share/basissets/LCAO/')
56
57 #----------------------------------------

/usr/local/QuantumATK-S-2021.06-SP2/lib/python38.zip/NL/Calculators/SemiEmpirical/SlaterKosterCalculator/Parameters/SlaterKosterDirectory.pyc in __init__(self, path)

/usr/local/QuantumATK-S-2021.06-SP2/lib/python38.zip/NL/Calculators/SemiEmpirical/SlaterKosterCalculator/Parameters/SlaterKosterDirectory.pyc in __init__(self, path)

/usr/local/QuantumATK-S-2021.06-SP2/lib/python38.zip/NL/ComputerScienceUtilities/FileUtilities.pyc in checkDirectory(directory, parameter_name, base_path, length_limit)

NLValueError: The parameter '' must be a string to an existing directory.
The directory /home/hartree/jem/wolf6252/usr/local/QuantumATK-S-2021.06-SP2/share/basissets/LCAO/ was not found.

I have tin nanoribbons. I think it might be the issue of pathway.
Title: Re: Convergence test for electrodes
Post by: Anders Blom on August 10, 2023, 23:51: Sorry, I don't understand what you are trying to do with this. DFTB and LCAO are two completely different methods, you cannot mix them like this...