Topics

16

General Questions and Answers / DFTB basis set

« on: September 12, 2023, 16:23 »

Dear,

Please, is it possible set different basis set for different atoms in DFTB scheme? I have a system cluster-molecule-cluster, and I want to keep the symmetry closer to fcc bulk structure. I used the Wulff constructor and I want to optimise with clusters of different sizes. I suppose that for ~20 Au atoms the LCAOCalculator will be nice. However, more than 100 atoms for each cluster, I suppose it is better use DFTB. The gold is coordinate with sulphur and my molecule contains C, N , H and Fe. Seeing the AtomicData page on documentation, I believe that could be good use the basis set auorg-1-1 for the Au, mio-1-1 for H,C,N and S, and trans3d-0-1 for Fe. However, how can I do this?

17

General Questions and Answers / Basis set for Hydrogen

« on: August 29, 2023, 17:03 »

Dear all,

Please, what is the difference between use confined orbital for the Hydrogen atom and use directly the python class HydrogenOrbital? Are there some documentation explain better the HydrogenOrbital class (for example, the mathematical expression of the function )?

18

General Questions and Answers / HSE+U

« on: July 7, 2023, 17:13 »

Dear all,

Please, is it possible in QuantumATK use DFT+U with a Hybrid functional like HSE?

19

General Questions and Answers / QuantumATK doesn't read optimized structure

« on: March 30, 2023, 11:17 »

Dear all,

Please, I am trying to read the optimized structure of a junction but doesn't work. The part of the code is bellow:

device_configuration = nlread(filename='/home/jalmeida/MyProjects/junction/opt.hdf5',
                                                    class_type=DeviceConfiguration,
                                                    object_id='optimizedeviceconfiguration')

However, I got the error:

NL.ComputerScienceUtilities.Exceptions.NLTypeError: The parameter 'configuration' must be an instance of one of the following: MoleculeConfiguration, BulkConfiguration, SurfaceConfiguration, DeviceConfiguration.

The image of the objects is attached. probably I need to declare somehow the 'Optimized Configuration' to describe well where my DeviceConfiguration is. Thanks in advance!

Have a nice day,
SANTOS ALMEIDA, Joseane.