QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: ATK-user-zuox on December 15, 2015, 06:00

Title: transmission-spectrum output differences running on cluster using VNL-ATK2015
Post by: ATK-user-zuox on December 15, 2015, 06:00

Hello,i tested the example on the quantumwise website-Transmission spectrum of a graphene nanoribbon with a distortion  on our cluster by parallel computing(i watched the viedo and follow the steps and set the same parameter as it sets).I found the apparent differences of  transmission-spectrum output  .Hope anyone can explain it , thanks a lot .

Title: Re: transmission-spectrum output differences running on cluster using VNL-ATK2015
Post by: Umberto Martinez on December 15, 2015, 16:02

You used a different basis set.
You should use the Cerda.graphite and Hoffmann for Carbon and Hydrogen respectively:

Code

basis_set = [
    HoffmannHuckelParameters.Hydrogen_Basis,
    CerdaHuckelParameters.Carbon_graphite_Basis,
    ]

Title: Re: transmission-spectrum output differences running on cluster using VNL-ATK2015
Post by: ATK-user-zuox on December 16, 2015, 03:20

Thank you very much for your reply to this thread.I changed the basis sets  as you said  and fixed the problem.