QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: chethankumar_m on November 27, 2016, 15:27

Title: interlayer distance in classical potential
Post by: chethankumar_m on November 27, 2016, 15:27

hi,
I am calculating Interlayer distance between Graphene-MoS2 heterostructure. using DFT we can calculate Interlayer distance by selecting two atoms from the optimized structure then if we select Z-matrix in builder it will give us the distance between atom.

If we are using classical potential, after adjusting the classical potential parameters how to calculate the distance between two layers.
I am attaching the image of the calculated interlayer distance between Gr-MoS2 using DFT, please let me know if any correction has to be made.

Thank you

Title: Re: interlayer distance in classical potential
Post by: Daniele Stradi on November 28, 2016, 09:16

Apart from the calculator details the rest of an ATK python script should be the same independently on the whether you are using DFT or classical potentials. So you can use the same procedure you have used with DFT.