Simulating Twisted Bilayer Graphene (tBLG) with GPUMD: Issue with Combining Potentials

[akabli-younes]

Dear Developers,

I am trying to simulate twisted bilayer graphene (tBLG) using the latest version of GPUMD, aiming to reproduce results from existing studies and to compare them with the results I have already obtained using LAMMPS.

However, I am facing difficulties when using a combination of LJ (Lennard-Jones) or ILP (interlayer potential) with the Tersoff potential. While the simulation works well when using only the Tersoff potential, issues arise when I try to combine it with either LJ or ILP.

the potential files for reference.
C_15.txt
ilp_tmd_sw_ILP_HBNC_oywg_2018.txt
Does anyone have experience with using these potentials together in GPUMD or advice on resolving this issue? Any suggestions or insights would be greatly appreciated!

[BBBuZHIDAO]

Hi, it is so sorry that the ILP in the newest version is just for TMD system. Actually the potentials are ILP and SW. So now this ILP could not simulate graphene. 😢
But you can use the old version where LJ could combine the Tersoff for tBLG. (v3.3.1)

[BBBuZHIDAO]

Hello, these days GPUMD has updated a new hybrid potential NEP+ILP for graphene and h-BN systems. It could be used to simulate tBLG, too. The usage is in #835 and will update in official doc later. May this method could help you! If any other questions, please feel free to let me know!