Solid-Solid heterostructure (Si/Dia) simulation issue at the interface of two materials

[kzadnan]

Hello. I trained a deepmd potential for Si/Diamond interface. I also trained previously the potential on a MTP potential (it runs well with that potential) .But in deepmd, I am facing simulation error at the interface of two materials (mingling of atoms and liquid like beahvior). Could anyone help me on this? I have attached the test results and as well as the simulation error in lammps.



input.json
input_v2_compat.json

[poyaii]

Hi . It seems like you have considered a smaller cut-off radius. Usually, in interface structures, a larger cut-off radius is considered. Have you performed the DFT-D3 calculations? Also, the structure used in AIMD is very important. Could you share all the structures (POSCARS ,Cifs ....) you used in the AIMD calculations so we can examine them further?

[kzadnan]

INCAR.txt
out.txt
POSCAR.txt
These are the aimd inputfile, output of results, structure of the interface.

[kzadnan]

I am not sure about DFT-D3 calculations. I have tried larger cutoff but it did not work well.