Hi, lammps user.
I am doing a CVD of graphene growth on Ni and Cu substrate. But I am facing a lot of problems. (I am using reactive force field)
- Whenever I do charge equilibrium few atoms get lost
Including charge equilibrium (Putting thermo modify ignore )
– Whenever I try to deposit atoms, it does not deposit. Warning of deposition failure is shown
Including charge equilibrium and including NVE
– The atom deposits but does not interact with the particles, diffuses and leaves the simulation box
Excluding charge equilibrium
- The atom deposits but does not interact with the particles, diffuses and leaves the simulation box
I am not understanding the reasons. I have added the files including the potential files. Can anyone please help me. If you can provide me with a sample script for CVD, It will be really helpful for me.
N.B. I have also tried using the deposition script in lammps example. The same scenario is happening
Thanks in advance
ffield.reax.CHNi (5.85 KB)
inNi.lmp (2.25 KB)
ffield.reax.CCu (15 KB)
inCu.lmp (1.84 KB)