[lammps-users] Different results using ReaxFF & AI-REBO potentials?


The ReaxFF potential is reported to reproduce stable graphite, diamond and carbon nanotube structures and even the formation of carbon-nanotube-like species*. I'm seeing different results when I compare AI-REBO and ReaxFF calculations for a (10,0) carbon nanotube. The configuration is stable for AI-REBO but explodes under ReaxFF. My question is: Is there something wrong with my input script or configuration file?

Attached to this email is a zip file, "ReaxFF-AI-REBO test.zip", containing the following files:

"in.script.txt" - Input script contains commented/un-commented Reax/AI-REBO sections
"1PristineCNT(ReaxFF | AI-REBO)" - Configuration files for Reax/AI-REBO
"out.script.txt(ReaxFF | AI-REBO)" - Output files from Reax/AI-REBO runs
Reax/AI-REBO potential files

Thanks for you help!

Nicholas J. Lee


ReaxFF-AI-REBO test.zip (54.7 KB)