i am running NEB by using the final coordinates keyword. Both states are minimized but i cannot reach any convergence. I am using ReaxFF and tried different parameters. Even after 200k steps i still couldnt reach any convergence with 24 partitions on 2 proc.
The log file shows that my pathangle for the first replica is “nan’” and for the last one. What could be the issue here ? I am reading my minimized states with matlab to write the state file. The precision is set to 15 so that should not be the issue.
Attached you can find my input file, log file, data files and reaxFF file.