Hi All Siesta users, I am interested in calculating energy barrier between two different configurations of an atomic structure. Is there any subroutine implemented in SIESTA which can probe the "minimum energy path" for the transition (like nudged elastic band or some other implementation?) ?
>From the previous posts, it seems like that researchers have attempted to implement it in SIESTA. But, I do not know the current status. I also noticed that there is an option for doing "constrained" minimization, but I am not sure how that can be used if I have ~100 atoms in my structure and all or 25% of which are rearranging to yield the final configuration. Thanks and Regards, Ravi -- PhD Candidate Espinosa Research Group Mechanical Engineering Northwestern University 2145 Sheridan Road, Tech Bldg. Evanston, IL 60208 - 3111 Phone: (847) - 467 - 7673
