Hi Ravi and SIESTA list, I have been working on implementing the NEB method into SIESTA 2.0.2. At this point, I have a beta implementation which has many options to run. I believe it to be working, but I have only tested a few "known" situations. My implementation does take and initial and final set of coordinates as well as a number of images and moves them towards a MEP.
If a SIESTA developer is willing to privately contact me, I would be more than willing to share my code and would welcome any suggestions, changes, etc. Daniel J. Backlund Texas Tech University - Physics [email protected] ________________________________________ From: [email protected] [[email protected]] On Behalf Of Ravi Agrawal [[email protected]] Sent: Tuesday, March 09, 2010 6:24 AM To: Siesta, Self-Consistent DFT LCAO program, http://www.uam.es/siesta Subject: [SIESTA-L] minimum energy pathways / transition states 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
