My Community

Dear all,

I would appreciate you if you can tell me how to use the nudged elestic band method for transition state research. How to prepare the input file for the work?


Best Regards, rzhuang

please have a look in the online manual, the use of the NEB method is described on page http://cms.mpi.univie.ac.at/vasp/vasp/node150.html
please note that
--) you of course have to use a parallel executable
--) the atomic positions of all atoms in POSCAR should be interpolated between the initial and the final state
--) it is usually most efficient to use ca 4-6 images

Dear admin,

Thank you very much !

Kind regards, rzhuang