I am trying to produce NEB simulations with IBRION = 3 and POTIM = 0 in order to disable the minimizer from VASP. I think the IOPT = 3 optimizer from VTST is optimal for my desired NEB simulation. I am investigating the hopping of a Na particle from one vacancy to another.
My problem is that you first need to relax your general structure with ISIF = 3 and than create and relax your initial and final image with ISIF = 2. But if I relax these structures with POTIM = 0, which is necessary as they should stay the same throughout the whole process, the Na particles do not move at all during the first two relaxations. How can you resolve this problem, as the goal for the first general relaxation is to relax the volume of the supercell, which does not happen if the Na atoms do not move? Thanks in advance!
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