Hello,
This is a technical question about how VASP deals with atoms that move from one side of the cell to the other (usually because of periodic boundary conditions and relaxation of initial and final anchor configurations) in a Nudged Elastic Band run.
I have found a couple of other posts where the answer to this question was no, but I noticed that, at least from the ones I could find, the posts were a few years old (2006, 2007). Is this still the case for vasp 4.6?
Thanks!
NEB and atoms leaving cell
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david6477
NEB and atoms leaving cell
Last edited by david6477 on Thu Apr 02, 2009 6:50 pm, edited 1 time in total.
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NEB and atoms leaving cell
yes. due to the periodic boundary conditions, positions like -0.1 and 0.9 are completely equivalent (in E,...). So, the atoms are placed inside the unit cell (0 ->1 in direct coordinates) in CONTCAR. The only scenario where this has to be taken care of is when one does the interpolation of the atomic positions for the geometries of the IMAGES in the NEB. Therefore, please always check the initial- and the final state positions of the ions before you interpolate them.
Last edited by admin on Fri Apr 10, 2009 3:27 pm, edited 1 time in total.