UT theoretical chemistry code forum

Posted: **Wed Sep 23, 2009 4:54 pm**

Hi,all

is it required that the atoms in different NEB images should be in the same supercell? Or their positions may differ according to PBC?
Thank you.

Posted: **Wed Sep 23, 2009 5:01 pm**

There so be no issue for a path where an atom that leaves one side of the cell and enters the other. This being said atom 1 in image 1 must always be atom 1 in image 2.

UT theoretical chemistry code forum

NEB images

NEB images

Re: NEB images