NEB images

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gump_813
Posts: 25
Joined: Sat Mar 14, 2009 3:29 am

NEB images

Post by gump_813 »

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.
dano
Posts: 39
Joined: Sat Nov 05, 2005 12:04 am
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Re: NEB images

Post by dano »

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.
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