[Pw_forum] NEB Image Continuity

Tone Kokalj tone.kokalj at ijs.si
Tue Jan 26 14:23:42 CET 2016

On Sat, 2016-01-23 at 09:44 -0500, Vic Bermudez wrote:
> I've checked my reaction path by viewing the .axsf output file in
> XCrysDen
> with the setting Display -> Unit of Repetition -> Translational
> Asymmetric
> Unit. I don't see any problem with atoms jumping by one unit-cell
> vector
> between images or with atoms getting too close. I do, however, see a
> few
> atoms jumping when I use Display -> Unit of Repetition -> Unit Cell.

When you check for this issue with xcrysden, you should indeed use the
"Display -> Unit of Repetition -> Translational Asymmetric Unit",
because the other option folds the atoms back to the unit cell.

On the basis of your description, I would assume your path should be

Best regards, Tone

Anton Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

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