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 OK. Best regards, Tone -- Anton Kokalj J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel: +386-1-477-3523 // fax:+386-1-477-3822) Please, if possible, avoid sending me Word or PowerPoint attachments. See: http://www.gnu.org/philosophy/no-word-attachments.html _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
