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tangential force in TST calculation

Posted: Mon Jan 29, 2007 9:17 pm
by dido
Sorry, fellows, it's a TST question again--

Trying 4-images TST search using NEB, but when i check OUTCAR of each individual images, the tangential force increased as calculation goes--which i think is abnormal. (one increased from -1. to + 27. )

Anybody have ideal what's been going on?

tangential force in TST calculation

Posted: Thu Mar 08, 2007 7:59 am
by admin
please check what is going on during the relaxation (XDATCAR files)
the possible reasons for this behavior I can think of are
1) in the POSCAR file of the IMAGES: maybe, one atom moves across the cell boundary (eg from -0.02 to 0.99), in the geometries of the initial and final states. This would yield an unreasonable path for this respective atom.
2) check if POTIM should be chosen smaller