tangential force in TST calculation
Posted: Mon Jan 29, 2007 9:17 pm
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?
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?