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
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dido
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tangential force in TST calculation
Last edited by dido on Mon Jan 29, 2007 9:17 pm, edited 1 time in total.
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admin
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tangential force in TST calculation
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
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
Last edited by admin on Thu Mar 08, 2007 7:59 am, edited 1 time in total.