Search found 4 matches

by DIDO
Tue Jan 30, 2007 6:57 pm
Forum: VTSTTools
Topic: tangential force in TST calculation
Replies: 7
Views: 21445

First, sorry about posting similar threads on both forum--i didn't know those two forums are related--i've been working on this TST thing for a while but couldn't get it work, so i was really in a rush to figure out the answer~~~ Thanks for answering--here are the INCAR setups--i'm working on small ...
by DIDO
Mon Jan 29, 2007 11:00 pm
Forum: VTSTTools
Topic: tangential force in TST calculation
Replies: 7
Views: 21445

tangential force in TST calculation

I'm 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?
by DIDO
Tue Jan 23, 2007 4:42 pm
Forum: VTSTTools
Topic: TST calculation IS and FS
Replies: 2
Views: 8184

Thx a lot ~~~

Exactly the kind of of answers i expect~~

Thx a lot for sharing~~~

and

--Happy study!
by DIDO
Mon Jan 22, 2007 5:39 pm
Forum: VTSTTools
Topic: TST calculation IS and FS
Replies: 2
Views: 8184

TST calculation IS and FS

A dumb question: when you do a TST calculation, say, placing a molecule over a surface, how do you choose the initial state(do you just ramdomly place the molecule 5A away from the surface or does it have to be a optimized geometry?) About FS, a really naive question: anyone would like to share the ...