UT theoretical chemistry code forum

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 ...

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?

Exactly the kind of of answers i expect~~

Thx a lot for sharing~~~

and

--Happy study!

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 ...