UT theoretical chemistry code forum

Thank you very much.
It is OK now :)

Dear all
For a NEB calculation, i used the script nebmake.pl. This is a diffusion reaction of O atom from an adsorbed site.
But i think this script didnt give me the right interpolated geometries. Because they are very different from the POSCAR1 and POSCAR2 and possible reaction path.

Here are the ...

In that calculation the two bottom layers were frozen.
Now i've prepared a new INCAR file

SYSTEM = neb
IMAGES = 8
ISTART = 0
SPRING = -5
ICHARG = 1
ISYM = 0
NELM = 60
NELMIN = 8
PREC = Normal
LREAL = Auto
NSW = 150
IBRION = 3
POTIM = 0.2
NPAR = 1
EDIFFG =-1e-03

It's written in manual that EDIFFG ...

I divided my initial and final geometries into 8 mid-geometries. And I finished my neb calculation with this INCAR
SYSTEM = neb
IMAGES = 8
ISTART = 0
SPRING = -5
ICHARG = 1
ISYM = 2
NELM = 60
NELMIN = 8
PREC = HIGH
LREAL = .TRUE.
NSW = 150
IBRION = 2
NPAR = 1
EDIFFG =-1e-03


But now at the end of ...

Dear Graeme
Thank you for your attention to my problem. I've changed the parameters and I'll check the results again according to your advices.

Hi everyone,

I want to learn the usage of NEB method and i have been trying to do a NEB calculation for the transition state of a molecule on (100) surface.
But i faced with some problems. I prepared an INCAR file :
SYSTEM = Butonol
IMAGES = 8
ISTART = 0
SPRING = -5
ICHARGE= 1
ISYM = 2
NELM = 60 ...