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 P...

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-tag...

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 the...

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 NEL...