Force acting on one of the images in CL-NEB is huge

[kambiz]

Hi dear all,

My nebef.pl results show this after 200 electronic cycle:

0 0.00000000 -251.49423800 0.00000000
1 0.08026200 -251.13039000 0.36384800
2 0.08919400 -250.65757900 0.83665900
3 0.16627700 -251.13418700 0.36005100
4 5.31365100 -249.68733300 1.80690500
5 0.00000000 -251.26829100 0.22594700

I dont know why the force acting on image 4, is so huge.

This is my INCAR:

ISTART = 0
ICHARG = 2

ISPIN = 2
MAGMOM = ...

ENCUT = 450
ISMEAR = 1
SIGMA = 0.1
NELM = 100
EDIFF = 1E-4
ALGO = F

ICHAIN = 0
IMAGES = 4
SPRING = -5
LSCALAPACK = .FALSE.
EFIRST = -251.48
ELAST = -251.26

GGA = PE
VOSKOWN = 1
NBANDS = 230
LREAL = .TRUE.
ADDGRID = .TRUE.
PREC = Medium

NSW = 550
IBRION = 3
POTIM = 0.15
EDIFFG = -0.05

LMAXMIX = 4
ISYM = 0

LDAU = .TRUE.
LDAUTYPE = 2
LDAUL = ...
LDAUU = ...
LDAUJ = ...
LDAUPRINT = 2

I appreciate any help,

Regards

[cenwanglai]

What are about the distances of the image 4 to 3 and 5?
Have you check the conformation of 4 image? It seems to be reasonable?

[kambiz]

Hi,

Thanks for your reply,

the distance between 04 and 05 is 0.75 and between 04 and 03 is 0.54.

After another 50 electronic cycle, the nebef.pl result is like this:

0 0.00000000 -251.49423800 0.00000000
1 0.09064600 -251.14159900 0.35263900
2 0.07513300 -250.66078300 0.83345500
3 0.28208700 -251.13475600 0.35948200
4 2.61138400 -250.78820100 0.70603700
5 0.00000000 -251.26829100 0.22594700

It seems that the force acting on image 04 is decreasing.

Cheers