UT theoretical chemistry code forum

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

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?

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