UT theoretical chemistry code forum

hello, Sir!
I have performed a neb run now. The Incar file is as follows
SYSTEM=NH2-H
ENCUT=420
ENAUG=700
ISTART=1;ICHARG=2
ISMEAR=2; SIGMA=0.2
NSW=600
POTIM=0.05
IBRION=3
ALGO=V
GGA=91
PREC=medium
LWAVE=.FALSE.
LCHARG=.FALSE.

ICHAIN = 0
IMAGES = 4
SPRING= -5.0
LCLIMB = .TRUE.
LTANGENT= .TRUE.
.

Now I checked the results, and found the neb.dat file gives the following results :
0 0.000000 0.000000 0.000000 0
1 1.655292 0.794083 -2.991783 1
2 3.314092 1.983367 -0.269760 2
3 4.973704 2.863259 -0.004253 3
4 5.980563 2.106869 0.630218 4
5 6.986842 1.841780 0.000000 5

And the nebef.dat gives
0 0.00976500 -437.78920000 0.00000000
1 0.03649400 -436.99511700 0.79408300
2 0.03529800 -435.80583300 1.98336700
3 0.03076600 -434.92594100 2.86325900
4 0.02990300 -435.68233100 2.10686900
5 0.00996100 -435.94742000 1.84178000


Can you tell me whether my results is good ? Thank you very much.

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That looks just fine. It would be good to set a convergence criteria, such as
EDIFFG=-0.01

If you do this and run a little longer, you can make sure that your barrier of 2.86 eV does not change.

Also, please don't cross-post to the vasp forum. This is a good place for transition state calculations using our code, and all other questions can be address on the vasp forum.

Thank you very much. In fact, the covergance of force and energy didn't change after 300 steps. I want to do find the transition, whether I can use the high point in this curve, or I need to run a dimer calculation ?

Since you are using the climbing-image, the highest energy image along the band will converge to the saddle point.