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neb results analysis

Posted: Wed Apr 09, 2008 7:52 am
by lanjh
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

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

Re: neb results analysis

Posted: Wed Sep 11, 2024 1:55 pm
by support_vasp

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP