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.
neb results analysis
Moderators: Global Moderator, Moderator
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lanjh
neb results analysis
Last edited by lanjh on Wed Apr 09, 2008 7:52 am, edited 1 time in total.
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support_vasp
- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: neb results analysis
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