Hi Dada, I also have the similar problem, I find that some of the images even have lower energies than the 0th one (barrier is negative), but my 0th was fully relaxated before i do the NEB,and should be the minimum point.
is it because of the accuracy is not high enough, since i use EDGIGGF=-0.5 ...
Search found 3 matches
- Tue Apr 09, 2013 1:16 pm
- Forum: VTSTTools
- Topic: NEB image has lower energy than the fixed initial point
- Replies: 3
- Views: 92847
- Tue Apr 09, 2013 1:07 pm
- Forum: VTSTTools
- Topic: share a sample script
- Replies: 2
- Views: 82043
Re: share a sample script
thanks for your kind sharing,Neutrino.
In my later running, i found my some of images are not correct, and that vasp stop to output .
In my later running, i found my some of images are not correct, and that vasp stop to output .
- Fri Mar 22, 2013 2:46 am
- Forum: VTSTTools
- Topic: share a sample script
- Replies: 2
- Views: 82043
share a sample script
Hi All,
I just installed the C-NEB, and tried to run my own job, however seem always stuck after the job ran for several iterations(stop to update the stdout/OUTCAR), i didn't know whether it was a convergence issue, or the my INCAR / the compiling was not correct.
if any one can share a sample job ...
I just installed the C-NEB, and tried to run my own job, however seem always stuck after the job ran for several iterations(stop to update the stdout/OUTCAR), i didn't know whether it was a convergence issue, or the my INCAR / the compiling was not correct.
if any one can share a sample job ...