Search found 3 matches

by enola
Tue Apr 09, 2013 1:16 pm
Forum: VTSTTools
Topic: NEB image has lower energy than the fixed initial point
Replies: 3
Views: 10826

Re: NEB image has lower energy than the fixed initial point

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, an...
by enola
Tue Apr 09, 2013 1:07 pm
Forum: VTSTTools
Topic: share a sample script
Replies: 2
Views: 10713

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 .
by enola
Fri Mar 22, 2013 2:46 am
Forum: VTSTTools
Topic: share a sample script
Replies: 2
Views: 10713

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,...