Search found 3 matches

by Yuanxi
Fri Feb 01, 2008 1:35 am
Forum: VTSTTools
Topic: Abnormal NEB energy and Convergence problem
Replies: 9
Views: 104338

Re: Abnormal NEB energy and Convergence problem

sorry, I corrected IMAGE settings on the server.

Thanks, I will try the nebmoive.pl.
by Yuanxi
Thu Jan 31, 2008 12:02 pm
Forum: VTSTTools
Topic: Abnormal NEB energy and Convergence problem
Replies: 9
Views: 104338

Re: Abnormal NEB energy and Convergence problem

The force is also incredibly large (etc -1070 ev/Angst)
by Yuanxi
Thu Jan 31, 2008 11:50 am
Forum: VTSTTools
Topic: Abnormal NEB energy and Convergence problem
Replies: 9
Views: 104338

Abnormal NEB energy and Convergence problem

Hi,
I performed a NEB calculation.
But in OUTCAR, I found all images
had unreasonably lower energies (-1E6) comparing with the energies
of endpoints (-1E3). I used the POSCARs in 01 to 04 directory to perform energy
calculation, and obtained normal energy. What's the problem ?

I pasted the ...