sorry, I corrected IMAGE settings on the server.
Thanks, I will try the nebmoive.pl.
Search found 3 matches
- Fri Feb 01, 2008 1:35 am
- Forum: VTSTTools
- Topic: Abnormal NEB energy and Convergence problem
- Replies: 9
- Views: 104338
- 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)
- 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 ...
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 ...