Dear all,
I use regular NEB method to investigate atom diffusion process. I encounter a convergence problem. I read some papers on NEB methed and knew that the total force acting on an image is the sum of the spring force along the local tangent and the true fore perpendicular to the local tangent ...
Search found 2 matches
- Fri Nov 26, 2010 7:30 am
- Forum: VTSTTools
- Topic: how to find force acting on an image
- Replies: 2
- Views: 104201
- Fri Nov 26, 2010 7:25 am
- Forum: VTSTTools
- Topic: neb.dat problem
- Replies: 1
- Views: 81395
neb.dat problem
Dear all,
Currently, I am investigating H difusion process using VASP 4.6. I use your nebmake.pl script to generate subdirectory 00 ,01,02, …… for NEB calculation. After complete the calculation, I use nebbarrier.pl to obtaine neb.dat. But i find in neb.dat file the second and fourth low are null ...
Currently, I am investigating H difusion process using VASP 4.6. I use your nebmake.pl script to generate subdirectory 00 ,01,02, …… for NEB calculation. After complete the calculation, I use nebbarrier.pl to obtaine neb.dat. But i find in neb.dat file the second and fourth low are null ...