Thank you for your suggestions, I have read Voter’s paper ( J Chem Phys, 112, 9599(2000)) again, I try to simulate the example about diffusion on the surface Ag(100). But I got a strange result, as is shown here,
STEP CPU N M STATUS Barrier Margin t_lo delt_lo 311550 | 6574.862 | 1 | 15 | DF | 0 | 0.843 | 9109070514 | 216452.729 |
311550 | 6574.862 | 2 | 15 | E | 0 | 0 | 9109286966 | 216452.729 |
316550 | 6606.801 | 2 | 0 | DF | 0 | 0 | 9109286966 | 5000 |
316550 | 6606.801 | 3 | 0 | E | 0 | 0 | 9109291966 | 5000 |
431200 | 7184.133 | 3 | 0 | DF | 0.478 | 0 | 9109291966 | 11975905845 |
431450 | 7187.26 | 3 | 1 | D | 0.478 | 0.117 | 9109291966 | 12002599872 |
I am very stange about the the barrier is zero. I don’t know why there is a zero barrier, is it wrong in NEB or something else?
I check these results in the log.neb again, I find that the EBF is zero, but when I calculate it as the Manual say( the forward energy barrier is the potential energy of the highest replica minus the energy of the first replica) the result is not zero. It’s very strange, I don’t know whether the algorithm is wrong or something else. Here is the part of results in log.neb file: