[Pw_forum] a not reasonable initial path for NEB calculation
giannozz at democritos.it
Sun Mar 29 19:54:17 CEST 2009
On Mar 29, 2009, at 16:14 , lfhuang wrote:
> I am calculating the diffusion barrier of atomic H on graphene
> layer using NEB method. The first_image and last_image correspond
> to structures with a H atom on top of two nearest C atoms,
> respectively. However, the interpolated initial path is not
> reasonable that there are some largely displaced C atoms in the
> configurations between first and last images, because [...]
...the C atom in the first and the last image were not ordered in the
> In addition, I use the QE-3.2.3 version
no longer supported, use it at your own risk.
> Could anyone help me? I'd like to appreciate any good advice!
I think xcrysden should be able to visualize the path
Paolo Giannozzi, Democritos and University of Udine, Italy
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the users