[Pw_forum] a not reasonable initial path for NEB calculation

Paolo Giannozzi 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  
same way.
>      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

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