[ase-users] Exchange mechanism at step edge surface with EMT

[Jens Jørgen Mortensen]

On 02/27/2018 12:19 PM, Abid Channa wrote:
> Hey ASE users,
>
> Apology for this cross question. I am trying to calculate *MEP by 
> doing NEB calculations at step surface via exchange process*.
> Is there any reference tutorial or some scripting example. I have 
> clear understanding of this process and theory but I am little bit 
> weak in scripting language. I am finding such scripting example for 
> exchange process.

Take a look at this exercise:

https://wiki.fysik.dtu.dk/ase/tutorials/selfdiffusion/al110.html

Jens Jørgen

>
> Thanks in advance.
>
>
> /___________________________________
> /
> ABID  ALI
> *
> *          University of Iceland
>