[Pw_forum] NEB calculation

[Ngoc Linh Nguyen]

Nay Lin wrote:
> Dear all,
>  
> I am using NEB to calculate the adatom diffusion barrier on metallic 
> surface.
>  
> Do I need to relax the first and last image in separate calculations 
> before writing the input file for NEB calculation with intermediate 
> images?
Yes, because the first and last images will be frozen during NEB 
optimization.
> Or can be done automatically in single NEB file? What is the criteria 
> for convergence?
It is "path_thr", see in PW input to know more about it.
> (i.e. is it the third column of output file (image   energy(eV)       
> *error(eV/A)*     fronze) ?
Yes, it is

Good luck

Linh
>  
> regards
> Richard Lin
>  
>  
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 Nguyen Ngoc Linh, PhD Student
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