[Pw_forum] transition state using NEB

[Lorenzo Paulatto]

On 31/01/15 00:13, Ravi Kiran wrote:
> Hi,
>
> I am using neb to calculate activation energy of hydrogen in unit cell 
> of nickel. I have placed hydrogen in octahedral position and I am 
> moving it to another octahedral position as shown below. My question 
> is whether neb can calculates transition state which is tetrahedral 
> site?. I have used a path_thr of 0.01eV with 7 images. I have 
> calculated the activation energy which I am getting is 1.05 eV as 
> shown in output, whereas the experiments indicate 0.42.
> Are you sure that initial and final positions are first-neighbours? 
> The NEB code should produce an axsf file that you can examine with 
> xcrysden to check the path.
>

If it is ok, there are innumerable other possible sources of error, most 
of which we cannot guess from the very limited input/output you provide.

kind regards

-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
+33 (0)1 44 275 084 / skype: paulatz
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