[ase-users] info NEB+Siesta

[marc]

Hello Tommy,

I have never used NEB calculation before so I'm not sure what you want 
to get.
I started to run the calculations and the neb.traj file is written. 
Opening it with the ase -T gui command gives me a movie with the 
molecule moving. Is it what you want to get?

Best,
Marc

On 06/28/2017 11:16 AM, Tommaso Francese via ase-users wrote:
> Dear all Asusers,
>
> I am pretty newbie in the Ase world. I was trying to run a NEB calculation making use of the Siesta code. I made use of a template for the Orca code, properly modified. The code runs fine, but when I try to visualize the output via ASE-gui with the NEB module, nothing is reported.
>
> I don’t know where the error lies, can you kindly help me fix this problem?
>
> Here I provide the script for the running the NEB coupled with Siesta, and the two input files (react.traj and prod.traj) that are interpolated for creating the NEB path. They latter contains the toy model I am testing.
>
> Thanks a lot for the help,
> It ’s extremely important.
>
> Best,
> Tommy
>
>
>
>
>
>
> Here also the pseudos for the Siesta (they are in testing mode):
>
>
>
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