Which xtbpath output is final result?

[NanoscaleSimulations]

Dear everyone,

I am new to use reaction path methods and especially with xtb.
I was just wondering, when i run a 'xtb Start.xyz --path End.xyz --input path.inp', which output file contains the correct reaction path? I get a lot of outputs all called xtbpath_0.xyz, xtbpath_1.xyz ... etc.
I am trying to automate some calculations, and i need to know which file to open up to show the reaction animation, when the computation is done. Also is there a way to only get the final result as an output?

Kind regards
Zan

[gorges97]

Dear Zan,

the final, refined reaction path is in the xtbpath.xyz file. However, the status of the reaction path finder in xtb is highly experimental and not really reliable. I would recommend to use a more robust method like NEB in ORCA.

Kind regards
Johannes

[NanoscaleSimulations]

Dear Johannes

Thank you so much for clarifying this for me.
My current work requires very fast and very approximate computations as i am trying to use atomic simulations to explain basic chemistry to middle-grade school students. That is why i am trying the xtbpath method as it seems very fast (finished in a few seconds) and i just need a rough idea about energies in reactions. So far, NEB has been too slow for me (at least through ASE). But i will take a look at ORCA as i am open to trying new things.

Kind regards