Problems with VASP (Computational Materials)

Vasp transition state theory tools

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graeme
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Re: Problems with VASP (Computational Materials)

Post by graeme »

Looking at the structural change is a good idea. The xyz program that you mention is in our tsase package, and would need to be installed in your python distribution for that to work. I would suggest looking at the CONTCAR (the final configuration) as compared to the POSCAR (the initial configuration) to see what changed in your calculation. You can also read the XDATCAR which will contain a sequence of configuration that can be viewed as a movie.
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