How to visualise XDATCAR in VESTA ?

[Ruslan Kevorkyants]

Hi everyone. I do appreciate beautiful Vesta. What I miss (or may be I just don't know how to do it) is a possibility to visualise VASP trajectories (XDATCAR file). I am aware of, for instance, VMD (reads XDATCAR directly) or Jmol (XDATCAR can be easily converted into multiple entry xyz), but both of them display neither periodic boxes nor (even more important in my case) periodic images. What I see is artificially broken molecules (at the periodic box boundaries). The problem is that I am actually looking for broken molecules, but not in artificial way. Instead, during chemical reaction. This is very confusing :)

thanks in advance !

[Dr. Yash Pal]

Dear Ruslan,

You should have Ovito software.

You can see all frame of XDATCAR with this tool and do alot more.

Best regards

On Fri, 19 Aug 2022, 14:33 Ruslan Kevorkyants, <ruslan.ke...@gmail.com> wrote:

Hi everyone. I do appreciate beautiful Vesta. What I miss (or may be I just don't know how to do it) is a possibility to visualise VASP trajectories (XDATCAR file). I am aware of, for instance, VMD (reads XDATCAR directly) or Jmol (XDATCAR can be easily converted into multiple entry xyz), but both of them display neither periodic boxes nor (even more important in my case) periodic images. What I see is artificially broken molecules (at the periodic box boundaries). The problem is that I am actually looking for broken molecules, but not in artificial way. Instead, during chemical reaction. This is very confusing :)

thanks in advance !

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