How to Convert xyz file to POSCAR for a Cluster?

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Tim Würger

Hey Nisar,

how exactly did you convert the xyz file to a POSCAR via VESTA? The "problem" with xyz files is that they do not contain information about your box size which is a crucial part of a POSCAR file. VESTA still can display xyz files, but visualizing a POSCAR file derived from an xyz file without adding further information about the box will probably result in an error as you encountered.

I hope this clears things up.

Cheers

Tim