Exporting VASP-ready file

General Discussion
1

I wish to export a structure to a format that can be readily used with VASP/ASE. A POSCAR or CIF file would be easiest, but an XYZ file with the periodic boundaries included would be great as well. When I save as an XYZ file, it removes all periodicity from the structure. Is there a good alternative?

1 Like
2

Avogadro supports all file formats from Open Babel including POSCAR, CIF, etc.

https://openbabel.org/docs/dev/FileFormats/VASP_format.html
https://openbabel.org/docs/dev/FileFormats/Crystallography_Formats.html?highlight=cif

3

Thank you for the reply. I apologize if this is trivial, but how can Avogadro be used to export a file in such a format? I see there that the VASP format is read-only.

4

Is this issue settled yet? I am using it on windows and I wanted to save the structure in VASP format with the cell dimension and periodic boundary condition. However, I don’t see that working properly. Any thoughts or comments would be appreciated.

Thanks.
Saikay