exporting optaxxx to cif

[job314]

This post is deleted!

[job314]

I suppose CIFPRT is for this purpose, I was just wondering if it will print the geometry of the last optimization cycle

[aerba]

job314 Yes, it should print the geometry of the last optimization step. Please, be aware that the CIFPRT and CIFPRTSYM options are not as general as one would like them to be. For systems where the primitive and crystallographic cells differ, they may result in an incomplete list of atoms. In those cases, I recommend switching symmetry off with the SYMMREMO option in combination with TESTGEOM, just to generate the .cif files correctly.