[CP2K-user] [CP2K:12232] CP2K output cif file for converged structure?

Krack Matthias (PSI) matthi... at psi.ch
Tue Sep 17 12:51:43 UTC 2019

Hi Stephen

It seems that is still an open issue: https://github.com/cp2k/cp2k/issues/177


From: cp... at googlegroups.com <cp... at googlegroups.com> On Behalf Of Stephen Vicchio
Sent: Dienstag, 17. September 2019 14:40
To: cp2k <cp... at googlegroups.com>
Subject: [CP2K:12232] CP2K output cif file for converged structure?


Is there a way for CP2K to write the final converged structure as a .cif file? I've checked the manual online, but couldn't find anything if CP2K is capable.


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