[CP2K-user] [CP2K:20233] Conversion output file.xyz to cif file with periodic conditions

[Tian Lu]

Hello,

After performing geometry optimization by CP2K you will have a .restart 
file, which contains atomic coordinates and cell information of the last 
step. You can use Multiwfn (http://sobereva.com/multiwfn) to load the 
.restart file, and then choose subfunction 2 of main function 100, you will 
find an option to export .cif file. This is the easiest way.

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/6c28ec70-1841-48ff-b168-82453384c5f7n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240524/a36bb185/attachment-0001.htm>