[CP2K-user] [CP2K:20236] Conversion output file.xyz to cif file with periodic conditions

[K.AK]

Thank you for  Joshua Edz, Tian Lu.

I will try to operate the recommended software and python code.

Thank you very much for your help.

Best regards, 
K.AK.

2024年5月25日土曜日 13:03:08 UTC+9 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.
>

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