[CP2K-user] [CP2K:21907] how to convert the xyz file to cif

[Alex Espinoza]

Ok I got a solution: use multiwfn <http://sobereva.com/multiwfn/>. It may 
seem sketchy at first, but trust it. There's this option where you'll input 
your .restart file from your geometry optimization. Then entering '100' for 
'other functions part 1.' Then '2' to export. Then "33" to get .cif. It 
worked for me. If you have a MacBook with intel, I'll glady explain the 
steps to download the program since there can be some issues with 
directories and command-line programs.

On Wednesday, October 15, 2025 at 2:15:47 AM UTC-4 Uzma Sattar wrote:

> Yes need to make this structure periodic. 
>
>
> On Wed, 15 Oct 2025 at 12:13 PM, Alex Espinoza <ales... at gmail.com> wrote:
>
>> You can try translating in VESTA. After trial and error, I changed the 
>> lattice parameters ABC to 2:2:2 and it seems to touch the boundary. I did 
>> this by going Edit > Edit Data > Unit Cell > changing a,b, and c. Just make 
>> sure to remove the bonds, or VESTA may crash. You could also change ABC in 
>> cp2k input files. Is the goal to make this periodic?
>>
>> On Tuesday, October 14, 2025 at 9:39:14 AM UTC-4 Uzma Sattar wrote:
>>
>>> Thankyou for your response. But you see there the structure exist at the 
>>> center of the cell.it does not touch the boundary of the cell and when 
>>> i built supercell from this unit cell no bonds formed between the unit 
>>> cells.please let me help to resolve this issue.Thankyou
>>>
>>>
>>> On Tuesday, October 14, 2025 at 9:20:44 PM UTC+8 Alex Espinoza wrote:
>>>
>>>> I used Vesta. I uploaded and did File > Export data > CIF. Hope this 
>>>> helps
>>>>
>>>> On Tue, Oct 14, 2025 at 12:50 AM Uzma Sattar <uzmasa... at gmail.com> 
>>>> wrote:
>>>>
>>>>> Dear cp2k team.
>>>>> i optimized the structure using the xtb method and log file is in xyz 
>>>>> format.i cannot convert it into cif file or crystal structure.please help 
>>>>> me to do that ,the strucutre file is attached.
>>>>>
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