[CP2K-user] [CP2K:21899] how to convert the xyz file to cif

[Alex Espinoza]

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.
>>>
>>> -- 
>>> 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+uns... at googlegroups.com.
>>> To view this discussion visit 
>>> https://groups.google.com/d/msgid/cp2k/dc5629fd-3ed9-4015-8e3c-fb9be4d95f06n%40googlegroups.com 
>>> <https://groups.google.com/d/msgid/cp2k/dc5629fd-3ed9-4015-8e3c-fb9be4d95f06n%40googlegroups.com?utm_medium=email&utm_source=footer>
>>> .
>>>
>>

-- 
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 visit https://groups.google.com/d/msgid/cp2k/b315c81f-c9a2-400c-bbf4-fc0a8dabd26cn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20251014/c33f558f/attachment.htm>