[CP2K-user] [CP2K:21900] how to convert the xyz file to cif

[Uzma Sattar]

Yes need to make this structure periodic.


On Wed, 15 Oct 2025 at 12:13 PM, Alex Espinoza <alespen13 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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