[CP2K-user] Creating defects in a crystal

Nicholas Winner nwi... at berkeley.edu
Mon Aug 3 05:07:34 UTC 2020


As Travis said, PyCDT and now pymatgen have features for automating point 
defects with VASP. While I cannot provide you with firm release date, I am 
actively working alongside the pymatgen development team to bring Cp2k 
support to the defect functionalities. So keep an eye out and good luck.


On Sunday, August 2, 2020 at 9:51:12 PM UTC-7 Travis wrote:

> Hi,
> There are some pieces of software available for this purpose that hook 
> into Pymatgen (e.g., PyCDT). You can use the output structures in CP2K but 
> any automated analysis features unique to these codes likely require that 
> your calculation be run using VASP.
> -T
> On Sunday, August 2, 2020 at 10:16:36 PM UTC-4 Jeya vimalan wrote:
>> Hi all,
>> Are there any scripts available that can create possible defects in a 
>> crystal  (preferred input in a cif file) in an automated way.
>> If so, can you please share/point it out.
>> Best,
>> Vimal
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200802/06b004c8/attachment.htm>

More information about the CP2K-user mailing list