[CP2K-user] Creating defects in a crystal

Travis polla... at gmail.com
Mon Aug 3 04:51:11 UTC 2020


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.


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
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