[CP2K-user] [CP2K:20941] Calculation of charged defects

'Junyu' via cp2k cp2k at googlegroups.com
Tue Dec 3 13:39:10 UTC 2024


Dear all,

I am a new user of cp2k and would like to ask some questions.
How can CP2K be used to calculate the excited states of semiconductors 
containing charged defects?
If I want to calculate a structure with both neutral and charged defects, 
how do I set it up?
Can you provide an example file of '.inp '?
Looking forward for the reply.

Kind Regards,
Junyu.

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