Considering charge on vacancies in cp2k

anurag vohra anu... at gmail.com
Wed May 24 23:04:38 CEST 2017


Hi,

I wonder if charge on vacancies (singly or doubly negatively charged) can 
be considered in bulk Ge using cp2k. As far as I know charge on the total 
system can be changed but doesn't it assures charge is localized at vacancy 
or it is evenly distributed over the system?

I would like to study formation energies for vacancies with different 
charges in bulk Ge system, does anyone has idea how to do this in cp2k? Any 
sort of help is appreciated.

Regards,
Anurag 
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