[CP2K-user] [CP2K:18336] fractional charges

ling chen ling.chen at adelaide.edu.au
Tue Jan 17 00:38:17 UTC 2023

Hi there! 

I would like to add fractional charges to the calculation system when 
running CP2K, similar to the use of NELECT=XXX.X in VASP. The command 
CHARGE is currently known to add only integer charges. 

Can anyone suggest any way to do it?

Thank you very much!!!

Kind Regards,
Ling Chen

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