fractional CHARGE

Xiaoming Wang wxia... at
Wed Jan 3 14:08:55 UTC 2018


It seems that the parameter CHARGE only accepts integer values. Now, I'd 
like to calculate the energy of a periodic system as a function of 
factional charge. For self-interaction free functionals, the total energy 
curve between two integer charge states should be linear. I want to confirm 
this for my case. So is there a way to calculate fractional charged systems?

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