[DFTB-Plus-User] The InitialCharges do not work in the SCC-DFTB

[jsxz]

Dear Ben,
Thank you for your reply!
I want to investigate the charge change of the incident carbon ion (C2+) when the incident carbon ion (C2+) impinging the carbon nanotube.
The incident carbon ion is set to be C2+, but I find the parameter does not work.
The running result shows the initial charge of the incident carbon ion is about 4.0 in the geom.out.xyz, not 2.0 (C2+).
How to set the parameter?
 

Thanks a lot!

 

 

Sincerely,




Xiaobao


 
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