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

[jsxz]

Dear Bálint,
I calculate the incident carbon ion (C2+) impinging the carbon nanotube. When I set the charge of the incident carbon ion, but find the charge does not work.
Hamiltonian = DFTB { SCC = Yes SCCTolerance = 1.0e-5 MaxSCCIterations = 100 Mixer = Broyden {} MaxAngularMomentum = { C = "p" } Charge= 2 InitialCharges={ AtomCharge={ Atoms=1 # incident carbon ion ChargePerAtom= 2 # the charge of incident carbon ion, C2+ } }
 Filling = Fermi { Temperature [Kelvin] = 1000.0 } SlaterKosterFiles = { C-C = "C-C.skf" } KPointsAndWeights = SupercellFolding{ 1 0 0 0 1 0 0 0 9 0.0 0.0 0.0 } ReadInitialCharges = No }


The running result shows the initial charge of the incident carbon ion is about 4.0 in the geom.out.xyz, I do not know why it is not 2.0 (C2+).



Thanks a lot!

 

 

Sincerely,




Xiaobao
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