[DFTB-Plus-User] waveplot

[Vladimir Yushkevich]

Dear dftb+ users,



I have one question according to “waveplot” output. For my system (metallic
slab) I studied two files - total charge density and charge density
difference. According to manual the total charge is the sum of neutral
charge and the charge difference. I wonder to know what is the neutral
charge? For example I can obtain neutral (free atomic) charge for single
atom in large supercell and than to construct the superposition to make a
neutral charge for my system (by the way if I use an option
TotalAtomicDensity=True only the empty density file is created). The
problem is that this superposition is not equal to difference between total
charge and charge difference. Could somebody comment this moment?


-- 
Best regards, Vladimir Yushkevich
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