[Wien] unit, volume and charge?

[Peter Blaha]

> Which is the unit of electron density in case.scf
> file, e/a.u^3 or e/Ang^3? 

It is e/a.u.^3

> :NTO001: TOTAL   CHARGE IN SPHERE  1 = 43.6183708

This is the charge insite an atomic sphere of radius RMT (see struct file)

> Another question, I found the "density at nucleus" of
> the first layer is samller than others, but the
> "charges" of the first one is the biggest? If they use
> same volume to get charge from "electron density", I
> think the samller "electron desity" will get smaller
> "charge". 

The charge at the nucleus does not necessarily correspond to the charge
inside the sphere. E.g. a p or d-charge does not contribute the the charge
at the nucleus !

                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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