[Wien] check: charge units in aim and lapw5

[Peter Blaha]

> :RHOTOT for IND-ATOM  16  Z= 23.0  CHARGE:  23.00595  -0.00595
> so does this mean that there are 23.00595 electrons within this atomic basin?

Yes, it does.

> In the output of lapw5 (case.rho), is the charge reported in (number of
> electrons per unit volume) or is it in (charge per unit volume) ?

An electron density has the units of  e/Ang^3 or e/bohr^3 (depending on
your case.in5)

                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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