[Wien] How to check the charge in the case.scf file?

[Stefaan Cottenier]

>  Hi, I want to check the scf file on the atom to find out if it in in
> its 
> normal charge. For example 2+ or 3+. 
> But it shows" CTO001: total charge in sphere 1(La) = 54.3695
>               CTO002: total charge in sphere 2(Cd) = 46.8238..." what
> is 
> this mean? The electron in the sphere? Is that differ with the RMT
> valus we 
> set from the start?

Yes, these charges are the charges in a sphere with as radius the Rmt 
that has been set in case.struct.

Note that these formal charges +2,+3 etc. are rather names for two 
qualitatively different situations, and do not mean that in one state 
exactly an integer number of 2 electrons will be missing and in the 
other 3. If you want to convince yourself about that, then calculate 
the easy case of NaCl and see how many electrons get transferred from 
Na to Cl: not 1 but rather 0.1 ...

Stefaan