[xcrysden] tot_charge

[E.M.]

Ok I think I got it.

The problem is I was confusing a reaction with solid state band 
structure calculations!!!.
If  I am doing PO3, the charge of the molecule is (-1) however this 
makes 5+6*3=23 electrons,
if I do  tot_charge=-1, then the number of electrons is renormalized to 
24 and I would be
doing  PO3 + (1e-)  not the same as the PO3 molecule I want.

For the state of the molecule I just have to use multiplicity and I am 
set, n spin should be better for cases were
I got unpaired electrons, how about that?

Peace

Edu