[Wien] Partial charges inside atomic spheres

[stargmoon]

Dear Prof. Blaha and wien community,
 
To Prof. Blaha: In your paper Phys. Rev. B vol 67, p075102 (2003), table 1 shows the partial charges for one spin direction calculated inside the atomic spheres. I don't understand why the Cu s charges are larger than 1, and Cu p charges are larger than 3. Is this contradictive to Pauli repulsion principle? If not, what do the partial charges inside the atomic spheres stand for?
 
To wien community: Can we estimate the valence state of each atom in an ionic compound from first-principles calculations? For example, in the case of La2CuO4, if we just consider the neutral condition, we have two possible choices assuming oxygen takes its normal ionic state O2-: 
1, La takes its 2+ valence state, Cu takes its 4+ 
2, La takes its 3+ valence state, Cu takes its 2+ 
Can we determine which one is the most possible choice from our ab inito calculations?
 
Looking forward to your reply.
 
Thanks in advance!
 
Best,
 
Stargmoon

		
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