<DIV>Dear Prof. Blaha and wien community,</DIV>
<DIV> </DIV>
<DIV>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?</DIV>
<DIV> </DIV>
<DIV>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-: </DIV>
<DIV>1, La takes its 2+ valence state, Cu takes its 4+ </DIV>
<DIV>2, La takes its 3+ valence state, Cu takes its 2+ </DIV>
<DIV>Can we determine which one is the most possible choice from our ab inito calculations?</DIV>
<DIV> </DIV>
<DIV>Looking forward to your reply.</DIV>
<DIV> </DIV>
<DIV>Thanks in advance!</DIV>
<DIV> </DIV>
<DIV>Best,</DIV>
<DIV> </DIV>
<DIV>Stargmoon</DIV><p>
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