Andrey, I'm afraid that the number of valence electrons for oxygen is really 6. 2s^2 2p^4.
2007/10/17, Semichaevsky, Andrey <[EMAIL PROTECTED]>: > > Konstantin, > Oxygen valence is 2, not 6. > So the number of electrons per molecule is 3*2 (In) + 2*3 (O) =12. > The total number of bands for 16 molecules is 12*16 /2 = 96 bands. > But Siesta gives us 192 bands... > Andrey > > > > > > In2O3 lattice unit cell includes 80 atoms per unit cell in the bixbyite > Ia3 structure. > > This corresponds to 16 In2O3 "molecules", each having 8 electrons, > > Number of valence electrons is 2x3(for In)+3*6(for O)=24 > 16 units x 24 = 384 electrons > 384 / 2 =192 bands > > Regards > K >
