Can someone tell me how to calculate the total number of electrons from partial density of states (projected on each atom)?



closed as off-topic by AccidentalFourierTransform, Jon Custer, M. Enns, ZeroTheHero, Bill N Aug 17 '17 at 2:07

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The number of electrons is the integral of the density of states up to the Fermi energy. That is because at $T=0$ all states up to the Fermi energy are filled, all above are empty.

Since the total DoS is just the sum of the partial DoS, you can add up all your partial DoS and integrate from $-\infty$ to the Fermi energy.


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