- Date: 2006/11/21 22:05
- Name: Vasilii Artyukhov
- The DFT problem is not with the band gap, but it is the unoccupied states in the conduction band that are treated incorrectly. Since your doping level is going to be occupied, all the well-known "band gap" errors will concern states that are above it. On the other hand, as your total energy is the integral of energy-weighted DOS over all occupied states, you are going to get the correct value of total energy - as usual in DFT calculations.