VASP has a tag NEDOS, which helps specify the # of points on which the DoS is evaluated. Other than that, we have EMIN and EMAX, which help decide the range of energy in which DoS is evaluated at NEDOS evenly spaced grid-points. This procedure misses the exact fermi energy point, at least in all of my calculations. Is there a way to make the code explicitly calculate DoS at the Fermi energy? I wish to avoid interpolation due to certain concerns as relayed here.
Let me suggest a simple answer, although I am not convinced you will get anything sufficently different for the fermi level than just using a converged grid.
- Consider a range of energies such as 10 eV.
As a rule, you should always hit the middle point doing this and the middle point is the Fermi level since you defined it that way. This should work in essentially any DFT calculator.