ABINIT Discussion Forums

I have tried making paw pseudopotential files with atompaw to use in GW calculations. When I did this, I found that the calculated band gap is smaller than when using norm-conserving pseudopotentials (which may be true) and the convergence with the number of bands gives the wrong behavior, almost no...

The calculation of the quasi-particle energies are calculated using an assumption that one can make a linear continuation of the quasi-particle energies from the Kohn-Sham energies along with the derivate of the self-energy. This approximation only works if the self-energy is linear in the energy, s...