ABINIT Discussion Forums

Hello, I have been calculating PDOS of Ni3C using PAWs in abinit. The carbide is known to be paramagnetic and abinit also gives this result when calculating the total DOS. However, when I perform a spin-polarized calculation (abinit correctly reports no magnetization) with prtdos=3 the spin channels...

Hello, i am trying to calculate the projected DOS for Ni3C using PAW. While getting the compete DOS worked fine, the projections are wrong. For one, the integrated DOS at the Fermi energy is a multiple of the number available electrons, for all atoms. Also the DOS for the spin up and down channels h...