VASP and ABINIT give different bandstructures?
Posted: Wed Oct 15, 2014 1:14 pm
Dear all,
I tried to plot the electronic bandstructure and electron DOS with ABINIT. I saw a metallic nature in them based on Fermi level fixed from the tbase3_5.out at the end of the GS SCF calculations. However, the same calculation with VASP showed it to be an insulator agreeing with published reports. Can someone clarify why this discrepancy is seen..? Is it because VASP calculations used PAW potential and ABINIT used fhi98pp..(TM)?
Sincerely,
Uma
I tried to plot the electronic bandstructure and electron DOS with ABINIT. I saw a metallic nature in them based on Fermi level fixed from the tbase3_5.out at the end of the GS SCF calculations. However, the same calculation with VASP showed it to be an insulator agreeing with published reports. Can someone clarify why this discrepancy is seen..? Is it because VASP calculations used PAW potential and ABINIT used fhi98pp..(TM)?
Sincerely,
Uma