I am trying to run spin polarised DFT calculation in Quantum ESPRESSO on system Co2MnSi. I kept starting magnetization for all these three species as,
starting_magnetization(Co) = 0.3, starting_magnetization(Mn) = 0.5, starting_magnetization(Si) = 0.2,
I have used the fact that Cobalt has 3 valance electrons in up, hence positive 0.3. Similarly for Mn and Si.Convergence is not achieved even after 100 iterations using these values as starting magnetization.
1)Is this the wrong assumption I am using for initialising starting_magnetization? If yes, What should be right fact for choosing initialization value?
2)Can I also use 'tetrahedra' smearing for magnetic systems?
Please clarify my doubts!