Dear PWSCF Users, Does any of you know how to calculate spin splitting using QE? More clearly, if I have 2 structures (Si 8-atom cell), one at equilibrium and the other one with atoms being displced according to phonon mode. I would like calculate the energies of the spin up and down. There are 2 concerns that I have: (i) The difference in eneries for these 2 states is too small. Can we get to that level of accuracy by using QE. (ii) how to do it (how to fix spin up and down).
Any suggestion would be appreciated. Thank you, MyTrinh Vo Computation group JPL/CalTech
