[Pw_forum] spin splitting

[vtmtrinh at caltech.edu]

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