[Pw_forum] Treatment of spin polarization in hybrid functionals

[Hande Ustunel]

Dear QE community,

We have a system in which one obtains nonzero magnetization using regular
GGA. From what we read in literature, nonzero magnetization is supposed to
emerge only with hybrid functionals. My concern stems from the fact that in
the initial, preliminary calculation in QE done using traditional,
non-hybrid functionals, the system obviously comes up
spin-unpolarized. Would this bias the rest of the EXX correction
calculations? The spin-polarization in our system is rather delicate and
I'm worried that we would never get a spin-polarized state with this sort
of a calculation.

I'd be happy to hear any thoughts.

Best wishes,
Hande Toffoli


--
Hande Toffoli
Department of Physics
Office 439
Middle East Technical University
Ankara 06531, Turkey
Tel : +90 312 210 3264
http://www.physics.metu.edu.tr/~hande