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 _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum