Dear All, I am trying to calculate for the band gap of LaFeO3 which is antiferromagnetic.
The spin polarization is described using spin up (0.5) and spin down (-0.5) as shown below in the &SYSTEM namelist. &SYSTEM ibrav = 0, celldm(1) = 1.88972599, nat = 22, ntyp = 5, ecutwfc = 30, ecutrho = 180, occupations='smearing', smearing='fermi-dirac', degauss=0.003, nbnd=110 nspin=2, starting_magnetization(1)=0.5, starting_magnetization(2)=-0.5, After running scf and nscf calculations, the nscf output from which the eigenvalue gap is read from generates two set of k bands at different k-paths; one for spin up and the other for spin down. The eigenvalue gap (HOMO LUMO gap) obtained from each of the spins is slightly different. My concern here is that I am not sure which eigenvalue gap to choose. Almost all literature I have seen does not report the spin state from which that value was calculated from. Any advise please!!!!!! Thanks Isaac .. Isaac Wiafe Boateng |Graduate Student Department of Chemistry, Theoretical and Computational Chem. Lab KNUST, Kumasi - Ghana +233 (0) 275 632712 Alt. e-mail: [email protected]
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