Dear all, I have a probably silly question I cannot wrap my head around:
a sixfold coordinated FeO6 gives me quite nice, texbtook like crystal-field split t2g (dxz, yz, xy) and eg (z^2 x^2-y^2) orbitals after running it through projwfc. I am having a hard time interpreting the charges, however: total charge = 14.9828, p = 5.9918, pz= 1.9973, px= 1.9973, py= 1.9973, total charge = 14.9828, d = 6.7326, dz2= 0.4228, dxz= 1.9623, dyz= 1.9623, dx2-y2= 0.4228, dxy= 1.9623, i.e. the t2g are doubly occupied but the eg have half an electron each (~1e in total) which lies above the Ef by ~0.8 eV (i.e. much higher than the broadening which was 0.005 Ry); Is this an "residual" electron from the ligand field and why is it picket up by the eg orbitals? Thanks in advance for your help and time! Best regards, Chris -- Postdoctoral Researcher Center for Quantum Nanoscience, Institute for Basic Science Ewha Womans University, Seoul, South Korea
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