[Pw_forum] projwfc partially occupied levels above Fermi level

[Christoph Wolf]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20171123/40c884ec/attachment.html>