[Pw_forum] projwfc partially occupied levels above Fermi level

[Carlo Nervi]

Dear Chris,
what kind of system are you studying? [Fe(H2O)6]3+ is a high-spin, whereas
[Fe(CN)6]3+ is a low-spin system.
Depending on the strength of the field you should have low spin or high
spin.
I guess you have to point out the magnetic properties explicitly in the
input file.

Carlo



2017-11-23 8:00 GMT+01:00 Christoph Wolf <wolf.christoph at qns.science>:

> 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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-- 

------------------------------------------------------------
Prof. Carlo Nervi carlo.nervi at unito.it  Tel:+39 0116707507/8
Fax: +39 0116707855      -      Dipartimento di Chimica, via
P. Giuria 7, 10125 Torino, Italy.    http://lem.ch.unito.it/
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