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 <[email protected]>: > 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 > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- ------------------------------------------------------------ Prof. Carlo Nervi [email protected] 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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