[QE-users] value of S^2 in LSDA

[Christoph Wolf]

Dear all,

I am navigating in circles here, I hope someone can "kick" me in the right
direction ;)

When estimating the "spin-contamination" literature (e.g. JP Malrieu, Chem
Rev 2014, 114, 429 ff) mentions that the degree of contamination is
estimated by the deviation of <BS|S^2|BS> and <HS|S^2|HS> from their ideal
(Ising wave-function type) values. I have a system in which the two
spin-centers seem spatially well-separated and indeed I find that the LDOS
indicates negligible overlap of the magnetic orbitals on the two centers.
However I also wanted to check if the Noodleman condition is satisfied,
e.g. if <S^2>_{HS}-<S^2>_{BS}~(S_max)^2.

However, I can't figure out if this is calculated in PWSCF at some point?
Or does literature suggest to calculate this "by hand" possibly from the
output of the Hubbard U routine where I have account of the individual
electrons?

Any help is appreciated, have a great weekend!

Best,
Chris

-- 
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
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