There is a simple routine in CP that estimates the amount of "spin contamination": CPV/src/spinsq.f90. Hope this helps (but I am not sure it will!)
Paolo On Sun, Jul 26, 2020 at 8:36 AM Christoph Wolf <wolf.christoph@qns.science> wrote: > 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 > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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