Dear Professor Giannozzi, Thank you very much for your help, indeed the spinsq routine does what I need (and testing it within CP gives me good values for <S^2>). If it is not too much to ask, what would be your best quick guess as to where the routine could be interfaced with PWSCF without too much tinkering? I am unfortunately not very familiar with the code structure of QE.
I see from spinsq that it requires the psi, <psi|beta> and rhor. I can't quite figure out the second variable; in cpr.f90 spinsq is called as IF ( tstdout) CALL spinsq ( c0_bgrp, bec_bgrp, rhor ) I believe the first variable is usually called evc in pwscf but I am not sure if bec_bgrp here is the one from becmod in /Modules? Any help is much appreciated! With best wishes, Chris On Tue, 4 Aug 2020 at 21:02, Paolo Giannozzi <p.gianno...@gmail.com> wrote: > 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 > > -- Postdoctoral Researcher Center for Quantum Nanoscience, Institute for Basic Science Ewha Womans University, Seoul, South Korea
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