[Pw_forum] Hyperfine calculations - Extrapolation of spin density
rpigliapochi at gmail.com
Mon Aug 11 16:05:06 CEST 2014
I've been running some NMR calculations via the GIPAW module and I would
like to ask a question concerning the hyperfine tensor: would it be
possible to have the difference density of spin-up and spin-down electrons
at position r explicitly output? I believe the hyperfine coupling constant
A is calculated from it - n_s (r) - as in Bl*ö*chl, Phys. Rev. B, 2000.
Thank you all for the attention,
PhD Candidate | Grey Research Group
University of Cambridge
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