I used only Wien2k 12.1 for this, but I think this is the same with
13.1: You get the hyperfine coupling constant A in [kG/mu_B] by dividing
the HFF (Fermi-contact or B_orb, depending on which hyperfine coupling
you are interested in) by the corresponding moment (see case.scf). You
probably want to apply either a rather large field (O(100 T)) or do a
fixed moment calculation to enhance the moment above numerical noise.
Make sure that you have a linear relation between moment and hyperfine
field by calculating a few fields (moments). Maybe take at look at
PHYSICAL REVIEW B 85, 214510 (2012), I hope I did get things right
there.
Am 03.12.2013 02:51, schrieb liumin:
Dear all:
I'm trying to perform a calculation with Wien2k 13.1 for the NMR ,
Here I have two questions: the first one, Could the program has the
ability to calculate the Knight shifts of the NMR in metals? The
second one: how can I get the hyperfine coupling A from this program,
I have already calculate the hyperfine parameters, such as HFF,
Borb,Bdip, how can I get the hyperfine coupling A from these
parameters? Thank you very much!
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