[Wien] NMR and Hyperfine coupling

[pieper]

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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