[Wien] NMR and Hyperfine coupling

[刘敏]

Dear professor pieper:
 It's so kind of you. The paper which you sent to me is very useful, thank you very much!
 Best wishes
 min liu 
 

在2013-12-03 17:31:27,刘敏<liumin at iphy.ac.cn>写道：
> 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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