[Wien] Hyperfine field

[Pavel Novak]

Dear colleague,

last year when searching for a bug, I produced a description of hyperfine
field calculation in WIEN2k. Corresponding .ps file is attached.

Regards

Pavel Novak
_________________________________________________
Dr. Pavel Novak
Department of Magnetism and Superconductivity
Institute of Physics AS CR
Cukrovarnicka 10, 162 53 Praha 6, Czech Republic
tel: +420 2 20 318 532
e-mail: novakp at fzu.cz

On Wed, 18 Oct 2006, Azuma, Hideto wrote:

> Hello, wien2k experts.
>
> Looking at the :HFF value in scf files, it seems that Wien2k program
> gives us the hyperfine field as
>
> :HFF = (8pi/3) x 'bohr magneton' x 'spin density at 1st radial point
> (:RTO)' ---(a).    (am i right?)
>
> In my recognition, wien2k's LCORE program treat the wave function
>  in relativistic sentences even in the usual case ( LSDA or GGA without
> orbital potential nor spin-orbit interaction), so, I am confusing;
>
> 1. Does not the spin density diverge at nuclei?
> 2. How about the validity of formula (a) ?
> 3. Any good references?
>
> My interests is limited in light atoms like oxygen or lithium now, I
> hope
>  relativistic effect is negligible in these case, and :HFF's are good
> value.
> Probably I should learn basic physics more, but I appreciate any
> suggestion.
>
>
> Hideto Azuma, sony corporation.
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