[Wien] Hyperfine field
Azuma, Hideto
Hideto.Azuma at jp.sony.com
Wed Oct 18 11:11:21 CEST 2006
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.
More information about the Wien
mailing list