[Wien] HFF

[Pavel Novak]

In WIEN97 orbital and spin-dipolar contribution was calculated using the
program AVERX. The difference between AVERX and LAPWDM is that AVERX
calculates the hyperfine field coming from all electrons of given atom,
while LAPWDM only from electrons with specified orbital numbers L.
I note that the contact hyperfine field is notoriously underestimated in
all DFT based calculations, including WIEN. The underestimation is quite
large (once we tried Gd, not Ce). I believe that HF  orbital contribution
and contact field will be parallel for Ce, the final result will
(probably) be still smaller than the experiment.

Regards
Pavel

_________________________________________________
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 Tue, 31 May 2005, Stefaan Cottenier wrote:

>
> >Thank you for your valuable comment. Yes, I have
> >calculated only Fermi contact hyperfine field taking
> >gradually spin-orbit interaction into account. I am
> >going now to apply LDA+U where lapwdm will be also
> >self consistently applied.
> >
> >
> Note that even with LDA+U you still have to run lapwdm with the '3 3'
> and '3 5' options after the scf cycle to get the orbital and dipolar fields.
>
> >However, we could calculate HFF using wien97 code
> >where LDA+U and so lapwdm were not implemented, right?
> >
> >
> The :HFF label in wien97 had the same meaning: only the contact field. I
> don't remember any more whether orbital and dipolar fields could be
> calculated already in that version, but if it could be done it was not
> by lapwdm but by a program with another name (but similar content),
> which had to be run after the scf cycle as well.
>
> Stefaan
>
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