[Wien] Hyperfine field of FCC-Ni

[Pavel Novak]

Dear Shunli,

I am sorry for postponed reaction , but after having holidays I had to
sift through few hundred of emails. I go for a conference next week, but
after that I could look in the problem. Please send me your ni.tar.gz
directory.

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 Tue, 15 Jun 2004, Shunli Shang wrote:

> Dear Pavel Novak and other wien2k users,
>
> I have a question about the spin dipolar contribution to hyperfine field
> (HFF) of pure cubic metals, such as for FCC Ni.
>
> To calculate the HFF of FCC-Ni, I used the same input parameters as those in
> user guide, and used the LSDA as exchange correlation potential in order to
> compare the results shown in Novak's paper: PRB 67, 140403 (2003).
>
> After "runsp_lapw -so -cc 0.001", I performed the following calculations: "x
> lapwdm -c -so -up", where the last line shown in *.indmc files is "3  3" and
> "3 5" for orbital and dipolar contributions respectively.
>
> The results of HFF are:
> HFF (contact) = -109 KGAUSS =-10.9 Tesla
>
> HFF (orbital) =(-0.43744+4.86796-0.00014)= 4.4 Tesla
> atom         L      upup            updn          dndn         total
> :XOP001  1   -27.65788     0.00000    27.22044  -0.43744
> :XOP001  2    -2.92285     0.00000     7.79081     4.86796
> :XOP001  3    -0.00029     0.00000     0.00015    -0.00014
>
> HFF (dipolar)= (-0.25930-2.56054-0.00005)= -2.8 Tesla
> atom        L       upup          updn           dndn          total
> :XOP001  1     1.28263     0.00000    -1.54193    -0.25930
> :XOP001  2    -1.52552     0.00000    -1.03502    -2.56054
> :XOP001  3     0.00047     0.00000    -0.00052    -0.00005
>
> The properties HFF(contact) and HFF(orb) are almost the same as Novak's
> results, but the HFF(dip) has large value instead of zero. Could you please
> tell me how to get the correct dipolar contribution to HFF?
>
> Thanks for your help!
>
> Best regards,
> Shunli
>
> **********************************************
> Dr. Shunli Shang
> Laboratory of Materials Science
> Delft University of Technology
> Rotterdamseweg 137, 2628AL, Delft
> The Netherlands
> Tel:  +31-15-278 8397
> Fax: +31-15-278 6730
> **********************************************
>
>
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