[Wien] Hyperfine field of FCC-Ni

[Shunli Shang]

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

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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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