[Wien] Hyperfine field of FCC-Ni

[Shunli Shang]

Dear Pavel Novak,

Thanks for your kind reply. At present I found the solution after reading
your notes on the wien2k web, because I missed to run the "x kgen" again
when the initializtion of the SO coupling for the spin polarized FCC-Ni.

Also to the w2web developer, for the " initso_lapw" there is no hint to run
again the "x kgen" after the new structure generated, but in terminal the
" initso_lapw" script gives hint to run it.

Best regards,
Shunli

----- Original Message ----- 
From: "Pavel Novak" <novakp at fzu.cz>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Saturday, July 10, 2004 10:04 AM
Subject: Re: [Wien] Hyperfine field of FCC-Ni


> 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
> > **********************************************
> >
> >
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>