[Wien] Magnetic dipole term and Orbital polarization

[Pavel Novak]

you need the radius in denominator. For this you have to put the negative 
integer in RINDEX.

Regards Pavel Novak

On Wed, 13 Apr 2011, gimbert at cemes.fr wrote:

> Dear Pavel Novak, dear Peter Blaha,
>
> I thank you for your replies to my message.
>
> Concerning the difference between spin moments in scf and scfdmup files:
> indeed, the difference is due to the contribution of orbitals s and p, thank
> you for this information.
>
> Concerning the magnetic dipole term Tz: I have always a problem with that. 
> For
> the radial part, I used RINDEX = 1 (which corresponds to a constant radial
> part) and LSINDEX = 8 as you have told me, but the result which I obtained
> for bulk hcp Co is high, while it should be nearly zero: I obtained 3.3
> instead of 0.014 (Wu, Freeman, J. Magn. M. Mat. 200, 498 (1999)) or instead
> of -0.003 (with Wien97, Komelj, PRB 66, 140407, 2002). I tried with other
> values of RINDEX but the results are worse (and I think that the magnetic
> dipole term Tz does not depend on a radial function, doesn't it?)
> I think I have used the correct succession of commands to obtain this too 
> high
> value of Tz:
>
> runsp_lapw -p -so -i 100 -cc 0.00001 -ec 0.0000001
> x lapw0
> x lapw1  -up
> x lapw1  -dn
> x lapwso -up
> x lapw2 -c -up -so
> x lapw2 -c -dn -so
> x lapwdm -up  -so -c
> x lcore -up
> x lcore -dn
> x mixer
>
> and I have checked that this succession of commands (with RINDEX = 1 and
> LSINDEX = 3) give values for the spin and orbital moments of hcp Co close to
> litterature.
>
> The  file Co.indmc which I used is the following:
>
> -10.                      Emin cutoff energy
> 1                       number of atoms for which density matrix is
> calculated
> 1  1  2      index of 1st atom, number of L's, L1
> 1 8           r-index, (l,s)index
>
> Do you have an idea why the value of Tz which I obtain is so bad, and how I
> can process to make a correct calculation?
>
> Thank you for your help,
>
> Florian Gimbert
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