[Wien] Too large orbital polarization with orbital polarization potential Vop

[Gerhard H Fecher]

You may not compare directly the values of the orbital moment you find with 
Wien to those with other programms. The reason is that your values will most 
probably depend on the RMT settings (you can try to go from nearly touching 
spheres to smaller ones to see what I mean.) So check how much magnetic 
moment you have in the interstitial.
Most probably the orbital to spin moment ratio may be good to be compared.
Note that the integration algorithm in FPLMTO as used in the PRB you mention 
is different. 



Am Dienstag, 30. August 2005 09:30 schrieb yasuharu_shiraishi at fujifilm.co.jp:
> Dear Wien-users,
> 
>   Now I calculate FePt ternaly ordered alloy on spin-polarization
>   with spin-obit interaction and orbital polarization potential Vop.
>   I want to calculate orbital moment accurately as possible as I can.
>   I calculate orbital moment of FePt on spin-polarization
>   with spin-orbit interaction and orbital polarization.
>   Orbital polarization potential Vop is calculated by ab-initio.
>   Outcome is as follows.
> 
>   Fe   0.298
>   Pt   0.054
> 
>   Orbital  moment  of FePt in other paper(Physical Review B, 63, 144409) is
>   as follows.
> 
>   Fe   0.110
>   Pt   0.048
> 
>   I  think  orbital moment of FePt (especially Fe) in my calculation is too
>   large.
>   I think because coefficient of Vop is too large.
>   If I use half value of coefficient of Vop which calculated by ab-initio,
>   outcome of orbital moment is as follows.
> 
>   Fe  0.113
>   Pt  0.048
> 
>   So I can get almost same value of this paper.
>   I think calculation of Vop by ab-initio in WIEN2k is too large.
>   So I think I can not calculate orbital moment with orbital polarization
>   by ab-initio in WIEN2k.
>   Is it Ok?
>   Best regards.
> 
> 
> 
>   Structure of FePt is as follows.FePt is metal.
> 
>   Fe  (0.0  0.0  0.0)
>   Pt  (0.5  0.5  0.5)
> 
> 
>   My case.inorb file is as follows.
>   2.  2.  0.      nmod, natorb,ipr
>   PRATT, 1.0     mixmod,amix
>   1  1  2        iatom,nlorb,lorb
>   2  1  2        iatom,nlorb,lorb
>   1              nmodop
>   1              Ncalc
>   1              Ncalc
>   0.  0.  1.      direction of M in terms of lattice vectors.
> 
> 
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