[Wien] spin moment in case.scf and case.scfdmup

[Peter Blaha]

Check case.scf2up/dn. From the differences in these files you can also get
the spin moment (and also decomposed into s,p,d,.. from :QTLxxx)
It should agree with lapwdm.

Am 05.01.2012 15:53, schrieb Bin Shao:
> Dear all,
>
> I intend to calculate the orbital moment and MAE by using Force theorem. First I did a self-consistent calculation then did the non-scf calculation with different magnetization
> directions by using the commands as following.
>
> x lapwso -up -p -orb -c
> x lapw2 -up -p -so -c
> x lapw2 -dn -p -so -c
> x lapwdm -up -p -so -c
>
> (-orb for using GGA+U in the system)
>
> In this way, I obtain the orbital moment in the case.scfdmup file, for example
>
> ----------------------------------------------------------------------------------------------------------------------------
> :ORB001:  ORBITAL MOMENT: -0.00187  0.00855  0.49744 PROJECTION ON M  0.49744
> :SPI001:  SPIN MOMENT:  -0.00002   0.00008   1.90505 PROJECTION ON M  1.90505
> ----------------------------------------------------------------------------------------------------------------------------
>
> however, I found there is a difference (about 0.5 muB) between the spin moment in case.scfdmup and case.scf produced by the scf calculation.
>
> ----------------------------------------------------------------------------------------------------------------------------
> :MMI001: MAGNETIC MOMENT IN SPHERE   1    =    2.45641
> ----------------------------------------------------------------------------------------------------------------------------
>
> I have searched the maillist and found the answer to the difference provided by Prof. Novak
>
>           in LAPWDM you calculate the spin moment from selected electrons only (usually d or f),
>         while moment in the sphere is the sum from all electrons: you can check it by running
>         LAPWDM for all s,p, d and f states.
>
> But I think the spin moment from s, p states would not larger than 0.5 muB. So how the difference comes from? spin orbit coupling?
>
> Any suggestion will be appreciated, thank you in advanced.
>
> Best,
>
>
> --
> Bin Shao, Ph.D. Candidate
> College of Information Technical Science, Nankai University
> 94 Weijin Rd. Nankai Dist. Tianjin 300071, China
> Email: bshao at mail.nankai.edu.cn <mailto:bshao at mail.nankai.edu.cn>
>
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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