[Wien] Choice of magnetization axis in the case with spin-orbit coupling

[Rocquefelte]

Dear Jianxin

Yes the direction is for the total magnetic moment (thus the sum of spin 
and orbital contribution).

Best Regards

Xavier


Le 29/07/2014 21:40, Zhu, Jianxin a écrit :
> Dear Xavier,
>
> Thanks a lot for the suggestion.
> When we say "such a direction is perhaps experimentally known" and "we 
> impose a given direction in real-space for the magnetic moment 
>  moments when we specify the (h k l) direction", do the magnetic 
> moment mean the total magnetic moment, which is the sum of spin and 
> orbital moments?
> In my system, we have a significant contribution of orbital moment, 
> which is even larger than the spin moment.
>
> Best,
>
> Jianxin
>
> From: Rocquefelte <Xavier.Rocquefelte at cnrs-imn.fr 
> <mailto:Xavier.Rocquefelte at cnrs-imn.fr>>
> Organization: IMN Nantes
> Reply-To: A Mailing list for WIEN2k users 
> <wien at zeus.theochem.tuwien.ac.at <mailto:wien at zeus.theochem.tuwien.ac.at>>
> Date: Tuesday, July 29, 2014 9:38 AM
> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at 
> <mailto:wien at zeus.theochem.tuwien.ac.at>>
> Subject: Re: [Wien] Choice of magnetization axis in the case with 
> spin-orbit coupling
>
>     You must try different directions in order to find the magnetization
>     easy axis.
>     Such a direction is perhaps experimentally know in your case. Thus
>     you
>     can check by considering few crystallographic directions.
>
>     Should I always use positive values for (h k l)?
>     Or should I choose (0 0 1) when I prepare the spin moment to be
>     up, that
>     is, during the stage of "instgen_lapw -ask"
>
>
>     The answer is no. The spin sign (up/down) has no relationship with
>     the
>     direction of the magnetic moment.
>     You are just imposing a given direction in real-space for the
>     magnetic
>     moments when you specify the (h k l) direction.
>
>     Cheers
>
>     Xavier
>
>
>
>     Le 29/07/2014 16:04, Zhu, Jianxin a écrit :
>
>         Dear Peter and Wien2k users,
>
>         For the spin-orbit case, when we run initso_lapw, we are
>         prompted to
>         choose the moment direction
>
>         ---->Please select the direction of the moment ( h k l )
>
>         I notice that the choices of e.g.,  (0  0  1) and (0  0  -1)
>         give slight
>         different values.
>         In particular, when I choose (0  0  1), I obtain from LDA+U+SO
>
>         :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.32640
>         :MMI001: MAGNETIC MOMENT IN SPHERE   1    = -4.71648
>
>         :ORB001:  ORBITAL MOMENT:  0.00000  0.00000  4.59939
>         PROJECTION ON M
>         4.59939
>
>         while with (0 0 -1), I obtain from LDA+U+SO with the rest of
>         conditions
>         the same
>
>         :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.34861
>         :MMI001: MAGNETIC MOMENT IN SPHERE   1    = -4.72342
>
>
>         :ORB001:  ORBITAL MOMENT:  0.00000  0.00000  4.52838
>         PROJECTION ON M
>         -4.52838
>
>
>         Should I always use positive values for (h k l)?
>         Or should I choose (0 0 1) when I prepare the spin moment to
>         be up, that
>         is, during the stage of "instgen_lapw -ask"
>         select spinpolarization up, dn or non-magnetic ( u, d, n )
>         u
>
>         while (0 0 -1) when I prepare the spin moment to be down, that
>         is, during
>         the stage of "instgen_lapw -ask"
>         select spinpolarization up, dn or non-magnetic ( u, d, n )
>         d
>
>
>         I appreciate if you can share your thought.
>
>
>
>         Thanks,
>
>         Jianxin
>
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