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.rocquefe...@cnrs-imn.fr
<mailto:xavier.rocquefe...@cnrs-imn.fr>>
Organization: IMN Nantes
Reply-To: A Mailing list for WIEN2k users
<wien@zeus.theochem.tuwien.ac.at <mailto:wien@zeus.theochem.tuwien.ac.at>>
Date: Tuesday, July 29, 2014 9:38 AM
To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at
<mailto:wien@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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