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

[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
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