My Community

Considering a simple system with two Fe ions:

My POSCAR file:
Fe
1.00000000000000
8.0000000000000000 0.00000000000000 0.0000000000000000
0.0000000000000000 8.00000000000000 0.0000000000000000
0.0000000000000000 0.00000000000000 4.0000000000000000
2
Direct
0.5000000000000000 0.5000000000000000 0.0000000000000000
0.5000000000000000 0.5000000000000000 0.5000000000000000

My INCAR file:
IALGO=38
EDIFF=1E-05

EDIFFG = -0.05

ISMEAR=-5
ISPIN=2
SIGMA=0.1
NSW=0
IBRION=2

LPLANE = .TRUE.
NPAR = 1
LSCALU = .FALSE.
NSIM = 4
LREAL=AUTO
ISIF=2
ENCUT=400
PREC=accurate
MAGMOM= 2 0 0 1.17557050458 1.61803398875 0

LORBIT=11
#LWAVE=F

LSPIRAL=.TRUE.

#LASPH=.TRUE.

QSPIRAL = 0.0 0.0 0.3

LZEROZ=.TRUE.

LNONCOLLINEAR =.TRUE.

ISYM=0


Setting LORBIT=11,
I found the following in the OUTCAR file:

magnetization (x)

# of ion s p d tot
----------------------------------------
1 0.060 0.027 2.497 2.584
2 0.060 0.027 2.496 2.584
------------------------------------------------
tot 0.120 0.054 4.994 5.168



magnetization (y)

# of ion s p d tot
----------------------------------------
1 0.000 0.000 0.000 0.000
2 0.000 0.000 0.000 0.000
------------------------------------------------
tot 0.000 0.000 0.000 0.000



magnetization (z)

# of ion s p d tot
----------------------------------------
1 0.000 0.000 0.000 0.000
2 0.000 0.000 0.000 0.000
------------------------------------------------
tot 0.000 0.000 0.000 0.000

But the results seem inconsistent with those specified by "MAGMOM":
MAGMOM= 2 0 0 1.17557050458 1.61803398875 0

I guess the magnetization (M_x, M_y, M_z) given in the OUTCAR file refers to that in the local spin coordinate system, instead of global coordinate system: the magnetization in the global coordinate system should be
M_x(global) = M_x cos(2pi*q.R) + M_y sin(2pi*q.R)
M_y(global) = M_y cos(2pi*q.R) + M_x sin(2pi*q.R)
M_z(global) = M_z
In the current case, q=(0,0,0.3), R(second iron)=(0.5, 0.5, 0.5)
In this way, it will agree with the input magnetizations.
Is this right?

Thank you in advance.
<span class='smallblacktext'>[ Edited ]</span>

From the OUTCAR, I found
number of electron 16.0000000 magnetization 4.0000000 0.0000000 0.0000000
number of electron 16.0000000 magnetization 4.0000000 0.0000000 0.0000000
augmentation part 16.0000000 magnetization 4.0000000 0.0000000 0.0000000
number of electron 16.0000000 magnetization 4.0000000 0.0000000 0.0000000
augmentation part 16.0000000 magnetization 4.0000000 0.0000000 0.0000000
number of electron 16.0000000 magnetization 4.0000000 0.0000000 0.0000000
augmentation part 16.0000000 magnetization 4.0000000 0.0000000 0.0000000
number of electron 16.0000000 magnetization 4.0000000 0.0000000 0.0000000
augmentation part 16.0000000 magnetization 4.0000000 0.0000000 0.0000000
number of electron 15.9999984 magnetization 3.8730565 0.0000365 0.0000000
augmentation part 7.9604835 magnetization 2.5410569 -0.0001275 -0.0218157
...
number of electron 15.9999984 magnetization 5.3856716 -0.0002200 0.0000000
augmentation part 8.4400544 magnetization 3.7888938 -0.0001542 -0.0040599

This might indicate that the definition of the direction of magnetic moment by MAGMOM is different from that used in OUTCAR.
Could anyone tell me what is exactly happening?