In spin-polarized calculation,total magnetic moment can be fixed to a specific value using NUPDOWN
tag. In non-colinear spin calculation, tag I_CONSTRAINED_M = 1 or 2
and can be used to contained direction and magnitude of magnetic moment. Neither of above two tag can fix local magnetic moment to fixed value. Is there any way to fix local magnetic moment to specific value? or Kindly suggest some changes in INCAR
given below
POSCAR
3.50
1 0 0
0 1 0
0 0 1
Fe
4
Direct
0 0 0
0.5 0.5 0
0.5 0 0.5
0 0.5 0.5
SYSTEM = FCC
ISTART=0 # start new job
ICHARG=2 # 2 for atom
INIWAV=1 # initial wave function
ENCUT= 400.00 eV # Energy cut-off for calculation
LREAL= Auto # real space projection .FALSE.
LCHARG= .FALSE # no charge file output
ALGO=F
PREC=A
NCORE=8
KPAR=4
MAGMOM=0 0 1 0 0 -1 0 0 1 0 0 -1
ISYM=-1
LWAVE= .FALSE # no wavefile output
ISMEAR = 1; # tetrahedron method with Bloech 1 correction
SIGMA = 0.1 # smearing value
ISPIN=2 # Spin Polarisation
NELM=200 # Maximum number of iteration
NELMIN=3 # Minimum number of iteration
NSW=300 # number of step for ionic update
EDIFF=1E-4 # stopping criteria for electronic update
EDIFFG=-0.02
ISIF=3
IBRION=2
LORBMOM = .TRUE.
#NUPDOWN=0
I_CONSTRAINED_M=2
LNONCOLLINEAR = .TRUE.
M_CONSTR= 0 0 1 0 0 -1 0 0 1 0 0 -1
#ADDGRID=T
LORBIT=11
OUTPUT OSZICAR
2 F= 0.65080119E+03 E0= 0.65080992E+03 d E =0.678114E+03 mag= 0.8391 -0.2230 -1.7841
3 F= -.31196102E+02 E0= -.31191802E+02 d E =-.388330E+01 mag= -5.0040 10.2547 2.8772
4 F= -.31256210E+02 E0= -.31248490E+02 d E =-.394341E+01 mag= -5.0955 10.5249 2.6127
5 F= -.31250190E+02 E0= -.31243811E+02 d E =-.393739E+01 mag= -5.0849 10.5771 2.5370
6 F= -.31248427E+02 E0= -.31241528E+02 d E =-.393563E+01 mag= -5.0749 10.5611 2.5074
7 F= -.31256719E+02 E0= -.31250763E+02 d E =-.394392E+01 mag= -5.1238 10.5592 2.4966
8 F= -.31241928E+02 E0= -.31235361E+02 d E =-.392913E+01 mag= -5.1036 10.5743 2.4683
9 F= -.31250870E+02 E0= -.31243907E+02 d E =-.393807E+01 mag= -5.1712 10.5782 2.3745
10 F= -.31230308E+02 E0= -.31233397E+02 d E =-.391751E+01 mag= -4.8791 10.5239 2.3687
11 F= -.31234520E+02 E0= -.31229874E+02 d E =-.392172E+01 mag= -4.8841 10.4645 2.4477
12 F= -.30748687E+02 E0= -.30743533E+02 d E =-.343589E+01 mag= -4.8649 10.4377 2.2561
```