Constraining local magnetic moments
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Task
Constraining the local magnetic moments on an Fe dimer.
Input
POSCAR
Fe dimer
1.00000000000000000
8.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 8.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 8.0000000000000000
2
Cartesian
3.00 0.00 0.00
5.00 0.00 0.00
INCAR
SYSTEM = Fe dimer ISTART = 0 ISYM = 0 LNONCOLLINEAR = .TRUE. MAGMOM = 0 0 3 0 0 3 VOSKOWN = 1 LORBIT = 11 ! mix slowly when increasing LAMBDA # AMIX = 0.1 # BMIX = 0.00001 # AMIX_MAG = 0.2 # BMIX_MAG = 0.00001 # I_CONSTRAINED_M = 1 # RWIGS = 1.0 # LAMBDA = 10 # M_CONSTR = 0 0 1 0 0 1
- Symmetry is switched off (ISYM=0).
- Initially moments for ferromagnetic calculation are initialized.
KPOINTS
k-points 0 Monkhorst Pack 1 1 1 0. 0. 0.
- A single k point in the calculation is sufficient.
Calculation
- By using the initial ferromagnetic initialization of MAGMOM = 0 0 3 0 0 3 we get the following magnetic moments in the OSZICAR file:
... DAV: 20 -0.929676054634E+01 -0.26101E-03 -0.16780E-03 60 0.102E-01 0.537E-02 DAV: 21 -0.929679955346E+01 -0.39007E-04 -0.30319E-04 60 0.590E-02 1 F= -.92967996E+01 E0= -.93047629E+01 d E =0.238900E-01 mag= -0.0006 -0.0003 6.0537
- By using a different initial magnetization of MAGMOM = 0 0 3 0 2 2 the system converges to a ferromagnetic solution:
magnetization (y) magnetization (z) # of ion s p d tot # of ion s p d tot ---------------------------------------- ---------------------------------------- 1 0.018 -0.001 1.071 1.087 1 0.045 -0.003 2.587 2.628 2 0.019 -0.001 1.069 1.087 2 0.045 -0.003 2.588 2.629 ---------------------------------------- ---------------------------------------- tot 0.037 -0.003 2.140 2.174 tot 0.089 -0.007 5.175 5.257
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