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.

Download

4_5_Fe_dimer.tgz

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