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Constraining local magnetic moments

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Revision as of 11:49, 5 June 2012 by Mmars (talk | contribs) (Created page with 'Description: ---- *INCAR <pre> SYSTEM = Fe dimer ISTART = 0 ISYM = 0 LNONCOLLINEAR = .TRUE. MAGMOM = 0 0 3 0 0 3 VOSKOWN = 1 LORBIT …')
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Description:


  • 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
  • KPOINTS
k-points
0
Monkhorst Pack
  1   1   1
  0.  0.  0.
  • 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

Download

4_5_Fe_dimer.tgz


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