Constraining local magnetic moments: Difference between revisions

Revision as of 15:15, 14 March 2017

Description: constraining the local magnetic moments on an Fe dimer.

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

To the list of examples or to the main page

@@ Line 45: / Line 45: @@
 .00  0.00  0.00
 </pre>
-== Used INCAR Tags ==
-{{TAG|AMIX}}, {{TAG|AMIX_MAG}}, {{TAG|BMIX}}, {{TAG|BMIX_MAG}}, {{TAG|I_CONSTRAINED_M}}, {{TAG|ISTART}}, {{TAG|ISYM}}, {{TAG|LAMBDA}}, {{TAG|LNONCOLLINEAR}}, {TAG|LORBIT}}, {{TAG|M_CONSTR}}, {{TAG|MAGMOM}}, {{TAG|RWIGS}}, {{TAG|SYSTEM}}, {{TAG|VOSKOWN}}
 == Download ==