Constraining local magnetic moments: Difference between revisions

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*{{TAG|INCAR}}
*{{TAG|INCAR}}
<pre>
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  
{{TAGBL|SYSTEM}}        = Fe dimer
# AMIX          = 0.1
{{TAGBL|ISTART}}        = 0
# BMIX          = 0.00001
{{TAGBL|ISYM}}          = 0
# AMIX_MAG      = 0.2
{{TAGBL|LNONCOLLINEAR}} = .TRUE.
# BMIX_MAG      = 0.00001
{{TAGBL|MAGMOM}}        = 0 0 3  0 0 3
{{TAGBL|VOSKOWN}}      = 1
{{TAGBL|LORBIT}}        = 11
 
! mix slowly when increasing LAMBDA  
# {{TAGBL|AMIX}}         = 0.1
# {{TAGBL|BMIX}}         = 0.00001
# {{TAGBL|AMIX_MAG}}     = 0.2
# {{TAGBL|BMIX_MAG}}     = 0.00001
 
# {{TAGBL|I_CONSTRAINED_M}} = 1
# {{TAGBL|RWIGS}}          = 1.0
# {{TAGBL|LAMBDA}}        = 10
# {{TAGBL|M_CONSTR}}        = 0 0 1  0 0 1


# I_CONSTRAINED_M = 1
# RWIGS          = 1.0
# LAMBDA          = 10
# M_CONSTR        = 0 0 1  0 0 1
</pre>


*{{TAG|KPOINTS}}
*{{TAG|KPOINTS}}

Revision as of 14:09, 14 March 2017

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


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


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

Used INCAR Tags

AMIX, AMIX_MAG, BMIX, BMIX_MAG, I_CONSTRAINED_M, ISTART, ISYM, LAMBDA, LNONCOLLINEAR, {TAG|LORBIT}}, M_CONSTR, MAGMOM, RWIGS, SYSTEM, VOSKOWN

Download

4_5_Fe_dimer.tgz


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