Constraining local magnetic moments: Difference between revisions

Revision as of 14:09, 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

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

To the list of examples or to the main page

@@ Line 3: / Line 3: @@
 ----
 *{{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}}