View source for Constraining local magnetic moments

{{Template:Magnetism}}

== Task ==

Constraining the local magnetic moments on an Fe dimer.

== Input ==

=== {{TAG|POSCAR}} ===
<pre>
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
</pre>

=== {{TAG|INCAR}} ===

 {{TAGBL|SYSTEM}}        = Fe dimer
 {{TAGBL|ISTART}}        = 0
 {{TAGBL|ISYM}}          = 0
 {{TAGBL|LNONCOLLINEAR}} = .TRUE.
 {{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

*Symmetry is switched off ({{TAG|ISYM}}=0).
*Initially moments for ferromagnetic calculation are initialized.

=== {{TAG|KPOINTS}} ===
<pre>
k-points
0
Monkhorst Pack
  1   1   1
  0.  0.  0.
</pre>

*A single k point in the calculation is sufficient.

== Calculation ==

*By using the initial ferromagnetic initialization of {{TAG|MAGMOM}} = 0 0 3 0 0 3 we get the following magnetic moments in the {{TAG|OSZICAR}} file:
 ...
 DAV:  20    -0.929676054634E+01   -0.26101E-03   -0.16780E-03    60   0.102E-01    0.537E-02
 DAV:  21    -0.929679955346E+01   -0.39007E-04   -0.30319E-04    60   0.590E-02
    1 F= -.92967996E+01 E0= -.93047629E+01  d E =0.238900E-01  mag= -0.0006 -0.0003  6.0537

*By using a different initial magnetization of {{TAG|MAGMOM}} = 0 0 3 0 2 2 the system converges to a ferromagnetic solution:
  magnetization (y)                          magnetization (z)
 # of ion     s       p       d       tot   # of ion     s       p       d       tot
 ----------------------------------------   ----------------------------------------
   1        0.018  -0.001   1.071   1.087     1        0.045  -0.003   2.587   2.628
   2        0.019  -0.001   1.069   1.087     2        0.045  -0.003   2.588   2.629
 ----------------------------------------   ----------------------------------------
 tot        0.037  -0.003   2.140   2.174   tot        0.089  -0.007   5.175   5.257

*A penalty functional is added to the system, driving the integrated local moments into the desired directions, when the following steps are modified in the input (beware the penalty functional contributes to the total energy):
**Switching on constraints on magnetic moments ({{TAG|I_CONSTRAINED_M}}=1).
**Setting integration radius to determine local moments ({{TAG|RWIGS}}=1.0).
**Weight in penalty functional ({{TAG|LAMBDA}}=10).
**Target directions for constraints on magnetic moments ({{TAG|M_CONSTR}}= 0 0 1 0 1 1).

*The necessary information is found in the {{TAG|OSZICAR}} file:
  E_p =  0.35424E-02  lambda =  0.100E+02
  ion        MW_int                 M_int
   1  0.000  0.013  1.557    0.000  0.014  2.674
   2  0.000  1.092  1.110    0.000  1.880  1.901
 DAV:  35    -0.905322335169E+01    0.58398E-04   -0.60872E-04    60   0.734E-02
    1 F= -.90532234E+01 E0= -.90355617E+01  d E =-.529849E-01  mag= -0.0005  2.1161  5.1088
*''E_p'' is the energy arising from the penalty function. It decreases with increasing {{TAG|LAMBDA}}.
*By increasing {{TAG|LAMBDA}} stepwise one can bring ''E_p'' down (slowly so the solution remains stable from one run to another):
  E_p =  0.22591E-03  lambda =  0.500E+02
  ion        MW_int                 M_int
   1  0.000  0.002  1.545    0.001 -0.005  2.654
   2  0.000  1.086  1.087    0.001  1.871  1.862
 DAV:  33    -0.907152551238E+01    0.48186E-04   -0.33125E-04    60   0.163E-01
    1 F= -.90715255E+01 E0= -.90541505E+01  d E =-.521251E-01  mag=  0.0042  2.0902  5.0659
*This way one approaches the LSDA total energy for a given magnetic configuration.


*What can one do when convergence is bad:
**Start from charge density of non-spin-polarized calculation using {{TAG|ISTART}}=0 (or remove the {{TAG|WAVECAR}} file) and {{TAG|ICHARG}}=1.
**Use linear mixing by setting {{TAG|BMIX}}=0.0001 and {{TAG|BMIX_MAG}}=0.0001.
**Mix slowly, i.e., reduce {{TAG|AMIX}} and {{TAG|AMIX_MAG}}.
**REDUCE {{TAG|MAXMIX}}, the number of steps stored in the Broyden mixer (default {{TAG|MAXMIX}}=45).
**Restart from partially converged results (stop a calculation after say 20 steps and restart from the {{TAG|WAVECAR}} file).
**Use constraints to stabilize the magnetic configuration.
**Pray.

== Download ==
[[Media:4 5 Fe dimer.tgz| 4_5_Fe_dimer.tgz]]
 
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