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Difference between revisions of "Constraining local magnetic moments"

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----
 
----
*INCAR
+
*{{TAG|INCAR}}
 
<pre>
 
<pre>
 
SYSTEM        = Fe dimer
 
SYSTEM        = Fe dimer
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</pre>
 
</pre>
  
*KPOINTS
+
*{{TAG|KPOINTS}}
 
<pre>
 
<pre>
 
k-points
 
k-points
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</pre>
 
</pre>
  
*POSCAR
+
*{{TAG|POSCAR}}
 
<pre>
 
<pre>
 
Fe dimer                               
 
Fe dimer                               
Line 45: Line 45:
 
  5.00  0.00  0.00
 
  5.00  0.00  0.00
 
</pre>
 
</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 ==
 
== Download ==
 
[http://www.vasp.at/vasp-workshop/examples/4_5_Fe_dimer.tgz 4_5_Fe_dimer.tgz]
 
[http://www.vasp.at/vasp-workshop/examples/4_5_Fe_dimer.tgz 4_5_Fe_dimer.tgz]
 
 
----
 
----
 
[[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]]
 
[[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]]
  
 
[[Category:Examples]]
 
[[Category:Examples]]

Revision as of 10:16, 17 February 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


To the list of examples or to the main page