NiO LSDA+U: Difference between revisions

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----
----
*{{TAG|INCAR}}
*{{TAG|INCAR}}
<pre>
{{TAGBL|SYSTEM}}   = NiO
SYSTEM  = NiO
   
 
{{TAGBL|ISTART}}   = 0
ISTART  = 0
   
 
{{TAGBL|ISPIN}}   = 2
ISPIN    = 2
{{TAGBL|MAGMOM}}   = 2.0 -2.0 2*0
MAGMOM  = 2.0 -2.0 2*0
   
 
{{TAGBL|ENMAX}}   = 250.0
ENMAX    = 250.0
{{TAGBL|EDIFF}}   = 1E-3
EDIFF    = 1E-3
   
 
{{TAGBL|ISMEAR}}   = -5
ISMEAR  = -5
   
 
{{TAGBL|AMIX}}     = 0.2
AMIX    = 0.2
{{TAGBL|BMIX}}     = 0.00001
BMIX    = 0.00001
{{TAGBL|AMIX_MAG}} = 0.8
AMIX_MAG = 0.8
{{TAGBL|BMIX_MAG}} = 0.00001
BMIX_MAG = 0.00001
   
 
{{TAGBL|LORBIT}}   = 11
LORBIT  = 11
   
 
{{TAGBL|LDAU}}     = .TRUE.
LDAU      = .TRUE.
{{TAGBL|LDAUTYPE}} = 2
LDAUTYPE  = 2
{{TAGBL|LDAUL}}     = 2 -1
LDAUL    = 2 -1
{{TAGBL|LDAUU}}     = 8.00 0.00
LDAUU    = 8.00 0.00
{{TAGBL|LDAUJ}}     = 0.95 0.00
LDAUJ    = 0.95 0.00
{{TAGBL|LDAUPRINT}} = 2
LDAUPRINT = 2
   
 
{{TAGBL|LMAXMIX}}   = 4          ! Important: mix paw occupancies up to L=4
LMAXMIX  = 4          ! Important: mix paw occupancies up to L=4
</pre>


*{{TAG|KPOINTS}}
*{{TAG|KPOINTS}}
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  1.5 1.5 1.5
  1.5 1.5 1.5
</pre>
</pre>
== Used INCAR Tags ==
{{TAG|AMIX}}, {{TAG|AMIX_MAG}}, {{TAG|BMIX}}, {{TAG|BMIX_MAG}}, {{TAG|EDIFF}}, {{TAG|ENMAX}}, {{TAG|ISMEAR}}, {{TAG|ISPIN}}, {{TAG|ISTART}}, {{TAG|LDAU}}, {{TAG|LDAUJ}}, {{TAG|LDAUL}}, {{TAG|LDAUPRINT}}, {{TAG|LDAUTYPE}}, {{TAG|LDAUU}}, {{TAG|LMAXMIX}}, {{TAG|LORBIT}}, {{TAG|MAGMOM}}, {{TAG|SYSTEM}}


== Download ==
== Download ==

Revision as of 11:15, 15 March 2017

Description: antiferromagnetic NiO in the LSDA+U (Dudarev's approach).


SYSTEM   = NiO
    
ISTART   = 0
    
ISPIN    = 2
MAGMOM   = 2.0 -2.0 2*0
    
ENMAX    = 250.0
EDIFF    = 1E-3
    
ISMEAR   = -5
    
AMIX     = 0.2
BMIX     = 0.00001
AMIX_MAG = 0.8
BMIX_MAG = 0.00001
    
LORBIT   = 11
    
LDAU      = .TRUE.
LDAUTYPE  = 2
LDAUL     = 2 -1
LDAUU     = 8.00 0.00
LDAUJ     = 0.95 0.00
LDAUPRINT = 2
    
LMAXMIX   = 4          ! Important: mix paw occupancies up to L=4
k-points
 0
gamma
 4  4  4 
 0  0  0
AFM  NiO
 4.17
 1.0 0.5 0.5
 0.5 1.0 0.5
 0.5 0.5 1.0
 2 2
Cartesian
 0.0 0.0 0.0
 1.0 1.0 1.0
 0.5 0.5 0.5
 1.5 1.5 1.5

Download

4_3_NiO_LSDA+U.tgz


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