NiO LSDA+U: Difference between revisions

Revision as of 11:15, 15 March 2017

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

INCAR

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

KPOINTS

k-points
 0
gamma
 4  4  4 
 0  0  0

POSCAR

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

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4_3_NiO_LSDA+U.tgz

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@@ Line 3: / Line 3: @@
 ----
 *{{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}}
@@ Line 56: / Line 54: @@
 .5 1.5 1.5
 </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}}
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