NiO: Difference between revisions

Revision as of 11:03, 15 March 2017

Description: NiO, an antiferromagnet.

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

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_2_NiO.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
-</pre>
 *{{TAG|KPOINTS}}
@@ Line 47: / Line 45: @@
 .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|LORBIT}}, {{TAG|MAGMOM}}, {{TAG|SYSTEM}}
 == Download ==