NiO: Difference between revisions

Revision as of 10:09, 17 February 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

Used INCAR Tags

AMIX, AMIX_MAG, BMIX, BMIX_MAG, EDIFF, ENMAX, ISMEAR, ISPIN, ISTART, LORBIT, MAGMOM, SYSTEM

Download

4_2_NiO.tgz

To the list of examples or to the main page

@@ Line 48: / Line 48: @@
 </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}}