Requests for technical support from the VASP group should be posted in the VASP-forum.

NiO

From Vaspwiki
Revision as of 11:31, 5 June 2012 by Mmars (talk | contribs) (Created page with 'Description: NiO, an antiferromagnet. ---- *INCAR <pre> SYSTEM = NiO ISTART = 0 ISPIN = 2 MAGMOM = 2.0 -2.0 2*0 ENMAX = 250.0 EDIFF = 1E-3 ISMEAR = -5 AMI…')
(diff) ← Older revision | Latest revision (diff) | Newer revision → (diff)
Jump to navigationJump to search

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

Download

4_2_NiO.tgz

To the list of examples or to the main page

Retrieved from "https://www.vasp.at/wiki/index.php?title=NiO&oldid=1082"