Fcc Ni (revisited)

Overview > fcc Ni (revisited) > NiO > NiO LSDA+U > Spin-orbit coupling in a Ni monolayer > Spin-orbit coupling in a Fe monolayer >constraining local magnetic moments  > List of tutorials

Task

Calculation of the partial DOS of spin-polarized fcc Ni, a ferromagnet.

Input

POSCAR

fcc:                             
 -10.93    
 0.5 0.5 0.0
 0.0 0.5 0.5
 0.5 0.0 0.5
   1  
Cartesian
0 0 0

INCAR

SYSTEM  = Ni fcc bulk 
ISTART  = 0
ISPIN   = 2
MAGMOM  = 1.0
ISMEAR  = -5
VOSKOWN = 1 
LORBIT  = 11

• Spin-polarized calculation with initial magnetic moment of 1 µB.
• Interpolation scheme of Vosko, Wilk and Nusair is used (see VOSKOWN=1).
• lm-decomposed DOSCAR is created.
• Tetrahedron method with Blöchl's corrections used for k-mesh integration.

KPOINTS

k-points
0
Gamma
 11 11 11
  0  0  0

Download

4_1_Ni.tgz

---

To the list of examples or to the main page