Fcc Ni (revisited): Difference between revisions

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  {{TAGBL|VOSKOWN}} = 1  
  {{TAGBL|VOSKOWN}} = 1  
  {{TAGBL|LORBIT}}  = 11
  {{TAGBL|LORBIT}}  = 11
*Spin-polarized calculation with magnetic moment of 1.
*Interpolation scheme of Vosko, Wilk and Nusair is used (see {{TAGBL|VOSKOWN}}=1).


=== {{TAG|KPOINTS}} ===
=== {{TAG|KPOINTS}} ===

Revision as of 12:57, 8 June 2017

Task

Calculation 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 magnetic moment of 1.
  • Interpolation scheme of Vosko, Wilk and Nusair is used (see VOSKOWN=1).

KPOINTS

k-points
0
Gamma
 11 11 11
  0  0  0

Calculation

Download

4_1_Ni.tgz


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