Fcc Ni (revisited)

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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

Calculation

• The output for the magnetic moments in the OSZICAR should look like the following:

       N        E
DAV:   1     0.139935173959E+02    0.13994E+02   -0.35801E+03  2338   0.828E+02
DAV:   2    -0.623612680591E+01   -0.20230E+02   -0.19281E+02  2282   0.123E+02
DAV:   3    -0.643764005251E+01   -0.20151E+00   -0.19906E+00  2536   0.140E+01
DAV:   4    -0.643786482872E+01   -0.22478E-03   -0.22442E-03  2344   0.459E-01
DAV:   5    -0.643786514671E+01   -0.31798E-06   -0.31687E-06  1832   0.173E-02    0.793E+00
...
DAV:   9    -0.545953126374E+01    0.48409E-02   -0.96206E-03  2946   0.839E-01    0.847E-02
DAV:  10    -0.545946513577E+01    0.66128E-04   -0.77007E-05  1364   0.126E-01
   1 F= -.54594651E+01 E0= -.54594651E+01  d E =0.000000E+00  mag=     0.5781

• The l decomposed parts of the magnetic moment are written in the OUTCAR file:

 magnetization (x)

# of ion     s       p       p       tot
----------------------------------------
  1       -0.007  -0.026   0.625   0.591

• The example output for the spin up and down DOS shows an exchange splitting of approximately 0.5 eV:

Download

4_1_Ni.tgz

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