Ni 100 surface DOS

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Revision as of 10:49, 6 June 2012 by Kresse (talk | contribs)

Description: the local density of states (LDOS) of a Ni (100) surface.


  • INCAR
 general:
   SYSTEM = clean (100) Ni surface
   ENMAX = 270
   ISMEAR =   -5
   ALGO= Normal 

 spin:
   ISPIN=2
   MAGMOM = 5*1

   LORBIT = 10  # s,p and d DOS inside PAW spheres 
  • KPOINTS
k-points
0
Monkhorst-Pack
9 9 1
0 0 0
  • POSCAR
 fcc (100) surface
   3.55000000000000     
     0.5000000000000000    0.5000000000000000    0.0000000000000000
    -0.5000000000000000    0.5000000000000000    0.0000000000000000
     0.0000000000000000    0.0000000000000000    5.0000000000000000
   5
Selective dynamics
Direct
  0.0000000000000000  0.0000000000000000  0.0000000000000000   F   F   F
  0.5000000000000000  0.5000000000000000  0.1000000000000014   F   F   F
  0.0000000000000000  0.0000000000000000  0.2000000000000028   F   F   F
  0.5000000000000000  0.5000000000000000  0.3017001896389905   T   T   T
  0.0000000000000000  0.0000000000000000  0.3969957263425581   T   T   T
 
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00

Download

3_2_Ni100clean_LDOS.tgz


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