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Ni 100 surface bandstructure

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Description: the bandstructure of a Ni (100) surface.


  • INCAR
   ICHARG = 11
 general:
   SYSTEM = clean (100) nickel surface
   ENMAX  = 270
   ISMEAR =   2 ; SIGMA = 0.2
   ALGO=V

 spin:
   ISPIN=2
   MAGMOM = 5*1

   NPAR=1
   RWIGS = 1.4

 for consistence with parallel run:
    NGX =    10 ; NGY =   10 ; NGZ =   72
    NGXF=    18 ; NGYF=   18 ; NGZF=  140
  • KPOINTS
kpoints for band-structure G-X-M-G
  13
reziprok
   .00000   .00000   .00000    1
   .12500   .00000   .00000    1
   .25000   .00000   .00000    1
   .37500   .00000   .00000    1
   .50000   .00000   .00000    1

   .50000   .12500   .00000    1
   .50000   .25000   .00000    1
   .50000   .37500   .00000    1
   .50000   .50000   .00000    1

   .37500   .37500   .00000    1
   .25000   .25000   .00000    1
   .12500   .12500   .00000    1
   .00000   .00000   .00000    1
  • 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_3_Ni100clean_BAND.tgz


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