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Ni 100 surface DOS

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Revision as of 10:45, 5 June 2012 by Mmars (talk | contribs) (Created page with 'Description: the local density of states (LDOS) of a Ni (100) surface. ---- *INCAR <pre> general: SYSTEM = clean (100) Ni surface ISMEAR = -5 ALGO=V spin: ISPIN…')
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Description: the local density of states (LDOS) of a Ni (100) surface.


  • INCAR
 general:
   SYSTEM = clean (100) Ni surface
   ISMEAR =   -5
   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
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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