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Ni 100 surface relaxation

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Revision as of 10:42, 5 June 2012 by Mmars (talk | contribs) (Created page with 'Description: relax the first two layers of a Ni (100) surface. ---- *INCAR <pre> ISTART = 0; ICHARG = 2 general: SYSTEM = clean Ni(100) surface ENCUT = 270 ISMEA…')
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Description: relax the first two layers of a Ni (100) surface.


  • INCAR
   ISTART = 0; ICHARG = 2

 general:
   SYSTEM = clean Ni(100) surface
   ENCUT  = 270 
   ISMEAR =    2  ; SIGMA = 0.2
   ALGO=V

 spin:
   ISPIN=2
   MAGMOM = 5*1

 dynamic:
   NSW   = 100
   POTIM = 0.2
   IBRION = 1
  • KPOINTS
k-points
0
Monkhorst-Pack
9 9 1
0 0 0
  • POSCAR
fcc (100) surface
 3.53
   .50000   .50000   .00000
  -.50000   .50000   .00000
   .00000   .00000  5.00000
  5
Selective Dynamics
Kartesisch
   .00000   .00000   .00000 F F F
   .00000   .50000   .50000 F F F
   .00000   .00000  1.00000 F F F
   .00000   .50000  1.50000 T T T
   .00000   .00000  2.00000 T T T

Download

3_1_Ni100clean_rel.tgz


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