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Ni 111 surface high precision

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Revision as of 11:08, 5 June 2012 by Mmars (talk | contribs) (Created page with 'Description: compute the work function of a Ni (111) surface. ---- *INCAR <pre> ENMAX = 400 general: SYSTEM = clean nickel (111) surface ISTART = 0 ICHARG = 2 IS…')
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Description: compute the work function of a Ni (111) surface.


  • INCAR
  ENMAX = 400

 general:
   SYSTEM = clean nickel (111) surface
   ISTART = 0
   ICHARG = 2
   ISMEAR =    2  ; SIGMA = 0.2
   ALGO=V

 special:
   LVTOT = .TRUE.
   LVHAR = .TRUE.
  • KPOINTS
K-Points
0
Monkhorst-Pack
9 9 1
0 0 0
  • POSCAR
Ni - (111)
  3.53
   .70710678  .0000000  .000000
 -0.35355339 0.6123724  .000000
   .000000    .000000  5.1961524
    5
selective dynamics
direct
   .00000000   .00000000   .00000000  F  F  F
   .33333333   .66666667   .11111111  F  F  F
   .66666667   .33333333   .22222222  F  F  F
   .00000000   .00000000   .33333333  T  T  T
   .33333333   .66666667   .44444444  T  T  T

Download

3_6_Ni111clean_400eV.tgz


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