Ni 111 surface high precision: Difference between revisions

Revision as of 10:52, 6 June 2012

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= Fast

 special:
   LVHAR = .TRUE.
#  LVTOT = .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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