Ni 111 surface high precision

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
   EDIFF = 1E-6

 special:
   LVHAR = .TRUE.
#  LVTOT = .TRUE.

KPOINTS

K-Points
0
Monkhorst-Pack
9 9 1
0 0 0

POSCAR

 fcc (111) surface                      
   3.53000000000000     
     0.7071067800000000    0.0000000000000000    0.0000000000000000
    -0.3535533900000000    0.6123724000000000    0.0000000000000000
     0.0000000000000000    0.0000000000000000    5.1961523999999999
   Ni
     5
Selective dynamics
Direct
  0.0000000000000000  0.0000000000000000  0.0000000000000000   F   F   F
  0.3333333300000021  0.6666666699999979  0.1111111100000031   F   F   F
  0.6666666699999979  0.3333333300000021  0.2222222199999990   F   F   F
 -0.0000000000000000 -0.0000000000000000  0.3320935940210170   T   T   T
  0.3333333300000021  0.6666666699999979  0.4413539967541983   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

Used INCAR Tags

ALGO, EDIFF, ENCUT, ENMAX, ICHARG, ISMEAR, ISTART, LVHAR, LVTOT, SIGMA, SYSTEM,

Download

Ni111clean_400eV.tgz

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