structure.ini

   1 ; Input file for the cluster expansion of lateral interaction of CO molecules
   2 ; adsorbed at adsorption sites
   3
   4 ; General Parameter section for the simulation
   5 ; [SimulationParameters]
   6
   7 ; Definition of Unit Cell (SizeX, SizeY) and lattice mesh to be mapped on cell (Longitude, Latitude)
   8 [UnitCell]
   9 SizeX = 2
  10 SizeY = 1
  11 Longitude = 4
  12 Latitude = 4
  13
  14 ; Definition of surface structure
  15 [Surface]
  16 Pd = 0.0/0.0
  17 Pd = 0.5/0.5
  18
  19 ; Now defining the CO adsorbate positions in fractional coordinates of unit cell
  20 [Adsorbates]
  21 CO = 0.25/0.125
  22 ;CO = 0.25/0.75
  23 ;CO = 0.75/0.75
  24
  25 ; Site-symmetry of adsorption site described as symmetry operations
  26 ; Bridge site (for CO) got C2v symmetry
  27 [Symmetry]
  28 Sym_Operation = 1/1
  29 Sym_Operation = -1/1
  30 Sym_Operation = 1/-1
  31 Sym_Operation = -1/-1
  32
  33 ; available energetic information for this structure
  34 ; e.g. on-site energy of adsorbates in eV
  35 ; if available DFT structure energy in eV
  36 [OnSiteEnergy]
  37 CO = -1200.98
  38 ; O = to be defined
  39
  40 [DFT_Energy]
  41 E = 12988.89
  42