input.ini

   1 ; Input file for the cluster expansion of lateral interaction of CO molecules
   2 ; adsorbed at adsorption sites
   3 ; General Parameter section for the Simulation
   4 ; [SimulationParameters]
   5 ; Definition of Unit Cell (Longitude, Latitide) and lattice mesh to be mapped on cell (SizeX, SizeY)
   6 [UnitCell]
   7 SizeX = 4
   8 SizeY = 4
   9 Longitude = 2
  10 Latitude = 1
  11 ; Definition of surface structure
  12 [Surface]
  13 Pd = 0.0/0.0
  14 Pd = 0.5/0.5
  15 ; Now defining the CO adsorbate positions in fractional coordinates of unit cell
  16 [Adsorbates]
  17 CO = 0.25/0.125
  18 ;CO = 0.25/0.75
  19 ;CO = 0.75/0.75
  20 ; Site-symmetry of adsorption site described as symmetry operations
  21 ; Bridge site (for CO) got C2v symmetry
  22 [bridge]
  23 sym_operation = 1 1
  24 sym_operation = -1 1
  25 sym_operation = 1 -1
  26 sym_operation = -1 -1