input.ini

   1 ; input file for the cluster expansion of lateral interaction of CO molecules adsorbed
   2 ; at bridge sites
   3 ;
   4 [cell]
   5 ; first: definition of the unit cell in terms of multipliers of A,B of (A*sqrt2 x B*sqrt2) R45 cells
   6 unit_cell_A = 1
   7 unit_cell_B = 1
   8 ;
   9 ; now defining the CO adsorbate positions, for each adsorbed CO an own section
  10 ; giving in fractional coordinates of the unit cell
  11 ;
  12 ; first: general information: total number of adsorbates in unit cell
  13 [adsorbates]
  14 nr_of_CObr = 3
  15 ; second: position of each
  16 [CO_1]
  17 x = 0.25
  18 y = 0.25
  19 [CO_2]
  20 x = 0.75
  21 y = 0.75
  22 ;[CO_3]
  23 x = 0.25
  24 y = 0.75
  25 ;
  26 ; now defining symmetry of adsorption position: C2v for bridge site -> 4 symmetrie operations
  27 ; given as x,y value pairs of the mirroring vector
  28 ;
  29 ; first: general information: total number of symmetrie operations included
  30 [sym]
  31 nr_of_symmetry_operations = 4
  32 ;
  33 ; second: vectors for each operation
  34 [sym_1]
  35 x = 1
  36 y = 1
  37 [sym_2]
  38 x = -1
  39 y = 1
  40 [sym_3]
  41 x = 1
  42 y = -1
  43 [sym_4]
  44 x = -1
  45 y = -1