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 x,y of square c(2x2)= (1,1) unit cells
   6 unit_cell_x = 2
   7 unit_cell_y = 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 [CO_1]
  12 x1 = 0.25
  13 y1 = 0.33
  14 [CO_2]
  15 x2 = 0.33
  16 y2 = 0.77
  17 [CO_3]
  18 x3 = 0.33
  19 y3 = 0.77
  20
  21 ;[ec-0-0]
  22 ;c3 = 1/4, 1/8
  23 ;fe3 = 1/6, 7/8
  24
  25 ;[ec-1-0]
  26 ;c4 = 1/4, 7/8
  27
  28 ;[ec-0-1]
  29 ;fe5 = 1/6, 1/6
  30
  31 ;[ec-1-1]