final format definition of structure.ini file
[cluster_expansion.git] / input.ini
blob48a14045c77bb4fae053b0577969292ff27fe1dd
1 ; input file for the cluster expansion of lateral interaction of CO molecules adsorbed
2 ; at bridge sites
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
9 ; now defining the CO adsorbate positions, for each adsorbed CO an own section
10 ; giving in fractional coordinates of the unit cell
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
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
29 ; first: general information: total number of symmetrie operations included
30 [sym]
31 nr_of_symmetry_operations = 4
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