Check results
cryspy_rslt
The following is an example of cryspy_rslt after completing calculations up to the third generation.
In EA, generation information (Gen) is also included.
Gen Spg_num Spg_sym Spg_num_opt Spg_sym_opt E_eV_atom Magmom Opt
0 1 214 I4_132 230 Ia-3d 1.168743 NaN no_file
1 1 198 P2_13 198 P2_13 -0.005303 NaN no_file
2 1 95 P4_322 95 P4_322 0.389566 NaN no_file
3 1 27 Pcc2 27 Pcc2 0.014898 NaN no_file
4 1 60 Pbcn 60 Pbcn 0.044852 NaN no_file
5 1 116 P-4c2 116 P-4c2 0.403246 NaN no_file
6 1 187 P-6m2 187 P-6m2 1.054706 NaN no_file
7 1 161 R3c 160 R3m 0.115009 NaN no_file
8 1 146 R3 146 R3 0.152535 NaN no_file
9 1 60 Pbcn 47 Pmmm -0.005676 NaN no_file
10 2 1 P1 1 P1 0.026070 NaN no_file
11 2 1 P1 7 Pc 0.005898 NaN no_file
12 2 1 P1 1 P1 0.005208 NaN no_file
13 2 1 P1 1 P1 0.005506 NaN no_file
14 2 1 P1 1 P1 0.024364 NaN no_file
15 2 146 R3 146 R3 0.011525 NaN no_file
16 2 1 P1 1 P1 0.014590 NaN no_file
17 2 1 P1 1 P1 0.015236 NaN no_file
18 2 1 P1 2 P-1 -0.012335 NaN no_file
19 2 86 P4_2/n 140 I4/mcm 0.274548 NaN no_file
20 3 1 P1 1 P1 0.013611 NaN no_file
21 3 1 P1 10 P2/m -0.014166 NaN no_file
22 3 1 P1 1 P1 0.019472 NaN no_file
23 3 1 P1 1 P1 0.011641 NaN no_file
24 3 1 P1 1 P1 0.000297 NaN no_file
25 3 1 P1 1 P1 0.005596 NaN no_file
26 3 1 P1 1 P1 0.013374 NaN no_file
27 3 1 P1 2 P-1 0.005055 NaN no_file
28 3 2 P-1 12 C2/m -0.012396 NaN no_file
29 3 182 P6_322 182 P6_322 0.711472 NaN no_file
ea_info
The EA parameters used in each generation are recorded in ea_info.
Gen Population Crossover Permutation Strain Random Elite crs_lat slct_func
1 10 0 0 0 10 0 random TNM
2 10 5 2 2 1 1 random TNM
3 10 5 2 2 1 1 random TNM
ea_origin
Information about the structure generation method and parent individuals is output to ea_origin.
Gen Struc_ID Operation Parent
1 0 random None
1 1 random None
1 2 random None
1 3 random None
1 4 random None
1 5 random None
1 6 random None
1 7 random None
1 8 random None
1 9 random None
2 10 crossover (3, 1)
2 11 crossover (3, 1)
2 12 crossover (1, 4)
2 13 crossover (1, 3)
2 14 crossover (7, 1)
2 15 permutation (1,)
2 16 permutation (3,)
2 17 strain (3,)
2 18 strain (1,)
2 19 random None
2 9 elite elite
3 20 crossover (18, 12)
3 21 crossover (12, 9)
3 22 crossover (12, 18)
3 23 crossover (18, 9)
3 24 crossover (13, 18)
3 25 permutation (18,)
3 26 permutation (9,)
3 27 strain (18,)
3 28 strain (18,)
3 29 random None
3 18 elite elite