element(s): ['Ca', 'Si'] AFLOW prototype label: AB_oC8_63_c_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.5463', '2.3635044', '0.85665266', '0.13886994', '0.43086519'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Si'] representative atom coordinates = [[0. 0.13886994 0.25 ] [0. 0.43086519 0.25 ]] spacegroup = 63 cell = [[4.5463, 0, 0], [0, 10.7452, 0], [0, 0, 3.8946]] ========================================= Step Time Energy fmax BFGS: 0 14:35:13 -32.704623 6.480808 BFGS: 1 14:35:13 -33.947516 6.451042 BFGS: 2 14:35:13 -35.045472 6.227964 BFGS: 3 14:35:13 -35.977394 5.817899 BFGS: 4 14:35:13 -36.758136 5.266024 BFGS: 5 14:35:13 -37.423489 4.638295 BFGS: 6 14:35:13 -38.015355 4.204062 BFGS: 7 14:35:13 -38.550192 4.091414 BFGS: 8 14:35:13 -39.040984 3.940599 BFGS: 9 14:35:13 -39.507452 3.764786 BFGS: 10 14:35:13 -39.958687 3.559738 BFGS: 11 14:35:13 -40.398552 3.324296 BFGS: 12 14:35:13 -40.827053 3.054916 BFGS: 13 14:35:13 -41.241796 2.856532 BFGS: 14 14:35:13 -41.637784 2.876233 BFGS: 15 14:35:13 -42.006695 2.792413 BFGS: 16 14:35:13 -42.336674 2.584424 BFGS: 17 14:35:13 -42.609618 2.218688 BFGS: 18 14:35:13 -42.802037 1.628158 BFGS: 19 14:35:13 -42.880944 0.650829 BFGS: 20 14:35:13 -42.890169 0.480569 BFGS: 21 14:35:13 -42.901170 0.138932 BFGS: 22 14:35:13 -42.901937 0.161645 BFGS: 23 14:35:13 -42.904528 0.166537 BFGS: 24 14:35:13 -42.905343 0.108785 BFGS: 25 14:35:13 -42.905753 0.044151 BFGS: 26 14:35:13 -42.905922 0.026756 BFGS: 27 14:35:14 -42.906033 0.047512 BFGS: 28 14:35:14 -42.906118 0.056791 BFGS: 29 14:35:14 -42.906291 0.066074 BFGS: 30 14:35:14 -42.906725 0.079673 BFGS: 31 14:35:14 -42.908052 0.135729 BFGS: 32 14:35:14 -42.910323 0.227544 BFGS: 33 14:35:14 -42.912575 0.321511 BFGS: 34 14:35:14 -42.914976 0.416053 BFGS: 35 14:35:14 -42.917545 0.515355 BFGS: 36 14:35:14 -42.929050 0.423812 BFGS: 37 14:35:14 -42.937087 0.464755 BFGS: 38 14:35:14 -42.952781 0.432316 BFGS: 39 14:35:14 -42.959554 0.496143 BFGS: 40 14:35:14 -42.968424 0.512502 BFGS: 41 14:35:14 -42.970973 0.603707 BFGS: 42 14:35:14 -42.972193 0.615613 BFGS: 43 14:35:14 -42.972686 0.678905 BFGS: 44 14:35:14 -42.972909 0.714451 BFGS: 45 14:35:14 -42.973011 0.750246 BFGS: 46 14:35:14 -42.973036 0.756203 BFGS: 47 14:35:14 -42.973195 0.787781 BFGS: 48 14:35:14 -42.973403 0.811563 BFGS: 49 14:35:14 -42.974154 0.863476 BFGS: 50 14:35:14 -42.975880 0.931321 BFGS: 51 14:35:14 -42.980380 1.024027 BFGS: 52 14:35:14 -42.990425 1.098651 BFGS: 53 14:35:14 -43.004738 1.050503 BFGS: 54 14:35:14 -43.023786 0.889815 BFGS: 55 14:35:14 -43.044825 0.500125 BFGS: 56 14:35:14 -43.051237 0.114209 BFGS: 57 14:35:14 -43.051931 0.047180 BFGS: 58 14:35:14 -43.052290 0.013046 BFGS: 59 14:35:14 -43.052311 0.001563 BFGS: 60 14:35:14 -43.052311 0.000097 BFGS: 61 14:35:14 -43.052311 0.000005 BFGS: 62 14:35:14 -43.052311 0.000000 BFGS: 63 14:35:14 -43.052311 0.000000 Minimization converged after 63 steps. Maximum force component: 1.35033530259579e-09 eV/Angstrom Maximum stress component: 2.060655364042808e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 1.42608487e-01 2.50000000e-01] [3.49492873e-35 8.57391513e-01 7.50000000e-01] [5.00000000e-01 6.42608487e-01 2.50000000e-01] [5.00000000e-01 3.57391513e-01 7.50000000e-01] [0.00000000e+00 4.21601662e-01 2.50000000e-01] [0.00000000e+00 5.78398338e-01 7.50000000e-01] [5.00000000e-01 9.21601662e-01 2.50000000e-01] [5.00000000e-01 7.83983385e-02 7.50000000e-01]] cellpar = Cell([[4.400215270204873, -9.995271685205624e-36, 0.0], [9.098324159577373e-36, 9.868164900174934, 0.0], [0.0, 0.0, 3.095310301567621]]) forces = [[ 1.24499220e-45 1.35033530e-09 0.00000000e+00] [-1.24499220e-45 -1.35033530e-09 0.00000000e+00] [ 1.24499220e-45 1.35033530e-09 1.52610580e-31] [-1.24499220e-45 -1.35033530e-09 -1.52610580e-31] [-4.78176097e-46 -5.18636234e-10 1.22088464e-30] [ 4.78176097e-46 5.18636234e-10 -1.22088464e-30] [-4.78176097e-46 -5.18636234e-10 0.00000000e+00] [ 4.78176097e-46 5.18636234e-10 0.00000000e+00]] stress = [-1.90402045e-10 1.50719348e-10 -2.06065536e-10 0.00000000e+00 0.00000000e+00 8.74443085e-46] energy per atom = -5.3815388367423065 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0