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 12:01:32 -32.704623 6.480808 BFGS: 1 12:01:32 -33.947516 6.451042 BFGS: 2 12:01:32 -35.045472 6.227964 BFGS: 3 12:01:32 -35.977394 5.817899 BFGS: 4 12:01:32 -36.758136 5.266024 BFGS: 5 12:01:32 -37.423489 4.638295 BFGS: 6 12:01:32 -38.015355 4.204062 BFGS: 7 12:01:32 -38.550192 4.091414 BFGS: 8 12:01:32 -39.040984 3.940599 BFGS: 9 12:01:32 -39.507452 3.764786 BFGS: 10 12:01:32 -39.958687 3.559738 BFGS: 11 12:01:32 -40.398552 3.324296 BFGS: 12 12:01:32 -40.827053 3.054916 BFGS: 13 12:01:32 -41.241796 2.856532 BFGS: 14 12:01:32 -41.637784 2.876233 BFGS: 15 12:01:32 -42.006695 2.792413 BFGS: 16 12:01:32 -42.336674 2.584424 BFGS: 17 12:01:33 -42.609618 2.218688 BFGS: 18 12:01:33 -42.802037 1.628158 BFGS: 19 12:01:33 -42.880944 0.650829 BFGS: 20 12:01:33 -42.890169 0.480569 BFGS: 21 12:01:33 -42.901170 0.138932 BFGS: 22 12:01:33 -42.901937 0.161645 BFGS: 23 12:01:33 -42.904528 0.166537 BFGS: 24 12:01:33 -42.905343 0.108785 BFGS: 25 12:01:33 -42.905753 0.044151 BFGS: 26 12:01:33 -42.905922 0.026756 BFGS: 27 12:01:33 -42.906033 0.047512 BFGS: 28 12:01:33 -42.906118 0.056791 BFGS: 29 12:01:33 -42.906291 0.066074 BFGS: 30 12:01:33 -42.906725 0.079673 BFGS: 31 12:01:33 -42.908052 0.135729 BFGS: 32 12:01:33 -42.910323 0.227544 BFGS: 33 12:01:33 -42.912575 0.321511 BFGS: 34 12:01:33 -42.914976 0.416053 BFGS: 35 12:01:33 -42.917545 0.515355 BFGS: 36 12:01:33 -42.929050 0.423812 BFGS: 37 12:01:33 -42.937087 0.464755 BFGS: 38 12:01:33 -42.952781 0.432316 BFGS: 39 12:01:33 -42.959554 0.496143 BFGS: 40 12:01:33 -42.968424 0.512502 BFGS: 41 12:01:33 -42.970973 0.603707 BFGS: 42 12:01:33 -42.972193 0.615613 BFGS: 43 12:01:33 -42.972686 0.678905 BFGS: 44 12:01:33 -42.972909 0.714451 BFGS: 45 12:01:33 -42.973011 0.750246 BFGS: 46 12:01:34 -42.973036 0.756203 BFGS: 47 12:01:34 -42.973195 0.787781 BFGS: 48 12:01:34 -42.973403 0.811563 BFGS: 49 12:01:34 -42.974154 0.863476 BFGS: 50 12:01:34 -42.975880 0.931321 BFGS: 51 12:01:34 -42.980380 1.024027 BFGS: 52 12:01:34 -42.990425 1.098651 BFGS: 53 12:01:34 -43.004738 1.050503 BFGS: 54 12:01:34 -43.023786 0.889815 BFGS: 55 12:01:34 -43.044825 0.500125 BFGS: 56 12:01:34 -43.051237 0.114209 BFGS: 57 12:01:34 -43.051931 0.047180 BFGS: 58 12:01:34 -43.052290 0.013046 BFGS: 59 12:01:34 -43.052311 0.001563 BFGS: 60 12:01:34 -43.052311 0.000097 BFGS: 61 12:01:34 -43.052311 0.000005 BFGS: 62 12:01:34 -43.052311 0.000000 BFGS: 63 12:01:34 -43.052311 0.000000 Minimization converged after 63 steps. Maximum force component: 1.3503193646506367e-09 eV/Angstrom Maximum stress component: 2.0606424435835618e-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] [0.00000000e+00 8.57391513e-01 7.50000000e-01] [5.00000000e-01 6.42608487e-01 2.50000000e-01] [5.00000000e-01 3.57391513e-01 7.50000000e-01] [7.87287337e-36 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([[4.400215270204874, 3.0610917913292776e-36, 0.0], [1.133580698676319e-35, 9.868164900174934, 0.0], [0.0, 0.0, 3.0953103015676207]]) forces = [[-2.16947363e-31 1.35031936e-09 3.05221161e-31] [ 2.16947363e-31 -1.35031936e-09 -3.05221161e-31] [-1.08473681e-31 1.35031936e-09 1.52610580e-31] [ 1.08473681e-31 -1.35031936e-09 -1.52610580e-31] [-1.08473681e-31 -5.18580717e-10 0.00000000e+00] [ 1.08473681e-31 5.18580717e-10 0.00000000e+00] [-2.16947363e-31 -5.18580717e-10 0.00000000e+00] [ 2.16947363e-31 5.18580717e-10 0.00000000e+00]] stress = [-1.90401649e-10 1.50719667e-10 -2.06064244e-10 0.00000000e+00 0.00000000e+00 1.08950408e-45] 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