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 16:15:12 -32.704623 6.4808 BFGS: 1 16:15:12 -33.947516 6.4510 BFGS: 2 16:15:12 -35.045472 6.2280 BFGS: 3 16:15:12 -35.977394 5.8179 BFGS: 4 16:15:12 -36.758136 5.2660 BFGS: 5 16:15:12 -37.423489 4.6383 BFGS: 6 16:15:12 -38.015355 4.2041 BFGS: 7 16:15:12 -38.550192 4.0914 BFGS: 8 16:15:12 -39.040984 3.9406 BFGS: 9 16:15:12 -39.507452 3.7648 BFGS: 10 16:15:12 -39.958687 3.5597 BFGS: 11 16:15:12 -40.398552 3.3243 BFGS: 12 16:15:12 -40.827053 3.0549 BFGS: 13 16:15:12 -41.241796 2.8565 BFGS: 14 16:15:12 -41.637784 2.8762 BFGS: 15 16:15:12 -42.006695 2.7924 BFGS: 16 16:15:12 -42.336674 2.5844 BFGS: 17 16:15:12 -42.609618 2.2187 BFGS: 18 16:15:12 -42.802037 1.6282 BFGS: 19 16:15:12 -42.880944 0.6508 BFGS: 20 16:15:12 -42.890169 0.4806 BFGS: 21 16:15:12 -42.901170 0.1389 BFGS: 22 16:15:12 -42.901937 0.1616 BFGS: 23 16:15:12 -42.904528 0.1665 BFGS: 24 16:15:12 -42.905343 0.1088 BFGS: 25 16:15:12 -42.905753 0.0442 BFGS: 26 16:15:12 -42.905922 0.0268 BFGS: 27 16:15:12 -42.906033 0.0475 BFGS: 28 16:15:12 -42.906118 0.0568 BFGS: 29 16:15:12 -42.906291 0.0661 BFGS: 30 16:15:12 -42.906725 0.0797 BFGS: 31 16:15:12 -42.908052 0.1357 BFGS: 32 16:15:12 -42.910323 0.2275 BFGS: 33 16:15:12 -42.912575 0.3215 BFGS: 34 16:15:12 -42.914976 0.4161 BFGS: 35 16:15:12 -42.917545 0.5154 BFGS: 36 16:15:12 -42.929050 0.4238 BFGS: 37 16:15:13 -42.937087 0.4648 BFGS: 38 16:15:13 -42.952781 0.4323 BFGS: 39 16:15:13 -42.959554 0.4961 BFGS: 40 16:15:13 -42.968424 0.5125 BFGS: 41 16:15:13 -42.970973 0.6037 BFGS: 42 16:15:13 -42.972193 0.6156 BFGS: 43 16:15:13 -42.972686 0.6789 BFGS: 44 16:15:13 -42.972909 0.7145 BFGS: 45 16:15:13 -42.973011 0.7502 BFGS: 46 16:15:13 -42.973036 0.7562 BFGS: 47 16:15:13 -42.973195 0.7878 BFGS: 48 16:15:13 -42.973403 0.8116 BFGS: 49 16:15:13 -42.974154 0.8635 BFGS: 50 16:15:13 -42.975880 0.9313 BFGS: 51 16:15:13 -42.980380 1.0240 BFGS: 52 16:15:13 -42.990425 1.0987 BFGS: 53 16:15:13 -43.004738 1.0505 BFGS: 54 16:15:13 -43.023786 0.8898 BFGS: 55 16:15:13 -43.044825 0.5001 BFGS: 56 16:15:13 -43.051237 0.1142 BFGS: 57 16:15:13 -43.051931 0.0472 BFGS: 58 16:15:13 -43.052290 0.0130 BFGS: 59 16:15:13 -43.052311 0.0016 BFGS: 60 16:15:13 -43.052311 0.0001 BFGS: 61 16:15:13 -43.052311 0.0000 BFGS: 62 16:15:13 -43.052311 0.0000 BFGS: 63 16:15:13 -43.052311 0.0000 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