element(s): ['Cd', 'Se'] AFLOW prototype label: AB2_cP12_205_a_c Parameter names: ['a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.7272', '0.39716909'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cd', 'Se'] representative atom coordinates = [[0. 0. 0. ] [0.39716909 0.39716909 0.39716909]] spacegroup = 205 cell = [[6.7272, 0, 0], [0, 6.7272, 0], [0, 0, 6.7272]] ========================================= Step Time Energy fmax BFGS: 0 17:23:04 -39.766476 3.8396 BFGS: 1 17:23:04 -40.488047 4.2011 BFGS: 2 17:23:04 -41.150756 4.4002 BFGS: 3 17:23:04 -41.813793 4.5788 BFGS: 4 17:23:04 -42.483950 4.7377 BFGS: 5 17:23:04 -43.165943 4.8810 BFGS: 6 17:23:04 -43.862349 5.0124 BFGS: 7 17:23:04 -44.574404 5.1343 BFGS: 8 17:23:04 -45.302579 5.2487 BFGS: 9 17:23:04 -46.046934 5.3571 BFGS: 10 17:23:04 -46.807251 5.4596 BFGS: 11 17:23:04 -47.583824 5.5851 BFGS: 12 17:23:04 -48.379099 5.6780 BFGS: 13 17:23:04 -49.189375 5.7717 BFGS: 14 17:23:04 -50.014223 5.8557 BFGS: 15 17:23:04 -50.853600 5.9507 BFGS: 16 17:23:04 -51.706882 6.0249 BFGS: 17 17:23:04 -52.572975 6.1081 BFGS: 18 17:23:04 -53.451600 6.1715 BFGS: 19 17:23:04 -54.340301 6.2285 BFGS: 20 17:23:04 -55.239554 6.2930 BFGS: 21 17:23:04 -56.147549 6.3353 BFGS: 22 17:23:04 -57.062075 6.3689 BFGS: 23 17:23:04 -57.981646 6.3928 BFGS: 24 17:23:04 -58.904700 6.4089 BFGS: 25 17:23:04 -59.833074 6.4432 BFGS: 26 17:23:04 -60.762876 6.4315 BFGS: 27 17:23:04 -61.690114 6.4050 BFGS: 28 17:23:04 -62.612387 6.3617 BFGS: 29 17:23:04 -63.527021 6.2998 BFGS: 30 17:23:04 -64.431032 6.2167 BFGS: 31 17:23:04 -65.321092 6.1104 BFGS: 32 17:23:04 -66.193527 5.9781 BFGS: 33 17:23:04 -67.044276 5.8170 BFGS: 34 17:23:04 -67.870186 5.6398 BFGS: 35 17:23:04 -68.666331 5.4205 BFGS: 36 17:23:04 -69.426881 5.1544 BFGS: 37 17:23:04 -70.145095 4.8455 BFGS: 38 17:23:04 -70.814457 4.4893 BFGS: 39 17:23:04 -71.427837 4.0811 BFGS: 40 17:23:04 -71.979069 3.6316 BFGS: 41 17:23:04 -72.458773 3.1032 BFGS: 42 17:23:04 -72.858144 2.5211 BFGS: 43 17:23:04 -73.170532 1.8789 BFGS: 44 17:23:04 -73.381815 1.1194 BFGS: 45 17:23:04 -73.479596 0.4753 BFGS: 46 17:23:04 -73.488526 0.3634 BFGS: 47 17:23:04 -73.493781 0.2316 BFGS: 48 17:23:04 -73.498438 0.0648 BFGS: 49 17:23:04 -73.498825 0.0176 BFGS: 50 17:23:04 -73.498849 0.0005 BFGS: 51 17:23:05 -73.498849 0.0000 BFGS: 52 17:23:05 -73.498849 0.0000 BFGS: 53 17:23:05 -73.498849 0.0000 Minimization converged after 53 steps. Maximum force component: 1.8046667261531594e-10 eV/Angstrom Maximum stress component: 7.380492322801717e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cd', 'Cd', 'Cd', 'Cd', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 3.05879635e-53 5.00000000e-01] [4.89407416e-52 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [3.73537989e-01 3.73537989e-01 3.73537989e-01] [1.26462011e-01 6.26462011e-01 8.73537989e-01] [6.26462011e-01 8.73537989e-01 1.26462011e-01] [8.73537989e-01 1.26462011e-01 6.26462011e-01] [6.26462011e-01 6.26462011e-01 6.26462011e-01] [8.73537989e-01 3.73537989e-01 1.26462011e-01] [3.73537989e-01 1.26462011e-01 8.73537989e-01] [1.26462011e-01 8.73537989e-01 3.73537989e-01]] cellpar = Cell([[5.461226421084607, -2.737467367946478e-36, 0.0], [-1.5218054367193413e-35, 5.461226421084607, 0.0], [0.0, 0.0, 5.461226421084607]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.80466673e-10 1.80466673e-10 1.80466673e-10] [-1.80466673e-10 -1.80466673e-10 1.80466673e-10] [-1.80466673e-10 1.80466673e-10 -1.80466673e-10] [ 1.80466673e-10 -1.80466673e-10 -1.80466673e-10] [-1.80466673e-10 -1.80466673e-10 -1.80466673e-10] [ 1.80466673e-10 1.80466673e-10 -1.80466673e-10] [ 1.80466673e-10 -1.80466673e-10 1.80466673e-10] [-1.80466673e-10 1.80466673e-10 1.80466673e-10]] stress = [ 7.38049232e-11 7.38049232e-11 7.38049232e-11 0.00000000e+00 0.00000000e+00 -8.81655282e-33] energy per atom = -6.124904067376483 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0