element(s): ['Al', 'Ca', 'Si'] AFLOW prototype label: A2BC2_hP5_164_d_a_d Parameter names: ['a', 'c/a', 'z2', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.1593', '1.7040127', '0.37009927', '0.73610119'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Ca', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.62990073] [0. 0. 0. ] [0.33333333 0.66666667 0.26389881]] spacegroup = 164 cell = [[4.1593, 0, 0], [-2.07965, 3.6020594619606, 0], [0, 0, 7.0875]] ========================================= Step Time Energy fmax BFGS: 0 16:01:16 -35.103419 9.8659 BFGS: 1 16:01:16 -37.019454 9.9482 BFGS: 2 16:01:16 -38.930124 10.0410 BFGS: 3 16:01:16 -40.679961 10.0651 BFGS: 4 16:01:16 -42.178676 9.9804 BFGS: 5 16:01:16 -43.477597 9.7816 BFGS: 6 16:01:16 -44.648250 9.3874 BFGS: 7 16:01:16 -45.734394 8.8719 BFGS: 8 16:01:16 -46.754915 8.2488 BFGS: 9 16:01:16 -47.714962 7.5598 BFGS: 10 16:01:16 -48.609553 6.7875 BFGS: 11 16:01:16 -49.416609 5.9239 BFGS: 12 16:01:16 -50.113061 4.9468 BFGS: 13 16:01:16 -50.675661 3.8169 BFGS: 14 16:01:16 -51.092067 2.5346 BFGS: 15 16:01:16 -51.372943 2.8598 BFGS: 16 16:01:16 -51.560194 3.4764 BFGS: 17 16:01:16 -51.690055 3.6101 BFGS: 18 16:01:16 -51.802244 3.4696 BFGS: 19 16:01:16 -51.907756 3.1553 BFGS: 20 16:01:16 -52.004315 2.7806 BFGS: 21 16:01:16 -52.090348 2.2998 BFGS: 22 16:01:16 -52.159191 1.9462 BFGS: 23 16:01:16 -52.216787 1.3968 BFGS: 24 16:01:16 -52.257322 1.0412 BFGS: 25 16:01:16 -52.283978 0.6165 BFGS: 26 16:01:16 -52.297886 0.3678 BFGS: 27 16:01:16 -52.303262 0.3515 BFGS: 28 16:01:16 -52.306850 0.2882 BFGS: 29 16:01:16 -52.313867 0.2721 BFGS: 30 16:01:16 -52.324658 0.3325 BFGS: 31 16:01:16 -52.349902 0.4478 BFGS: 32 16:01:16 -52.396248 0.5340 BFGS: 33 16:01:16 -52.473469 0.7527 BFGS: 34 16:01:16 -52.587134 1.1428 BFGS: 35 16:01:16 -52.732296 1.4710 BFGS: 36 16:01:16 -52.858828 4.4057 BFGS: 37 16:01:16 -53.174361 2.5615 BFGS: 38 16:01:16 -53.495816 3.4320 BFGS: 39 16:01:16 -53.615299 6.9996 BFGS: 40 16:01:17 -54.051077 7.0651 BFGS: 41 16:01:17 -54.533942 6.1603 BFGS: 42 16:01:17 -55.017163 5.6386 BFGS: 43 16:01:17 -55.525880 5.9409 BFGS: 44 16:01:17 -56.053393 6.2456 BFGS: 45 16:01:17 -56.605282 6.5059 BFGS: 46 16:01:17 -57.177981 6.7387 BFGS: 47 16:01:17 -57.759475 6.9084 BFGS: 48 16:01:18 -58.342042 7.0088 BFGS: 49 16:01:18 -58.916149 7.0332 BFGS: 50 16:01:18 -59.474751 6.9793 BFGS: 51 16:01:18 -60.006449 6.8256 BFGS: 52 16:01:18 -60.502260 6.5746 BFGS: 53 16:01:19 -60.953413 6.2146 BFGS: 54 16:01:19 -61.355292 5.7657 BFGS: 55 16:01:19 -61.704408 5.2086 BFGS: 56 16:01:19 -62.002353 4.5826 BFGS: 57 16:01:19 -62.247036 3.8846 BFGS: 58 16:01:19 -62.443420 3.1482 BFGS: 59 16:01:19 -62.590603 2.3904 BFGS: 60 16:01:19 -62.694258 1.6122 BFGS: 61 16:01:19 -62.754923 0.8486 BFGS: 62 16:01:19 -62.778034 0.2918 BFGS: 63 16:01:19 -62.778569 0.3707 BFGS: 64 16:01:19 -62.778855 0.0069 BFGS: 65 16:01:19 -62.778856 0.0008 BFGS: 66 16:01:19 -62.778856 0.0000 BFGS: 67 16:01:19 -62.778856 0.0000 BFGS: 68 16:01:19 -62.778856 0.0000 BFGS: 69 16:01:19 -62.778856 0.0000 Minimization converged after 69 steps. Maximum force component: 4.3763261018305155e-09 eV/Angstrom Maximum stress component: 1.3047959991820262e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Ca', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 5.92217283e-01] [6.66666663e-01 3.33333337e-01 4.07782717e-01] [9.99999997e-01 3.33333332e-09 0.00000000e+00] [3.33333330e-01 6.66666670e-01 2.34594952e-01] [6.66666663e-01 3.33333337e-01 7.65405048e-01]] cellpar = Cell([[2.606158570310075, 6.167867041335678e-18, -6.191274676995754e-35], [-1.3030792851550375, 2.2569995281790622, -1.3947384997610416e-34], [-1.0182230528782745e-35, -2.8404473741528895e-34, 9.861253286121727]]) forces = [[-2.74119548e-30 4.74788984e-30 -3.51448303e-09] [ 4.79709209e-30 1.18697246e-30 3.51448303e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.42649435e-31 5.93486230e-31 4.37632610e-09] [ 4.51877261e-45 1.26056229e-43 -4.37632610e-09]] stress = [ 3.36463337e-11 3.36463337e-11 1.30479600e-10 -4.72580272e-32 -8.18533042e-32 5.85331098e-27] energy per atom = -12.555771256707072 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0