element(s): ['Cd', 'Hg'] AFLOW prototype label: AB2_tI6_139_a_e Parameter names: ['a', 'c/a', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.0719', '2.191876', '0.66702971'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cd', 'Hg'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.66702971]] spacegroup = 139 cell = [[4.0719, 0, 0], [0, 4.0719, 0], [0, 0, 8.9251]] ========================================= Step Time Energy fmax BFGS: 0 13:48:01 -1.032769 0.2825 BFGS: 1 13:48:01 -1.036060 0.2829 BFGS: 2 13:48:01 -1.077543 0.2872 BFGS: 3 13:48:01 -1.120296 0.2957 BFGS: 4 13:48:01 -1.164309 0.3068 BFGS: 5 13:48:01 -1.209529 0.3176 BFGS: 6 13:48:01 -1.255880 0.3280 BFGS: 7 13:48:01 -1.303256 0.3381 BFGS: 8 13:48:01 -1.351445 0.3475 BFGS: 9 13:48:01 -1.400280 0.3569 BFGS: 10 13:48:01 -1.449535 0.3648 BFGS: 11 13:48:01 -1.497828 0.3710 BFGS: 12 13:48:01 -1.544583 0.3755 BFGS: 13 13:48:02 -1.589260 0.3788 BFGS: 14 13:48:02 -1.631134 0.3792 BFGS: 15 13:48:02 -1.669565 0.3768 BFGS: 16 13:48:02 -1.703992 0.3710 BFGS: 17 13:48:02 -1.733982 0.3614 BFGS: 18 13:48:02 -1.759485 0.3472 BFGS: 19 13:48:02 -1.781204 0.3254 BFGS: 20 13:48:02 -1.798255 0.4036 BFGS: 21 13:48:02 -1.811485 0.5128 BFGS: 22 13:48:02 -1.820981 0.6159 BFGS: 23 13:48:02 -1.826787 0.6935 BFGS: 24 13:48:02 -1.830065 0.7478 BFGS: 25 13:48:02 -1.833696 0.7814 BFGS: 26 13:48:02 -1.841232 0.8113 BFGS: 27 13:48:02 -1.848196 0.7937 BFGS: 28 13:48:02 -1.851963 0.7462 BFGS: 29 13:48:02 -1.853091 0.7173 BFGS: 30 13:48:02 -1.853613 0.6913 BFGS: 31 13:48:02 -1.853785 0.6818 BFGS: 32 13:48:02 -1.853995 0.6657 BFGS: 33 13:48:02 -1.854138 0.6587 BFGS: 34 13:48:02 -1.854803 0.6371 BFGS: 35 13:48:02 -1.856243 0.6065 BFGS: 36 13:48:02 -1.860102 0.5510 BFGS: 37 13:48:02 -1.869103 0.4612 BFGS: 38 13:48:02 -1.883017 0.3734 BFGS: 39 13:48:02 -1.900575 0.3006 BFGS: 40 13:48:02 -1.921185 0.2403 BFGS: 41 13:48:02 -1.943827 0.2056 BFGS: 42 13:48:02 -1.967219 0.1869 BFGS: 43 13:48:02 -1.989696 0.1609 BFGS: 44 13:48:02 -2.009089 0.1253 BFGS: 45 13:48:02 -2.023494 0.0787 BFGS: 46 13:48:02 -2.030885 0.0519 BFGS: 47 13:48:02 -2.033327 0.0408 BFGS: 48 13:48:02 -2.034189 0.0300 BFGS: 49 13:48:02 -2.035125 0.0165 BFGS: 50 13:48:02 -2.035688 0.0065 BFGS: 51 13:48:02 -2.035825 0.0011 BFGS: 52 13:48:02 -2.035831 0.0011 BFGS: 53 13:48:02 -2.035833 0.0005 BFGS: 54 13:48:02 -2.035833 0.0001 BFGS: 55 13:48:02 -2.035833 0.0000 BFGS: 56 13:48:02 -2.035833 0.0000 BFGS: 57 13:48:02 -2.035833 0.0000 BFGS: 58 13:48:02 -2.035833 0.0000 BFGS: 59 13:48:02 -2.035833 0.0000 Minimization converged after 59 steps. Maximum force component: 1.930904444272184e-09 eV/Angstrom Maximum stress component: 1.8730891492901872e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cd', 'Cd', 'Hg', 'Hg', 'Hg', 'Hg'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.72622305e-33 0.00000000e+00 6.73904103e-01] [1.40915807e-32 0.00000000e+00 3.26095897e-01] [5.00000000e-01 5.00000000e-01 1.73904103e-01] [5.00000000e-01 5.00000000e-01 8.26095897e-01]] cellpar = Cell([[3.058158174633483, 2.1750565242077274e-35, 6.997397257365211e-32], [6.486502369802951e-35, 3.058158174633487, 1.2181339911273992e-16], [-9.466740597847045e-35, 1.8239436704939882e-16, 8.631181756842324]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.11782952e-44 4.08039251e-26 1.93090444e-09] [ 2.11782952e-44 -4.08039251e-26 -1.93090444e-09] [-2.11782952e-44 4.08039251e-26 1.93090444e-09] [ 2.11782952e-44 -4.08039251e-26 -1.93090444e-09]] stress = [ 1.87308915e-10 1.87308915e-10 1.39064736e-10 -1.23356902e-25 -1.00953474e-44 1.02689415e-59] energy per atom = -0.339305490091087 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0