element(s): ['Cu', 'Ti'] AFLOW prototype label: A4B_oP20_62_4c_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.5591', '0.95852252', '2.8475357', '0.84470238', '0.0036219234', '0.85097181', '0.79952987', '0.81730548', '0.39421691', '0.82568956', '0.20234725', '0.85112471', '0.59621782'] model name: MEAM_LAMMPS_MirazDhariwalMeng_2020_CuNTi__MO_122936827583_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Ti'] representative atom coordinates = [[0.84470238 0.25 0.00362192] [0.85097181 0.25 0.79952987] [0.81730548 0.25 0.39421691] [0.82568956 0.25 0.20234725] [0.85112471 0.25 0.59621782]] spacegroup = 62 cell = [[4.5591, 0, 0], [0, 4.37, 0], [0, 0, 12.9822]] ========================================= Step Time Energy fmax BFGS: 0 22:18:21 -78.841488 0.325898 BFGS: 1 22:18:21 -78.853272 0.254813 BFGS: 2 22:18:22 -78.882705 0.206755 BFGS: 3 22:18:22 -78.885517 0.201941 BFGS: 4 22:18:22 -78.904913 0.152834 BFGS: 5 22:18:22 -78.910221 0.135411 BFGS: 6 22:18:22 -78.920178 0.149047 BFGS: 7 22:18:22 -78.929190 0.138006 BFGS: 8 22:18:22 -78.935654 0.108304 BFGS: 9 22:18:22 -78.938170 0.085862 BFGS: 10 22:18:23 -78.939489 0.070704 BFGS: 11 22:18:23 -78.940542 0.054248 BFGS: 12 22:18:23 -78.941256 0.041795 BFGS: 13 22:18:23 -78.941687 0.035925 BFGS: 14 22:18:23 -78.942050 0.034963 BFGS: 15 22:18:23 -78.942393 0.027236 BFGS: 16 22:18:23 -78.942606 0.017763 BFGS: 17 22:18:24 -78.942694 0.015699 BFGS: 18 22:18:24 -78.942739 0.014593 BFGS: 19 22:18:24 -78.942784 0.013875 BFGS: 20 22:18:24 -78.942820 0.013645 BFGS: 21 22:18:24 -78.942842 0.013651 BFGS: 22 22:18:24 -78.942862 0.013426 BFGS: 23 22:18:24 -78.942889 0.012474 BFGS: 24 22:18:24 -78.942926 0.010877 BFGS: 25 22:18:25 -78.942961 0.008282 BFGS: 26 22:18:25 -78.942985 0.008002 BFGS: 27 22:18:25 -78.943002 0.008013 BFGS: 28 22:18:25 -78.943020 0.006525 BFGS: 29 22:18:25 -78.943034 0.005175 BFGS: 30 22:18:25 -78.943040 0.004445 BFGS: 31 22:18:25 -78.943042 0.004048 BFGS: 32 22:18:25 -78.943045 0.004222 BFGS: 33 22:18:26 -78.943050 0.004222 BFGS: 34 22:18:26 -78.943058 0.004477 BFGS: 35 22:18:26 -78.943064 0.003110 BFGS: 36 22:18:26 -78.943067 0.002556 BFGS: 37 22:18:26 -78.943068 0.002160 BFGS: 38 22:18:27 -78.943069 0.002133 BFGS: 39 22:18:27 -78.943071 0.002339 BFGS: 40 22:18:27 -78.943074 0.001967 BFGS: 41 22:18:27 -78.943076 0.001982 BFGS: 42 22:18:27 -78.943077 0.001559 BFGS: 43 22:18:27 -78.943077 0.001332 BFGS: 44 22:18:28 -78.943078 0.001148 BFGS: 45 22:18:28 -78.943079 0.000582 BFGS: 46 22:18:28 -78.943079 0.000135 BFGS: 47 22:18:28 -78.943079 0.000068 BFGS: 48 22:18:28 -78.943079 0.000060 BFGS: 49 22:18:28 -78.943079 0.000053 BFGS: 50 22:18:28 -78.943079 0.000049 BFGS: 51 22:18:29 -78.943079 0.000030 BFGS: 52 22:18:29 -78.943079 0.000029 BFGS: 53 22:18:29 -78.943079 0.000033 BFGS: 54 22:18:29 -78.943079 0.000033 BFGS: 55 22:18:29 -78.943079 0.000039 BFGS: 56 22:18:30 -78.943079 0.000024 BFGS: 57 22:18:30 -78.943079 0.000006 BFGS: 58 22:18:30 -78.943079 0.000000 BFGS: 59 22:18:30 -78.943079 0.000000 BFGS: 60 22:18:30 -78.943079 0.000000 Minimization converged after 60 steps. Maximum force component: 2.5434207833656495e-09 eV/Angstrom Maximum stress component: 2.5292955089006634e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.84030552 0.25 0.00331287] [0.65969448 0.75 0.50331287] [0.15969448 0.75 0.99668713] [0.34030552 0.25 0.49668713] [0.84665069 0.25 0.80048085] [0.65334931 0.75 0.30048085] [0.15334931 0.75 0.19951915] [0.34665069 0.25 0.69951915] [0.81237133 0.25 0.39413135] [0.68762867 0.75 0.89413135] [0.18762867 0.75 0.60586865] [0.31237133 0.25 0.10586865] [0.82923071 0.25 0.20307302] [0.67076929 0.75 0.70307302] [0.17076929 0.75 0.79692698] [0.32923071 0.25 0.29692698] [0.8452472 0.25 0.59836151] [0.6547528 0.75 0.09836151] [0.1547528 0.75 0.40163849] [0.3452472 0.25 0.90163849]] cellpar = Cell([[4.590235154696531, 3.7646440741470354e-37, 0.0], [1.5640944749260363e-37, 4.318149400467631, 0.0], [0.0, 0.0, 13.151997121593789]]) forces = [[-1.25463314e-09 1.53022740e-31 -1.59681821e-09] [ 1.25463314e-09 1.06450601e-31 -1.59681821e-09] [ 1.25463314e-09 1.02897717e-46 1.59681821e-09] [-1.25463314e-09 -2.66126504e-32 1.59681821e-09] [ 7.76341413e-10 7.98379511e-32 -1.39335367e-09] [-7.76341413e-10 -6.36710103e-47 -1.39335367e-09] [-7.76341413e-10 -6.65316259e-32 1.39335367e-09] [ 7.76341413e-10 -1.06450601e-31 1.39335367e-09] [-6.91283696e-10 -1.33063252e-31 -1.03170047e-10] [ 6.91283696e-10 5.32253007e-32 -1.03170047e-10] [ 6.91283696e-10 1.59675902e-31 1.03170047e-10] [-6.91283696e-10 2.66126504e-32 1.03170047e-10] [ 7.39933178e-10 -5.32253007e-32 2.54342078e-09] [-7.39933178e-10 2.66126504e-32 2.54342078e-09] [-7.39933178e-10 5.32253007e-32 -2.54342078e-09] [ 7.39933178e-10 -3.07708770e-32 -2.54342078e-09] [ 6.49335396e-10 5.32547150e-47 -5.66348871e-10] [-6.49335396e-10 1.06450601e-31 -5.66348871e-10] [-6.49335396e-10 -5.32547150e-47 5.66348871e-10] [ 6.49335396e-10 5.32547150e-47 5.66348871e-10]] stress = [-1.53670107e-11 -2.52929551e-11 -1.74614801e-11 0.00000000e+00 0.00000000e+00 -6.21853182e-34] energy per atom = -3.9471539319975952 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0