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 16:51:09 -78.841488 0.325898 BFGS: 1 16:51:09 -78.853272 0.254813 BFGS: 2 16:51:09 -78.882705 0.206755 BFGS: 3 16:51:09 -78.885517 0.201941 BFGS: 4 16:51:09 -78.904913 0.152834 BFGS: 5 16:51:09 -78.910221 0.135411 BFGS: 6 16:51:10 -78.920178 0.149047 BFGS: 7 16:51:10 -78.929190 0.138006 BFGS: 8 16:51:10 -78.935654 0.108304 BFGS: 9 16:51:10 -78.938170 0.085862 BFGS: 10 16:51:10 -78.939489 0.070704 BFGS: 11 16:51:10 -78.940542 0.054248 BFGS: 12 16:51:10 -78.941256 0.041795 BFGS: 13 16:51:11 -78.941687 0.035925 BFGS: 14 16:51:11 -78.942050 0.034963 BFGS: 15 16:51:11 -78.942393 0.027236 BFGS: 16 16:51:11 -78.942606 0.017763 BFGS: 17 16:51:12 -78.942694 0.015699 BFGS: 18 16:51:12 -78.942739 0.014593 BFGS: 19 16:51:12 -78.942784 0.013875 BFGS: 20 16:51:12 -78.942820 0.013645 BFGS: 21 16:51:13 -78.942842 0.013651 BFGS: 22 16:51:13 -78.942862 0.013426 BFGS: 23 16:51:13 -78.942889 0.012474 BFGS: 24 16:51:13 -78.942926 0.010877 BFGS: 25 16:51:14 -78.942961 0.008282 BFGS: 26 16:51:14 -78.942985 0.008002 BFGS: 27 16:51:14 -78.943002 0.008013 BFGS: 28 16:51:14 -78.943020 0.006525 BFGS: 29 16:51:14 -78.943034 0.005175 BFGS: 30 16:51:14 -78.943040 0.004445 BFGS: 31 16:51:15 -78.943042 0.004048 BFGS: 32 16:51:15 -78.943045 0.004222 BFGS: 33 16:51:15 -78.943050 0.004222 BFGS: 34 16:51:15 -78.943058 0.004477 BFGS: 35 16:51:16 -78.943064 0.003110 BFGS: 36 16:51:16 -78.943067 0.002556 BFGS: 37 16:51:16 -78.943068 0.002160 BFGS: 38 16:51:16 -78.943069 0.002133 BFGS: 39 16:51:16 -78.943071 0.002339 BFGS: 40 16:51:16 -78.943074 0.001967 BFGS: 41 16:51:16 -78.943076 0.001982 BFGS: 42 16:51:16 -78.943077 0.001559 BFGS: 43 16:51:16 -78.943077 0.001332 BFGS: 44 16:51:16 -78.943078 0.001148 BFGS: 45 16:51:16 -78.943079 0.000582 BFGS: 46 16:51:16 -78.943079 0.000135 BFGS: 47 16:51:16 -78.943079 0.000068 BFGS: 48 16:51:16 -78.943079 0.000060 BFGS: 49 16:51:16 -78.943079 0.000053 BFGS: 50 16:51:16 -78.943079 0.000049 BFGS: 51 16:51:16 -78.943079 0.000030 BFGS: 52 16:51:16 -78.943079 0.000029 BFGS: 53 16:51:16 -78.943079 0.000033 BFGS: 54 16:51:16 -78.943079 0.000033 BFGS: 55 16:51:17 -78.943079 0.000039 BFGS: 56 16:51:17 -78.943079 0.000024 BFGS: 57 16:51:17 -78.943079 0.000006 BFGS: 58 16:51:17 -78.943079 0.000000 BFGS: 59 16:51:18 -78.943079 0.000000 BFGS: 60 16:51:18 -78.943079 0.000000 Minimization converged after 60 steps. Maximum force component: 2.543419508045739e-09 eV/Angstrom Maximum stress component: 2.5292692108905663e-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, 5.125248347056746e-37, 0.0], [-8.222205416763512e-37, 4.3181494004676315, 0.0], [0.0, 0.0, 13.151997121593789]]) forces = [[-1.25463645e-09 -1.40087014e-46 -1.59682072e-09] [ 1.25463645e-09 1.40087014e-46 -1.59682072e-09] [ 1.25463645e-09 1.40087014e-46 1.59682072e-09] [-1.25463645e-09 -8.51604811e-31 1.59682072e-09] [ 7.76338248e-10 2.12901203e-31 -1.39335411e-09] [-7.76338248e-10 -2.12901203e-31 -1.39335411e-09] [-7.76338248e-10 -2.12901203e-31 1.39335411e-09] [ 7.76338248e-10 2.12901203e-31 1.39335411e-09] [-6.91282269e-10 -2.12901203e-31 -1.03171179e-10] [ 6.91282269e-10 4.25802406e-31 -1.03171179e-10] [ 6.91282269e-10 4.25802406e-31 1.03171179e-10] [-6.91282269e-10 -7.71854423e-47 1.03171179e-10] [ 7.39932356e-10 8.26174903e-47 2.54341951e-09] [-7.39932356e-10 -8.26174903e-47 2.54341951e-09] [-7.39932356e-10 -8.26174903e-47 -2.54341951e-09] [ 7.39932356e-10 8.26174903e-47 -2.54341951e-09] [ 6.49341175e-10 4.25802406e-31 -5.66339174e-10] [-6.49341175e-10 -8.51604811e-31 -5.66339174e-10] [-6.49341175e-10 -4.25802406e-31 5.66339174e-10] [ 6.49341175e-10 -8.51604811e-31 5.66339174e-10]] stress = [-1.53671249e-11 -2.52926921e-11 -1.74614630e-11 0.00000000e+00 0.00000000e+00 -6.21853182e-34] energy per atom = -3.947153931997599 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0