element(s): ['Al', 'Mg'] AFLOW prototype label: A2B_tI24_141_2e_e Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.1791', '6.0469718', '0.12467986', '0.29233007', '0.95680761'] model name: MEAM_LAMMPS_KimKimLee_2009_AlMg__MO_058537087384_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Mg'] representative atom coordinates = [[0. 0. 0.24967986] [0. 0. 0.41733007] [0. 0. 0.08180761]] spacegroup = 141 cell = [[4.1791, 0, 0], [0, 4.1791, 0], [0, 0, 25.2709]] ========================================= Step Time Energy fmax BFGS: 0 12:16:21 -66.168753 0.123173 BFGS: 1 12:16:22 -66.171551 0.121559 BFGS: 2 12:16:22 -66.187357 0.103371 BFGS: 3 12:16:23 -66.187995 0.101065 BFGS: 4 12:16:23 -66.194679 0.071831 BFGS: 5 12:16:23 -66.199672 0.055871 BFGS: 6 12:16:24 -66.203012 0.037911 BFGS: 7 12:16:24 -66.203707 0.028508 BFGS: 8 12:16:24 -66.203894 0.022623 BFGS: 9 12:16:25 -66.204107 0.020364 BFGS: 10 12:16:25 -66.204540 0.022822 BFGS: 11 12:16:25 -66.205056 0.018327 BFGS: 12 12:16:26 -66.205379 0.007731 BFGS: 13 12:16:26 -66.205449 0.004455 BFGS: 14 12:16:26 -66.205456 0.004056 BFGS: 15 12:16:27 -66.205459 0.004039 BFGS: 16 12:16:27 -66.205464 0.003995 BFGS: 17 12:16:28 -66.205471 0.003877 BFGS: 18 12:16:28 -66.205476 0.003702 BFGS: 19 12:16:28 -66.205478 0.003596 BFGS: 20 12:16:29 -66.205479 0.003544 BFGS: 21 12:16:29 -66.205480 0.003460 BFGS: 22 12:16:29 -66.205484 0.003253 BFGS: 23 12:16:30 -66.205492 0.002768 BFGS: 24 12:16:30 -66.205506 0.002993 BFGS: 25 12:16:30 -66.205524 0.002572 BFGS: 26 12:16:31 -66.205534 0.001155 BFGS: 27 12:16:31 -66.205536 0.000191 BFGS: 28 12:16:31 -66.205536 0.000023 BFGS: 29 12:16:32 -66.205536 0.000002 BFGS: 30 12:16:32 -66.205536 0.000000 BFGS: 31 12:16:32 -66.205536 0.000000 Minimization converged after 31 steps. Maximum force component: 1.5799267490197345e-09 eV/Angstrom Maximum stress component: 5.2495104245309475e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[5.10507455e-32 0.00000000e+00 2.49662513e-01] [5.00000000e-01 5.00000000e-01 7.49662513e-01] [1.46842897e-33 5.00000000e-01 4.99662513e-01] [5.00000000e-01 0.00000000e+00 9.99662513e-01] [5.00000000e-01 1.32058357e-32 5.00337487e-01] [0.00000000e+00 5.00000000e-01 3.37486929e-04] [5.00000000e-01 5.00000000e-01 2.50337487e-01] [1.54361894e-32 1.10048631e-32 7.50337487e-01] [0.00000000e+00 7.33657538e-34 4.18193607e-01] [5.00000000e-01 5.00000000e-01 9.18193607e-01] [1.11498012e-32 5.00000000e-01 6.68193607e-01] [5.00000000e-01 0.00000000e+00 1.68193607e-01] [5.00000000e-01 1.10048631e-32 3.31806393e-01] [1.60346224e-32 5.00000000e-01 8.31806393e-01] [5.00000000e-01 5.00000000e-01 8.18063925e-02] [7.71881294e-34 9.53754799e-33 5.81806393e-01] [1.68700984e-32 8.16194011e-33 8.12590108e-02] [5.00000000e-01 5.00000000e-01 5.81259011e-01] [1.50812326e-32 5.00000000e-01 3.31259011e-01] [5.00000000e-01 1.46731508e-33 8.31259011e-01] [5.00000000e-01 2.20097261e-32 6.68740989e-01] [0.00000000e+00 5.00000000e-01 1.68740989e-01] [5.00000000e-01 5.00000000e-01 4.18740989e-01] [0.00000000e+00 7.33657538e-33 9.18740989e-01]] cellpar = Cell([[4.200172086362392, -1.2747138543834406e-37, 6.776234859964867e-39], [3.4599636706204224e-38, 4.200172086362392, 4.943237472378989e-18], [2.119361194407439e-37, 2.987208447473187e-17, 25.449812871696135]]) forces = [[-6.47138975e-32 1.55951343e-28 1.32765023e-10] [-7.76566770e-32 1.55860744e-28 1.32765023e-10] [-6.47138975e-32 1.55977229e-28 1.32765023e-10] [-3.88283385e-32 1.55938400e-28 1.32765023e-10] [ 2.58855590e-32 -1.55938400e-28 -1.32765023e-10] [ 1.03542236e-31 -1.55757201e-28 -1.32765023e-10] [-3.88283385e-32 -1.55614831e-28 -1.32765023e-10] [ 3.88283385e-32 -1.56054885e-28 -1.32765023e-10] [-2.58855590e-32 -1.85447472e-27 -1.57992675e-09] [-1.03542236e-31 -1.85457827e-27 -1.57992675e-09] [ 1.29427795e-32 -1.85443590e-27 -1.57992675e-09] [ 1.29427795e-32 -1.85435824e-27 -1.57992675e-09] [-1.03542236e-31 1.85452650e-27 1.57992675e-09] [-2.58855590e-32 1.85450061e-27 1.57992675e-09] [-1.16485016e-31 1.85426764e-27 1.57992675e-09] [-1.94141693e-31 1.85435824e-27 1.57992675e-09] [-1.16485016e-31 1.68882379e-28 1.43732125e-10] [ 5.17711180e-32 1.68500567e-28 1.43732125e-10] [-1.68256134e-31 1.68591167e-28 1.43732125e-10] [-1.16485016e-31 1.68837079e-28 1.43732125e-10] [ 7.76566770e-32 -1.68552338e-28 -1.43732125e-10] [ 2.32970031e-31 -1.68617052e-28 -1.43732125e-10] [ 7.76566770e-32 -1.68862965e-28 -1.43732125e-10] [ 8.41280668e-32 -1.68862965e-28 -1.43732125e-10]] stress = [ 5.24951042e-11 5.24951042e-11 -1.23962171e-11 -3.52283965e-26 -4.22720558e-48 -1.23051722e-62] energy per atom = -2.758564011446651 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0