element(s): ['Cu', 'Ti'] AFLOW prototype label: A3B2_tI10_139_ae_e 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: ['3.1589', '4.6992624', '0.79055953', '0.60362704'] model name: MEAM_LAMMPS_MirazDhariwalMeng_2020_CuNTi__MO_122936827583_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Cu', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.79055953] [0. 0. 0.60362704]] spacegroup = 139 cell = [[3.1589, 0, 0], [0, 3.1589, 0], [0, 0, 14.8445]] ========================================= Step Time Energy fmax BFGS: 0 17:03:24 -42.358008 0.4829 BFGS: 1 17:03:24 -42.364964 0.4733 BFGS: 2 17:03:24 -42.410281 0.4015 BFGS: 3 17:03:24 -42.446676 0.3251 BFGS: 4 17:03:24 -42.474044 0.2442 BFGS: 5 17:03:24 -42.492381 0.2006 BFGS: 6 17:03:24 -42.501983 0.2680 BFGS: 7 17:03:25 -42.504620 0.2937 BFGS: 8 17:03:25 -42.506899 0.2935 BFGS: 9 17:03:25 -42.513801 0.2595 BFGS: 10 17:03:25 -42.520876 0.1998 BFGS: 11 17:03:25 -42.527761 0.2203 BFGS: 12 17:03:25 -42.534511 0.2614 BFGS: 13 17:03:25 -42.541413 0.2841 BFGS: 14 17:03:25 -42.548475 0.2940 BFGS: 15 17:03:25 -42.555572 0.2942 BFGS: 16 17:03:25 -42.562546 0.2871 BFGS: 17 17:03:25 -42.569248 0.2739 BFGS: 18 17:03:25 -42.575564 0.2557 BFGS: 19 17:03:26 -42.581417 0.2334 BFGS: 20 17:03:26 -42.586751 0.2073 BFGS: 21 17:03:26 -42.591522 0.1778 BFGS: 22 17:03:26 -42.595682 0.1449 BFGS: 23 17:03:26 -42.599173 0.1084 BFGS: 24 17:03:26 -42.601922 0.1014 BFGS: 25 17:03:26 -42.603843 0.0982 BFGS: 26 17:03:26 -42.604819 0.0813 BFGS: 27 17:03:26 -42.605339 0.0618 BFGS: 28 17:03:26 -42.606086 0.0271 BFGS: 29 17:03:26 -42.606211 0.0203 BFGS: 30 17:03:26 -42.606266 0.0130 BFGS: 31 17:03:26 -42.606294 0.0081 BFGS: 32 17:03:26 -42.606323 0.0036 BFGS: 33 17:03:26 -42.606331 0.0013 BFGS: 34 17:03:26 -42.606332 0.0002 BFGS: 35 17:03:26 -42.606332 0.0000 BFGS: 36 17:03:27 -42.606332 0.0000 BFGS: 37 17:03:27 -42.606332 0.0000 BFGS: 38 17:03:27 -42.606332 0.0000 Minimization converged after 38 steps. Maximum force component: 7.738472615958714e-09 eV/Angstrom Maximum stress component: 1.6593536568650907e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [9.08621914e-34 0.00000000e+00 7.84622291e-01] [2.00585182e-33 0.00000000e+00 2.15377709e-01] [5.00000000e-01 5.00000000e-01 2.84622291e-01] [5.00000000e-01 5.00000000e-01 7.15377709e-01] [0.00000000e+00 0.00000000e+00 6.06566052e-01] [0.00000000e+00 0.00000000e+00 3.93433948e-01] [5.00000000e-01 5.00000000e-01 1.06566052e-01] [5.00000000e-01 5.00000000e-01 8.93433948e-01]] cellpar = Cell([[3.0002554614979395, 1.1587533236281927e-36, 3.117020082514309e-32], [1.5818441036965625e-36, 3.000255461497939, 2.321486639894242e-16], [4.844254152770703e-32, 1.1445477780919664e-15, 16.063331539333117]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.33370817e-41 5.51383240e-25 7.73847262e-09] [-2.33370817e-41 -5.51383231e-25 -7.73847262e-09] [ 2.33370817e-41 5.51383212e-25 7.73847262e-09] [-2.33370817e-41 -5.51383231e-25 -7.73847262e-09] [ 1.83590433e-41 4.33767552e-25 6.08777719e-09] [-1.83590433e-41 -4.33767543e-25 -6.08777719e-09] [ 9.24525095e-33 4.33767552e-25 6.08777719e-09] [ 1.84905019e-32 -4.33767538e-25 -6.08777719e-09]] stress = [-1.65935366e-10 -1.65935366e-10 1.91865796e-11 -3.12646861e-26 -5.11512905e-34 7.41780310e-49] energy per atom = -4.260633190709463 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0