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 17:11:59 -42.358008 0.482863 BFGS: 1 17:11:59 -42.364964 0.473299 BFGS: 2 17:11:59 -42.410281 0.401450 BFGS: 3 17:11:59 -42.446676 0.325128 BFGS: 4 17:11:59 -42.474044 0.244193 BFGS: 5 17:11:59 -42.492381 0.200576 BFGS: 6 17:11:59 -42.501983 0.267980 BFGS: 7 17:11:59 -42.504620 0.293681 BFGS: 8 17:11:59 -42.506899 0.293498 BFGS: 9 17:11:59 -42.513801 0.259507 BFGS: 10 17:11:59 -42.520876 0.199838 BFGS: 11 17:11:59 -42.527761 0.220326 BFGS: 12 17:11:59 -42.534511 0.261411 BFGS: 13 17:11:59 -42.541413 0.284135 BFGS: 14 17:11:59 -42.548475 0.293972 BFGS: 15 17:11:59 -42.555572 0.294247 BFGS: 16 17:11:59 -42.562546 0.287056 BFGS: 17 17:11:59 -42.569248 0.273854 BFGS: 18 17:11:59 -42.575564 0.255703 BFGS: 19 17:11:59 -42.581417 0.233357 BFGS: 20 17:11:59 -42.586751 0.207300 BFGS: 21 17:11:59 -42.591522 0.177791 BFGS: 22 17:11:59 -42.595682 0.144885 BFGS: 23 17:11:59 -42.599173 0.108432 BFGS: 24 17:11:59 -42.601922 0.101414 BFGS: 25 17:11:59 -42.603843 0.098244 BFGS: 26 17:11:59 -42.604819 0.081305 BFGS: 27 17:11:59 -42.605339 0.061846 BFGS: 28 17:11:59 -42.606086 0.027132 BFGS: 29 17:11:59 -42.606211 0.020314 BFGS: 30 17:12:00 -42.606266 0.013004 BFGS: 31 17:12:00 -42.606294 0.008098 BFGS: 32 17:12:00 -42.606323 0.003608 BFGS: 33 17:12:00 -42.606331 0.001344 BFGS: 34 17:12:00 -42.606332 0.000219 BFGS: 35 17:12:00 -42.606332 0.000025 BFGS: 36 17:12:00 -42.606332 0.000001 BFGS: 37 17:12:00 -42.606332 0.000000 BFGS: 38 17:12:00 -42.606332 0.000000 Minimization converged after 38 steps. Maximum force component: 7.73847169633843e-09 eV/Angstrom Maximum stress component: 1.6593496872474237e-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] [0.00000000e+00 0.00000000e+00 7.84622291e-01] [2.94906811e-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([[3.000255461497941, 7.241788397041735e-37, 4.842399484186859e-32], [6.760612458059654e-38, 3.0002554614979395, 1.2617530405507299e-17], [1.6433146583307147e-32, 6.361689807448741e-17, 16.063331539333113]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 7.91662921e-42 3.06472914e-26 7.73847170e-09] [-7.91662921e-42 -3.06472821e-26 -7.73847170e-09] [ 7.91662921e-42 3.06472752e-26 7.73847170e-09] [-7.91662921e-42 -3.06472764e-26 -7.73847170e-09] [ 9.24525094e-33 2.41099308e-26 6.08778090e-09] [-4.62262547e-33 -2.41099285e-26 -6.08778090e-09] [ 4.62262547e-33 2.41099296e-26 6.08778090e-09] [-6.22793570e-42 -2.41099238e-26 -6.08778090e-09]] stress = [-1.65934969e-10 -1.65934969e-10 1.91867639e-11 -3.27115352e-26 -1.27878226e-34 9.52353813e-50] energy per atom = -4.260633190709464 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0