element(s): ['Ni', 'Ti'] AFLOW prototype label: AB_oC8_63_c_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0244', '3.1394987', '1.3058127', '0.91444432', '0.64244755'] model name: MEAM_LAMMPS_KavousiNovakBaskes_2019_NiTi__MO_050461957184_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni', 'Ti'] representative atom coordinates = [[0. 0.91444432 0.25 ] [0. 0.64244755 0.25 ]] spacegroup = 63 cell = [[3.0244, 0, 0], [0, 9.4951, 0], [0, 0, 3.9493]] ========================================= Step Time Energy fmax BFGS: 0 16:19:10 -39.556865 0.9355 BFGS: 1 16:19:10 -39.609095 0.8163 BFGS: 2 16:19:10 -39.751173 0.3603 BFGS: 3 16:19:10 -39.805856 0.3080 BFGS: 4 16:19:10 -39.811957 0.2993 BFGS: 5 16:19:10 -39.831448 0.2333 BFGS: 6 16:19:10 -39.834015 0.2227 BFGS: 7 16:19:10 -39.844112 0.2150 BFGS: 8 16:19:10 -39.856508 0.2654 BFGS: 9 16:19:10 -39.869673 0.2789 BFGS: 10 16:19:10 -39.883223 0.2682 BFGS: 11 16:19:10 -39.896395 0.2387 BFGS: 12 16:19:10 -39.908377 0.1975 BFGS: 13 16:19:10 -39.918401 0.2540 BFGS: 14 16:19:10 -39.925852 0.3045 BFGS: 15 16:19:10 -39.930670 0.3376 BFGS: 16 16:19:10 -39.933592 0.3213 BFGS: 17 16:19:10 -39.942949 0.2145 BFGS: 18 16:19:10 -39.949412 0.1338 BFGS: 19 16:19:10 -39.954379 0.1414 BFGS: 20 16:19:10 -39.956367 0.1554 BFGS: 21 16:19:10 -39.957293 0.1479 BFGS: 22 16:19:10 -39.958174 0.1294 BFGS: 23 16:19:10 -39.959771 0.0877 BFGS: 24 16:19:10 -39.961659 0.0520 BFGS: 25 16:19:10 -39.962839 0.0251 BFGS: 26 16:19:10 -39.963113 0.0066 BFGS: 27 16:19:10 -39.963132 0.0012 BFGS: 28 16:19:10 -39.963132 0.0001 BFGS: 29 16:19:10 -39.963132 0.0000 BFGS: 30 16:19:10 -39.963132 0.0000 BFGS: 31 16:19:10 -39.963132 0.0000 BFGS: 32 16:19:10 -39.963132 0.0000 Minimization converged after 32 steps. Maximum force component: 6.418673595968072e-10 eV/Angstrom Maximum stress component: 1.7652533928383324e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[2.25713282e-36 9.25913490e-01 2.50000000e-01] [3.28773742e-35 7.40865102e-02 7.50000000e-01] [5.00000000e-01 4.25913490e-01 2.50000000e-01] [5.00000000e-01 5.74086510e-01 7.50000000e-01] [1.50463349e-36 6.47395522e-01 2.50000000e-01] [0.00000000e+00 3.52604478e-01 7.50000000e-01] [5.00000000e-01 1.47395522e-01 2.50000000e-01] [5.00000000e-01 8.52604478e-01 7.50000000e-01]] cellpar = Cell([[3.274002217299549, -1.5008600531607716e-36, 0.0], [6.66061627537077e-36, 9.31333462519121, 0.0], [0.0, 0.0, 3.726180111910702]]) forces = [[-4.59044194e-46 -6.41867360e-10 0.00000000e+00] [ 4.59044194e-46 6.41867360e-10 0.00000000e+00] [-4.59044194e-46 -6.41867360e-10 3.67429727e-31] [ 4.59044194e-46 6.41867360e-10 -3.67429727e-31] [ 2.01775965e-32 3.29228318e-10 1.83714864e-31] [-4.03551930e-32 -3.29228318e-10 -1.83714864e-31] [ 4.03551930e-32 3.29228318e-10 -1.83714864e-31] [-4.03551930e-32 -3.29228318e-10 1.83714864e-31]] stress = [ 1.76525339e-10 -1.61531965e-10 -7.43186739e-11 0.00000000e+00 0.00000000e+00 -5.05296507e-35] energy per atom = -4.995391551654311 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0