element(s): ['Al', 'N'] 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: ['3.3189', '1.7255416', '1.2628883', '0.3335729', '0.667681'] model name: MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'N'] representative atom coordinates = [[0. 0.3335729 0.25 ] [0. 0.667681 0.25 ]] spacegroup = 63 cell = [[3.3189, 0, 0], [0, 5.7269, 0], [0, 0, 4.1914]] ========================================= Step Time Energy fmax BFGS: 0 16:15:35 -45.726542 0.9386 BFGS: 1 16:15:35 -45.740730 0.9154 BFGS: 2 16:15:35 -45.790094 0.8194 BFGS: 3 16:15:35 -45.833526 0.7077 BFGS: 4 16:15:35 -45.870364 0.5788 BFGS: 5 16:15:35 -45.899851 0.4313 BFGS: 6 16:15:35 -45.921208 0.2667 BFGS: 7 16:15:35 -45.933746 0.1205 BFGS: 8 16:15:35 -45.937149 0.0974 BFGS: 9 16:15:35 -45.937667 0.0898 BFGS: 10 16:15:35 -45.939546 0.0314 BFGS: 11 16:15:35 -45.939626 0.0256 BFGS: 12 16:15:35 -45.939887 0.0072 BFGS: 13 16:15:35 -45.939895 0.0023 BFGS: 14 16:15:35 -45.939896 0.0006 BFGS: 15 16:15:35 -45.939896 0.0002 BFGS: 16 16:15:35 -45.939896 0.0003 BFGS: 17 16:15:35 -45.939896 0.0003 BFGS: 18 16:15:35 -45.939896 0.0004 BFGS: 19 16:15:35 -45.939896 0.0006 BFGS: 20 16:15:35 -45.939896 0.0009 BFGS: 21 16:15:35 -45.939896 0.0016 BFGS: 22 16:15:35 -45.939897 0.0031 BFGS: 23 16:15:35 -45.939899 0.0065 BFGS: 24 16:15:35 -45.939909 0.0214 BFGS: 25 16:15:35 -45.939919 0.0209 BFGS: 26 16:15:35 -45.939942 0.0192 BFGS: 27 16:15:35 -45.939957 0.0132 BFGS: 28 16:15:35 -45.939992 0.0020 BFGS: 29 16:15:35 -45.939993 0.0007 BFGS: 30 16:15:35 -45.939993 0.0002 BFGS: 31 16:15:35 -45.939993 0.0000 BFGS: 32 16:15:35 -45.939993 0.0000 BFGS: 33 16:15:35 -45.939993 0.0000 BFGS: 34 16:15:35 -45.939993 0.0000 Minimization converged after 34 steps. Maximum force component: 8.644691733283862e-12 eV/Angstrom Maximum stress component: 5.300138339816054e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'N', 'N', 'N', 'N'] basis = [[1.22570359e-53 3.30794727e-01 2.50000000e-01] [2.00385053e-37 6.69205273e-01 7.50000000e-01] [5.00000000e-01 8.30794727e-01 2.50000000e-01] [5.00000000e-01 1.69205273e-01 7.50000000e-01] [0.00000000e+00 6.69267075e-01 2.50000000e-01] [0.00000000e+00 3.30732925e-01 7.50000000e-01] [5.00000000e-01 1.69267075e-01 2.50000000e-01] [5.00000000e-01 8.30732925e-01 7.50000000e-01]] cellpar = Cell([[3.4071817048164177, 2.239136692954582e-38, 0.0], [-7.814513676771554e-37, 5.740750443111089, 0.0], [0.0, 0.0, 4.009680787399874]]) forces = [[-5.24959462e-33 2.46148978e-12 0.00000000e+00] [ 3.35066743e-49 -2.46148978e-12 0.00000000e+00] [-3.35066743e-49 2.46148978e-12 3.95385052e-31] [ 3.35066743e-49 -2.46148978e-12 -3.95385052e-31] [ 1.31239865e-32 -8.64469173e-12 0.00000000e+00] [-1.57487839e-32 8.64469173e-12 0.00000000e+00] [ 1.04991892e-32 -8.64469173e-12 0.00000000e+00] [-1.04991892e-32 8.64469173e-12 0.00000000e+00]] stress = [-5.30013834e-13 1.85471228e-13 -1.42749309e-14 0.00000000e+00 0.00000000e+00 1.57542055e-34] energy per atom = -5.742499088542279 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0