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_001 ==== 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 12:01:57 -45.726542 0.938634 BFGS: 1 12:01:57 -45.740730 0.915416 BFGS: 2 12:01:57 -45.790094 0.819440 BFGS: 3 12:01:57 -45.833526 0.707669 BFGS: 4 12:01:57 -45.870364 0.578750 BFGS: 5 12:01:57 -45.899851 0.431306 BFGS: 6 12:01:57 -45.921208 0.266749 BFGS: 7 12:01:57 -45.933746 0.120487 BFGS: 8 12:01:57 -45.937149 0.097379 BFGS: 9 12:01:57 -45.937667 0.089822 BFGS: 10 12:01:57 -45.939546 0.031416 BFGS: 11 12:01:57 -45.939626 0.025560 BFGS: 12 12:01:57 -45.939887 0.007162 BFGS: 13 12:01:57 -45.939895 0.002294 BFGS: 14 12:01:57 -45.939896 0.000551 BFGS: 15 12:01:57 -45.939896 0.000235 BFGS: 16 12:01:58 -45.939896 0.000255 BFGS: 17 12:01:58 -45.939896 0.000269 BFGS: 18 12:01:58 -45.939896 0.000395 BFGS: 19 12:01:58 -45.939896 0.000557 BFGS: 20 12:01:58 -45.939896 0.000915 BFGS: 21 12:01:58 -45.939896 0.001648 BFGS: 22 12:01:58 -45.939897 0.003065 BFGS: 23 12:01:58 -45.939899 0.006519 BFGS: 24 12:01:58 -45.939909 0.021432 BFGS: 25 12:01:58 -45.939919 0.020901 BFGS: 26 12:01:58 -45.939942 0.019164 BFGS: 27 12:01:58 -45.939957 0.013190 BFGS: 28 12:01:58 -45.939992 0.002022 BFGS: 29 12:01:58 -45.939993 0.000701 BFGS: 30 12:01:59 -45.939993 0.000194 BFGS: 31 12:01:59 -45.939993 0.000002 BFGS: 32 12:01:59 -45.939993 0.000000 BFGS: 33 12:01:59 -45.939993 0.000000 BFGS: 34 12:01:59 -45.939993 0.000000 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