element(s): ['Al', 'Ni'] AFLOW prototype label: A3B_oP16_62_cd_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.5475', '1.1260023', '0.73505918', '0.0069209499', '0.41270791', '0.36993921', '0.5595401', '0.8282189', '0.94590002', '0.13714974'] model name: EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ni'] representative atom coordinates = [[0.00692095 0.25 0.41270791] [0.8282189 0.94590002 0.13714974] [0.36993921 0.25 0.5595401 ]] spacegroup = 62 cell = [[6.5475, 0, 0], [0, 7.3725, 0], [0, 0, 4.8128]] ========================================= Step Time Energy fmax BFGS: 0 15:18:13 -87.251078 0.736532 BFGS: 1 15:18:13 -87.287464 0.721608 BFGS: 2 15:18:13 -87.414507 0.641661 BFGS: 3 15:18:13 -87.484436 0.551153 BFGS: 4 15:18:13 -87.518649 0.451735 BFGS: 5 15:18:13 -87.541042 0.367856 BFGS: 6 15:18:13 -87.571422 0.285929 BFGS: 7 15:18:13 -87.600663 0.189337 BFGS: 8 15:18:13 -87.617716 0.188753 BFGS: 9 15:18:13 -87.624710 0.176026 BFGS: 10 15:18:13 -87.631421 0.112199 BFGS: 11 15:18:13 -87.635363 0.114061 BFGS: 12 15:18:13 -87.638677 0.132079 BFGS: 13 15:18:13 -87.641377 0.152506 BFGS: 14 15:18:13 -87.645236 0.175142 BFGS: 15 15:18:13 -87.649786 0.186293 BFGS: 16 15:18:13 -87.653595 0.174630 BFGS: 17 15:18:13 -87.655943 0.149625 BFGS: 18 15:18:13 -87.658025 0.121111 BFGS: 19 15:18:13 -87.661176 0.081796 BFGS: 20 15:18:13 -87.665402 0.087517 BFGS: 21 15:18:13 -87.668833 0.082678 BFGS: 22 15:18:13 -87.670369 0.071331 BFGS: 23 15:18:13 -87.671158 0.062652 BFGS: 24 15:18:13 -87.671923 0.055994 BFGS: 25 15:18:13 -87.672831 0.051022 BFGS: 26 15:18:13 -87.673566 0.049420 BFGS: 27 15:18:13 -87.674120 0.048636 BFGS: 28 15:18:13 -87.674659 0.045927 BFGS: 29 15:18:13 -87.675253 0.037896 BFGS: 30 15:18:13 -87.675659 0.031403 BFGS: 31 15:18:13 -87.675838 0.026045 BFGS: 32 15:18:13 -87.675949 0.029204 BFGS: 33 15:18:13 -87.676136 0.031921 BFGS: 34 15:18:13 -87.676472 0.032088 BFGS: 35 15:18:13 -87.676895 0.025534 BFGS: 36 15:18:13 -87.677175 0.017352 BFGS: 37 15:18:13 -87.677257 0.011852 BFGS: 38 15:18:13 -87.677278 0.009366 BFGS: 39 15:18:13 -87.677301 0.007402 BFGS: 40 15:18:13 -87.677336 0.007051 BFGS: 41 15:18:13 -87.677361 0.004715 BFGS: 42 15:18:13 -87.677370 0.002454 BFGS: 43 15:18:13 -87.677372 0.001823 BFGS: 44 15:18:13 -87.677373 0.001622 BFGS: 45 15:18:13 -87.677374 0.001292 BFGS: 46 15:18:13 -87.677376 0.001046 BFGS: 47 15:18:13 -87.677377 0.000584 BFGS: 48 15:18:13 -87.677378 0.000148 BFGS: 49 15:18:13 -87.677378 0.000014 BFGS: 50 15:18:13 -87.677378 0.000001 BFGS: 51 15:18:13 -87.677378 0.000000 BFGS: 52 15:18:13 -87.677378 0.000000 BFGS: 53 15:18:13 -87.677378 0.000000 Minimization converged after 53 steps. Maximum force component: 3.2212685349003456e-09 eV/Angstrom Maximum stress component: 9.596946858343448e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.01608146 0.25 0.40996464] [0.48391854 0.75 0.90996464] [0.98391854 0.75 0.59003536] [0.51608146 0.25 0.09003536] [0.8321136 0.93914936 0.12531915] [0.6678864 0.06085064 0.62531915] [0.1678864 0.43914936 0.87468085] [0.3321136 0.56085064 0.37468085] [0.1678864 0.06085064 0.87468085] [0.3321136 0.93914936 0.37468085] [0.8321136 0.56085064 0.12531915] [0.6678864 0.43914936 0.62531915] [0.36628615 0.25 0.56134414] [0.13371385 0.75 0.06134414] [0.63371385 0.75 0.43865586] [0.86628615 0.25 0.93865586]] cellpar = Cell([[6.601117091739202, -1.855018488224884e-36, 0.0], [2.4609772506251605e-36, 7.19400257749798, 0.0], [0.0, 0.0, 4.6369478552364995]]) forces = [[ 1.93643644e-09 1.77345856e-31 -3.46012121e-10] [-1.93643644e-09 -3.54691712e-31 -3.46012121e-10] [-1.93643644e-09 -1.77345856e-31 3.46012121e-10] [ 1.93643644e-09 -7.09383423e-31 3.46012121e-10] [-6.91932701e-10 2.31956835e-09 -1.08028335e-10] [ 6.91932701e-10 -2.31956835e-09 -1.08028335e-10] [ 6.91932701e-10 2.31956835e-09 1.08028335e-10] [-6.91932701e-10 -2.31956835e-09 1.08028335e-10] [ 6.91932701e-10 -2.31956835e-09 1.08028335e-10] [-6.91932701e-10 2.31956835e-09 1.08028335e-10] [-6.91932701e-10 -2.31956835e-09 -1.08028335e-10] [ 6.91932701e-10 2.31956835e-09 -1.08028335e-10] [-3.22126853e-09 3.54691712e-31 -2.34340349e-09] [ 3.22126853e-09 -7.09383423e-31 -2.34340349e-09] [ 3.22126853e-09 -9.05227495e-46 2.34340349e-09] [-3.22126853e-09 -7.09383423e-31 2.34340349e-09]] stress = [9.59694686e-11 1.24872050e-11 8.57671745e-11 0.00000000e+00 0.00000000e+00 1.03822725e-33] energy per atom = -5.479836096913604 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0