element(s): ['Al', 'Ni'] AFLOW prototype label: AB3_cF16_225_a_bc Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6016'] model name: EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Ni', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.25 0.25 0.25]] spacegroup = 225 cell = [[5.6016, 0, 0], [0, 5.6016, 0], [0, 0, 5.6016]] ========================================= Step Time Energy fmax BFGS: 0 13:54:33 -41.916574 12.7175 BFGS: 1 13:54:33 -42.424011 12.7080 BFGS: 2 13:54:33 -42.889158 12.6648 BFGS: 3 13:54:34 -43.314254 12.6220 BFGS: 4 13:54:34 -43.701827 12.5751 BFGS: 5 13:54:34 -44.053896 12.5225 BFGS: 6 13:54:34 -44.372381 12.4640 BFGS: 7 13:54:34 -45.285910 12.3167 BFGS: 8 13:54:34 -46.376881 12.1285 BFGS: 9 13:54:34 -47.443013 11.9209 BFGS: 10 13:54:34 -48.482116 11.6897 BFGS: 11 13:54:34 -49.491871 11.4360 BFGS: 12 13:54:34 -50.469981 11.1594 BFGS: 13 13:54:34 -51.414244 10.8641 BFGS: 14 13:54:34 -52.322833 10.5526 BFGS: 15 13:54:34 -53.194343 10.2288 BFGS: 16 13:54:34 -54.027802 9.8941 BFGS: 17 13:54:34 -54.822352 9.5491 BFGS: 18 13:54:34 -55.577281 9.1950 BFGS: 19 13:54:34 -56.314816 8.8287 BFGS: 20 13:54:34 -57.602576 8.3375 BFGS: 21 13:54:34 -58.814026 7.8157 BFGS: 22 13:54:34 -59.947497 7.2980 BFGS: 23 13:54:34 -61.003694 6.7860 BFGS: 24 13:54:34 -61.983769 6.2833 BFGS: 25 13:54:34 -62.889160 5.7902 BFGS: 26 13:54:34 -63.721356 5.3074 BFGS: 27 13:54:34 -64.481829 4.8338 BFGS: 28 13:54:34 -65.172058 4.3725 BFGS: 29 13:54:34 -65.794718 3.9334 BFGS: 30 13:54:34 -66.353192 3.5165 BFGS: 31 13:54:34 -66.850726 3.1207 BFGS: 32 13:54:34 -67.290356 2.7440 BFGS: 33 13:54:34 -67.674788 2.3845 BFGS: 34 13:54:34 -68.006498 2.0409 BFGS: 35 13:54:34 -68.288911 1.7325 BFGS: 36 13:54:34 -68.527107 1.4456 BFGS: 37 13:54:34 -68.723225 1.1713 BFGS: 38 13:54:34 -68.879071 0.9085 BFGS: 39 13:54:34 -68.996327 0.6567 BFGS: 40 13:54:34 -69.076588 0.4151 BFGS: 41 13:54:34 -69.121352 0.1833 BFGS: 42 13:54:34 -69.132548 0.0065 BFGS: 43 13:54:34 -69.132562 0.0001 BFGS: 44 13:54:34 -69.132562 0.0000 BFGS: 45 13:54:34 -69.132562 0.0000 Minimization converged after 45 steps. Maximum force component: 5.4322562107279975e-30 eV/Angstrom Maximum stress component: 1.244672694400346e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.72848701e-48 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.04078651e-35 5.00000000e-01] [5.00000000e-01 5.00000000e-01 4.56117976e-35] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 8.64243506e-49 0.00000000e+00] [2.59273052e-48 5.00000000e-01 3.04078651e-35] [8.10228286e-50 0.00000000e+00 5.00000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01]] cellpar = Cell([[6.3336572285297805, -5.232542797146662e-32, -8.130288850117891e-33], [-5.554153152799962e-32, 6.3336572285297805, 1.1262361402180483e-18], [2.1102079568194398e-33, 1.1262361402180298e-18, 6.3336572285297805]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.76592390e-31 3.87739485e-30 5.43225621e-30] [ 2.05579996e-30 5.52984165e-31 4.31327649e-30] [-1.69148098e-31 3.77330372e-30 -2.96659740e-30] [ 2.52421007e-30 -1.17102529e-31 2.21193666e-30] [-3.14875689e-30 1.00187719e-30 -3.87739485e-30] [-9.10797449e-31 -3.78631511e-30 -3.53909866e-30] [-1.53534427e-30 -3.98148599e-30 4.56699863e-30] [-3.35693917e-30 4.68410116e-31 -5.59489861e-31]] stress = [ 1.24467269e-13 1.24467269e-13 1.24467269e-13 -8.19591771e-32 6.40132843e-35 2.05309635e-52] energy per atom = -1.6207914002971306 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0