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 15:57:13 -41.916574 12.717479 BFGS: 1 15:57:13 -42.424011 12.708027 BFGS: 2 15:57:13 -42.889158 12.664791 BFGS: 3 15:57:13 -43.314254 12.621954 BFGS: 4 15:57:13 -43.701827 12.575134 BFGS: 5 15:57:13 -44.053896 12.522472 BFGS: 6 15:57:13 -44.372381 12.463983 BFGS: 7 15:57:13 -45.285910 12.316735 BFGS: 8 15:57:13 -46.376881 12.128526 BFGS: 9 15:57:13 -47.443013 11.920901 BFGS: 10 15:57:13 -48.482116 11.689747 BFGS: 11 15:57:13 -49.491871 11.435955 BFGS: 12 15:57:13 -50.469981 11.159400 BFGS: 13 15:57:13 -51.414244 10.864058 BFGS: 14 15:57:13 -52.322833 10.552634 BFGS: 15 15:57:13 -53.194343 10.228843 BFGS: 16 15:57:13 -54.027802 9.894080 BFGS: 17 15:57:13 -54.822352 9.549054 BFGS: 18 15:57:13 -55.577281 9.194963 BFGS: 19 15:57:13 -56.314816 8.828694 BFGS: 20 15:57:13 -57.602576 8.337512 BFGS: 21 15:57:13 -58.814026 7.815735 BFGS: 22 15:57:13 -59.947497 7.297972 BFGS: 23 15:57:13 -61.003694 6.785992 BFGS: 24 15:57:13 -61.983769 6.283294 BFGS: 25 15:57:13 -62.889160 5.790235 BFGS: 26 15:57:13 -63.721356 5.307356 BFGS: 27 15:57:13 -64.481829 4.833812 BFGS: 28 15:57:13 -65.172058 4.372483 BFGS: 29 15:57:13 -65.794718 3.933423 BFGS: 30 15:57:13 -66.353192 3.516509 BFGS: 31 15:57:13 -66.850726 3.120695 BFGS: 32 15:57:13 -67.290356 2.744026 BFGS: 33 15:57:13 -67.674788 2.384499 BFGS: 34 15:57:13 -68.006498 2.040901 BFGS: 35 15:57:13 -68.288911 1.732547 BFGS: 36 15:57:13 -68.527107 1.445600 BFGS: 37 15:57:14 -68.723225 1.171295 BFGS: 38 15:57:14 -68.879071 0.908516 BFGS: 39 15:57:14 -68.996327 0.656669 BFGS: 40 15:57:14 -69.076588 0.415132 BFGS: 41 15:57:14 -69.121352 0.183287 BFGS: 42 15:57:14 -69.132548 0.006458 BFGS: 43 15:57:14 -69.132562 0.000102 BFGS: 44 15:57:14 -69.132562 0.000000 BFGS: 45 15:57:14 -69.132562 0.000000 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