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 16:35:22 -41.916574 12.717479 BFGS: 1 16:35:22 -42.424011 12.708027 BFGS: 2 16:35:22 -42.889158 12.664791 BFGS: 3 16:35:22 -43.314254 12.621954 BFGS: 4 16:35:22 -43.701827 12.575134 BFGS: 5 16:35:22 -44.053896 12.522472 BFGS: 6 16:35:22 -44.372381 12.463983 BFGS: 7 16:35:22 -45.285910 12.316735 BFGS: 8 16:35:22 -46.376881 12.128526 BFGS: 9 16:35:22 -47.443013 11.920901 BFGS: 10 16:35:22 -48.482116 11.689747 BFGS: 11 16:35:22 -49.491871 11.435955 BFGS: 12 16:35:22 -50.469981 11.159400 BFGS: 13 16:35:22 -51.414244 10.864058 BFGS: 14 16:35:22 -52.322833 10.552634 BFGS: 15 16:35:23 -53.194343 10.228843 BFGS: 16 16:35:23 -54.027802 9.894080 BFGS: 17 16:35:23 -54.822352 9.549054 BFGS: 18 16:35:23 -55.577281 9.194963 BFGS: 19 16:35:23 -56.314816 8.828694 BFGS: 20 16:35:23 -57.602576 8.337512 BFGS: 21 16:35:23 -58.814026 7.815735 BFGS: 22 16:35:23 -59.947497 7.297972 BFGS: 23 16:35:23 -61.003694 6.785992 BFGS: 24 16:35:23 -61.983769 6.283294 BFGS: 25 16:35:23 -62.889160 5.790235 BFGS: 26 16:35:23 -63.721356 5.307356 BFGS: 27 16:35:23 -64.481829 4.833812 BFGS: 28 16:35:23 -65.172058 4.372483 BFGS: 29 16:35:23 -65.794718 3.933423 BFGS: 30 16:35:23 -66.353192 3.516509 BFGS: 31 16:35:23 -66.850726 3.120695 BFGS: 32 16:35:23 -67.290356 2.744026 BFGS: 33 16:35:23 -67.674788 2.384499 BFGS: 34 16:35:23 -68.006498 2.040901 BFGS: 35 16:35:23 -68.288911 1.732547 BFGS: 36 16:35:23 -68.527107 1.445600 BFGS: 37 16:35:23 -68.723225 1.171295 BFGS: 38 16:35:23 -68.879071 0.908516 BFGS: 39 16:35:23 -68.996327 0.656669 BFGS: 40 16:35:23 -69.076588 0.415132 BFGS: 41 16:35:23 -69.121352 0.183287 BFGS: 42 16:35:23 -69.132548 0.006458 BFGS: 43 16:35:23 -69.132562 0.000102 BFGS: 44 16:35:23 -69.132562 0.000000 BFGS: 45 16:35:23 -69.132562 0.000000 Minimization converged after 45 steps. Maximum force component: 8.665587152921788e-30 eV/Angstrom Maximum stress component: 1.2456849964390105e-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] [6.48182629e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 6.08157302e-35 5.00000000e-01] [5.00000000e-01 5.00000000e-01 6.08157302e-35] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.40152191e-50] [0.00000000e+00 5.00000000e-01 6.08157302e-35] [0.00000000e+00 6.08157302e-35 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, 5.5042635652901955e-33, 3.8576432270845056e-33], [-1.3889530947129947e-32, 6.3336572285297805, -4.52072797222136e-18], [-3.935636558580607e-33, -4.520727972221348e-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] [-1.24909364e-30 7.28637959e-30 2.70636956e-30] [ 4.94432901e-31 -8.66558715e-30 6.18517246e-48] [ 3.90341764e-31 6.97410618e-30 2.81046070e-30] [-4.68410116e-31 -8.61354158e-30 5.15251128e-30] [-1.14500251e-30 8.63956437e-30 -1.45727592e-30] [-1.24909364e-30 -6.63580998e-30 -2.91455184e-30] [-1.40523035e-30 -6.68785555e-30 1.35318478e-30] [-7.54660743e-31 7.75478970e-30 -5.38671634e-30]] stress = [ 1.24568500e-13 1.24568500e-13 1.24568500e-13 3.31636842e-31 -3.45671735e-34 -2.65799345e-52] energy per atom = -1.6207914002971315 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0