element(s): ['Al', 'Ni'] AFLOW prototype label: A4B3_cI112_230_af_g Parameter names: ['a', 'x2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.3441', '0.74197065', '0.3690198'] 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. 0. 0. ] [0.74197065 0. 0.25 ] [0.125 0.3690198 0.8809802 ]] spacegroup = 230 cell = [[11.3441, 0, 0], [0, 11.3441, 0], [0, 0, 11.3441]] ========================================= Step Time Energy fmax BFGS: 0 15:33:21 -655.952752 2.036339 BFGS: 1 15:33:21 -657.404680 1.967200 BFGS: 2 15:33:22 -659.650708 1.828255 BFGS: 3 15:33:22 -661.614014 1.546558 BFGS: 4 15:33:22 -662.747754 1.077742 BFGS: 5 15:33:22 -662.994266 0.786509 BFGS: 6 15:33:22 -663.045865 0.772355 BFGS: 7 15:33:22 -663.204959 0.741056 BFGS: 8 15:33:22 -663.334209 0.712423 BFGS: 9 15:33:22 -663.441385 0.685778 BFGS: 10 15:33:22 -663.533052 0.659810 BFGS: 11 15:33:22 -663.614384 0.635157 BFGS: 12 15:33:22 -663.689501 0.611924 BFGS: 13 15:33:22 -663.761234 0.589916 BFGS: 14 15:33:22 -663.831453 0.568920 BFGS: 15 15:33:22 -663.901334 0.548765 BFGS: 16 15:33:22 -663.971574 0.529295 BFGS: 17 15:33:22 -664.042560 0.510406 BFGS: 18 15:33:22 -664.114488 0.492018 BFGS: 19 15:33:22 -664.187424 0.474057 BFGS: 20 15:33:23 -664.261358 0.456395 BFGS: 21 15:33:23 -664.336198 0.438778 BFGS: 22 15:33:23 -664.411809 0.421079 BFGS: 23 15:33:23 -664.488049 0.403240 BFGS: 24 15:33:23 -664.564763 0.385218 BFGS: 25 15:33:23 -664.641785 0.366986 BFGS: 26 15:33:23 -664.718934 0.360006 BFGS: 27 15:33:23 -664.796022 0.359502 BFGS: 28 15:33:23 -664.872847 0.357569 BFGS: 29 15:33:23 -664.949198 0.354226 BFGS: 30 15:33:23 -665.024826 0.349475 BFGS: 31 15:33:23 -665.099458 0.343258 BFGS: 32 15:33:23 -665.172819 0.335519 BFGS: 33 15:33:23 -665.244626 0.326183 BFGS: 34 15:33:23 -665.314574 0.315161 BFGS: 35 15:33:23 -665.382339 0.302409 BFGS: 36 15:33:24 -665.447597 0.287881 BFGS: 37 15:33:24 -665.509991 0.271429 BFGS: 38 15:33:24 -665.569116 0.252848 BFGS: 39 15:33:24 -665.624492 0.231796 BFGS: 40 15:33:24 -665.675522 0.207847 BFGS: 41 15:33:24 -665.721460 0.180381 BFGS: 42 15:33:24 -665.761319 0.148333 BFGS: 43 15:33:24 -665.793605 0.109551 BFGS: 44 15:33:24 -665.815427 0.057263 BFGS: 45 15:33:24 -665.821249 0.054587 BFGS: 46 15:33:24 -665.825304 0.038755 BFGS: 47 15:33:24 -665.827854 0.012406 BFGS: 48 15:33:24 -665.828245 0.002773 BFGS: 49 15:33:24 -665.828271 0.000379 BFGS: 50 15:33:24 -665.828271 0.000093 BFGS: 51 15:33:24 -665.828271 0.000027 BFGS: 52 15:33:24 -665.828271 0.000003 BFGS: 53 15:33:25 -665.828271 0.000000 BFGS: 54 15:33:25 -665.828271 0.000000 Minimization converged after 54 steps. Maximum force component: 4.791130039038218e-09 eV/Angstrom Maximum stress component: 4.694908843592353e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 4.23704588e-33 0.00000000e+00] [5.00000000e-01 5.95031644e-33 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.90618516e-33 0.00000000e+00] [1.42116105e-48 3.25017285e-33 5.00000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-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] [7.46182025e-01 1.33340425e-34 2.50000000e-01] [7.53817975e-01 0.00000000e+00 7.50000000e-01] [2.53817975e-01 5.00000000e-01 2.50000000e-01] [2.46182025e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 7.46182025e-01 0.00000000e+00] [7.50000000e-01 7.53817975e-01 9.00047866e-34] [2.50000000e-01 2.53817975e-01 5.00000000e-01] [7.50000000e-01 2.46182025e-01 5.00000000e-01] [0.00000000e+00 2.50000000e-01 7.46182025e-01] [1.15576594e-33 7.50000000e-01 7.53817975e-01] [5.00000000e-01 2.50000000e-01 2.53817975e-01] [5.00000000e-01 7.50000000e-01 2.46182025e-01] [7.50000000e-01 9.96182025e-01 1.02672127e-32] [7.50000000e-01 3.81797528e-03 5.00000000e-01] [2.50000000e-01 5.03817975e-01 1.53008137e-32] [2.50000000e-01 4.96182025e-01 5.00000000e-01] [4.96182025e-01 5.00000000e-01 2.50000000e-01] [5.03817975e-01 0.00000000e+00 2.50000000e-01] [3.81797528e-03 5.00000000e-01 7.50000000e-01] [9.96182025e-01 1.02338776e-32 7.50000000e-01] [0.00000000e+00 2.50000000e-01 5.03817975e-01] [5.00000000e-01 2.50000000e-01 4.96182025e-01] [7.06188477e-33 7.50000000e-01 9.96182025e-01] [5.00000000e-01 7.50000000e-01 3.81797528e-03] [2.53817975e-01 0.00000000e+00 7.50000000e-01] [2.46182025e-01 0.00000000e+00 2.50000000e-01] [7.46182025e-01 5.00000000e-01 7.50000000e-01] [7.53817975e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 2.53817975e-01 0.00000000e+00] [2.50000000e-01 2.46182025e-01 0.00000000e+00] [7.50000000e-01 7.46182025e-01 5.00000000e-01] [2.50000000e-01 7.53817975e-01 5.00000000e-01] [0.00000000e+00 7.50000000e-01 2.53817975e-01] [0.00000000e+00 2.50000000e-01 2.46182025e-01] [5.00000000e-01 7.50000000e-01 7.46182025e-01] [5.00000000e-01 2.50000000e-01 7.53817975e-01] [7.50000000e-01 5.03817975e-01 5.00000000e-01] [7.50000000e-01 4.96182025e-01 1.28340159e-33] [2.50000000e-01 9.96182025e-01 5.00000000e-01] [2.50000000e-01 3.81797528e-03 0.00000000e+00] [3.81797528e-03 0.00000000e+00 2.50000000e-01] [9.96182025e-01 5.00000000e-01 2.50000000e-01] [4.96182025e-01 1.04005531e-32 7.50000000e-01] [5.03817975e-01 5.00000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 9.96182025e-01] [0.00000000e+00 2.50000000e-01 3.81797528e-03] [5.00000000e-01 7.50000000e-01 5.03817975e-01] [2.43969601e-33 7.50000000e-01 4.96182025e-01] [1.25000000e-01 3.66574829e-01 8.83425171e-01] [3.75000000e-01 6.33425171e-01 3.83425171e-01] [8.75000000e-01 8.66574829e-01 6.16574829e-01] [6.25000000e-01 1.33425171e-01 1.16574829e-01] [8.83425171e-01 1.25000000e-01 3.66574829e-01] [3.83425171e-01 3.75000000e-01 6.33425171e-01] [6.16574829e-01 8.75000000e-01 8.66574829e-01] [1.16574829e-01 6.25000000e-01 1.33425171e-01] [3.66574829e-01 8.83425171e-01 1.25000000e-01] [6.33425171e-01 3.83425171e-01 3.75000000e-01] [8.66574829e-01 6.16574829e-01 8.75000000e-01] [1.33425171e-01 1.16574829e-01 6.25000000e-01] [1.16574829e-01 3.75000000e-01 3.66574829e-01] [3.83425171e-01 6.25000000e-01 8.66574829e-01] [6.16574829e-01 1.25000000e-01 6.33425171e-01] [8.83425171e-01 8.75000000e-01 1.33425171e-01] [8.75000000e-01 1.33425171e-01 8.83425171e-01] [1.25000000e-01 6.33425171e-01 6.16574829e-01] [6.25000000e-01 8.66574829e-01 3.83425171e-01] [3.75000000e-01 3.66574829e-01 1.16574829e-01] [6.33425171e-01 6.16574829e-01 1.25000000e-01] [1.33425171e-01 8.83425171e-01 8.75000000e-01] [3.66574829e-01 1.16574829e-01 3.75000000e-01] [8.66574829e-01 3.83425171e-01 6.25000000e-01] [8.75000000e-01 6.33425171e-01 1.16574829e-01] [6.25000000e-01 3.66574829e-01 6.16574829e-01] [1.25000000e-01 1.33425171e-01 3.83425171e-01] [3.75000000e-01 8.66574829e-01 8.83425171e-01] [1.16574829e-01 8.75000000e-01 6.33425171e-01] [6.16574829e-01 6.25000000e-01 3.66574829e-01] [3.83425171e-01 1.25000000e-01 1.33425171e-01] [8.83425171e-01 3.75000000e-01 8.66574829e-01] [6.33425171e-01 1.16574829e-01 8.75000000e-01] [3.66574829e-01 6.16574829e-01 6.25000000e-01] [1.33425171e-01 3.83425171e-01 1.25000000e-01] [8.66574829e-01 8.83425171e-01 3.75000000e-01] [3.75000000e-01 1.33425171e-01 6.16574829e-01] [1.25000000e-01 8.66574829e-01 1.16574829e-01] [6.25000000e-01 6.33425171e-01 8.83425171e-01] [8.75000000e-01 3.66574829e-01 3.83425171e-01] [6.16574829e-01 3.75000000e-01 1.33425171e-01] [1.16574829e-01 1.25000000e-01 8.66574829e-01] [8.83425171e-01 6.25000000e-01 6.33425171e-01] [3.83425171e-01 8.75000000e-01 3.66574829e-01] [1.33425171e-01 6.16574829e-01 3.75000000e-01] [8.66574829e-01 1.16574829e-01 1.25000000e-01] [6.33425171e-01 8.83425171e-01 6.25000000e-01] [3.66574829e-01 3.83425171e-01 8.75000000e-01]] cellpar = Cell([[11.554965128154329, -7.225189841688377e-32, -3.5655422121179353e-32], [3.4560826630624694e-34, 11.554965128154329, -3.339138766448621e-18], [3.5101793628032094e-32, -3.3391387664486537e-18, 11.554965128154329]]) forces = [[ 1.06819456e-31 1.06819456e-31 2.44794587e-32] [ 8.60490063e-32 -1.63196391e-32 -4.15408996e-32] [ 1.18688285e-32 6.52785565e-32 7.12129707e-32] [-4.74753138e-32 2.37376569e-32 7.71473849e-32] [ 9.49506276e-32 6.85967716e-51 -2.37376569e-32] [ 2.37376569e-32 8.30817992e-32 -2.37376569e-32] [-1.78032427e-32 5.48933316e-32 5.63769351e-32] [-2.37376569e-32 -2.96720711e-32 8.30817992e-32] [ 9.49506276e-32 -1.18688285e-31 -2.13638912e-31] [ 1.18688285e-31 6.37949529e-32 -5.93441423e-32] [ 1.18688285e-32 -1.54294770e-31 4.45879015e-50] [-6.52785565e-32 -1.18688285e-32 -2.37376569e-32] [-5.80433973e-64 -1.18688285e-31 -1.89901255e-31] [ 9.49506276e-32 -9.49506276e-32 -1.00885042e-31] [-5.93441423e-32 -7.86309885e-32 2.37376569e-32] [-7.12129707e-32 4.74753138e-32 -1.37193543e-50] [ 1.85183313e-09 1.78032427e-32 -4.74753138e-32] [-1.85183313e-09 -1.18688284e-32 1.42425941e-31] [-1.85183313e-09 1.18688285e-32 -5.93441423e-32] [ 1.85183313e-09 5.93441422e-32 -1.30557113e-31] [-4.74753138e-32 1.85183313e-09 -5.35128457e-28] [-1.30557113e-31 -1.85183313e-09 5.35158129e-28] [-9.49506276e-32 -1.85183313e-09 5.35164064e-28] [-3.02655126e-31 1.85183313e-09 -5.35181867e-28] [ 4.74753138e-32 -5.35235277e-28 1.85183313e-09] [ 4.74753138e-32 5.35472653e-28 -1.85183313e-09] [ 1.18688284e-32 5.35164064e-28 -1.85183313e-09] [ 5.93441423e-32 -5.35276818e-28 1.85183313e-09] [ 2.37376569e-32 1.85183313e-09 -5.35374736e-28] [ 3.56064854e-32 -1.85183313e-09 5.35003835e-28] [ 2.37376569e-32 -1.85183313e-09 5.35187802e-28] [ 4.74753138e-32 1.85183313e-09 -5.34977130e-28] [ 1.85183313e-09 1.66163598e-31 -1.48360356e-33] [-1.85183313e-09 3.78318907e-32 2.37376569e-32] [-1.85183313e-09 6.08277458e-32 4.74753138e-32] [ 1.85183313e-09 -2.25507741e-31 2.37376569e-32] [ 2.74466658e-32 5.35140326e-28 -1.85183313e-09] [ 1.54294770e-31 -5.35092851e-28 1.85183313e-09] [-2.31442155e-31 -5.35116589e-28 1.85183313e-09] [-2.07704498e-32 5.35187802e-28 -1.85183313e-09] [-1.85183313e-09 1.66163598e-31 -2.37376569e-32] [ 1.85183313e-09 3.26392782e-32 -4.45081067e-32] [ 1.85183313e-09 7.12129707e-32 4.74753138e-32] [-1.85183313e-09 1.06819456e-31 -1.60229184e-31] [-5.93441423e-33 -1.85183313e-09 5.35306490e-28] [-1.42425941e-31 1.85183313e-09 -5.35152195e-28] [ 5.53882103e-44 1.85183313e-09 -5.35247146e-28] [-1.42425941e-31 -1.85183313e-09 5.35448916e-28] [ 3.56064853e-32 5.35152195e-28 -1.85183313e-09] [ 9.49506276e-32 -5.34997900e-28 1.85183313e-09] [ 9.49506276e-32 -5.35199670e-28 1.85183313e-09] [ 3.56064853e-32 5.35187802e-28 -1.85183313e-09] [ 3.87220528e-31 -1.85183313e-09 5.35057244e-28] [-1.18688285e-32 1.85183313e-09 -5.35226375e-28] [-2.37376569e-31 1.85183313e-09 -5.35104720e-28] [ 7.12129707e-32 -1.85183313e-09 5.35164064e-28] [-1.85183313e-09 2.22540534e-32 7.21402229e-32] [ 1.85183313e-09 -1.66163598e-31 -2.81884676e-31] [ 1.85183313e-09 -8.30817992e-32 -1.42425941e-31] [-1.85183313e-09 -4.74753138e-32 1.89901255e-31] [-1.36491527e-31 -5.34950425e-28 1.85183313e-09] [-7.12129707e-32 5.34902950e-28 -1.85183313e-09] [-6.52785565e-32 5.35258273e-28 -1.85183313e-09] [-1.18688285e-31 -5.35098785e-28 1.85183313e-09] [ 1.44112424e-41 -4.79113004e-09 4.79113004e-09] [ 6.64654393e-31 4.79113004e-09 4.79113004e-09] [-8.54555649e-31 -4.79113004e-09 -4.79113004e-09] [-1.78032427e-31 4.79113004e-09 -4.79113004e-09] [ 4.79113004e-09 1.38349006e-27 -4.79113004e-09] [ 4.79113004e-09 -1.38569766e-27 4.79113004e-09] [-4.79113004e-09 1.38629110e-27 -4.79113004e-09] [-4.79113004e-09 -1.38377491e-27 4.79113004e-09] [-4.79113004e-09 4.79113004e-09 -1.38546028e-27] [ 4.79113004e-09 4.79113004e-09 -1.38415471e-27] [-4.79113004e-09 -4.79113004e-09 1.38633858e-27] [ 4.79113004e-09 -4.79113004e-09 1.38532973e-27] [-4.79113004e-09 1.38620802e-27 -4.79113004e-09] [ 4.79113004e-09 1.38325268e-27 -4.79113004e-09] [-4.79113004e-09 -1.38367996e-27 4.79113004e-09] [ 4.79113004e-09 -1.38636232e-27 4.79113004e-09] [ 1.32930879e-30 4.79113004e-09 4.79113004e-09] [ 3.08589540e-31 4.79113004e-09 -4.79113004e-09] [-2.37376569e-32 -4.79113004e-09 4.79113004e-09] [-3.79802510e-31 -4.79113004e-09 -4.79113004e-09] [ 4.79113004e-09 -4.79113004e-09 1.38524665e-27] [ 4.79113004e-09 4.79113004e-09 -1.38557897e-27] [-4.79113004e-09 -4.79113004e-09 1.38548402e-27] [-4.79113004e-09 4.79113004e-09 -1.38538907e-27] [-4.51015481e-31 4.79113004e-09 -4.79113004e-09] [ 9.49506276e-32 -4.79113004e-09 -4.79113004e-09] [-9.43571862e-31 4.79113004e-09 4.79113004e-09] [ 4.74753138e-31 -4.79113004e-09 4.79113004e-09] [-4.79113004e-09 -1.38484311e-27 4.79113004e-09] [-4.79113004e-09 1.38413098e-27 -4.79113004e-09] [ 4.79113004e-09 -1.38434461e-27 4.79113004e-09] [ 4.79113004e-09 1.38486684e-27 -4.79113004e-09] [ 4.79113004e-09 -4.79113004e-09 1.38367996e-27] [-4.79113004e-09 -4.79113004e-09 1.38439209e-27] [ 4.79113004e-09 4.79113004e-09 -1.38434461e-27] [-4.79113004e-09 4.79113004e-09 -1.38553150e-27] [ 5.69703766e-31 4.79113004e-09 -4.79113004e-09] [-1.18688285e-32 -4.79113004e-09 -4.79113004e-09] [ 1.89901255e-31 4.79113004e-09 4.79113004e-09] [ 1.51921004e-30 -4.79113004e-09 4.79113004e-09] [-4.79113004e-09 -1.38542468e-27 4.79113004e-09] [-4.79113004e-09 1.38481937e-27 -4.79113004e-09] [ 4.79113004e-09 -1.38472442e-27 4.79113004e-09] [ 4.79113004e-09 1.38460573e-27 -4.79113004e-09] [ 4.79113004e-09 -4.79113004e-09 1.38576887e-27] [-4.79113004e-09 -4.79113004e-09 1.38367996e-27] [ 4.79113004e-09 4.79113004e-09 -1.38411911e-27] [-4.79113004e-09 4.79113004e-09 -1.38538907e-27]] stress = [-4.69490884e-11 -4.69490884e-11 -4.69490884e-11 -2.58900970e-31 9.23173185e-34 -5.03109499e-52] energy per atom = -5.944895278601066 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0