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 16:43:24 -655.952752 2.036339 BFGS: 1 16:43:24 -657.404680 1.967200 BFGS: 2 16:43:25 -659.650708 1.828255 BFGS: 3 16:43:25 -661.614014 1.546558 BFGS: 4 16:43:26 -662.747754 1.077742 BFGS: 5 16:43:26 -662.994266 0.786509 BFGS: 6 16:43:27 -663.045865 0.772355 BFGS: 7 16:43:27 -663.204959 0.741056 BFGS: 8 16:43:28 -663.334209 0.712423 BFGS: 9 16:43:29 -663.441385 0.685778 BFGS: 10 16:43:29 -663.533052 0.659810 BFGS: 11 16:43:30 -663.614384 0.635157 BFGS: 12 16:43:30 -663.689501 0.611924 BFGS: 13 16:43:30 -663.761234 0.589916 BFGS: 14 16:43:31 -663.831453 0.568920 BFGS: 15 16:43:32 -663.901334 0.548765 BFGS: 16 16:43:32 -663.971574 0.529295 BFGS: 17 16:43:32 -664.042560 0.510406 BFGS: 18 16:43:33 -664.114488 0.492018 BFGS: 19 16:43:34 -664.187424 0.474057 BFGS: 20 16:43:34 -664.261358 0.456395 BFGS: 21 16:43:35 -664.336198 0.438778 BFGS: 22 16:43:35 -664.411809 0.421079 BFGS: 23 16:43:36 -664.488049 0.403240 BFGS: 24 16:43:37 -664.564763 0.385218 BFGS: 25 16:43:38 -664.641785 0.366986 BFGS: 26 16:43:38 -664.718934 0.360006 BFGS: 27 16:43:39 -664.796022 0.359502 BFGS: 28 16:43:40 -664.872847 0.357569 BFGS: 29 16:43:40 -664.949198 0.354226 BFGS: 30 16:43:42 -665.024826 0.349475 BFGS: 31 16:43:42 -665.099458 0.343258 BFGS: 32 16:43:43 -665.172819 0.335519 BFGS: 33 16:43:43 -665.244626 0.326183 BFGS: 34 16:43:44 -665.314574 0.315161 BFGS: 35 16:43:45 -665.382339 0.302409 BFGS: 36 16:43:46 -665.447597 0.287881 BFGS: 37 16:43:47 -665.509991 0.271429 BFGS: 38 16:43:47 -665.569116 0.252848 BFGS: 39 16:43:48 -665.624492 0.231796 BFGS: 40 16:43:48 -665.675522 0.207847 BFGS: 41 16:43:49 -665.721460 0.180381 BFGS: 42 16:43:50 -665.761319 0.148333 BFGS: 43 16:43:51 -665.793605 0.109551 BFGS: 44 16:43:52 -665.815427 0.057263 BFGS: 45 16:43:53 -665.821249 0.054587 BFGS: 46 16:43:54 -665.825304 0.038755 BFGS: 47 16:43:54 -665.827854 0.012406 BFGS: 48 16:43:54 -665.828245 0.002773 BFGS: 49 16:43:55 -665.828271 0.000379 BFGS: 50 16:43:55 -665.828271 0.000093 BFGS: 51 16:43:56 -665.828271 0.000027 BFGS: 52 16:43:56 -665.828271 0.000003 BFGS: 53 16:43:58 -665.828271 0.000000 BFGS: 54 16:43:58 -665.828271 0.000000 Minimization converged after 54 steps. Maximum force component: 4.7911418380852005e-09 eV/Angstrom Maximum stress component: 4.6952096359105566e-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 = [[4.55803420e-33 0.00000000e+00 8.73088241e-33] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 3.56685636e-33] [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] [1.34815096e-33 5.00000000e-01 5.90031379e-33] [5.00000000e-01 0.00000000e+00 4.62223187e-33] [1.99012761e-33 0.00000000e+00 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 3.52518747e-33 2.50000000e-01] [7.53817975e-01 3.33351061e-35 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 3.13349998e-33] [7.50000000e-01 7.53817975e-01 0.00000000e+00] [2.50000000e-01 2.53817975e-01 5.00000000e-01] [7.50000000e-01 2.46182025e-01 5.00000000e-01] [9.56388096e-33 2.50000000e-01 7.46182025e-01] [2.03508003e-32 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 8.70046270e-33] [7.50000000e-01 3.81797528e-03 5.00000000e-01] [2.50000000e-01 5.03817975e-01 0.00000000e+00] [2.50000000e-01 4.96182025e-01 5.00000000e-01] [4.96182025e-01 5.00000000e-01 2.50000000e-01] [5.03817975e-01 7.77541350e-33 2.50000000e-01] [3.81797528e-03 5.00000000e-01 7.50000000e-01] [9.96182025e-01 5.16694145e-33 7.50000000e-01] [2.16345744e-32 2.50000000e-01 5.03817975e-01] [5.00000000e-01 2.50000000e-01 4.96182025e-01] [2.03512532e-32 7.50000000e-01 9.96182025e-01] [5.00000000e-01 7.50000000e-01 3.81797528e-03] [2.53817975e-01 4.36689890e-33 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] [1.16207741e-32 7.50000000e-01 2.53817975e-01] [1.03364070e-32 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 6.68368878e-33] [2.50000000e-01 9.96182025e-01 5.00000000e-01] [2.50000000e-01 3.81797528e-03 0.00000000e+00] [3.81797528e-03 7.35039090e-33 2.50000000e-01] [9.96182025e-01 5.00000000e-01 2.50000000e-01] [4.96182025e-01 0.00000000e+00 7.50000000e-01] [5.03817975e-01 5.00000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 9.96182025e-01] [2.08645518e-32 2.50000000e-01 3.81797528e-03] [5.00000000e-01 7.50000000e-01 5.03817975e-01] [9.82232608e-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([[11.554965128154326, 1.3787414697315233e-31, 2.7880512111536445e-32], [1.8763507376720696e-31, 11.554965128154326, 2.811217034219904e-18], [-2.826010205266531e-32, 2.811217034220028e-18, 11.554965128154326]]) forces = [[-2.72983054e-31 -3.67933682e-31 9.49506276e-32] [ 4.62884310e-31 -3.32327197e-31 -1.39458734e-31] [ 7.12129707e-32 -7.12129707e-32 -1.66163598e-31] [-3.32327197e-31 3.56064854e-31 -4.74753138e-32] [ 1.89901255e-31 1.06819456e-31 -3.56064854e-32] [ 3.08589540e-31 -2.37376569e-32 -4.74753138e-32] [-3.26392782e-31 1.42425941e-31 -8.30817992e-32] [-7.12129707e-32 -3.56064854e-31 -3.56064854e-31] [ 2.31442155e-31 -1.89901255e-31 -1.89901255e-31] [-1.75065220e-31 -1.42425941e-31 -3.70900889e-33] [ 7.12129707e-32 -1.18688285e-31 1.18688285e-31] [ 4.74753138e-32 -1.66163598e-31 -3.04138729e-31] [-1.89901255e-31 -4.74753138e-31 1.42425941e-31] [-1.89901255e-31 1.18688285e-31 1.42425941e-31] [ 2.96720711e-32 4.74753138e-32 3.56064854e-32] [ 7.12129707e-32 1.66163598e-31 4.03540167e-31] [ 1.85182861e-09 -7.12129707e-32 -4.74753138e-32] [-1.85182861e-09 -4.74753138e-32 1.18688285e-31] [-1.85182861e-09 -9.27252223e-32 -2.96720711e-32] [ 1.85182861e-09 -1.42425941e-31 -1.54294770e-31] [ 3.79802510e-31 1.85182861e-09 4.50461703e-28] [ 3.56064854e-31 -1.85182861e-09 -4.50582617e-28] [-2.37376569e-32 -1.85182861e-09 -4.50639735e-28] [ 2.52212605e-31 1.85182861e-09 4.50393086e-28] [ 2.37376569e-32 4.50105638e-28 1.85182861e-09] [-3.26392782e-32 -4.50577702e-28 -1.85182861e-09] [-5.93441422e-33 -4.50746555e-28 -1.85182861e-09] [-6.52785565e-32 4.50203556e-28 1.85182861e-09] [ 2.63339632e-32 1.85182861e-09 4.50452801e-28] [-5.45224307e-32 -1.85182861e-09 -4.50583358e-28] [ 7.12129707e-32 -1.85182861e-09 -4.50532916e-28] [-4.74753138e-32 1.85182861e-09 4.50064097e-28] [ 1.85182861e-09 -4.62884310e-31 -4.15408996e-32] [-1.85182861e-09 1.78032427e-32 -6.23113494e-32] [-1.85182861e-09 -4.15408996e-31 -4.74753138e-32] [ 1.85182861e-09 1.18688285e-31 2.37376569e-32] [ 3.91671339e-31 -4.50497309e-28 -1.85182861e-09] [ 2.84851883e-31 4.50390490e-28 1.85182861e-09] [ 2.78917469e-31 4.50470605e-28 1.85182861e-09] [-2.01770084e-31 -4.50577424e-28 -1.85182861e-09] [-1.85182861e-09 1.54294770e-31 1.06819456e-31] [ 1.85182861e-09 6.82457636e-32 9.49506276e-32] [ 1.85182861e-09 -4.15408996e-32 -2.61114226e-31] [-1.85182861e-09 2.19573326e-31 -4.74753138e-32] [ 4.98490795e-31 -1.85182861e-09 -4.50485070e-28] [ 2.07704498e-31 1.85182861e-09 4.50675342e-28] [-1.66163598e-31 1.85182861e-09 4.50583358e-28] [-1.09786663e-31 -1.85182861e-09 -4.50491375e-28] [-4.15408996e-32 -4.50426097e-28 -1.85182861e-09] [ 5.93441422e-33 4.50598936e-28 1.85182861e-09] [-6.52785565e-32 4.50295539e-28 1.85182861e-09] [ 2.19573326e-31 -4.50562588e-28 -1.85182861e-09] [-9.49506276e-32 -1.85182861e-09 -4.51141193e-28] [ 9.49506276e-32 1.85182861e-09 4.50538850e-28] [-5.34097280e-32 1.85182861e-09 4.50773260e-28] [ 1.78032426e-32 -1.85182861e-09 -4.50509178e-28] [-1.85182861e-09 -2.20960675e-41 2.37376569e-32] [ 1.85182861e-09 2.43310983e-31 5.93441423e-32] [ 1.85182861e-09 -1.18688284e-32 4.46820301e-42] [-1.85182861e-09 -6.17179080e-31 -1.18688285e-32] [ 4.15408996e-32 4.50615998e-28 1.85182861e-09] [ 1.66163598e-31 -4.50509178e-28 -1.85182861e-09] [-5.93441423e-32 -4.50544785e-28 -1.85182861e-09] [ 5.93441423e-32 4.50580391e-28 1.85182861e-09] [ 5.22228452e-31 -4.79114184e-09 4.79114184e-09] [-6.17179079e-31 4.79114184e-09 4.79114184e-09] [ 5.22228452e-31 -4.79114184e-09 -4.79114184e-09] [-8.90162133e-32 4.79114184e-09 -4.79114184e-09] [ 4.79114184e-09 -1.16592572e-27 -4.79114184e-09] [ 4.79114184e-09 1.16628178e-27 4.79114184e-09] [-4.79114184e-09 -1.16576549e-27 -4.79114184e-09] [-4.79114184e-09 1.16561713e-27 4.79114184e-09] [-4.79114184e-09 4.79114184e-09 1.16541239e-27] [ 4.79114184e-09 4.79114184e-09 1.16624618e-27] [-4.79114184e-09 -4.79114184e-09 -1.16578329e-27] [ 4.79114184e-09 -4.79114184e-09 -1.16562900e-27] [-4.79114184e-09 -1.16630552e-27 -4.79114184e-09] [ 4.79114184e-09 -1.16583077e-27 -4.79114184e-09] [-4.79114184e-09 1.16533228e-27 4.79114184e-09] [ 4.79114184e-09 1.16613639e-27 4.79114184e-09] [-9.73243933e-31 4.79114184e-09 4.79114184e-09] [-7.12129706e-32 4.79114184e-09 -4.79114184e-09] [ 6.05310251e-31 -4.79114184e-09 4.79114184e-09] [ 1.09193222e-30 -4.79114184e-09 -4.79114184e-09] [ 4.79114184e-09 -4.79114184e-09 -1.16590346e-27] [ 4.79114184e-09 4.79114184e-09 1.16611562e-27] [-4.79114184e-09 -4.79114184e-09 -1.16628178e-27] [-4.79114184e-09 4.79114184e-09 1.16545096e-27] [-7.12129706e-32 4.79114184e-09 -4.79114184e-09] [ 2.61114226e-31 -4.79114184e-09 -4.79114184e-09] [ 5.42998902e-31 4.79114184e-09 4.79114184e-09] [-2.37376569e-31 -4.79114184e-09 4.79114184e-09] [-4.79114184e-09 1.16571801e-27 4.79114184e-09] [-4.79114184e-09 -1.16549844e-27 -4.79114184e-09] [ 4.79114184e-09 1.16559339e-27 4.79114184e-09] [ 4.79114184e-09 -1.16488719e-27 -4.79114184e-09] [ 4.79114184e-09 -4.79114184e-09 -1.16545096e-27] [-4.79114184e-09 -4.79114184e-09 -1.16580035e-27] [ 4.79114184e-09 4.79114184e-09 1.16530854e-27] [-4.79114184e-09 4.79114184e-09 1.16528480e-27] [-4.74753137e-32 4.79114184e-09 -4.79114184e-09] [-3.32327197e-31 -4.79114184e-09 -4.79114184e-09] [-1.66163598e-31 4.79114184e-09 4.79114184e-09] [-9.49506277e-32 -4.79114184e-09 4.79114184e-09] [-4.79114184e-09 1.16581000e-27 4.79114184e-09] [-4.79114184e-09 -1.16616309e-27 -4.79114184e-09] [ 4.79114184e-09 1.16549844e-27 4.79114184e-09] [ 4.79114184e-09 -1.16556965e-27 -4.79114184e-09] [ 4.79114184e-09 -4.79114184e-09 -1.16533228e-27] [-4.79114184e-09 -4.79114184e-09 -1.16562900e-27] [ 4.79114184e-09 4.79114184e-09 1.16573582e-27] [-4.79114184e-09 4.79114184e-09 1.16573582e-27]] stress = [-4.69520964e-11 -4.69520964e-11 -4.69520964e-11 3.72509310e-29 9.23173185e-35 -6.06108755e-53] energy per atom = -5.944895278601074 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0