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_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_000 ==== 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 16:43:44 -477.539458 0.193738 BFGS: 1 16:43:44 -477.549632 0.194457 BFGS: 2 16:43:45 -477.571570 0.195934 BFGS: 3 16:43:46 -477.574346 0.194876 BFGS: 4 16:43:46 -477.599851 0.181104 BFGS: 5 16:43:47 -477.617642 0.165810 BFGS: 6 16:43:49 -477.630204 0.149543 BFGS: 7 16:43:49 -477.640200 0.134127 BFGS: 8 16:43:50 -477.652916 0.117846 BFGS: 9 16:43:51 -477.668285 0.107713 BFGS: 10 16:43:52 -477.685564 0.114862 BFGS: 11 16:43:53 -477.703769 0.113846 BFGS: 12 16:43:54 -477.721859 0.106029 BFGS: 13 16:43:55 -477.738721 0.092333 BFGS: 14 16:43:55 -477.753192 0.073356 BFGS: 15 16:43:56 -477.764089 0.049298 BFGS: 16 16:43:56 -477.770136 0.019429 BFGS: 17 16:43:57 -477.770858 0.003260 BFGS: 18 16:43:58 -477.770886 0.001488 BFGS: 19 16:43:58 -477.770898 0.000023 BFGS: 20 16:44:00 -477.770898 0.000004 BFGS: 21 16:44:00 -477.770898 0.000001 BFGS: 22 16:44:01 -477.770898 0.000000 BFGS: 23 16:44:01 -477.770898 0.000000 Minimization converged after 23 steps. Maximum force component: 4.5432598212878775e-09 eV/Angstrom Maximum stress component: 2.0500899910356417e-10 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 = [[4.62223187e-33 0.00000000e+00 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [6.93334780e-33 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] [4.87902253e-33 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [6.67655714e-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] [7.41697768e-01 0.00000000e+00 2.50000000e-01] [7.58302232e-01 0.00000000e+00 7.50000000e-01] [2.58302232e-01 5.00000000e-01 2.50000000e-01] [2.41697768e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 7.41697768e-01 0.00000000e+00] [7.50000000e-01 7.58302232e-01 0.00000000e+00] [2.50000000e-01 2.58302232e-01 5.00000000e-01] [7.50000000e-01 2.41697768e-01 5.00000000e-01] [0.00000000e+00 2.50000000e-01 7.41697768e-01] [0.00000000e+00 7.50000000e-01 7.58302232e-01] [5.00000000e-01 2.50000000e-01 2.58302232e-01] [5.00000000e-01 7.50000000e-01 2.41697768e-01] [7.50000000e-01 9.91697768e-01 0.00000000e+00] [7.50000000e-01 8.30223213e-03 5.00000000e-01] [2.50000000e-01 5.08302232e-01 0.00000000e+00] [2.50000000e-01 4.91697768e-01 5.00000000e-01] [4.91697768e-01 5.00000000e-01 2.50000000e-01] [5.08302232e-01 0.00000000e+00 2.50000000e-01] [8.30223213e-03 5.00000000e-01 7.50000000e-01] [9.91697768e-01 0.00000000e+00 7.50000000e-01] [0.00000000e+00 2.50000000e-01 5.08302232e-01] [5.00000000e-01 2.50000000e-01 4.91697768e-01] [5.64941656e-33 7.50000000e-01 9.91697768e-01] [5.00000000e-01 7.50000000e-01 8.30223213e-03] [2.58302232e-01 0.00000000e+00 7.50000000e-01] [2.41697768e-01 0.00000000e+00 2.50000000e-01] [7.41697768e-01 5.00000000e-01 7.50000000e-01] [7.58302232e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 2.58302232e-01 0.00000000e+00] [2.50000000e-01 2.41697768e-01 0.00000000e+00] [7.50000000e-01 7.41697768e-01 5.00000000e-01] [2.50000000e-01 7.58302232e-01 5.00000000e-01] [0.00000000e+00 7.50000000e-01 2.58302232e-01] [0.00000000e+00 2.50000000e-01 2.41697768e-01] [5.00000000e-01 7.50000000e-01 7.41697768e-01] [5.00000000e-01 2.50000000e-01 7.58302232e-01] [7.50000000e-01 5.08302232e-01 5.00000000e-01] [7.50000000e-01 4.91697768e-01 0.00000000e+00] [2.50000000e-01 9.91697768e-01 5.00000000e-01] [2.50000000e-01 8.30223213e-03 0.00000000e+00] [8.30223213e-03 0.00000000e+00 2.50000000e-01] [9.91697768e-01 5.00000000e-01 2.50000000e-01] [4.91697768e-01 0.00000000e+00 7.50000000e-01] [5.08302232e-01 5.00000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 9.91697768e-01] [0.00000000e+00 2.50000000e-01 8.30223213e-03] [5.00000000e-01 7.50000000e-01 5.08302232e-01] [0.00000000e+00 7.50000000e-01 4.91697768e-01] [1.25000000e-01 3.69682612e-01 8.80317388e-01] [3.75000000e-01 6.30317388e-01 3.80317388e-01] [8.75000000e-01 8.69682612e-01 6.19682612e-01] [6.25000000e-01 1.30317388e-01 1.19682612e-01] [8.80317388e-01 1.25000000e-01 3.69682612e-01] [3.80317388e-01 3.75000000e-01 6.30317388e-01] [6.19682612e-01 8.75000000e-01 8.69682612e-01] [1.19682612e-01 6.25000000e-01 1.30317388e-01] [3.69682612e-01 8.80317388e-01 1.25000000e-01] [6.30317388e-01 3.80317388e-01 3.75000000e-01] [8.69682612e-01 6.19682612e-01 8.75000000e-01] [1.30317388e-01 1.19682612e-01 6.25000000e-01] [1.19682612e-01 3.75000000e-01 3.69682612e-01] [3.80317388e-01 6.25000000e-01 8.69682612e-01] [6.19682612e-01 1.25000000e-01 6.30317388e-01] [8.80317388e-01 8.75000000e-01 1.30317388e-01] [8.75000000e-01 1.30317388e-01 8.80317388e-01] [1.25000000e-01 6.30317388e-01 6.19682612e-01] [6.25000000e-01 8.69682612e-01 3.80317388e-01] [3.75000000e-01 3.69682612e-01 1.19682612e-01] [6.30317388e-01 6.19682612e-01 1.25000000e-01] [1.30317388e-01 8.80317388e-01 8.75000000e-01] [3.69682612e-01 1.19682612e-01 3.75000000e-01] [8.69682612e-01 3.80317388e-01 6.25000000e-01] [8.75000000e-01 6.30317388e-01 1.19682612e-01] [6.25000000e-01 3.69682612e-01 6.19682612e-01] [1.25000000e-01 1.30317388e-01 3.80317388e-01] [3.75000000e-01 8.69682612e-01 8.80317388e-01] [1.19682612e-01 8.75000000e-01 6.30317388e-01] [6.19682612e-01 6.25000000e-01 3.69682612e-01] [3.80317388e-01 1.25000000e-01 1.30317388e-01] [8.80317388e-01 3.75000000e-01 8.69682612e-01] [6.30317388e-01 1.19682612e-01 8.75000000e-01] [3.69682612e-01 6.19682612e-01 6.25000000e-01] [1.30317388e-01 3.80317388e-01 1.25000000e-01] [8.69682612e-01 8.80317388e-01 3.75000000e-01] [3.75000000e-01 1.30317388e-01 6.19682612e-01] [1.25000000e-01 8.69682612e-01 1.19682612e-01] [6.25000000e-01 6.30317388e-01 8.80317388e-01] [8.75000000e-01 3.69682612e-01 3.80317388e-01] [6.19682612e-01 3.75000000e-01 1.30317388e-01] [1.19682612e-01 1.25000000e-01 8.69682612e-01] [8.80317388e-01 6.25000000e-01 6.30317388e-01] [3.80317388e-01 8.75000000e-01 3.69682612e-01] [1.30317388e-01 6.19682612e-01 3.75000000e-01] [8.69682612e-01 1.19682612e-01 1.25000000e-01] [6.30317388e-01 8.80317388e-01 6.25000000e-01] [3.69682612e-01 3.80317388e-01 8.75000000e-01]] cellpar = Cell([[11.275075810075014, -1.0375241104083766e-31, -5.869685048708256e-34], [-1.1471612162246467e-31, 11.275075810075014, 2.45296783298883e-20], [-2.1355964104984702e-32, 2.4529678329878764e-20, 11.275075810075014]]) forces = [[ 1.85301386e-31 4.63253464e-32 -3.47440098e-32] [ 1.15813366e-32 -1.62138712e-31 1.10022698e-31] [-1.62138712e-31 4.34300123e-33 -3.32963427e-32] [-5.79066830e-32 -3.47440098e-31 2.31626732e-32] [-8.10693562e-32 -4.63253464e-32 9.26506928e-32] [ 6.94880196e-32 -1.15813366e-31 -3.47440098e-32] [ 6.36973513e-32 -2.54789405e-31 1.73720049e-31] [ 1.15813366e-32 -4.63253464e-32 -1.85301386e-31] [ 4.63253464e-32 -2.89533415e-32 1.38976039e-31] [ 1.73720049e-31 -4.63253464e-32 6.94880196e-32] [ 2.31626732e-32 4.05346781e-32 6.94880196e-32] [ 1.15813366e-31 6.94880196e-32 4.63253464e-32] [ 4.63253464e-32 1.38976039e-31 2.54789405e-31] [-9.26506928e-32 -6.94880196e-32 -2.31626732e-32] [-1.62138712e-31 -9.26506928e-32 -3.47440098e-32] [-3.01114752e-31 4.05346781e-32 -9.26506928e-32] [-4.54325982e-09 -1.33185371e-31 -1.15813366e-32] [ 4.54325982e-09 1.04232029e-31 -3.47440098e-31] [ 4.54325982e-09 1.52005042e-32 1.27394703e-31] [-4.54325982e-09 7.23833538e-32 2.31626732e-31] [-1.96882722e-31 -4.54325982e-09 -9.94207100e-30] [ 3.47440098e-32 4.54325982e-09 9.98839635e-30] [-4.63253465e-32 4.54325982e-09 9.71623494e-30] [ 2.08464059e-31 -4.54325982e-09 -9.99997768e-30] [-1.23051701e-31 -9.87837365e-30 -4.54325982e-09] [ 1.44766707e-32 9.90732699e-30 4.54325982e-09] [ 1.15813366e-31 9.99997768e-30 4.54325982e-09] [-2.89533415e-32 -9.82915297e-30 -4.54325982e-09] [-1.04232029e-31 -4.54325982e-09 -9.79151362e-30] [-6.87641861e-32 4.54325982e-09 1.02895111e-29] [-1.76615383e-31 4.54325982e-09 9.76835095e-30] [-1.38976039e-31 -4.54325982e-09 -1.01042097e-29] [-4.54325982e-09 -2.14254727e-31 -1.44766708e-31] [ 4.54325982e-09 -1.15813366e-31 -2.08464059e-31] [ 4.54325982e-09 1.91092054e-31 -6.94880196e-32] [-4.54325982e-09 9.84413612e-32 -1.12918032e-31] [-1.10022698e-31 9.61779357e-30 4.54325982e-09] [-2.08464059e-31 -1.00347217e-29 -4.54325982e-09] [ 2.69266076e-31 -9.99418701e-30 -4.54325982e-09] [ 2.31626732e-32 9.81467630e-30 4.54325982e-09] [ 4.54325982e-09 -5.79066830e-32 2.75056744e-32] [-4.54325982e-09 2.08464059e-31 9.26506928e-32] [-4.54325982e-09 -6.94880196e-32 -2.60580074e-32] [ 4.54325982e-09 -6.94880197e-32 -1.04232029e-31] [ 4.63253464e-32 4.54325982e-09 9.83783897e-30] [ 6.94880197e-32 -4.54325982e-09 -9.76835095e-30] [ 6.94880197e-32 -4.54325982e-09 -9.97681501e-30] [-1.50466897e-31 4.54325982e-09 9.71623494e-30] [ 6.36973513e-32 9.83783897e-30 4.54325982e-09] [ 1.85301386e-31 -9.83204830e-30 -4.54325982e-09] [-6.94880196e-32 -9.93048966e-30 -4.54325982e-09] [ 1.15813366e-32 9.87837365e-30 4.54325982e-09] [-4.63253465e-32 4.54325982e-09 9.75676961e-30] [ 1.38976039e-31 -4.54325982e-09 -9.87258298e-30] [-1.44766707e-32 -4.54325982e-09 -9.81585253e-30] [-2.02673391e-32 4.54325982e-09 9.74518828e-30] [ 4.54325982e-09 -3.47440098e-32 -5.79066830e-33] [-4.54325982e-09 1.91092054e-31 -1.04232029e-31] [-4.54325982e-09 2.31626732e-32 2.31626732e-32] [ 4.54325982e-09 -2.17873895e-31 3.18486757e-32] [ 4.63253464e-32 -9.96523367e-30 -4.54325982e-09] [-5.50113489e-32 9.74518828e-30 4.54325982e-09] [-1.15813366e-32 9.82625763e-30 4.54325982e-09] [ 1.27394703e-31 -9.86100164e-30 -4.54325982e-09] [ 3.47440098e-32 1.01722426e-09 -1.01722426e-09] [ 1.10022698e-31 -1.01722426e-09 -1.01722426e-09] [-2.31626732e-32 1.01722426e-09 1.01722426e-09] [ 9.26506928e-32 -1.01722426e-09 1.01722426e-09] [-1.01722426e-09 2.39254983e-30 1.01722426e-09] [-1.01722426e-09 -1.72083231e-30 -1.01722426e-09] [ 1.01722426e-09 1.79611100e-30 1.01722426e-09] [ 1.01722426e-09 -2.22462045e-30 -1.01722426e-09] [ 1.01722426e-09 -1.01722426e-09 -2.02773773e-30] [-1.01722426e-09 -1.01722426e-09 -2.08564441e-30] [ 1.01722426e-09 1.01722426e-09 1.79032033e-30] [-1.01722426e-09 1.01722426e-09 2.17829511e-30] [ 1.01722426e-09 1.79611100e-30 1.01722426e-09] [-1.01722426e-09 2.37517783e-30 1.01722426e-09] [ 1.01722426e-09 -2.21303912e-30 -1.01722426e-09] [-1.01722426e-09 -1.83085501e-30 -1.01722426e-09] [-1.82767968e-31 -1.01722426e-09 -1.01722426e-09] [ 4.63253464e-32 -1.01722426e-09 1.01722426e-09] [ 1.15813366e-31 1.01722426e-09 -1.01722426e-09] [ 2.31626732e-31 1.01722426e-09 1.01722426e-09] [-1.01722426e-09 1.01722426e-09 2.22462045e-30] [-1.01722426e-09 -1.01722426e-09 -2.39834050e-30] [ 1.01722426e-09 1.01722426e-09 1.78240340e-30] [ 1.01722426e-09 -1.01722426e-09 -2.02773773e-30] [ 7.81740221e-32 -1.01722426e-09 1.01722426e-09] [-2.31626732e-32 1.01722426e-09 1.01722426e-09] [-5.93543501e-32 -1.01722426e-09 -1.01722426e-09] [-1.85301386e-31 1.01722426e-09 -1.01722426e-09] [ 1.01722426e-09 -2.30568981e-30 -1.01722426e-09] [ 1.01722426e-09 2.04510973e-30 1.01722426e-09] [-1.01722426e-09 -2.07406308e-30 -1.01722426e-09] [-1.01722426e-09 1.84316018e-30 1.01722426e-09] [-1.01722426e-09 1.01722426e-09 2.32885248e-30] [ 1.01722426e-09 1.01722426e-09 1.91445778e-30] [-1.01722426e-09 -1.01722426e-09 -2.09722575e-30] [ 1.01722426e-09 -1.01722426e-09 -1.96983105e-30] [-5.79066830e-32 -1.01722426e-09 1.01722426e-09] [ 2.02673391e-31 1.01722426e-09 1.01722426e-09] [-2.31626732e-31 -1.01722426e-09 -1.01722426e-09] [-4.05346781e-32 1.01722426e-09 -1.01722426e-09] [ 1.01722426e-09 -2.33753848e-30 -1.01722426e-09] [ 1.01722426e-09 2.29989914e-30 1.01722426e-09] [-1.01722426e-09 -2.20724845e-30 -1.01722426e-09] [-1.01722426e-09 2.35201515e-30 1.01722426e-09] [-1.01722426e-09 1.01722426e-09 2.43597985e-30] [ 1.01722426e-09 1.01722426e-09 2.12038842e-30] [-1.01722426e-09 -1.01722426e-09 -2.15802777e-30] [ 1.01722426e-09 -1.01722426e-09 -2.62996723e-30]] stress = [ 2.05008999e-10 2.05008999e-10 2.05008999e-10 -5.13021618e-27 -7.04148526e-58 -1.09310321e-57] energy per atom = -4.265811587736915 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0