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_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005 ==== 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 18:15:23 -473.079948 0.6765 BFGS: 1 18:15:23 -473.406933 0.5026 BFGS: 2 18:15:23 -473.775229 0.3574 BFGS: 3 18:15:23 -473.798019 0.3541 BFGS: 4 18:15:23 -473.930569 0.3297 BFGS: 5 18:15:23 -473.965261 0.3113 BFGS: 6 18:15:23 -473.971766 0.3075 BFGS: 7 18:15:23 -474.009127 0.2866 BFGS: 8 18:15:23 -474.046245 0.2654 BFGS: 9 18:15:24 -474.082826 0.2440 BFGS: 10 18:15:24 -474.118234 0.2224 BFGS: 11 18:15:24 -474.151832 0.2007 BFGS: 12 18:15:24 -474.183070 0.1790 BFGS: 13 18:15:24 -474.211511 0.1572 BFGS: 14 18:15:24 -474.236821 0.1354 BFGS: 15 18:15:24 -474.258755 0.1136 BFGS: 16 18:15:24 -474.277130 0.0918 BFGS: 17 18:15:24 -474.291810 0.0700 BFGS: 18 18:15:24 -474.302689 0.0482 BFGS: 19 18:15:24 -474.309678 0.0264 BFGS: 20 18:15:24 -474.312686 0.0046 BFGS: 21 18:15:24 -474.312804 0.0009 BFGS: 22 18:15:24 -474.312805 0.0005 BFGS: 23 18:15:24 -474.312806 0.0000 BFGS: 24 18:15:24 -474.312806 0.0000 BFGS: 25 18:15:24 -474.312806 0.0000 BFGS: 26 18:15:24 -474.312806 0.0000 Minimization converged after 26 steps. Maximum force component: 6.408515969049312e-10 eV/Angstrom Maximum stress component: 6.423408570228477e-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 = [[1.03358240e-32 2.18272060e-33 0.00000000e+00] [5.00000000e-01 2.73816592e-33 5.00000000e-01] [1.11061960e-32 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] [1.18765680e-32 5.00000000e-01 0.00000000e+00] [5.00000000e-01 1.66913929e-33 0.00000000e+00] [9.82224272e-33 3.77024385e-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] [7.37682176e-01 9.30713129e-34 2.50000000e-01] [7.62317824e-01 0.00000000e+00 7.50000000e-01] [2.62317824e-01 5.00000000e-01 2.50000000e-01] [2.37682176e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 7.37682176e-01 0.00000000e+00] [7.50000000e-01 7.62317824e-01 0.00000000e+00] [2.50000000e-01 2.62317824e-01 5.00000000e-01] [7.50000000e-01 2.37682176e-01 5.00000000e-01] [8.02528272e-33 2.50000000e-01 7.37682176e-01] [5.20050324e-33 7.50000000e-01 7.62317824e-01] [5.00000000e-01 2.50000000e-01 2.62317824e-01] [5.00000000e-01 7.50000000e-01 2.37682176e-01] [7.50000000e-01 9.87682176e-01 0.00000000e+00] [7.50000000e-01 1.23178239e-02 5.00000000e-01] [2.50000000e-01 5.12317824e-01 0.00000000e+00] [2.50000000e-01 4.87682176e-01 5.00000000e-01] [4.87682176e-01 5.00000000e-01 2.50000000e-01] [5.12317824e-01 0.00000000e+00 2.50000000e-01] [1.23178239e-02 5.00000000e-01 7.50000000e-01] [9.87682176e-01 1.58287053e-33 7.50000000e-01] [0.00000000e+00 2.50000000e-01 5.12317824e-01] [5.00000000e-01 2.50000000e-01 4.87682176e-01] [8.02446307e-33 7.50000000e-01 9.87682176e-01] [5.00000000e-01 7.50000000e-01 1.23178239e-02] [2.62317824e-01 0.00000000e+00 7.50000000e-01] [2.37682176e-01 0.00000000e+00 2.50000000e-01] [7.37682176e-01 5.00000000e-01 7.50000000e-01] [7.62317824e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 2.62317824e-01 0.00000000e+00] [2.50000000e-01 2.37682176e-01 0.00000000e+00] [7.50000000e-01 7.37682176e-01 5.00000000e-01] [2.50000000e-01 7.62317824e-01 5.00000000e-01] [1.34873355e-33 7.50000000e-01 2.62317824e-01] [1.21329277e-32 2.50000000e-01 2.37682176e-01] [5.00000000e-01 7.50000000e-01 7.37682176e-01] [5.00000000e-01 2.50000000e-01 7.62317824e-01] [7.50000000e-01 5.12317824e-01 5.00000000e-01] [7.50000000e-01 4.87682176e-01 0.00000000e+00] [2.50000000e-01 9.87682176e-01 5.00000000e-01] [2.50000000e-01 1.23178239e-02 0.00000000e+00] [1.23178239e-02 0.00000000e+00 2.50000000e-01] [9.87682176e-01 5.00000000e-01 2.50000000e-01] [4.87682176e-01 0.00000000e+00 7.50000000e-01] [5.12317824e-01 5.00000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 9.87682176e-01] [0.00000000e+00 2.50000000e-01 1.23178239e-02] [5.00000000e-01 7.50000000e-01 5.12317824e-01] [1.16197224e-32 7.50000000e-01 4.87682176e-01] [1.25000000e-01 3.68328935e-01 8.81671065e-01] [3.75000000e-01 6.31671065e-01 3.81671065e-01] [8.75000000e-01 8.68328935e-01 6.18328935e-01] [6.25000000e-01 1.31671065e-01 1.18328935e-01] [8.81671065e-01 1.25000000e-01 3.68328935e-01] [3.81671065e-01 3.75000000e-01 6.31671065e-01] [6.18328935e-01 8.75000000e-01 8.68328935e-01] [1.18328935e-01 6.25000000e-01 1.31671065e-01] [3.68328935e-01 8.81671065e-01 1.25000000e-01] [6.31671065e-01 3.81671065e-01 3.75000000e-01] [8.68328935e-01 6.18328935e-01 8.75000000e-01] [1.31671065e-01 1.18328935e-01 6.25000000e-01] [1.18328935e-01 3.75000000e-01 3.68328935e-01] [3.81671065e-01 6.25000000e-01 8.68328935e-01] [6.18328935e-01 1.25000000e-01 6.31671065e-01] [8.81671065e-01 8.75000000e-01 1.31671065e-01] [8.75000000e-01 1.31671065e-01 8.81671065e-01] [1.25000000e-01 6.31671065e-01 6.18328935e-01] [6.25000000e-01 8.68328935e-01 3.81671065e-01] [3.75000000e-01 3.68328935e-01 1.18328935e-01] [6.31671065e-01 6.18328935e-01 1.25000000e-01] [1.31671065e-01 8.81671065e-01 8.75000000e-01] [3.68328935e-01 1.18328935e-01 3.75000000e-01] [8.68328935e-01 3.81671065e-01 6.25000000e-01] [8.75000000e-01 6.31671065e-01 1.18328935e-01] [6.25000000e-01 3.68328935e-01 6.18328935e-01] [1.25000000e-01 1.31671065e-01 3.81671065e-01] [3.75000000e-01 8.68328935e-01 8.81671065e-01] [1.18328935e-01 8.75000000e-01 6.31671065e-01] [6.18328935e-01 6.25000000e-01 3.68328935e-01] [3.81671065e-01 1.25000000e-01 1.31671065e-01] [8.81671065e-01 3.75000000e-01 8.68328935e-01] [6.31671065e-01 1.18328935e-01 8.75000000e-01] [3.68328935e-01 6.18328935e-01 6.25000000e-01] [1.31671065e-01 3.81671065e-01 1.25000000e-01] [8.68328935e-01 8.81671065e-01 3.75000000e-01] [3.75000000e-01 1.31671065e-01 6.18328935e-01] [1.25000000e-01 8.68328935e-01 1.18328935e-01] [6.25000000e-01 6.31671065e-01 8.81671065e-01] [8.75000000e-01 3.68328935e-01 3.81671065e-01] [6.18328935e-01 3.75000000e-01 1.31671065e-01] [1.18328935e-01 1.25000000e-01 8.68328935e-01] [8.81671065e-01 6.25000000e-01 6.31671065e-01] [3.81671065e-01 8.75000000e-01 3.68328935e-01] [1.31671065e-01 6.18328935e-01 3.75000000e-01] [8.68328935e-01 1.18328935e-01 1.25000000e-01] [6.31671065e-01 8.81671065e-01 6.25000000e-01] [3.68328935e-01 3.81671065e-01 8.75000000e-01]] cellpar = Cell([[11.429680479575147, -8.678962631548741e-32, -1.8406910448487975e-33], [-6.470006368703985e-32, 11.429680479575147, -8.018529063730853e-20], [3.4707979573424575e-33, -8.018529063730594e-20, 11.429680479575147]]) forces = [[-1.87842252e-31 -9.39211259e-32 -2.81763378e-31] [-4.69605630e-32 -2.81763378e-31 4.69605630e-32] [-1.29141548e-31 2.46542956e-31 -3.58074293e-31] [ 1.87842252e-31 1.76102111e-31 -2.81763378e-31] [-9.39211259e-32 -3.28723941e-31 -9.39211259e-32] [-4.69605630e-31 3.63944363e-31 -2.55326337e-51] [ 4.69605630e-32 2.81763378e-31 1.40881689e-31] [ 1.17401407e-31 5.87007037e-32 -1.52621830e-31] [-1.40881689e-31 1.40881689e-31 3.69814433e-31] [ 5.16566193e-31 -5.63526756e-31 3.95344006e-51] [-6.33967600e-31 -1.52621830e-31 6.45707741e-31] [ 2.87633448e-31 4.22645067e-31 4.69605630e-31] [ 6.51577811e-31 9.39211259e-32 -4.69605630e-32] [ 1.87842252e-31 -5.16566193e-31 9.39211259e-32] [-1.87842252e-31 3.75684504e-31 1.40881689e-31] [ 4.69605630e-32 -2.58283096e-31 2.58283096e-31] [-6.40851597e-10 -1.87842252e-31 3.52204222e-31] [ 6.40851597e-10 -2.81763378e-31 -1.64361970e-31] [ 6.40851597e-10 -7.74849289e-31 -3.31658976e-31] [-6.40851597e-10 4.29982655e-31 -4.34385207e-31] [ 3.62767264e-42 -6.40851597e-10 4.35503328e-30] [ 2.34802815e-31 6.40851597e-10 -4.73071778e-30] [-3.87424644e-31 6.40851597e-10 -4.47046271e-30] [-2.23062674e-31 -6.40851597e-10 4.19067131e-30] [-1.70232041e-31 4.67201708e-30 -6.40851597e-10] [ 9.39211259e-32 -4.47087545e-30 6.40851597e-10] [-4.69605630e-31 -4.39025370e-30 6.40851597e-10] [ 4.22645067e-31 4.04978962e-30 -6.40851597e-10] [-4.69605630e-31 -6.40851597e-10 4.63679666e-30] [ 6.49376535e-31 6.40851597e-10 -4.74539296e-30] [-9.39211259e-32 6.40851597e-10 -4.44895441e-30] [ 3.52204222e-32 -6.40851597e-10 4.77767835e-30] [-6.40851597e-10 3.27256423e-31 4.28515137e-31] [ 6.40851597e-10 -4.86621395e-42 -1.40881689e-31] [ 6.40851597e-10 -2.11322533e-31 1.43229717e-30] [-6.40851597e-10 -1.64361970e-31 -8.92250696e-31] [ 1.87842252e-31 -4.63679666e-30 6.40851597e-10] [ 3.28723941e-31 4.91856004e-30 -6.40851597e-10] [-1.79037146e-31 3.61833945e-30 -6.40851597e-10] [-2.34802815e-31 -3.83846709e-30 6.40851597e-10] [ 6.40851597e-10 -9.39211259e-32 2.11322533e-31] [-6.40851597e-10 -9.39211259e-32 -2.34802815e-31] [-6.40851597e-10 4.69605630e-32 8.21809852e-32] [ 6.40851597e-10 -5.87007038e-33 -2.11322533e-31] [ 1.87842252e-31 6.40851597e-10 -4.58983609e-30] [-4.46125348e-31 -6.40851597e-10 4.44895441e-30] [ 1.17401407e-31 -6.40851597e-10 4.34916321e-30] [-3.99164785e-31 6.40851597e-10 -4.28459244e-30] [-1.40881689e-31 -4.28459244e-30 6.40851597e-10] [-2.34802815e-31 4.43721426e-30 -6.40851597e-10] [ 1.40881689e-31 4.56635581e-30 -6.40851597e-10] [ 1.94604426e-43 -4.58983609e-30 6.40851597e-10] [-2.34802815e-32 6.40851597e-10 -4.66027694e-30] [ 4.69605630e-32 -6.40851597e-10 4.56635581e-30] [-1.76102111e-32 -6.40851597e-10 4.49591497e-30] [-4.69605630e-32 6.40851597e-10 -4.21415159e-30] [ 6.40851597e-10 2.58283096e-31 -1.03205844e-43] [-6.40851597e-10 -1.87842252e-31 -2.34802815e-32] [-6.40851597e-10 1.40881689e-31 4.69605630e-32] [ 6.40851597e-10 -1.73167076e-31 -5.87007037e-33] [-1.40881689e-31 4.30807272e-30 -6.40851597e-10] [ 8.80510556e-32 -4.54287553e-30 6.40851597e-10] [-3.75684504e-31 -4.49591497e-30 6.40851597e-10] [ 1.40881689e-31 4.49591497e-30 -6.40851597e-10] [-1.21070201e-31 3.93663367e-10 -3.93663367e-10] [-4.93085911e-31 -3.93663367e-10 -3.93663367e-10] [-2.58283096e-31 3.93663367e-10 3.93663367e-10] [-8.21809852e-32 -3.93663367e-10 3.93663367e-10] [-3.93663367e-10 -3.04352138e-30 3.93663367e-10] [-3.93663367e-10 2.91437983e-30 -3.93663367e-10] [ 3.93663367e-10 -2.91437983e-30 3.93663367e-10] [ 3.93663367e-10 3.03178124e-30 -3.93663367e-10] [ 3.93663367e-10 -3.93663367e-10 2.40955378e-30] [-3.93663367e-10 -3.93663367e-10 2.58565589e-30] [ 3.93663367e-10 3.93663367e-10 -2.90263969e-30] [-3.93663367e-10 3.93663367e-10 -2.52402015e-30] [ 3.93663367e-10 -2.33911293e-30 3.93663367e-10] [-3.93663367e-10 -3.01417103e-30 3.93663367e-10] [ 3.93663367e-10 3.02004110e-30 -3.93663367e-10] [-3.93663367e-10 2.55043547e-30 -3.93663367e-10] [ 2.52413026e-31 -3.93663367e-10 -3.93663367e-10] [ 2.58283096e-31 -3.93663367e-10 3.93663367e-10] [-1.87842252e-31 3.93663367e-10 -3.93663367e-10] [ 1.64361970e-31 3.93663367e-10 3.93663367e-10] [-3.93663367e-10 3.93663367e-10 -2.57391575e-30] [-3.93663367e-10 -3.93663367e-10 2.22171153e-30] [ 3.93663367e-10 3.93663367e-10 -2.71332992e-30] [ 3.93663367e-10 -3.93663367e-10 2.47999462e-30] [ 4.69605630e-32 -3.93663367e-10 3.93663367e-10] [ 1.64361970e-31 3.93663367e-10 3.93663367e-10] [ 1.52621830e-31 -3.93663367e-10 -3.93663367e-10] [ 7.80719359e-31 3.93663367e-10 -3.93663367e-10] [ 3.93663367e-10 1.84602702e-30 -3.93663367e-10] [ 3.93663367e-10 -2.73240765e-30 3.93663367e-10] [-3.93663367e-10 3.17853300e-30 -3.93663367e-10] [-3.93663367e-10 -3.39572560e-30 3.93663367e-10] [-3.93663367e-10 3.93663367e-10 -3.23136363e-30] [ 3.93663367e-10 3.93663367e-10 -2.69131716e-30] [-3.93663367e-10 -3.93663367e-10 3.19614321e-30] [ 3.93663367e-10 -3.93663367e-10 3.23136363e-30] [ 1.40881689e-31 -3.93663367e-10 3.93663367e-10] [-5.87007037e-32 3.93663367e-10 3.93663367e-10] [ 3.99164785e-31 -3.93663367e-10 -3.93663367e-10] [-2.81763378e-31 3.93663367e-10 -3.93663367e-10] [ 3.93663367e-10 2.99656082e-30 -3.93663367e-10] [ 3.93663367e-10 -2.66783688e-30 3.93663367e-10] [-3.93663367e-10 2.76175800e-30 -3.93663367e-10] [-3.93663367e-10 -1.45566734e-30 3.93663367e-10] [-3.93663367e-10 3.93663367e-10 -2.92611997e-30] [ 3.93663367e-10 3.93663367e-10 -2.67370695e-30] [-3.93663367e-10 -3.93663367e-10 3.18440307e-30] [ 3.93663367e-10 -3.93663367e-10 3.27832419e-30]] stress = [-6.42340857e-11 -6.42340857e-11 -6.42340857e-11 -8.01188150e-29 -6.29015028e-35 -5.96811790e-53] energy per atom = -4.234935769377692 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0