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 16:43:31 -473.079948 0.676537 BFGS: 1 16:43:31 -473.406933 0.502606 BFGS: 2 16:43:32 -473.775229 0.357418 BFGS: 3 16:43:33 -473.798019 0.354072 BFGS: 4 16:43:33 -473.930569 0.329661 BFGS: 5 16:43:34 -473.965261 0.311308 BFGS: 6 16:43:35 -473.971766 0.307468 BFGS: 7 16:43:35 -474.009127 0.286577 BFGS: 8 16:43:36 -474.046245 0.265377 BFGS: 9 16:43:36 -474.082826 0.243965 BFGS: 10 16:43:37 -474.118234 0.222407 BFGS: 11 16:43:38 -474.151832 0.200746 BFGS: 12 16:43:39 -474.183070 0.179015 BFGS: 13 16:43:40 -474.211511 0.157242 BFGS: 14 16:43:41 -474.236821 0.135444 BFGS: 15 16:43:42 -474.258755 0.113633 BFGS: 16 16:43:43 -474.277130 0.091820 BFGS: 17 16:43:44 -474.291810 0.070011 BFGS: 18 16:43:44 -474.302689 0.048211 BFGS: 19 16:43:45 -474.309678 0.026421 BFGS: 20 16:43:46 -474.312686 0.004640 BFGS: 21 16:43:47 -474.312804 0.000881 BFGS: 22 16:43:48 -474.312805 0.000537 BFGS: 23 16:43:48 -474.312806 0.000005 BFGS: 24 16:43:49 -474.312806 0.000001 BFGS: 25 16:43:50 -474.312806 0.000000 BFGS: 26 16:43:51 -474.312806 0.000000 Minimization converged after 26 steps. Maximum force component: 6.408474994880807e-10 eV/Angstrom Maximum stress component: 6.423402572289102e-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 0.00000000e+00 1.41234863e-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 9.35188977e-34] [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 8.93063347e-34] [5.00000000e-01 0.00000000e+00 1.41234863e-33] [0.00000000e+00 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] [7.37682176e-01 3.22261066e-33 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 3.79973179e-33] [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] [4.30143361e-33 2.50000000e-01 7.37682176e-01] [0.00000000e+00 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 2.60336391e-33] [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 3.58067851e-33 7.50000000e-01] [0.00000000e+00 2.50000000e-01 5.12317824e-01] [5.00000000e-01 2.50000000e-01 4.87682176e-01] [8.40994195e-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] [0.00000000e+00 7.50000000e-01 2.62317824e-01] [1.73335449e-33 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 2.37588551e-33] [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] [2.24687467e-33 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, 4.583578426074811e-32, -3.3392915544520274e-33], [9.764994665436395e-33, 11.429680479575147, -6.947937745409441e-19], [3.3760439840481665e-33, -6.947937745409467e-19, 11.429680479575147]]) forces = [[ 1.05661267e-31 -5.87007037e-32 -3.28723941e-31] [-4.22645067e-31 1.87842252e-31 2.09855016e-31] [-2.93503519e-32 -1.87842252e-31 -4.69605630e-31] [ 4.18396711e-64 6.92668304e-31 -5.87007037e-31] [ 3.28723941e-31 -1.40881689e-31 -4.81345770e-31] [ 5.16566193e-31 1.29141548e-31 -3.75684504e-31] [-7.04408444e-32 -4.69605630e-32 4.69605630e-32] [ 3.75684504e-31 9.39211259e-32 -3.52204222e-31] [-9.39211259e-32 -4.22645067e-31 3.52204222e-31] [-1.40881689e-31 -1.40881689e-31 -2.34802815e-31] [ 4.69605630e-31 -1.40881689e-31 8.45290133e-31] [-9.39211259e-32 -1.40881689e-31 5.63526756e-31] [-3.99164785e-31 -4.69605630e-32 4.69605630e-31] [-2.81763378e-31 -1.87842252e-31 2.81763378e-31] [ 4.69605630e-31 4.69605630e-32 -4.69605630e-32] [-2.34802815e-31 -4.22645067e-31 2.81763378e-31] [-6.40847499e-10 -1.64361970e-31 2.34802815e-32] [ 6.40847499e-10 -1.40881689e-31 -1.64361970e-31] [ 6.40847499e-10 5.87007037e-32 3.44866634e-32] [-6.40847499e-10 -4.98955982e-31 -4.69605630e-32] [-2.46542956e-31 -6.40847499e-10 3.87918323e-29] [-1.87842252e-31 6.40847499e-10 -3.90735957e-29] [ 5.87007037e-32 6.40847499e-10 -3.85603314e-29] [ 1.37946654e-31 -6.40847499e-10 3.87698195e-29] [-3.66879398e-33 3.91675168e-29 -6.40847499e-10] [-3.07444936e-31 -3.91205562e-29 6.40847499e-10] [ 2.34802815e-31 -3.88916235e-29 6.40847499e-10] [-3.05243659e-31 3.87213914e-29 -6.40847499e-10] [ 4.22645067e-31 -6.40847499e-10 3.90501154e-29] [-2.34802815e-32 6.40847499e-10 -3.89151038e-29] [ 1.17401407e-31 6.40847499e-10 -3.91029460e-29] [-4.67129194e-31 -6.40847499e-10 3.90618555e-29] [-6.40847499e-10 3.11113730e-31 -2.81763378e-31] [ 6.40847499e-10 -1.64361970e-31 2.34802815e-31] [ 6.40847499e-10 4.22645067e-31 -4.42089675e-32] [-6.40847499e-10 -8.80510556e-32 2.34802815e-32] [-3.52204222e-31 -3.89092337e-29 6.40847499e-10] [-2.67088202e-31 3.88857534e-29 -6.40847499e-10] [ 1.29141548e-31 3.89561943e-29 -6.40847499e-10] [ 2.34802815e-31 -3.88622731e-29 6.40847499e-10] [ 6.40847499e-10 -3.87424644e-31 -1.87229764e-43] [-6.40847499e-10 -4.69605630e-32 -5.87007037e-32] [-6.40847499e-10 1.40881689e-31 1.76102111e-32] [ 6.40847499e-10 3.40464082e-31 -2.34802815e-32] [-1.87842252e-31 6.40847499e-10 -3.93318788e-29] [ 4.69605630e-32 -6.40847499e-10 3.89473892e-29] [-5.47510705e-43 -6.40847499e-10 3.90735957e-29] [-1.26206513e-31 6.40847499e-10 -3.86626907e-29] [-1.87842252e-31 -3.88387929e-29 6.40847499e-10] [-3.52204222e-32 3.89209738e-29 -6.40847499e-10] [ 9.39211259e-32 3.90148950e-29 -6.40847499e-10] [ 5.16566193e-31 -3.87918323e-29 6.40847499e-10] [-2.33335297e-31 6.40847499e-10 -3.89209738e-29] [ 2.58283096e-31 -6.40847499e-10 3.90735957e-29] [-5.98747178e-31 -6.40847499e-10 3.89561943e-29] [ 1.40881689e-31 6.40847499e-10 -3.89561943e-29] [ 6.40847499e-10 -2.93503519e-32 1.87842252e-31] [-6.40847499e-10 3.52204222e-32 -5.92877107e-31] [-6.40847499e-10 4.69605630e-32 9.39211259e-32] [ 6.40847499e-10 1.17401407e-32 -2.58283096e-31] [-1.89290449e-43 3.85335492e-29 -6.40847499e-10] [-9.39211259e-32 -3.84161478e-29 6.40847499e-10] [-9.97911963e-32 -3.90618555e-29 6.40847499e-10] [ 4.69605630e-32 3.89826096e-29 -6.40847499e-10] [-2.11322533e-31 3.93659650e-10 -3.93659650e-10] [ 9.39211259e-32 -3.93659650e-10 -3.93659650e-10] [-9.39211259e-32 3.93659650e-10 3.93659650e-10] [ 4.69605630e-32 -3.93659650e-10 3.93659650e-10] [-3.93659650e-10 -2.39065215e-29 3.93659650e-10] [-3.93659650e-10 2.34046304e-29 -3.93659650e-10] [ 3.93659650e-10 -2.40474032e-29 3.93659650e-10] [ 3.93659650e-10 2.40708834e-29 -3.93659650e-10] [ 3.93659650e-10 -3.93659650e-10 2.38595609e-29] [-3.93659650e-10 -3.93659650e-10 2.33899553e-29] [ 3.93659650e-10 3.93659650e-10 -2.40708834e-29] [-3.93659650e-10 3.93659650e-10 -2.38595609e-29] [ 3.93659650e-10 -2.38896450e-29 3.93659650e-10] [-3.93659650e-10 -2.40239229e-29 3.93659650e-10] [ 3.93659650e-10 2.39769623e-29 -3.93659650e-10] [-3.93659650e-10 2.38360806e-29 -3.93659650e-10] [ 9.97911963e-32 -3.93659650e-10 -3.93659650e-10] [ 7.33758796e-32 -3.93659650e-10 3.93659650e-10] [-1.29141548e-31 3.93659650e-10 -3.93659650e-10] [ 1.87842252e-31 3.93659650e-10 3.93659650e-10] [-3.93659650e-10 3.93659650e-10 -2.39241317e-29] [-3.93659650e-10 -3.93659650e-10 2.38771711e-29] [ 3.93659650e-10 3.93659650e-10 -2.41295841e-29] [ 3.93659650e-10 -3.93659650e-10 2.38624959e-29] [-5.04826052e-31 -3.93659650e-10 3.93659650e-10] [ 2.28932744e-31 3.93659650e-10 3.93659650e-10] [ 1.87842252e-31 -3.93659650e-10 -3.93659650e-10] [ 2.20047454e-43 3.93659650e-10 -3.93659650e-10] [ 3.93659650e-10 2.49279137e-29 -3.93659650e-10] [ 3.93659650e-10 -2.37656398e-29 3.93659650e-10] [-3.93659650e-10 2.38360806e-29 -3.93659650e-10] [-3.93659650e-10 -2.36482384e-29 3.93659650e-10] [-3.93659650e-10 3.93659650e-10 -2.42117651e-29] [ 3.93659650e-10 3.93659650e-10 -2.36951989e-29] [-3.93659650e-10 -3.93659650e-10 2.38977164e-29] [ 3.93659650e-10 -3.93659650e-10 2.41090389e-29] [-2.20047454e-43 -3.93659650e-10 3.93659650e-10] [-2.81763378e-31 3.93659650e-10 3.93659650e-10] [ 1.40881689e-31 -3.93659650e-10 -3.93659650e-10] [-1.37946654e-31 3.93659650e-10 -3.93659650e-10] [ 3.93659650e-10 2.35543172e-29 -3.93659650e-10] [ 3.93659650e-10 -2.39534820e-29 3.93659650e-10] [-3.93659650e-10 2.40826236e-29 -3.93659650e-10] [-3.93659650e-10 -2.37421595e-29 3.93659650e-10] [-3.93659650e-10 3.93659650e-10 -2.43643870e-29] [ 3.93659650e-10 3.93659650e-10 -2.40004426e-29] [-3.93659650e-10 -3.93659650e-10 2.38243405e-29] [ 3.93659650e-10 -3.93659650e-10 2.40121827e-29]] stress = [-6.42340257e-11 -6.42340257e-11 -6.42340257e-11 3.14902572e-29 -2.28017947e-34 1.23874486e-52] energy per atom = -4.234935769377695 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0