element(s): ['Cu', 'Pd'] AFLOW prototype label: A4B_tP20_84_afjk_j Parameter names: ['a', 'c/a', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8821', '1.2387753', '0.19168115', '0.60497871', '0.39735609', '0.20897351', '0.096119841', '0.29718957', '0.2495781'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Pd'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.25 ] [0.19168115 0.60497871 0. ] [0.09611984 0.29718957 0.2495781 ] [0.39735609 0.20897351 0. ]] spacegroup = 84 cell = [[5.8821, 0, 0], [0, 5.8821, 0], [0, 0, 7.2866]] ========================================= Step Time Energy fmax BFGS: 0 14:54:45 -72.232808 0.297391 BFGS: 1 14:54:45 -72.239416 0.240117 BFGS: 2 14:54:45 -72.252116 0.065451 BFGS: 3 14:54:45 -72.252827 0.064226 BFGS: 4 14:54:45 -72.258240 0.042829 BFGS: 5 14:54:45 -72.258398 0.042031 BFGS: 6 14:54:45 -72.259609 0.026674 BFGS: 7 14:54:45 -72.259672 0.025723 BFGS: 8 14:54:45 -72.260229 0.020732 BFGS: 9 14:54:46 -72.260276 0.021555 BFGS: 10 14:54:46 -72.260613 0.028306 BFGS: 11 14:54:46 -72.260803 0.032831 BFGS: 12 14:54:46 -72.260938 0.036012 BFGS: 13 14:54:46 -72.260999 0.036549 BFGS: 14 14:54:46 -72.261088 0.036557 BFGS: 15 14:54:46 -72.261227 0.036252 BFGS: 16 14:54:46 -72.261432 0.035670 BFGS: 17 14:54:46 -72.261685 0.041619 BFGS: 18 14:54:46 -72.262027 0.044914 BFGS: 19 14:54:46 -72.262575 0.049725 BFGS: 20 14:54:46 -72.263418 0.054806 BFGS: 21 14:54:46 -72.264276 0.047295 BFGS: 22 14:54:46 -72.265024 0.028769 BFGS: 23 14:54:46 -72.265273 0.018271 BFGS: 24 14:54:46 -72.265376 0.017064 BFGS: 25 14:54:46 -72.265496 0.016728 BFGS: 26 14:54:46 -72.265641 0.014771 BFGS: 27 14:54:46 -72.265759 0.009797 BFGS: 28 14:54:46 -72.265800 0.005649 BFGS: 29 14:54:47 -72.265809 0.006174 BFGS: 30 14:54:47 -72.265814 0.005741 BFGS: 31 14:54:47 -72.265825 0.004211 BFGS: 32 14:54:47 -72.265835 0.002785 BFGS: 33 14:54:47 -72.265840 0.001195 BFGS: 34 14:54:47 -72.265841 0.000208 BFGS: 35 14:54:47 -72.265841 0.000029 BFGS: 36 14:54:47 -72.265841 0.000002 BFGS: 37 14:54:47 -72.265841 0.000000 BFGS: 38 14:54:47 -72.265841 0.000000 BFGS: 39 14:54:47 -72.265841 0.000000 Minimization converged after 39 steps. Maximum force component: 2.782251842448097e-09 eV/Angstrom Maximum stress component: 4.105824629128233e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Pd', 'Pd', 'Pd', 'Pd'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 2.64658386e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [1.92975456e-01 6.04471517e-01 0.00000000e+00] [8.07024544e-01 3.95528483e-01 0.00000000e+00] [3.95528483e-01 1.92975456e-01 5.00000000e-01] [6.04471517e-01 8.07024544e-01 5.00000000e-01] [9.83561539e-02 2.98174188e-01 2.49422020e-01] [9.01643846e-01 7.01825812e-01 2.49422020e-01] [7.01825812e-01 9.83561539e-02 7.49422020e-01] [2.98174188e-01 9.01643846e-01 7.49422020e-01] [9.01643846e-01 7.01825812e-01 7.50577980e-01] [9.83561539e-02 2.98174188e-01 7.50577980e-01] [2.98174188e-01 9.01643846e-01 2.50577980e-01] [7.01825812e-01 9.83561539e-02 2.50577980e-01] [3.99690754e-01 2.05109333e-01 0.00000000e+00] [6.00309246e-01 7.94890667e-01 0.00000000e+00] [7.94890667e-01 3.99690754e-01 5.00000000e-01] [2.05109333e-01 6.00309246e-01 5.00000000e-01]] cellpar = Cell([[5.821632855046817, -1.3977855525497136e-18, 6.316753926468206e-31], [1.3977855525497155e-18, 5.821632855046821, 4.007801311034472e-18], [6.012466956951704e-32, 4.967502050120402e-18, 7.3901151448916425]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.11164065e-63 -9.18437851e-50 -1.36635303e-31] [ 2.87028660e-31 -6.89161485e-50 3.11440014e-62] [-7.08447110e-10 7.53827501e-10 5.18959358e-28] [ 7.08447110e-10 -7.53827501e-10 -5.18936585e-28] [-7.53827501e-10 -7.08447110e-10 -4.87718021e-28] [ 7.53827501e-10 7.08447110e-10 4.87718021e-28] [-3.05238757e-10 -1.47939809e-09 -6.45674429e-10] [ 3.05238757e-10 1.47939809e-09 -6.45674429e-10] [ 1.47939809e-09 -3.05238757e-10 -6.45674429e-10] [-1.47939809e-09 3.05238757e-10 -6.45674429e-10] [ 3.05238757e-10 1.47939809e-09 6.45674429e-10] [-3.05238757e-10 -1.47939809e-09 6.45674429e-10] [-1.47939809e-09 3.05238757e-10 6.45674429e-10] [ 1.47939809e-09 -3.05238757e-10 6.45674429e-10] [-2.56805991e-09 -2.78225184e-09 -1.91526737e-27] [ 2.56805991e-09 2.78225184e-09 1.91546093e-27] [ 2.78225184e-09 -2.56805991e-09 -1.76793593e-27] [-2.78225184e-09 2.56805991e-09 1.76793593e-27]] stress = [-1.71334118e-11 -1.71334118e-11 -4.10582463e-11 -1.19102130e-26 -3.98893567e-43 -3.18508025e-46] energy per atom = -3.6132920459462623 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0