element(s): ['Al', 'Ni'] AFLOW prototype label: AB3_cF16_225_a_bc Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6016'] model name: MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Ni', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.25 0.25 0.25]] spacegroup = 225 cell = [[5.6016, 0, 0], [0, 5.6016, 0], [0, 0, 5.6016]] ========================================= Step Time Energy fmax BFGS: 0 17:02:26 -48.001427 4.136777 BFGS: 1 17:02:26 -48.606972 3.938015 BFGS: 2 17:02:27 -49.183089 3.744393 BFGS: 3 17:02:27 -49.730541 3.555799 BFGS: 4 17:02:27 -50.250074 3.372125 BFGS: 5 17:02:28 -50.742419 3.193264 BFGS: 6 17:02:28 -51.208289 3.019109 BFGS: 7 17:02:28 -51.648382 2.849559 BFGS: 8 17:02:29 -52.063382 2.684512 BFGS: 9 17:02:29 -52.453956 2.523871 BFGS: 10 17:02:29 -52.820758 2.367537 BFGS: 11 17:02:29 -53.164428 2.215416 BFGS: 12 17:02:30 -53.485589 2.067416 BFGS: 13 17:02:30 -53.784854 1.923444 BFGS: 14 17:02:30 -54.062819 1.783412 BFGS: 15 17:02:31 -54.320070 1.647232 BFGS: 16 17:02:31 -54.557177 1.514818 BFGS: 17 17:02:31 -54.774700 1.386088 BFGS: 18 17:02:32 -54.973183 1.260958 BFGS: 19 17:02:32 -55.153163 1.139347 BFGS: 20 17:02:32 -55.315160 1.021177 BFGS: 21 17:02:33 -55.459684 0.906370 BFGS: 22 17:02:33 -55.587235 0.794852 BFGS: 23 17:02:33 -55.698300 0.686546 BFGS: 24 17:02:34 -55.793356 0.581381 BFGS: 25 17:02:34 -55.872868 0.479285 BFGS: 26 17:02:34 -55.937291 0.380189 BFGS: 27 17:02:34 -55.987071 0.284024 BFGS: 28 17:02:35 -56.022642 0.190723 BFGS: 29 17:02:35 -56.044428 0.100221 BFGS: 30 17:02:35 -56.052845 0.012453 BFGS: 31 17:02:36 -56.052980 0.000218 BFGS: 32 17:02:36 -56.052980 0.000000 BFGS: 33 17:02:36 -56.052980 0.000000 Minimization converged after 33 steps. Maximum force component: 1.3260455837313013e-31 eV/Angstrom Maximum stress component: 1.4527242095302414e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.58163427e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.77061690e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [6.69796112e-49 3.77061690e-34 5.00000000e-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] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01]] cellpar = Cell([[6.129278028500313, 1.9430475921676887e-32, 2.6335683565063116e-33], [3.61694768498958e-33, 6.129278028500313, -3.6508996960966106e-18], [-3.125895739880821e-33, -3.650899696096605e-18, 6.129278028500313]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.88872961e-32 9.60104221e-32 -2.67570029e-32] [ 4.12175890e-32 -7.86970673e-32 -6.13837125e-32] [-2.51830615e-32 8.46977187e-32 1.07814982e-31] [ 1.25915308e-32 -8.06644940e-32 1.24341366e-31] [-4.56442990e-32 1.18045601e-31 9.28625394e-32] [ 1.02306187e-32 -6.92534192e-32 5.66618884e-32] [ 3.14788269e-33 -6.45315952e-32 -5.82358298e-32] [-5.78423445e-32 1.32604558e-31 -1.02306187e-31]] stress = [-1.45272421e-12 -1.45272421e-12 -1.45272421e-12 1.91488413e-29 -1.36706944e-35 1.63736253e-52] energy per atom = -3.503311230726898 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0