element(s): ['Fe', 'O'] AFLOW prototype label: A3B4_cF56_216_abe_2e Parameter names: ['a', 'x3', 'x4', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1148', '0.35835843', '0.12738596', '0.60893245'] model name: Tersoff_LAMMPS_ByggmastarNagelAlbe_2019_FeO__MO_608695023236_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.35835843 0.35835843 0.35835843] [0.12738596 0.12738596 0.12738596] [0.60893245 0.60893245 0.60893245]] spacegroup = 216 cell = [[9.1148, 0, 0], [0, 9.1148, 0], [0, 0, 9.1148]] ========================================= Step Time Energy fmax BFGS: 0 16:32:21 -236.359242 1.832593 BFGS: 1 16:32:21 -237.883637 1.198726 BFGS: 2 16:32:21 -239.663229 0.704272 BFGS: 3 16:32:22 -239.959401 0.544577 BFGS: 4 16:32:22 -240.122453 0.543048 BFGS: 5 16:32:23 -240.312632 0.383006 BFGS: 6 16:32:23 -240.351843 0.381901 BFGS: 7 16:32:23 -240.373331 0.387164 BFGS: 8 16:32:24 -240.403519 0.400026 BFGS: 9 16:32:24 -240.448802 0.421640 BFGS: 10 16:32:24 -240.490430 0.436269 BFGS: 11 16:32:25 -240.532026 0.443601 BFGS: 12 16:32:25 -240.573549 0.445042 BFGS: 13 16:32:25 -240.615206 0.442369 BFGS: 14 16:32:26 -240.657267 0.436895 BFGS: 15 16:32:26 -240.699821 0.429440 BFGS: 16 16:32:27 -240.742802 0.420513 BFGS: 17 16:32:27 -240.786062 0.410449 BFGS: 18 16:32:27 -240.829411 0.399482 BFGS: 19 16:32:28 -240.872646 0.387785 BFGS: 20 16:32:28 -240.915557 0.375494 BFGS: 21 16:32:29 -240.957942 0.362719 BFGS: 22 16:32:29 -240.999609 0.349551 BFGS: 23 16:32:29 -241.040382 0.336068 BFGS: 24 16:32:30 -241.080102 0.322335 BFGS: 25 16:32:30 -241.118627 0.308410 BFGS: 26 16:32:31 -241.155835 0.294340 BFGS: 27 16:32:31 -241.191622 0.280167 BFGS: 28 16:32:31 -241.225899 0.265925 BFGS: 29 16:32:32 -241.258594 0.251646 BFGS: 30 16:32:32 -241.289650 0.237355 BFGS: 31 16:32:33 -241.319020 0.223073 BFGS: 32 16:32:33 -241.346668 0.208819 BFGS: 33 16:32:34 -241.372568 0.194608 BFGS: 34 16:32:34 -241.396702 0.180455 BFGS: 35 16:32:34 -241.419058 0.166369 BFGS: 36 16:32:35 -241.439630 0.152362 BFGS: 37 16:32:35 -241.458416 0.138440 BFGS: 38 16:32:36 -241.475419 0.124611 BFGS: 39 16:32:36 -241.490644 0.110881 BFGS: 40 16:32:37 -241.504101 0.097256 BFGS: 41 16:32:37 -241.515800 0.083739 BFGS: 42 16:32:37 -241.525756 0.070336 BFGS: 43 16:32:38 -241.533983 0.057052 BFGS: 44 16:32:38 -241.540497 0.043890 BFGS: 45 16:32:38 -241.545318 0.030858 BFGS: 46 16:32:39 -241.548466 0.017966 BFGS: 47 16:32:39 -241.549965 0.005234 BFGS: 48 16:32:39 -241.550111 0.001398 BFGS: 49 16:32:40 -241.550111 0.001226 BFGS: 50 16:32:40 -241.550112 0.000149 BFGS: 51 16:32:40 -241.550112 0.000038 BFGS: 52 16:32:41 -241.550112 0.000006 BFGS: 53 16:32:41 -241.550112 0.000001 BFGS: 54 16:32:42 -241.550112 0.000000 BFGS: 55 16:32:42 -241.550112 0.000000 Minimization converged after 55 steps. Maximum force component: 3.171200086679378e-09 eV/Angstrom Maximum stress component: 1.7248709113571004e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0. 0. 0. ] [0. 0.5 0.5 ] [0.5 0. 0.5 ] [0.5 0.5 0. ] [0.5 0.5 0.5 ] [0.5 0. 0. ] [0. 0.5 0. ] [0. 0. 0.5 ] [0.35354622 0.35354622 0.35354622] [0.64645378 0.64645378 0.35354622] [0.64645378 0.35354622 0.64645378] [0.35354622 0.64645378 0.64645378] [0.35354622 0.85354622 0.85354622] [0.64645378 0.14645378 0.85354622] [0.64645378 0.85354622 0.14645378] [0.35354622 0.14645378 0.14645378] [0.85354622 0.35354622 0.85354622] [0.14645378 0.64645378 0.85354622] [0.14645378 0.35354622 0.14645378] [0.85354622 0.64645378 0.14645378] [0.85354622 0.85354622 0.35354622] [0.14645378 0.14645378 0.35354622] [0.14645378 0.85354622 0.64645378] [0.85354622 0.14645378 0.64645378] [0.14139111 0.14139111 0.14139111] [0.85860889 0.85860889 0.14139111] [0.85860889 0.14139111 0.85860889] [0.14139111 0.85860889 0.85860889] [0.14139111 0.64139111 0.64139111] [0.85860889 0.35860889 0.64139111] [0.85860889 0.64139111 0.35860889] [0.14139111 0.35860889 0.35860889] [0.64139111 0.14139111 0.64139111] [0.35860889 0.85860889 0.64139111] [0.35860889 0.14139111 0.35860889] [0.64139111 0.85860889 0.35860889] [0.64139111 0.64139111 0.14139111] [0.35860889 0.35860889 0.14139111] [0.35860889 0.64139111 0.85860889] [0.64139111 0.35860889 0.85860889] [0.61100163 0.61100163 0.61100163] [0.38899837 0.38899837 0.61100163] [0.38899837 0.61100163 0.38899837] [0.61100163 0.38899837 0.38899837] [0.61100163 0.11100163 0.11100163] [0.38899837 0.88899837 0.11100163] [0.38899837 0.11100163 0.88899837] [0.61100163 0.88899837 0.88899837] [0.11100163 0.61100163 0.11100163] [0.88899837 0.38899837 0.11100163] [0.88899837 0.61100163 0.88899837] [0.11100163 0.38899837 0.88899837] [0.11100163 0.11100163 0.61100163] [0.88899837 0.88899837 0.61100163] [0.88899837 0.11100163 0.38899837] [0.11100163 0.88899837 0.38899837]] cellpar = Cell([[9.458413111309731, 2.1927691570105116e-32, 7.132129306398913e-33], [9.297372110591996e-34, 9.458413111309731, 5.729308260861845e-18], [-7.133268574078893e-33, 5.729308260861859e-18, 9.458413111309731]]) forces = [[-1.94306571e-32 -1.94306571e-32 -1.70018250e-32] [-1.94306571e-32 -1.94306571e-32 -1.94306571e-32] [-1.57874089e-32 -1.82162410e-32 -1.94306571e-32] [-1.70018250e-32 -1.94306571e-32 -1.45729928e-32] [-7.77226284e-32 -7.77226284e-32 -7.77226284e-32] [ 7.77226284e-32 -7.77226284e-32 7.77226284e-32] [ 7.77226284e-32 -7.77226284e-32 -7.77226284e-32] [-7.77226284e-32 7.77226284e-32 -7.77226284e-32] [ 1.68456799e-09 1.68456799e-09 1.68456799e-09] [-1.68456799e-09 -1.68456799e-09 1.68456799e-09] [-1.68456799e-09 1.68456799e-09 -1.68456799e-09] [ 1.68456799e-09 -1.68456799e-09 -1.68456799e-09] [ 1.68456799e-09 1.68456799e-09 1.68456799e-09] [-1.68456799e-09 -1.68456799e-09 1.68456799e-09] [-1.68456799e-09 1.68456799e-09 -1.68456799e-09] [ 1.68456799e-09 -1.68456799e-09 -1.68456799e-09] [ 1.68456799e-09 1.68456799e-09 1.68456799e-09] [-1.68456799e-09 -1.68456799e-09 1.68456799e-09] [-1.68456799e-09 1.68456799e-09 -1.68456799e-09] [ 1.68456799e-09 -1.68456799e-09 -1.68456799e-09] [ 1.68456799e-09 1.68456799e-09 1.68456799e-09] [-1.68456799e-09 -1.68456799e-09 1.68456799e-09] [-1.68456799e-09 1.68456799e-09 -1.68456799e-09] [ 1.68456799e-09 -1.68456799e-09 -1.68456799e-09] [ 3.17120009e-09 3.17120009e-09 3.17120009e-09] [-3.17120009e-09 -3.17120009e-09 3.17120009e-09] [-3.17120009e-09 3.17120009e-09 -3.17120009e-09] [ 3.17120009e-09 -3.17120009e-09 -3.17120009e-09] [ 3.17120009e-09 3.17120009e-09 3.17120009e-09] [-3.17120009e-09 -3.17120009e-09 3.17120009e-09] [-3.17120009e-09 3.17120009e-09 -3.17120009e-09] [ 3.17120009e-09 -3.17120009e-09 -3.17120009e-09] [ 3.17120009e-09 3.17120009e-09 3.17120009e-09] [-3.17120009e-09 -3.17120009e-09 3.17120009e-09] [-3.17120009e-09 3.17120009e-09 -3.17120009e-09] [ 3.17120009e-09 -3.17120009e-09 -3.17120009e-09] [ 3.17120009e-09 3.17120009e-09 3.17120009e-09] [-3.17120009e-09 -3.17120009e-09 3.17120009e-09] [-3.17120009e-09 3.17120009e-09 -3.17120009e-09] [ 3.17120009e-09 -3.17120009e-09 -3.17120009e-09] [ 1.99900116e-09 1.99900116e-09 1.99900116e-09] [-1.99900116e-09 -1.99900116e-09 1.99900116e-09] [-1.99900116e-09 1.99900116e-09 -1.99900116e-09] [ 1.99900116e-09 -1.99900116e-09 -1.99900116e-09] [ 1.99900116e-09 1.99900116e-09 1.99900116e-09] [-1.99900116e-09 -1.99900116e-09 1.99900116e-09] [-1.99900116e-09 1.99900116e-09 -1.99900116e-09] [ 1.99900116e-09 -1.99900116e-09 -1.99900116e-09] [ 1.99900116e-09 1.99900116e-09 1.99900116e-09] [-1.99900116e-09 -1.99900116e-09 1.99900116e-09] [-1.99900116e-09 1.99900116e-09 -1.99900116e-09] [ 1.99900116e-09 -1.99900116e-09 -1.99900116e-09] [ 1.99900116e-09 1.99900116e-09 1.99900116e-09] [-1.99900116e-09 -1.99900116e-09 1.99900116e-09] [-1.99900116e-09 1.99900116e-09 -1.99900116e-09] [ 1.99900116e-09 -1.99900116e-09 -1.99900116e-09]] stress = [-1.72487091e-12 -1.72487091e-12 -1.72487091e-12 -5.15227333e-32 -3.98437800e-62 -1.67292984e-62] energy per atom = -4.313394857454882 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0