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 17:00:16 -236.359242 1.8326 BFGS: 1 17:00:17 -237.883637 1.1987 BFGS: 2 17:00:17 -239.663229 0.7043 BFGS: 3 17:00:18 -239.959401 0.5446 BFGS: 4 17:00:19 -240.122453 0.5430 BFGS: 5 17:00:19 -240.312632 0.3830 BFGS: 6 17:00:20 -240.351843 0.3819 BFGS: 7 17:00:22 -240.373331 0.3872 BFGS: 8 17:00:22 -240.403519 0.4000 BFGS: 9 17:00:23 -240.448802 0.4216 BFGS: 10 17:00:24 -240.490430 0.4363 BFGS: 11 17:00:25 -240.532026 0.4436 BFGS: 12 17:00:27 -240.573549 0.4450 BFGS: 13 17:00:27 -240.615206 0.4424 BFGS: 14 17:00:29 -240.657267 0.4369 BFGS: 15 17:00:30 -240.699821 0.4294 BFGS: 16 17:00:32 -240.742802 0.4205 BFGS: 17 17:00:33 -240.786062 0.4104 BFGS: 18 17:00:35 -240.829411 0.3995 BFGS: 19 17:00:36 -240.872646 0.3878 BFGS: 20 17:00:37 -240.915557 0.3755 BFGS: 21 17:00:38 -240.957942 0.3627 BFGS: 22 17:00:39 -240.999609 0.3496 BFGS: 23 17:00:40 -241.040382 0.3361 BFGS: 24 17:00:41 -241.080102 0.3223 BFGS: 25 17:00:43 -241.118627 0.3084 BFGS: 26 17:00:44 -241.155835 0.2943 BFGS: 27 17:00:44 -241.191622 0.2802 BFGS: 28 17:00:45 -241.225899 0.2659 BFGS: 29 17:00:46 -241.258594 0.2516 BFGS: 30 17:00:48 -241.289650 0.2374 BFGS: 31 17:00:49 -241.319020 0.2231 BFGS: 32 17:00:49 -241.346668 0.2088 BFGS: 33 17:00:50 -241.372568 0.1946 BFGS: 34 17:00:51 -241.396702 0.1805 BFGS: 35 17:00:52 -241.419058 0.1664 BFGS: 36 17:00:53 -241.439630 0.1524 BFGS: 37 17:00:54 -241.458416 0.1384 BFGS: 38 17:00:55 -241.475419 0.1246 BFGS: 39 17:00:56 -241.490644 0.1109 BFGS: 40 17:00:57 -241.504101 0.0973 BFGS: 41 17:00:59 -241.515800 0.0837 BFGS: 42 17:01:00 -241.525756 0.0703 BFGS: 43 17:01:01 -241.533983 0.0571 BFGS: 44 17:01:02 -241.540497 0.0439 BFGS: 45 17:01:03 -241.545318 0.0309 BFGS: 46 17:01:04 -241.548466 0.0180 BFGS: 47 17:01:06 -241.549965 0.0052 BFGS: 48 17:01:07 -241.550111 0.0014 BFGS: 49 17:01:08 -241.550111 0.0012 BFGS: 50 17:01:09 -241.550112 0.0001 BFGS: 51 17:01:10 -241.550112 0.0000 BFGS: 52 17:01:11 -241.550112 0.0000 BFGS: 53 17:01:11 -241.550112 0.0000 BFGS: 54 17:01:12 -241.550112 0.0000 BFGS: 55 17:01:13 -241.550112 0.0000 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