element(s): ['Fe', 'O'] AFLOW prototype label: A2B3_cI80_206_ad_e Parameter names: ['a', 'x2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4331', '0.78839716', '0.86755379', '0.41038984', '0.36302195'] model name: Tersoff_LAMMPS_ByggmastarNagelAlbe_2019_FeO__MO_608695023236_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.78839716 0. 0.25 ] [0.36755379 0.91038984 0.86302195]] spacegroup = 206 cell = [[9.4331, 0, 0], [0, 9.4331, 0], [0, 0, 9.4331]] ========================================= Step Time Energy fmax BFGS: 0 16:21:36 -376.256387 0.5808 BFGS: 1 16:21:36 -376.486135 0.5272 BFGS: 2 16:21:36 -377.363883 0.3156 BFGS: 3 16:21:36 -377.555617 0.5128 BFGS: 4 16:21:36 -377.681660 0.5466 BFGS: 5 16:21:36 -378.148451 0.5459 BFGS: 6 16:21:36 -378.573543 0.4659 BFGS: 7 16:21:36 -378.926411 0.3376 BFGS: 8 16:21:36 -379.183824 0.2686 BFGS: 9 16:21:36 -379.334789 0.2384 BFGS: 10 16:21:36 -379.389059 0.1992 BFGS: 11 16:21:36 -379.460130 0.1266 BFGS: 12 16:21:36 -379.500405 0.1034 BFGS: 13 16:21:36 -379.519682 0.0476 BFGS: 14 16:21:37 -379.525938 0.0246 BFGS: 15 16:21:37 -379.526995 0.0201 BFGS: 16 16:21:37 -379.527396 0.0174 BFGS: 17 16:21:37 -379.527977 0.0124 BFGS: 18 16:21:37 -379.528544 0.0063 BFGS: 19 16:21:37 -379.528810 0.0049 BFGS: 20 16:21:37 -379.528853 0.0058 BFGS: 21 16:21:37 -379.528857 0.0060 BFGS: 22 16:21:37 -379.528860 0.0061 BFGS: 23 16:21:37 -379.528870 0.0061 BFGS: 24 16:21:37 -379.528892 0.0059 BFGS: 25 16:21:37 -379.528941 0.0052 BFGS: 26 16:21:37 -379.529022 0.0036 BFGS: 27 16:21:37 -379.529105 0.0027 BFGS: 28 16:21:37 -379.529142 0.0010 BFGS: 29 16:21:37 -379.529147 0.0001 BFGS: 30 16:21:37 -379.529147 0.0000 BFGS: 31 16:21:37 -379.529147 0.0000 BFGS: 32 16:21:37 -379.529147 0.0000 BFGS: 33 16:21:37 -379.529147 0.0000 Minimization converged after 33 steps. Maximum force component: 7.112015652325592e-10 eV/Angstrom Maximum stress component: 7.88970000821885e-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', '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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 4.40795320e-54 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 4.40795320e-54 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [7.61937705e-01 0.00000000e+00 2.50000000e-01] [7.38062295e-01 0.00000000e+00 7.50000000e-01] [2.38062295e-01 5.00000000e-01 2.50000000e-01] [2.61937705e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 7.61937705e-01 0.00000000e+00] [7.50000000e-01 7.38062295e-01 1.37557327e-36] [2.50000000e-01 2.38062295e-01 5.00000000e-01] [7.50000000e-01 2.61937705e-01 5.00000000e-01] [0.00000000e+00 2.50000000e-01 7.61937705e-01] [0.00000000e+00 7.50000000e-01 7.38062295e-01] [5.00000000e-01 2.50000000e-01 2.38062295e-01] [5.00000000e-01 7.50000000e-01 2.61937705e-01] [2.38062295e-01 7.03374859e-34 7.50000000e-01] [2.61937705e-01 7.09585194e-34 2.50000000e-01] [7.61937705e-01 5.00000000e-01 7.50000000e-01] [7.38062295e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 2.38062295e-01 0.00000000e+00] [2.50000000e-01 2.61937705e-01 2.71699291e-38] [7.50000000e-01 7.61937705e-01 5.00000000e-01] [2.50000000e-01 7.38062295e-01 5.00000000e-01] [3.62696026e-34 7.50000000e-01 2.38062295e-01] [2.26267833e-34 2.50000000e-01 2.61937705e-01] [5.00000000e-01 7.50000000e-01 7.61937705e-01] [5.00000000e-01 2.50000000e-01 7.38062295e-01] [3.76576634e-01 8.84421862e-01 8.66776096e-01] [1.23423366e-01 1.15578138e-01 3.66776096e-01] [6.23423366e-01 3.84421862e-01 6.33223904e-01] [8.76576634e-01 6.15578138e-01 1.33223904e-01] [8.66776096e-01 3.76576634e-01 8.84421862e-01] [3.66776096e-01 1.23423366e-01 1.15578138e-01] [6.33223904e-01 6.23423366e-01 3.84421862e-01] [1.33223904e-01 8.76576634e-01 6.15578138e-01] [8.84421862e-01 8.66776096e-01 3.76576634e-01] [1.15578138e-01 3.66776096e-01 1.23423366e-01] [3.84421862e-01 6.33223904e-01 6.23423366e-01] [6.15578138e-01 1.33223904e-01 8.76576634e-01] [8.76576634e-01 3.84421862e-01 3.66776096e-01] [6.23423366e-01 6.15578138e-01 8.66776096e-01] [1.23423366e-01 8.84421862e-01 1.33223904e-01] [3.76576634e-01 1.15578138e-01 6.33223904e-01] [3.66776096e-01 8.76576634e-01 3.84421862e-01] [8.66776096e-01 6.23423366e-01 6.15578138e-01] [1.33223904e-01 1.23423366e-01 8.84421862e-01] [6.33223904e-01 3.76576634e-01 1.15578138e-01] [3.84421862e-01 3.66776096e-01 8.76576634e-01] [6.15578138e-01 8.66776096e-01 6.23423366e-01] [8.84421862e-01 1.33223904e-01 1.23423366e-01] [1.15578138e-01 6.33223904e-01 3.76576634e-01] [6.23423366e-01 1.15578138e-01 1.33223904e-01] [8.76576634e-01 8.84421862e-01 6.33223904e-01] [3.76576634e-01 6.15578138e-01 3.66776096e-01] [1.23423366e-01 3.84421862e-01 8.66776096e-01] [1.33223904e-01 6.23423366e-01 1.15578138e-01] [6.33223904e-01 8.76576634e-01 8.84421862e-01] [3.66776096e-01 3.76576634e-01 6.15578138e-01] [8.66776096e-01 1.23423366e-01 3.84421862e-01] [1.15578138e-01 1.33223904e-01 6.23423366e-01] [8.84421862e-01 6.33223904e-01 8.76576634e-01] [6.15578138e-01 3.66776096e-01 3.76576634e-01] [3.84421862e-01 8.66776096e-01 1.23423366e-01] [1.23423366e-01 6.15578138e-01 6.33223904e-01] [3.76576634e-01 3.84421862e-01 1.33223904e-01] [8.76576634e-01 1.15578138e-01 8.66776096e-01] [6.23423366e-01 8.84421862e-01 3.66776096e-01] [6.33223904e-01 1.23423366e-01 6.15578138e-01] [1.33223904e-01 3.76576634e-01 3.84421862e-01] [8.66776096e-01 8.76576634e-01 1.15578138e-01] [3.66776096e-01 6.23423366e-01 8.84421862e-01] [6.15578138e-01 6.33223904e-01 1.23423366e-01] [3.84421862e-01 1.33223904e-01 3.76576634e-01] [1.15578138e-01 8.66776096e-01 8.76576634e-01] [8.84421862e-01 3.66776096e-01 6.23423366e-01]] cellpar = Cell([[9.474226856100335, 3.896181209637361e-37, 0.0], [-1.206615745530117e-36, 9.474226856100335, 0.0], [0.0, 0.0, 9.474226856100335]]) 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] [ 6.66387970e-10 -7.78525747e-32 3.89262874e-32] [-6.66387970e-10 -2.14094581e-31 7.78525747e-32] [-6.66387970e-10 -2.14094581e-31 4.86578592e-33] [ 6.66387970e-10 3.11410299e-31 -5.83894310e-32] [-4.86578592e-33 6.66387970e-10 -1.94631437e-32] [ 9.73157184e-33 -6.66387970e-10 1.36242006e-31] [-3.89262874e-32 -6.66387970e-10 2.67618226e-32] [-3.89262874e-32 6.66387970e-10 3.30873443e-31] [ 0.00000000e+00 0.00000000e+00 6.66387970e-10] [ 1.31376220e-31 5.40271588e-69 -6.66387970e-10] [-9.73157184e-33 2.67618226e-32 -6.66387970e-10] [ 2.82215583e-31 -5.83894310e-32 6.66387970e-10] [-6.66387970e-10 7.78525747e-32 1.94631437e-32] [ 6.66387970e-10 1.55705149e-31 -1.94631437e-32] [ 6.66387970e-10 -1.94631437e-31 -4.37920733e-32] [-6.66387970e-10 2.33557724e-31 0.00000000e+00] [ 1.94631437e-32 -6.66387970e-10 -3.11410299e-31] [-3.89262874e-32 6.66387970e-10 -1.55705149e-31] [-3.89262874e-32 6.66387970e-10 -1.55705149e-31] [ 3.89262874e-32 -6.66387970e-10 2.33557724e-31] [-3.11410299e-31 1.94631437e-32 -6.66387970e-10] [-1.16778862e-31 -3.89262874e-32 6.66387970e-10] [-1.55705149e-31 -9.73157184e-33 6.66387970e-10] [ 1.94631437e-31 1.94631437e-32 -6.66387970e-10] [-6.56885378e-11 -1.42026555e-10 -7.11201565e-10] [ 6.56885378e-11 1.42026555e-10 -7.11201565e-10] [ 6.56885378e-11 -1.42026555e-10 7.11201565e-10] [-6.56885378e-11 1.42026555e-10 7.11201565e-10] [-7.11201565e-10 -6.56885378e-11 -1.42026555e-10] [-7.11201565e-10 6.56885378e-11 1.42026555e-10] [ 7.11201565e-10 6.56885378e-11 -1.42026555e-10] [ 7.11201565e-10 -6.56885378e-11 1.42026555e-10] [-1.42026555e-10 -7.11201565e-10 -6.56885378e-11] [ 1.42026555e-10 -7.11201565e-10 6.56885378e-11] [-1.42026555e-10 7.11201565e-10 6.56885378e-11] [ 1.42026555e-10 7.11201565e-10 -6.56885378e-11] [-6.56885378e-11 -1.42026555e-10 -7.11201565e-10] [ 6.56885378e-11 1.42026555e-10 -7.11201565e-10] [ 6.56885378e-11 -1.42026555e-10 7.11201565e-10] [-6.56885378e-11 1.42026555e-10 7.11201565e-10] [-7.11201565e-10 -6.56885378e-11 -1.42026555e-10] [-7.11201565e-10 6.56885378e-11 1.42026555e-10] [ 7.11201565e-10 6.56885378e-11 -1.42026555e-10] [ 7.11201565e-10 -6.56885378e-11 1.42026555e-10] [-1.42026555e-10 -7.11201565e-10 -6.56885378e-11] [ 1.42026555e-10 -7.11201565e-10 6.56885378e-11] [-1.42026555e-10 7.11201565e-10 6.56885378e-11] [ 1.42026555e-10 7.11201565e-10 -6.56885378e-11] [ 6.56885378e-11 1.42026555e-10 7.11201565e-10] [-6.56885378e-11 -1.42026555e-10 7.11201565e-10] [-6.56885378e-11 1.42026555e-10 -7.11201565e-10] [ 6.56885378e-11 -1.42026555e-10 -7.11201565e-10] [ 7.11201565e-10 6.56885378e-11 1.42026555e-10] [ 7.11201565e-10 -6.56885378e-11 -1.42026555e-10] [-7.11201565e-10 -6.56885378e-11 1.42026555e-10] [-7.11201565e-10 6.56885378e-11 -1.42026555e-10] [ 1.42026555e-10 7.11201565e-10 6.56885378e-11] [-1.42026555e-10 7.11201565e-10 -6.56885378e-11] [ 1.42026555e-10 -7.11201565e-10 -6.56885378e-11] [-1.42026555e-10 -7.11201565e-10 6.56885378e-11] [ 6.56885378e-11 1.42026555e-10 7.11201565e-10] [-6.56885378e-11 -1.42026555e-10 7.11201565e-10] [-6.56885378e-11 1.42026555e-10 -7.11201565e-10] [ 6.56885378e-11 -1.42026555e-10 -7.11201565e-10] [ 7.11201565e-10 6.56885378e-11 1.42026555e-10] [ 7.11201565e-10 -6.56885378e-11 -1.42026555e-10] [-7.11201565e-10 -6.56885378e-11 1.42026555e-10] [-7.11201565e-10 6.56885378e-11 -1.42026555e-10] [ 1.42026555e-10 7.11201565e-10 6.56885378e-11] [-1.42026555e-10 7.11201565e-10 -6.56885378e-11] [ 1.42026555e-10 -7.11201565e-10 -6.56885378e-11] [-1.42026555e-10 -7.11201565e-10 6.56885378e-11]] stress = [-7.88970001e-12 -7.88970001e-12 -7.88970001e-12 0.00000000e+00 0.00000000e+00 -3.66185913e-34] energy per atom = -4.7441143420110246 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0