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 11:15:06 -376.256387 0.5808 BFGS: 1 11:15:06 -376.486135 0.5272 BFGS: 2 11:15:07 -377.363883 0.3156 BFGS: 3 11:15:07 -377.555617 0.5128 BFGS: 4 11:15:07 -377.681660 0.5466 BFGS: 5 11:15:07 -378.148451 0.5459 BFGS: 6 11:15:08 -378.573543 0.4659 BFGS: 7 11:15:08 -378.926411 0.3376 BFGS: 8 11:15:09 -379.183824 0.2686 BFGS: 9 11:15:09 -379.334789 0.2384 BFGS: 10 11:15:09 -379.389059 0.1992 BFGS: 11 11:15:09 -379.460130 0.1266 BFGS: 12 11:15:10 -379.500405 0.1034 BFGS: 13 11:15:10 -379.519682 0.0476 BFGS: 14 11:15:10 -379.525938 0.0246 BFGS: 15 11:15:10 -379.526995 0.0201 BFGS: 16 11:15:11 -379.527396 0.0174 BFGS: 17 11:15:11 -379.527977 0.0124 BFGS: 18 11:15:11 -379.528544 0.0063 BFGS: 19 11:15:11 -379.528810 0.0049 BFGS: 20 11:15:11 -379.528853 0.0058 BFGS: 21 11:15:11 -379.528857 0.0060 BFGS: 22 11:15:11 -379.528860 0.0061 BFGS: 23 11:15:11 -379.528870 0.0061 BFGS: 24 11:15:11 -379.528892 0.0059 BFGS: 25 11:15:11 -379.528941 0.0052 BFGS: 26 11:15:11 -379.529022 0.0036 BFGS: 27 11:15:11 -379.529105 0.0027 BFGS: 28 11:15:12 -379.529142 0.0010 BFGS: 29 11:15:12 -379.529147 0.0001 BFGS: 30 11:15:12 -379.529147 0.0000 BFGS: 31 11:15:12 -379.529147 0.0000 BFGS: 32 11:15:13 -379.529147 0.0000 BFGS: 33 11:15:13 -379.529147 0.0000 Minimization converged after 33 steps. Maximum force component: 7.112016795074681e-10 eV/Angstrom Maximum stress component: 7.88970677509192e-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 1.03311403e-55 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 1.03311403e-55 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 1.18121311e-36] [7.50000000e-01 7.38062295e-01 0.00000000e+00] [2.50000000e-01 2.38062295e-01 5.00000000e-01] [7.50000000e-01 2.61937705e-01 5.00000000e-01] [2.99412946e-34 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 1.12147571e-33 7.50000000e-01] [2.61937705e-01 1.11880583e-33 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 7.40420818e-37] [2.50000000e-01 2.61937705e-01 0.00000000e+00] [7.50000000e-01 7.61937705e-01 5.00000000e-01] [2.50000000e-01 7.38062295e-01 5.00000000e-01] [0.00000000e+00 7.50000000e-01 2.38062295e-01] [6.24918758e-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, 1.8268441881263034e-39, 0.0], [-1.7885684358087916e-37, 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] [ 6.66384880e-10 5.25504879e-31 3.40605014e-32] [-6.66384880e-10 1.55705149e-31 -3.89262874e-32] [-6.66384880e-10 -2.72484012e-31 6.81210029e-32] [ 6.66384880e-10 2.33557724e-31 -1.94631437e-32] [-9.73157184e-33 6.66384880e-10 -3.64933944e-33] [-1.94631437e-32 -6.66384880e-10 -2.33557724e-31] [ 1.25801818e-47 -6.66384880e-10 -2.22001483e-31] [-7.78525747e-32 6.66384880e-10 -7.78525747e-32] [-3.89262874e-32 -7.50586437e-72 6.66384880e-10] [ 1.07047290e-31 -3.89262874e-32 -6.66384880e-10] [-2.53020868e-31 8.75841466e-32 -6.66384880e-10] [-7.78525747e-32 -7.29867888e-32 6.66384880e-10] [-6.66384880e-10 3.89262874e-31 3.89262874e-32] [ 6.66384880e-10 -1.55705149e-31 -3.89262874e-32] [ 6.66384880e-10 5.83894310e-31 2.91947155e-32] [-6.66384880e-10 -2.33557724e-31 2.34165947e-32] [-3.89262874e-32 -6.66384880e-10 -2.33557724e-31] [-7.29867888e-32 6.66384880e-10 -1.55705149e-31] [ 7.78525747e-32 6.66384880e-10 3.11410299e-31] [ 7.78525747e-32 -6.66384880e-10 -1.55705149e-31] [-2.33557724e-31 -1.94631437e-32 -6.66384880e-10] [-1.75168293e-31 -7.78525747e-32 6.66384880e-10] [ 3.11410299e-31 9.73157184e-32 6.66384880e-10] [-1.94631437e-31 3.89262874e-32 -6.66384880e-10] [-6.56891632e-11 -1.42025009e-10 -7.11201680e-10] [ 6.56891632e-11 1.42025009e-10 -7.11201680e-10] [ 6.56891632e-11 -1.42025009e-10 7.11201680e-10] [-6.56891632e-11 1.42025009e-10 7.11201680e-10] [-7.11201680e-10 -6.56891632e-11 -1.42025009e-10] [-7.11201680e-10 6.56891632e-11 1.42025009e-10] [ 7.11201680e-10 6.56891632e-11 -1.42025009e-10] [ 7.11201680e-10 -6.56891632e-11 1.42025009e-10] [-1.42025009e-10 -7.11201680e-10 -6.56891632e-11] [ 1.42025009e-10 -7.11201680e-10 6.56891632e-11] [-1.42025009e-10 7.11201680e-10 6.56891632e-11] [ 1.42025009e-10 7.11201680e-10 -6.56891632e-11] [-6.56891632e-11 -1.42025009e-10 -7.11201680e-10] [ 6.56891632e-11 1.42025009e-10 -7.11201680e-10] [ 6.56891632e-11 -1.42025009e-10 7.11201680e-10] [-6.56891632e-11 1.42025009e-10 7.11201680e-10] [-7.11201680e-10 -6.56891632e-11 -1.42025009e-10] [-7.11201680e-10 6.56891632e-11 1.42025009e-10] [ 7.11201680e-10 6.56891632e-11 -1.42025009e-10] [ 7.11201680e-10 -6.56891632e-11 1.42025009e-10] [-1.42025009e-10 -7.11201680e-10 -6.56891632e-11] [ 1.42025009e-10 -7.11201680e-10 6.56891632e-11] [-1.42025009e-10 7.11201680e-10 6.56891632e-11] [ 1.42025009e-10 7.11201680e-10 -6.56891632e-11] [ 6.56891632e-11 1.42025009e-10 7.11201680e-10] [-6.56891632e-11 -1.42025009e-10 7.11201680e-10] [-6.56891632e-11 1.42025009e-10 -7.11201680e-10] [ 6.56891632e-11 -1.42025009e-10 -7.11201680e-10] [ 7.11201680e-10 6.56891632e-11 1.42025009e-10] [ 7.11201680e-10 -6.56891632e-11 -1.42025009e-10] [-7.11201680e-10 -6.56891632e-11 1.42025009e-10] [-7.11201680e-10 6.56891632e-11 -1.42025009e-10] [ 1.42025009e-10 7.11201680e-10 6.56891632e-11] [-1.42025009e-10 7.11201680e-10 -6.56891632e-11] [ 1.42025009e-10 -7.11201680e-10 -6.56891632e-11] [-1.42025009e-10 -7.11201680e-10 6.56891632e-11] [ 6.56891632e-11 1.42025009e-10 7.11201680e-10] [-6.56891632e-11 -1.42025009e-10 7.11201680e-10] [-6.56891632e-11 1.42025009e-10 -7.11201680e-10] [ 6.56891632e-11 -1.42025009e-10 -7.11201680e-10] [ 7.11201680e-10 6.56891632e-11 1.42025009e-10] [ 7.11201680e-10 -6.56891632e-11 -1.42025009e-10] [-7.11201680e-10 -6.56891632e-11 1.42025009e-10] [-7.11201680e-10 6.56891632e-11 -1.42025009e-10] [ 1.42025009e-10 7.11201680e-10 6.56891632e-11] [-1.42025009e-10 7.11201680e-10 -6.56891632e-11] [ 1.42025009e-10 -7.11201680e-10 -6.56891632e-11] [-1.42025009e-10 -7.11201680e-10 6.56891632e-11]] stress = [-7.88970678e-12 -7.88970678e-12 -7.88970678e-12 0.00000000e+00 0.00000000e+00 -7.32371825e-34] energy per atom = -4.744114342011025 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0