element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP36_195_fgj_j Parameter names: ['a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7937', '0.25171382', '0.8348306', '0.73830109', '0.31664947', '0.91585092', '0.91632913', '0.33630538', '0.85559327'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25171382 0. 0. ] [0.8348306 0. 0.5 ] [0.73830109 0.31664947 0.91585092] [0.91632913 0.33630538 0.85559327]] spacegroup = 195 cell = [[8.7937, 0, 0], [0, 8.7937, 0], [0, 0, 8.7937]] ========================================= Step Time Energy fmax BFGS: 0 17:06:18 -219.430520 4.121155 BFGS: 1 17:06:18 -223.362149 3.100815 BFGS: 2 17:06:18 -225.749650 2.610395 BFGS: 3 17:06:18 -227.158082 1.737861 BFGS: 4 17:06:19 -228.074757 1.731264 BFGS: 5 17:06:19 -228.781350 1.750281 BFGS: 6 17:06:19 -229.326888 1.574361 BFGS: 7 17:06:19 -229.831708 1.494133 BFGS: 8 17:06:19 -230.311463 1.382345 BFGS: 9 17:06:19 -230.730496 1.239870 BFGS: 10 17:06:20 -231.079931 1.082190 BFGS: 11 17:06:20 -231.361736 0.918869 BFGS: 12 17:06:20 -231.582570 0.759616 BFGS: 13 17:06:20 -231.746197 0.615433 BFGS: 14 17:06:20 -231.865865 0.495713 BFGS: 15 17:06:20 -231.964384 0.449312 BFGS: 16 17:06:21 -232.058807 0.500332 BFGS: 17 17:06:21 -232.154068 0.494211 BFGS: 18 17:06:21 -232.247427 0.438812 BFGS: 19 17:06:21 -232.331498 0.353730 BFGS: 20 17:06:21 -232.397357 0.289178 BFGS: 21 17:06:21 -232.440709 0.297234 BFGS: 22 17:06:21 -232.486583 0.332352 BFGS: 23 17:06:22 -232.543422 0.343782 BFGS: 24 17:06:22 -232.599171 0.310735 BFGS: 25 17:06:22 -232.649041 0.246196 BFGS: 26 17:06:22 -232.689159 0.242407 BFGS: 27 17:06:22 -232.718933 0.255206 BFGS: 28 17:06:22 -232.740859 0.234931 BFGS: 29 17:06:23 -232.759576 0.198339 BFGS: 30 17:06:23 -232.778383 0.218680 BFGS: 31 17:06:23 -232.800989 0.193885 BFGS: 32 17:06:23 -232.822975 0.232233 BFGS: 33 17:06:23 -232.845205 0.277813 BFGS: 34 17:06:23 -232.863164 0.213625 BFGS: 35 17:06:23 -232.871942 0.088767 BFGS: 36 17:06:24 -232.874225 0.027505 BFGS: 37 17:06:24 -232.874594 0.011122 BFGS: 38 17:06:24 -232.874633 0.002693 BFGS: 39 17:06:24 -232.874636 0.000572 BFGS: 40 17:06:24 -232.874637 0.000166 BFGS: 41 17:06:24 -232.874637 0.000040 BFGS: 42 17:06:25 -232.874637 0.000008 BFGS: 43 17:06:25 -232.874637 0.000003 BFGS: 44 17:06:25 -232.874637 0.000001 BFGS: 45 17:06:25 -232.874637 0.000000 BFGS: 46 17:06:25 -232.874637 0.000000 BFGS: 47 17:06:25 -232.874637 0.000000 BFGS: 48 17:06:26 -232.874637 0.000000 Minimization converged after 48 steps. Maximum force component: 6.000879888198399e-09 eV/Angstrom Maximum stress component: 2.762285069985738e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.87620811e-01 4.15733176e-35 0.00000000e+00] [7.12379189e-01 0.00000000e+00 1.71308025e-35] [2.64643681e-35 2.87620811e-01 3.80292016e-35] [4.88999563e-36 7.12379189e-01 0.00000000e+00] [3.91576762e-35 4.11188624e-35 2.87620811e-01] [0.00000000e+00 8.77641584e-37 7.12379189e-01] [8.00801448e-01 7.21736539e-37 5.00000000e-01] [1.99198552e-01 3.51720001e-36 5.00000000e-01] [5.00000000e-01 8.00801448e-01 0.00000000e+00] [5.00000000e-01 1.99198552e-01 5.00579984e-37] [0.00000000e+00 5.00000000e-01 8.00801448e-01] [5.63257710e-38 5.00000000e-01 1.99198552e-01] [7.63607559e-01 2.98438646e-01 9.12034601e-01] [2.36392441e-01 7.01561354e-01 9.12034601e-01] [2.36392441e-01 2.98438646e-01 8.79653986e-02] [7.63607559e-01 7.01561354e-01 8.79653986e-02] [9.12034601e-01 7.63607559e-01 2.98438646e-01] [9.12034601e-01 2.36392441e-01 7.01561354e-01] [8.79653986e-02 2.36392441e-01 2.98438646e-01] [8.79653986e-02 7.63607559e-01 7.01561354e-01] [2.98438646e-01 9.12034601e-01 7.63607559e-01] [7.01561354e-01 9.12034601e-01 2.36392441e-01] [2.98438646e-01 8.79653986e-02 2.36392441e-01] [7.01561354e-01 8.79653986e-02 7.63607559e-01] [9.25999681e-01 3.43147114e-01 8.46020532e-01] [7.40003193e-02 6.56852886e-01 8.46020532e-01] [7.40003193e-02 3.43147114e-01 1.53979468e-01] [9.25999681e-01 6.56852886e-01 1.53979468e-01] [8.46020532e-01 9.25999681e-01 3.43147114e-01] [8.46020532e-01 7.40003193e-02 6.56852886e-01] [1.53979468e-01 7.40003193e-02 3.43147114e-01] [1.53979468e-01 9.25999681e-01 6.56852886e-01] [3.43147114e-01 8.46020532e-01 9.25999681e-01] [6.56852886e-01 8.46020532e-01 7.40003193e-02] [3.43147114e-01 1.53979468e-01 7.40003193e-02] [6.56852886e-01 1.53979468e-01 9.25999681e-01]] cellpar = Cell([9.155227446183096, 9.155227446183096, 9.155227446183096]) forces = [[-1.20320905e-09 -1.20370017e-30 6.01850084e-31] [ 1.20320905e-09 -1.20370017e-30 -6.01850084e-31] [ 1.20370017e-30 -1.20320905e-09 0.00000000e+00] [-1.20370017e-30 1.20320905e-09 0.00000000e+00] [-1.20370017e-30 6.01850084e-31 -1.20320905e-09] [-1.20370017e-30 -6.01850084e-31 1.20320905e-09] [-2.34831957e-09 0.00000000e+00 -2.40740034e-30] [ 2.34831957e-09 6.01850084e-31 -1.20370017e-30] [-2.40740034e-30 -2.34831957e-09 0.00000000e+00] [-1.20370017e-30 2.34831957e-09 6.01850084e-31] [ 0.00000000e+00 -2.40740034e-30 -2.34831957e-09] [ 6.01850084e-31 -1.20370017e-30 2.34831957e-09] [ 5.45916920e-09 3.32631934e-09 -1.54064863e-09] [-5.45916920e-09 -3.32631934e-09 -1.54064863e-09] [-5.45916920e-09 3.32631934e-09 1.54064863e-09] [ 5.45916920e-09 -3.32631934e-09 1.54064863e-09] [-1.54064863e-09 5.45916920e-09 3.32631934e-09] [-1.54064863e-09 -5.45916920e-09 -3.32631934e-09] [ 1.54064863e-09 -5.45916920e-09 3.32631934e-09] [ 1.54064863e-09 5.45916920e-09 -3.32631934e-09] [ 3.32631934e-09 -1.54064863e-09 5.45916920e-09] [-3.32631934e-09 -1.54064863e-09 -5.45916920e-09] [ 3.32631934e-09 1.54064863e-09 -5.45916920e-09] [-3.32631934e-09 1.54064863e-09 5.45916920e-09] [-2.69134309e-09 2.36746201e-11 6.00087989e-09] [ 2.69134309e-09 -2.36746201e-11 6.00087989e-09] [ 2.69134309e-09 2.36746201e-11 -6.00087989e-09] [-2.69134309e-09 -2.36746201e-11 -6.00087989e-09] [ 6.00087989e-09 -2.69134309e-09 2.36746201e-11] [ 6.00087989e-09 2.69134309e-09 -2.36746201e-11] [-6.00087989e-09 2.69134309e-09 2.36746201e-11] [-6.00087989e-09 -2.69134309e-09 -2.36746201e-11] [ 2.36746201e-11 6.00087989e-09 -2.69134309e-09] [-2.36746201e-11 6.00087989e-09 2.69134309e-09] [ 2.36746201e-11 -6.00087989e-09 2.69134309e-09] [-2.36746201e-11 -6.00087989e-09 -2.69134309e-09]] stress = [-2.76228507e-13 -2.76228507e-13 -2.76228507e-13 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.468739907284039 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0