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 20:01:56 -219.430520 4.1212 BFGS: 1 20:01:56 -223.362149 3.1008 BFGS: 2 20:01:56 -225.749650 2.6104 BFGS: 3 20:01:56 -227.158082 1.7379 BFGS: 4 20:01:56 -228.074757 1.7313 BFGS: 5 20:01:56 -228.781350 1.7503 BFGS: 6 20:01:56 -229.326888 1.5744 BFGS: 7 20:01:56 -229.831708 1.4941 BFGS: 8 20:01:56 -230.311463 1.3823 BFGS: 9 20:01:56 -230.730496 1.2399 BFGS: 10 20:01:56 -231.079931 1.0822 BFGS: 11 20:01:56 -231.361736 0.9189 BFGS: 12 20:01:56 -231.582570 0.7596 BFGS: 13 20:01:56 -231.746197 0.6154 BFGS: 14 20:01:56 -231.865865 0.4957 BFGS: 15 20:01:56 -231.964384 0.4493 BFGS: 16 20:01:56 -232.058807 0.5003 BFGS: 17 20:01:56 -232.154068 0.4942 BFGS: 18 20:01:56 -232.247427 0.4388 BFGS: 19 20:01:56 -232.331498 0.3537 BFGS: 20 20:01:56 -232.397357 0.2892 BFGS: 21 20:01:56 -232.440709 0.2972 BFGS: 22 20:01:56 -232.486583 0.3324 BFGS: 23 20:01:56 -232.543422 0.3438 BFGS: 24 20:01:56 -232.599171 0.3107 BFGS: 25 20:01:56 -232.649041 0.2462 BFGS: 26 20:01:56 -232.689159 0.2424 BFGS: 27 20:01:56 -232.718933 0.2552 BFGS: 28 20:01:56 -232.740859 0.2349 BFGS: 29 20:01:56 -232.759576 0.1983 BFGS: 30 20:01:56 -232.778383 0.2187 BFGS: 31 20:01:56 -232.800989 0.1939 BFGS: 32 20:01:56 -232.822975 0.2322 BFGS: 33 20:01:56 -232.845205 0.2778 BFGS: 34 20:01:56 -232.863164 0.2136 BFGS: 35 20:01:56 -232.871942 0.0888 BFGS: 36 20:01:56 -232.874225 0.0275 BFGS: 37 20:01:56 -232.874594 0.0111 BFGS: 38 20:01:56 -232.874633 0.0027 BFGS: 39 20:01:56 -232.874636 0.0006 BFGS: 40 20:01:56 -232.874637 0.0002 BFGS: 41 20:01:56 -232.874637 0.0000 BFGS: 42 20:01:56 -232.874637 0.0000 BFGS: 43 20:01:56 -232.874637 0.0000 BFGS: 44 20:01:56 -232.874637 0.0000 BFGS: 45 20:01:56 -232.874637 0.0000 BFGS: 46 20:01:56 -232.874637 0.0000 BFGS: 47 20:01:56 -232.874637 0.0000 BFGS: 48 20:01:56 -232.874637 0.0000 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