element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR18_166_def_h Parameter names: ['a', 'c/a', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.494826', '0.34911994', '0.17719566', '0.80624867', '0.18497582'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0.5 ] [0.5 0. 0. ] [0.17719566 0. 0. ] [0.54042428 0.45957572 0.26582439]] spacegroup = 166 cell = [[14.4948, 0, 0], [-7.2474, 12.552865022775, 0], [0, 0, 5.0604]] ========================================= Step Time Energy fmax BFGS: 0 15:40:31 -77.382532 0.483402 BFGS: 1 15:40:31 -77.438377 0.405882 BFGS: 2 15:40:31 -77.566306 0.145921 BFGS: 3 15:40:32 -77.571200 0.110091 BFGS: 4 15:40:32 -77.579748 0.082785 BFGS: 5 15:40:33 -77.582888 0.083552 BFGS: 6 15:40:33 -77.583893 0.086897 BFGS: 7 15:40:34 -77.584730 0.089659 BFGS: 8 15:40:35 -77.586138 0.091802 BFGS: 9 15:40:35 -77.587903 0.090713 BFGS: 10 15:40:35 -77.589145 0.085835 BFGS: 11 15:40:36 -77.589675 0.081283 BFGS: 12 15:40:36 -77.590032 0.078159 BFGS: 13 15:40:36 -77.590738 0.073565 BFGS: 14 15:40:36 -77.592432 0.065120 BFGS: 15 15:40:37 -77.595248 0.059705 BFGS: 16 15:40:37 -77.598179 0.067660 BFGS: 17 15:40:38 -77.601230 0.069716 BFGS: 18 15:40:39 -77.604291 0.067700 BFGS: 19 15:40:40 -77.607244 0.063152 BFGS: 20 15:40:40 -77.610000 0.057013 BFGS: 21 15:40:41 -77.612460 0.049494 BFGS: 22 15:40:42 -77.614562 0.040993 BFGS: 23 15:40:42 -77.616258 0.031802 BFGS: 24 15:40:43 -77.617517 0.022133 BFGS: 25 15:40:43 -77.618320 0.016977 BFGS: 26 15:40:43 -77.618659 0.018367 BFGS: 27 15:40:43 -77.618681 0.018542 BFGS: 28 15:40:43 -77.618702 0.018520 BFGS: 29 15:40:43 -77.618783 0.018131 BFGS: 30 15:40:43 -77.618947 0.017006 BFGS: 31 15:40:43 -77.619328 0.017669 BFGS: 32 15:40:43 -77.619984 0.023290 BFGS: 33 15:40:43 -77.620755 0.021065 BFGS: 34 15:40:43 -77.621193 0.010312 BFGS: 35 15:40:43 -77.621287 0.002320 BFGS: 36 15:40:43 -77.621295 0.000371 BFGS: 37 15:40:43 -77.621296 0.000167 BFGS: 38 15:40:43 -77.621296 0.000036 BFGS: 39 15:40:44 -77.621296 0.000007 BFGS: 40 15:40:44 -77.621296 0.000001 BFGS: 41 15:40:44 -77.621296 0.000000 BFGS: 42 15:40:44 -77.621296 0.000000 Minimization converged after 42 steps. Maximum force component: 4.225038640960023e-09 eV/Angstrom Maximum stress component: 5.4155725088023705e-11 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 5.00000000e-01 4.38788643e-17] [5.00000000e-01 5.00000000e-01 4.38788643e-17] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [1.77115583e-01 2.46725969e-32 0.00000000e+00] [1.00000000e+00 1.77115583e-01 0.00000000e+00] [8.22884417e-01 8.22884417e-01 4.38788643e-17] [8.43782250e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 5.10448916e-01 3.33333333e-01] [4.89551084e-01 1.56217750e-01 3.33333333e-01] [5.10448916e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 8.43782250e-01 6.66666667e-01] [1.56217750e-01 4.89551084e-01 6.66666667e-01] [8.22884417e-01 0.00000000e+00 9.85685551e-33] [1.00000000e+00 8.22884417e-01 4.38788643e-17] [1.77115583e-01 1.77115583e-01 0.00000000e+00] [4.89551084e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 1.56217750e-01 3.33333333e-01] [8.43782250e-01 5.10448916e-01 3.33333333e-01] [1.56217750e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 4.89551084e-01 6.66666667e-01] [5.10448916e-01 8.43782250e-01 6.66666667e-01] [5.40911067e-01 4.59088933e-01 2.77894681e-01] [5.40911067e-01 8.18221334e-02 2.77894681e-01] [9.18177867e-01 4.59088933e-01 2.77894681e-01] [4.59088933e-01 5.40911067e-01 7.22105319e-01] [8.18221334e-02 5.40911067e-01 7.22105319e-01] [4.59088933e-01 9.18177867e-01 7.22105319e-01] [2.07577733e-01 7.92422267e-01 6.11228014e-01] [2.07577733e-01 4.15155467e-01 6.11228014e-01] [5.84844533e-01 7.92422267e-01 6.11228014e-01] [1.25755600e-01 8.74244400e-01 5.54386522e-02] [7.48488800e-01 8.74244400e-01 5.54386522e-02] [1.25755600e-01 2.51511200e-01 5.54386522e-02] [8.74244400e-01 1.25755600e-01 9.44561348e-01] [8.74244400e-01 7.48488800e-01 9.44561348e-01] [2.51511200e-01 1.25755600e-01 9.44561348e-01] [7.92422267e-01 2.07577733e-01 3.88771986e-01] [4.15155467e-01 2.07577733e-01 3.88771986e-01] [7.92422267e-01 5.84844533e-01 3.88771986e-01]] cellpar = Cell([[14.511786058624866, -1.2379816799113226e-17, 5.624993986400196e-19], [-7.255893029312433, 12.567575381053986, 6.000332445029255e-19], [1.9591530635101793e-19, 1.7959473700477032e-16, 5.138754187775811]]) forces = [[-1.58996954e-30 -2.75390803e-31 -6.75627047e-31] [ 1.19247715e-31 -2.06543102e-31 -1.12604508e-31] [-1.27197563e-30 1.68268023e-47 4.50418031e-31] [-9.14232485e-31 2.47851722e-30 2.25209016e-31] [-2.50420203e-30 1.85888792e-30 1.12604508e-30] [ 1.58996954e-30 -5.50781605e-31 -1.12604508e-30] [-1.58996954e-30 -2.75390803e-31 -6.75627047e-31] [ 7.94984770e-32 -1.37695401e-31 -6.57420512e-51] [-1.27197563e-30 1.68268023e-47 4.50418031e-31] [-7.94984770e-32 1.37695401e-31 5.63022539e-32] [ 3.97492385e-32 6.88477006e-32 -1.40755635e-31] [-1.78871573e-31 -1.81511902e-48 -5.63022539e-32] [-7.94984770e-32 -6.88477006e-32 3.94115777e-31] [-3.57743146e-31 6.88477006e-32 3.16700178e-31] [-1.19247715e-31 4.03715276e-48 1.12604508e-31] [-7.94984770e-32 1.37695401e-31 5.63022539e-32] [ 3.97492385e-32 6.88477006e-32 -1.68906762e-31] [-1.58996954e-31 -1.83207380e-48 -5.63022539e-32] [ 1.50197787e-09 -1.28131788e-27 5.82612251e-29] [-7.50988936e-10 1.30075099e-09 6.21882256e-29] [-7.50988936e-10 -1.30075099e-09 -1.20294620e-28] [ 1.50197787e-09 -1.28021631e-27 5.81063939e-29] [-7.50988936e-10 1.30075099e-09 6.20474700e-29] [-7.50988936e-10 -1.30075099e-09 -1.20322771e-28] [ 1.50197787e-09 -1.28104249e-27 5.82189984e-29] [-7.50988936e-10 1.30075099e-09 6.22163767e-29] [-7.50988936e-10 -1.30075099e-09 -1.20294620e-28] [-1.50197787e-09 1.28104249e-27 -5.82260362e-29] [ 7.50988936e-10 -1.30075099e-09 -6.21037722e-29] [ 7.50988936e-10 1.30075099e-09 1.20379073e-28] [-1.50197787e-09 1.28131788e-27 -5.81055142e-29] [ 7.50988936e-10 -1.30075099e-09 -6.21741500e-29] [ 7.50988936e-10 1.30075099e-09 1.20210166e-28] [-1.50197787e-09 1.28104249e-27 -5.82753007e-29] [ 7.50988936e-10 -1.30075099e-09 -6.21037722e-29] [ 7.50988936e-10 1.30075099e-09 1.20350922e-28] [-3.65899080e-09 2.11251932e-09 1.23877045e-09] [ 3.66652862e-26 -4.22503864e-09 1.23877045e-09] [ 3.65899080e-09 2.11251932e-09 1.23877045e-09] [ 3.65899080e-09 -2.11251932e-09 -1.23877045e-09] [-3.65899080e-09 -2.11251932e-09 -1.23877045e-09] [ 1.99281682e-24 4.22503864e-09 -1.23877045e-09] [-3.65899080e-09 2.11251932e-09 1.23877045e-09] [-1.20410563e-24 -4.22503864e-09 1.23877045e-09] [ 3.65899080e-09 2.11251932e-09 1.23877045e-09] [ 3.65899080e-09 -2.11251932e-09 -1.23877045e-09] [-3.65899080e-09 -2.11251932e-09 -1.23877045e-09] [-4.50255592e-25 4.22503864e-09 -1.23877045e-09] [-3.65899080e-09 2.11251932e-09 1.23877045e-09] [ 3.66652862e-26 -4.22503864e-09 1.23877045e-09] [ 3.65899080e-09 2.11251932e-09 1.23877045e-09] [ 3.65899080e-09 -2.11251932e-09 -1.23877045e-09] [-3.65899080e-09 -2.11251932e-09 -1.23877045e-09] [-3.66652862e-26 4.22503864e-09 -1.23877045e-09]] stress = [-3.91184751e-11 -3.91184751e-11 5.41557251e-11 1.76511892e-27 1.38566821e-28 -5.89917499e-27] energy per atom = -1.4374314120790204 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0