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 09:23:18 -77.382532 0.483402 BFGS: 1 09:23:18 -77.438377 0.405882 BFGS: 2 09:23:19 -77.566306 0.145921 BFGS: 3 09:23:20 -77.571200 0.110091 BFGS: 4 09:23:21 -77.579748 0.082785 BFGS: 5 09:23:21 -77.582888 0.083552 BFGS: 6 09:23:21 -77.583893 0.086897 BFGS: 7 09:23:21 -77.584730 0.089659 BFGS: 8 09:23:21 -77.586138 0.091802 BFGS: 9 09:23:22 -77.587903 0.090713 BFGS: 10 09:23:22 -77.589145 0.085835 BFGS: 11 09:23:22 -77.589675 0.081283 BFGS: 12 09:23:22 -77.590032 0.078159 BFGS: 13 09:23:22 -77.590738 0.073565 BFGS: 14 09:23:22 -77.592432 0.065120 BFGS: 15 09:23:22 -77.595248 0.059705 BFGS: 16 09:23:22 -77.598179 0.067660 BFGS: 17 09:23:22 -77.601230 0.069716 BFGS: 18 09:23:23 -77.604291 0.067700 BFGS: 19 09:23:23 -77.607244 0.063152 BFGS: 20 09:23:23 -77.610000 0.057013 BFGS: 21 09:23:23 -77.612460 0.049494 BFGS: 22 09:23:23 -77.614562 0.040993 BFGS: 23 09:23:23 -77.616258 0.031802 BFGS: 24 09:23:23 -77.617517 0.022133 BFGS: 25 09:23:23 -77.618320 0.016977 BFGS: 26 09:23:23 -77.618659 0.018367 BFGS: 27 09:23:24 -77.618681 0.018542 BFGS: 28 09:23:24 -77.618702 0.018520 BFGS: 29 09:23:24 -77.618783 0.018131 BFGS: 30 09:23:24 -77.618947 0.017006 BFGS: 31 09:23:24 -77.619328 0.017669 BFGS: 32 09:23:24 -77.619984 0.023290 BFGS: 33 09:23:25 -77.620755 0.021065 BFGS: 34 09:23:25 -77.621193 0.010312 BFGS: 35 09:23:25 -77.621287 0.002320 BFGS: 36 09:23:25 -77.621295 0.000371 BFGS: 37 09:23:25 -77.621296 0.000167 BFGS: 38 09:23:25 -77.621296 0.000036 BFGS: 39 09:23:25 -77.621296 0.000007 BFGS: 40 09:23:25 -77.621296 0.000001 BFGS: 41 09:23:25 -77.621296 0.000000 BFGS: 42 09:23:25 -77.621296 0.000000 Minimization converged after 42 steps. Maximum force component: 4.225048020193834e-09 eV/Angstrom Maximum stress component: 5.415570641356019e-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 2.29255931e-32 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 0.00000000e+00 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 1.17682610e-32] [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([[14.511786058624859, -8.470283128466996e-18, 5.624993986400119e-19], [-7.255893029312429, 12.567575381053983, 6.000332445030423e-19], [1.9591530635101822e-19, 1.7959473700477037e-16, 5.138754187775811]]) forces = [[-1.19247715e-31 -3.44238503e-32 3.09662396e-31] [ 1.58996954e-31 1.37695401e-31 7.03778174e-32] [ 1.71722140e-50 1.57416963e-47 4.50418031e-31] [ 1.88808883e-31 -1.03271551e-31 -4.50418031e-31] [ 1.65716671e-48 -1.37695401e-31 -3.09662396e-31] [ 7.94984770e-32 -1.37695401e-31 -3.37813523e-31] [-1.58996954e-31 1.18990761e-47 3.37813523e-31] [ 7.94984770e-32 1.37695401e-31 1.12604508e-31] [ 1.71722140e-50 1.57416963e-47 4.50418031e-31] [ 9.93730962e-32 -3.44238503e-32 1.43793334e-51] [-3.97492385e-32 -1.20661907e-48 -3.51889087e-32] [ 3.97492385e-32 5.16357755e-32 5.63022539e-32] [-4.96865481e-32 -3.90642288e-48 -1.12604508e-31] [ 2.48432741e-32 -2.58178877e-32 2.81511269e-32] [ 3.97492385e-32 -2.32009556e-50 1.54074231e-51] [ 9.93730962e-32 -3.44238503e-32 1.43793334e-51] [-3.97492385e-32 -1.94451108e-48 -5.63022539e-32] [ 5.96238577e-32 3.44238503e-32 5.63022539e-32] [ 1.50197164e-09 -8.77776906e-28 5.81272656e-29] [-7.50985818e-10 1.30074559e-09 6.21879678e-29] [-7.50985818e-10 -1.30074559e-09 -1.20336347e-28] [ 1.50197164e-09 -8.77776906e-28 5.80498500e-29] [-7.50985818e-10 1.30074559e-09 6.18783054e-29] [-7.50985818e-10 -1.30074559e-09 -1.20378573e-28] [ 1.50197164e-09 -8.76124561e-28 5.83595124e-29] [-7.50985818e-10 1.30074559e-09 6.21316655e-29] [-7.50985818e-10 -1.30074559e-09 -1.20378573e-28] [-1.50197164e-09 8.76675343e-28 -5.83313613e-29] [ 7.50985818e-10 -1.30074559e-09 -6.21387033e-29] [ 7.50985818e-10 1.30074559e-09 1.20406725e-28] [-1.50197164e-09 8.76675343e-28 -5.82257945e-29] [ 7.50985818e-10 -1.30074559e-09 -6.20190610e-29] [ 7.50985818e-10 1.30074559e-09 1.20350422e-28] [-1.50197164e-09 8.77226124e-28 -5.83313613e-29] [ 7.50985818e-10 -1.30074559e-09 -6.21316655e-29] [ 7.50985818e-10 1.30074559e-09 1.20378573e-28] [-3.65899892e-09 2.11252401e-09 1.23877127e-09] [-2.70304106e-25 -4.22504802e-09 1.23877127e-09] [ 3.65899892e-09 2.11252401e-09 1.23877127e-09] [ 3.65899892e-09 -2.11252401e-09 -1.23877127e-09] [-3.65899892e-09 -2.11252401e-09 -1.23877127e-09] [ 1.09748472e-24 4.22504802e-09 -1.23877127e-09] [-3.65899892e-09 2.11252401e-09 1.23877127e-09] [-3.08773535e-25 -4.22504802e-09 1.23877127e-09] [ 3.65899892e-09 2.11252401e-09 1.23877127e-09] [ 3.65899892e-09 -2.11252401e-09 -1.23877127e-09] [-3.65899892e-09 -2.11252401e-09 -1.23877127e-09] [-1.04816772e-25 4.22504802e-09 -1.23877127e-09] [-3.65899892e-09 2.11252401e-09 1.23877127e-09] [-6.83894412e-25 -4.22504802e-09 1.23877127e-09] [ 3.65899892e-09 2.11252401e-09 1.23877127e-09] [ 3.65899892e-09 -2.11252401e-09 -1.23877127e-09] [-3.65899892e-09 -2.11252401e-09 -1.23877127e-09] [ 6.83894412e-25 4.22504802e-09 -1.23877127e-09]] stress = [-3.91187547e-11 -3.91187547e-11 5.41557064e-11 1.76512753e-27 1.38566196e-28 8.46581927e-27] energy per atom = -1.4374314120790213 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0