element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_181_fhij_k Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.8591', '1.9825196', '0.80320827', '0.8165556', '0.81232594', '0.60639', '0.59502244', '0.77236726', '0.45096384'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0.80320827] [0.8165556 0. 0.5 ] [0.81232594 0.62465188 0. ] [0.60639 0.21278 0.5 ] [0.59502244 0.77236726 0.45096384]] spacegroup = 181 cell = [[6.8591, 0, 0], [-3.42955, 5.9401548470978, 0], [0, 0, 13.5983]] ========================================= Step Time Energy fmax BFGS: 0 16:33:41 -230.021328 3.390394 BFGS: 1 16:33:41 -231.745752 1.227836 BFGS: 2 16:33:41 -232.205067 1.206299 BFGS: 3 16:33:41 -232.702075 1.026078 BFGS: 4 16:33:41 -233.076238 1.083142 BFGS: 5 16:33:41 -233.356410 0.650669 BFGS: 6 16:33:42 -233.468073 0.559070 BFGS: 7 16:33:42 -233.564210 0.556328 BFGS: 8 16:33:42 -233.645141 0.435525 BFGS: 9 16:33:42 -233.706541 0.303407 BFGS: 10 16:33:42 -233.722687 0.172779 BFGS: 11 16:33:42 -233.726464 0.162880 BFGS: 12 16:33:42 -233.728484 0.153377 BFGS: 13 16:33:42 -233.733329 0.127754 BFGS: 14 16:33:42 -233.737268 0.134392 BFGS: 15 16:33:42 -233.740944 0.122775 BFGS: 16 16:33:42 -233.745041 0.138816 BFGS: 17 16:33:42 -233.752870 0.182443 BFGS: 18 16:33:42 -233.762491 0.225132 BFGS: 19 16:33:42 -233.766426 1.056459 BFGS: 20 16:33:42 -233.777558 0.716662 BFGS: 21 16:33:42 -233.790071 0.184753 BFGS: 22 16:33:42 -233.797655 0.124977 BFGS: 23 16:33:42 -233.800844 0.105728 BFGS: 24 16:33:42 -233.802115 0.099629 BFGS: 25 16:33:42 -233.805081 0.091136 BFGS: 26 16:33:42 -233.808049 0.204073 BFGS: 27 16:33:42 -233.810284 0.097842 BFGS: 28 16:33:42 -233.811626 0.102702 BFGS: 29 16:33:42 -233.812137 0.105352 BFGS: 30 16:33:42 -233.813065 0.106238 BFGS: 31 16:33:42 -233.815142 0.160985 BFGS: 32 16:33:42 -233.818073 0.170936 BFGS: 33 16:33:42 -233.821180 0.174519 BFGS: 34 16:33:42 -233.824237 0.173714 BFGS: 35 16:33:42 -233.826978 0.169385 BFGS: 36 16:33:42 -233.829123 0.161837 BFGS: 37 16:33:42 -233.830416 0.150606 BFGS: 38 16:33:42 -233.830784 0.142838 BFGS: 39 16:33:42 -233.831208 0.134210 BFGS: 40 16:33:42 -233.824934 1.108316 BFGS: 41 16:33:42 -233.831433 0.110347 BFGS: 42 16:33:42 -233.831513 0.010542 BFGS: 43 16:33:42 -233.831529 0.007054 BFGS: 44 16:33:42 -233.831532 0.003573 BFGS: 45 16:33:42 -233.831533 0.000467 BFGS: 46 16:33:42 -233.831533 0.000130 BFGS: 47 16:33:42 -233.831533 0.000062 BFGS: 48 16:33:42 -233.831533 0.000006 BFGS: 49 16:33:42 -233.831533 0.000000 BFGS: 50 16:33:42 -233.831533 0.000000 BFGS: 51 16:33:42 -233.831533 0.000000 Minimization converged after 51 steps. Maximum force component: 2.4809232541274434e-09 eV/Angstrom Maximum stress component: 3.131696820427859e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 0.00000000e+00 8.12241964e-01] [1.00000000e+00 5.00000000e-01 1.45575297e-01] [5.00000000e-01 5.00000000e-01 4.78908630e-01] [1.00000000e+00 5.00000000e-01 5.21091370e-01] [5.00000000e-01 3.38268847e-33 1.87758036e-01] [5.00000000e-01 5.00000000e-01 8.54424703e-01] [8.01841394e-01 1.70774806e-32 5.00000000e-01] [1.00000000e+00 8.01841394e-01 8.33333333e-01] [1.98158606e-01 1.98158606e-01 1.66666667e-01] [1.98158606e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 1.98158606e-01 8.33333333e-01] [8.01841394e-01 8.01841394e-01 1.66666667e-01] [8.22955435e-01 6.45910870e-01 1.33737376e-32] [3.54089130e-01 1.77044565e-01 3.33333333e-01] [8.22955435e-01 1.77044565e-01 6.66666667e-01] [1.77044565e-01 3.54089130e-01 0.00000000e+00] [6.45910870e-01 8.22955435e-01 3.33333333e-01] [1.77044565e-01 8.22955435e-01 6.66666667e-01] [5.85241012e-01 1.70482024e-01 5.00000000e-01] [8.29517976e-01 4.14758988e-01 8.33333333e-01] [5.85241012e-01 4.14758988e-01 1.66666667e-01] [4.14758988e-01 8.29517976e-01 5.00000000e-01] [1.70482024e-01 5.85241012e-01 8.33333333e-01] [4.14758988e-01 5.85241012e-01 1.66666667e-01] [5.94794995e-01 7.67108533e-01 4.48219669e-01] [2.32891467e-01 8.27686462e-01 7.81553003e-01] [1.72313538e-01 4.05205005e-01 1.14886336e-01] [4.05205005e-01 2.32891467e-01 4.48219669e-01] [7.67108533e-01 1.72313538e-01 7.81553003e-01] [8.27686462e-01 5.94794995e-01 1.14886336e-01] [7.67108533e-01 5.94794995e-01 8.85113664e-01] [8.27686462e-01 2.32891467e-01 5.51780331e-01] [4.05205005e-01 1.72313538e-01 2.18446997e-01] [2.32891467e-01 4.05205005e-01 8.85113664e-01] [1.72313538e-01 7.67108533e-01 5.51780331e-01] [5.94794995e-01 8.27686462e-01 2.18446997e-01]] cellpar = Cell([[6.771645579607713, -1.3246551559157022e-18, 7.29818564887232e-37], [-3.3858227898038566, 5.864417097364871, 8.72059488680681e-36], [-2.327504630019916e-36, -2.2244943316850647e-36, 13.909830852075089]]) forces = [[-4.45157205e-31 -2.31310469e-30 -4.32126351e-11] [-2.22578603e-31 3.85517448e-31 -4.32126351e-11] [-8.90314410e-31 -1.54206979e-30 -4.32126351e-11] [-3.56125764e-30 3.08413959e-30 4.32126351e-11] [-1.33547162e-30 7.71034897e-31 4.32126351e-11] [ 2.89352183e-30 1.15655235e-30 4.32126351e-11] [-1.64021427e-09 3.18542182e-28 -2.28602537e-31] [ 8.20107134e-10 -1.42046722e-09 -1.37161522e-30] [ 8.20107134e-10 1.42046722e-09 2.28905999e-45] [ 1.64021427e-09 -3.22397357e-28 1.76775174e-46] [-8.20107134e-10 1.42046722e-09 9.14410146e-31] [-8.20107134e-10 -1.42046722e-09 -1.82882029e-30] [-1.83539445e-26 5.05426058e-10 -2.28602537e-30] [-4.37711806e-10 -2.52713029e-10 -3.65764059e-30] [ 4.37711806e-10 -2.52713029e-10 -5.48646088e-30] [ 1.83539445e-26 -5.05426058e-10 1.14301268e-30] [ 4.37711806e-10 2.52713029e-10 4.38692751e-46] [-4.37711806e-10 2.52713029e-10 7.31528117e-30] [ 5.79725994e-26 2.48092325e-09 -1.82882029e-30] [-2.14854256e-09 -1.24046163e-09 -9.14410146e-31] [ 2.14854256e-09 -1.24046163e-09 -1.82882029e-30] [-2.64767753e-25 -2.48092325e-09 -9.14410146e-31] [ 2.14854256e-09 1.24046163e-09 2.15335761e-45] [-2.14854256e-09 1.24046163e-09 1.69023643e-45] [-6.99196744e-10 8.52016025e-10 7.88114254e-10] [-3.88269150e-10 -1.03153016e-09 7.88114254e-10] [ 1.08746589e-09 1.79514130e-10 7.88114254e-10] [ 6.99196744e-10 -8.52016025e-10 7.88114254e-10] [ 3.88269150e-10 1.03153016e-09 7.88114254e-10] [-1.08746589e-09 -1.79514130e-10 7.88114254e-10] [ 1.08746589e-09 -1.79514130e-10 -7.88114254e-10] [-6.99196744e-10 -8.52016025e-10 -7.88114254e-10] [-3.88269150e-10 1.03153016e-09 -7.88114254e-10] [-1.08746589e-09 1.79514130e-10 -7.88114254e-10] [ 6.99196744e-10 8.52016025e-10 -7.88114254e-10] [ 3.88269150e-10 -1.03153016e-09 -7.88114254e-10]] stress = [ 3.13169682e-11 3.13169682e-11 1.40233774e-11 2.26193164e-46 8.78755729e-47 -3.89230714e-27] energy per atom = -6.495320350060556 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_hP36_181_fhij_k, while relaxed is A2B_hP36_181_fgij_k. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.