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 23:15:30 -230.021328 3.3904 BFGS: 1 23:15:30 -231.745752 1.2278 BFGS: 2 23:15:30 -232.205067 1.2063 BFGS: 3 23:15:30 -232.702075 1.0261 BFGS: 4 23:15:30 -233.076238 1.0831 BFGS: 5 23:15:30 -233.356410 0.6507 BFGS: 6 23:15:30 -233.468073 0.5591 BFGS: 7 23:15:30 -233.564210 0.5563 BFGS: 8 23:15:30 -233.645141 0.4355 BFGS: 9 23:15:30 -233.706541 0.3034 BFGS: 10 23:15:30 -233.722687 0.1728 BFGS: 11 23:15:30 -233.726464 0.1629 BFGS: 12 23:15:30 -233.728484 0.1534 BFGS: 13 23:15:30 -233.733329 0.1278 BFGS: 14 23:15:30 -233.737268 0.1344 BFGS: 15 23:15:30 -233.740944 0.1228 BFGS: 16 23:15:30 -233.745041 0.1388 BFGS: 17 23:15:30 -233.752870 0.1824 BFGS: 18 23:15:30 -233.762491 0.2251 BFGS: 19 23:15:30 -233.766426 1.0565 BFGS: 20 23:15:30 -233.777558 0.7167 BFGS: 21 23:15:30 -233.790071 0.1848 BFGS: 22 23:15:30 -233.797655 0.1250 BFGS: 23 23:15:30 -233.800844 0.1057 BFGS: 24 23:15:30 -233.802115 0.0996 BFGS: 25 23:15:30 -233.805081 0.0911 BFGS: 26 23:15:30 -233.808049 0.2041 BFGS: 27 23:15:30 -233.810284 0.0978 BFGS: 28 23:15:30 -233.811626 0.1027 BFGS: 29 23:15:30 -233.812137 0.1054 BFGS: 30 23:15:30 -233.813065 0.1062 BFGS: 31 23:15:30 -233.815142 0.1610 BFGS: 32 23:15:30 -233.818073 0.1709 BFGS: 33 23:15:30 -233.821180 0.1745 BFGS: 34 23:15:30 -233.824237 0.1737 BFGS: 35 23:15:30 -233.826978 0.1694 BFGS: 36 23:15:30 -233.829123 0.1618 BFGS: 37 23:15:30 -233.830416 0.1506 BFGS: 38 23:15:30 -233.830784 0.1428 BFGS: 39 23:15:30 -233.831208 0.1342 BFGS: 40 23:15:30 -233.824934 1.1083 BFGS: 41 23:15:30 -233.831433 0.1103 BFGS: 42 23:15:30 -233.831513 0.0105 BFGS: 43 23:15:30 -233.831529 0.0071 BFGS: 44 23:15:30 -233.831532 0.0036 BFGS: 45 23:15:30 -233.831533 0.0005 BFGS: 46 23:15:30 -233.831533 0.0001 BFGS: 47 23:15:30 -233.831533 0.0001 BFGS: 48 23:15:30 -233.831533 0.0000 BFGS: 49 23:15:30 -233.831533 0.0000 BFGS: 50 23:15:30 -233.831533 0.0000 BFGS: 51 23:15:30 -233.831533 0.0000 Minimization converged after 51 steps. Maximum force component: 2.481575379684022e-09 eV/Angstrom Maximum stress component: 3.131352106558692e-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 1.57381899e-33 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 0.00000000e+00 1.87758036e-01] [5.00000000e-01 5.00000000e-01 8.54424703e-01] [8.01841394e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 8.01841394e-01 8.33333333e-01] [1.98158606e-01 1.98158606e-01 1.66666667e-01] [1.98158606e-01 3.28252695e-33 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 0.00000000e+00] [3.54089130e-01 1.77044565e-01 3.33333333e-01] [8.22955435e-01 1.77044565e-01 6.66666667e-01] [1.77044565e-01 3.54089130e-01 6.85286570e-32] [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([[6.771645579607715, 4.222138046065406e-18, 1.7554932893103846e-36], [-3.3858227898038575, 5.864417097364874, 4.092660535121041e-36], [-6.593599634304604e-36, 1.838459439506871e-35, 13.90983085207508]]) forces = [[-2.67094323e-30 -1.54206979e-30 -4.31941155e-11] [-8.90314410e-31 -5.76446856e-47 -4.31941155e-11] [-8.90314410e-31 -5.76446856e-47 -4.31941155e-11] [ 7.83696898e-47 3.08413959e-30 4.31941155e-11] [-8.90314410e-31 1.54206979e-30 4.31941155e-11] [-8.90314410e-31 1.54206979e-30 4.31941155e-11] [-1.64020834e-09 -1.02113196e-27 -9.14410146e-31] [ 8.20104171e-10 -1.42046209e-09 -4.57205073e-31] [ 8.20104171e-10 1.42046209e-09 1.41652285e-45] [ 1.64020834e-09 1.02190299e-27 6.85807610e-31] [-8.20104171e-10 1.42046209e-09 9.91312359e-46] [-8.20104171e-10 -1.42046209e-09 -9.14410146e-31] [-1.46235764e-26 5.05401110e-10 -7.31528117e-30] [-4.37690200e-10 -2.52700555e-10 9.14410146e-31] [ 4.37690200e-10 -2.52700555e-10 -1.82882029e-30] [ 1.02145044e-25 -5.05401110e-10 -4.28354475e-46] [ 4.37690200e-10 2.52700555e-10 -9.14410146e-31] [-4.37690200e-10 2.52700555e-10 5.48646088e-30] [ 2.00141178e-26 2.48157538e-09 6.85807610e-31] [-2.14910732e-09 -1.24078769e-09 -2.17172410e-30] [ 2.14910732e-09 -1.24078769e-09 2.28602537e-31] [-1.95057053e-25 -2.48157538e-09 -9.14410146e-31] [ 2.14910732e-09 1.24078769e-09 -2.28602537e-31] [-2.14910732e-09 1.24078769e-09 4.94495582e-46] [-6.99205194e-10 8.52063913e-10 7.88068357e-10] [-3.88306397e-10 -1.03156142e-09 7.88068357e-10] [ 1.08751159e-09 1.79497504e-10 7.88068357e-10] [ 6.99205194e-10 -8.52063913e-10 7.88068357e-10] [ 3.88306397e-10 1.03156142e-09 7.88068357e-10] [-1.08751159e-09 -1.79497504e-10 7.88068357e-10] [ 1.08751159e-09 -1.79497504e-10 -7.88068357e-10] [-6.99205194e-10 -8.52063913e-10 -7.88068357e-10] [-3.88306397e-10 1.03156142e-09 -7.88068357e-10] [-1.08751159e-09 1.79497504e-10 -7.88068357e-10] [ 6.99205194e-10 8.52063913e-10 -7.88068357e-10] [ 3.88306397e-10 -1.03156142e-09 -7.88068357e-10]] stress = [3.13135211e-11 3.13135211e-11 1.40239675e-11 4.71924516e-46 1.93141559e-46 1.31331164e-27] energy per atom = -6.4953203500605525 =============================================== 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.