element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR18_148_def_f Parameter names: ['a', 'c/a', '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: ['8.3978133', '1.2901474', '0.74779699', '0.22544201', '0.22770705', '0.75282408', '0.0031744776', '0.38930942'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_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. ] [0.8273917 0.17487334 0.40031535] [0.00754009 0.37859485 0.38176933]] spacegroup = 148 cell = [[8.3978, 0, 0], [-4.1989, 7.272708135901, 0], [0, 0, 10.8344]] ========================================= Step Time Energy fmax BFGS: 0 15:06:12 -319.589699 5.937096 BFGS: 1 15:06:12 -324.460445 3.986760 BFGS: 2 15:06:12 -328.574443 2.910703 BFGS: 3 15:06:12 -329.791233 2.643456 BFGS: 4 15:06:12 -331.568460 2.291648 BFGS: 5 15:06:13 -333.338462 1.804825 BFGS: 6 15:06:13 -334.693402 1.084843 BFGS: 7 15:06:14 -335.331366 0.569280 BFGS: 8 15:06:15 -335.421052 0.626963 BFGS: 9 15:06:15 -335.513448 0.388590 BFGS: 10 15:06:16 -335.669277 0.503184 BFGS: 11 15:06:17 -335.816054 0.407951 BFGS: 12 15:06:18 -335.871189 0.278776 BFGS: 13 15:06:19 -335.885828 0.280351 BFGS: 14 15:06:20 -335.892873 0.262650 BFGS: 15 15:06:21 -335.915239 0.218697 BFGS: 16 15:06:22 -335.931047 0.153832 BFGS: 17 15:06:23 -335.937972 0.117828 BFGS: 18 15:06:24 -335.940455 0.119212 BFGS: 19 15:06:25 -335.942434 0.124830 BFGS: 20 15:06:26 -335.947806 0.150226 BFGS: 21 15:06:27 -335.963862 0.134241 BFGS: 22 15:06:28 -335.975341 0.139532 BFGS: 23 15:06:29 -335.986359 0.136986 BFGS: 24 15:06:29 -335.993183 0.085261 BFGS: 25 15:06:30 -335.994178 0.098776 BFGS: 26 15:06:30 -335.994379 0.094398 BFGS: 27 15:06:31 -335.994684 0.088332 BFGS: 28 15:06:32 -335.995585 0.118211 BFGS: 29 15:06:33 -335.997511 0.207262 BFGS: 30 15:06:33 -335.999827 0.244624 BFGS: 31 15:06:34 -336.002289 0.241350 BFGS: 32 15:06:34 -336.004667 0.208192 BFGS: 33 15:06:35 -336.006621 0.150478 BFGS: 34 15:06:36 -336.007763 0.069552 BFGS: 35 15:06:36 -336.007901 0.009964 BFGS: 36 15:06:37 -336.007929 0.003593 BFGS: 37 15:06:38 -336.007957 0.000090 BFGS: 38 15:06:39 -336.007958 0.000009 BFGS: 39 15:06:40 -336.007958 0.000000 BFGS: 40 15:06:40 -336.007958 0.000000 BFGS: 41 15:06:41 -336.007958 0.000000 Minimization converged after 41 steps. Maximum force component: 4.055157407301151e-09 eV/Angstrom Maximum stress component: 1.0564711923891513e-10 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 1.00000000e+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 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [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] [8.48345551e-01 1.82284031e-01 3.79407929e-01] [8.17715969e-01 6.66061520e-01 3.79407929e-01] [3.33938480e-01 1.51654449e-01 3.79407929e-01] [5.15012217e-01 5.15617364e-01 7.12741262e-01] [4.84382636e-01 9.99394853e-01 7.12741262e-01] [6.05146825e-04 4.84987783e-01 7.12741262e-01] [1.81678884e-01 8.48950698e-01 4.60745958e-02] [1.51049302e-01 3.32728187e-01 4.60745958e-02] [6.67271813e-01 8.18321116e-01 4.60745958e-02] [1.51654449e-01 8.17715969e-01 6.20592071e-01] [1.82284031e-01 3.33938480e-01 6.20592071e-01] [6.66061520e-01 8.48345551e-01 6.20592071e-01] [8.18321116e-01 1.51049302e-01 9.53925404e-01] [8.48950698e-01 6.67271813e-01 9.53925404e-01] [3.32728187e-01 1.81678884e-01 9.53925404e-01] [4.84987783e-01 4.84382636e-01 2.87258738e-01] [5.15617364e-01 6.05146825e-04 2.87258738e-01] [9.99394853e-01 5.15012217e-01 2.87258738e-01] [2.54963973e-02 3.88716776e-01 3.89509065e-01] [6.11283224e-01 6.36779621e-01 3.89509065e-01] [3.63220379e-01 9.74503603e-01 3.89509065e-01] [6.92163064e-01 7.22050110e-01 7.22842398e-01] [2.77949890e-01 9.70112954e-01 7.22842398e-01] [2.98870458e-02 3.07836936e-01 7.22842398e-01] [3.58829731e-01 5.53834431e-02 5.61757314e-02] [9.44616557e-01 3.03446288e-01 5.61757314e-02] [6.96553712e-01 6.41170269e-01 5.61757314e-02] [9.74503603e-01 6.11283224e-01 6.10490935e-01] [3.88716776e-01 3.63220379e-01 6.10490935e-01] [6.36779621e-01 2.54963973e-02 6.10490935e-01] [6.41170269e-01 9.44616557e-01 9.43824269e-01] [5.53834431e-02 6.96553712e-01 9.43824269e-01] [3.03446288e-01 3.58829731e-01 9.43824269e-01] [3.07836936e-01 2.77949890e-01 2.77157602e-01] [7.22050110e-01 2.98870458e-02 2.77157602e-01] [9.70112954e-01 6.92163064e-01 2.77157602e-01]] cellpar = Cell([[8.323592088363757, 1.5826868814098578e-14, 2.967350227564145e-18], [-4.161796044181892, 7.208442199262169, 1.1208108605876302e-17], [3.87643631716211e-18, 8.993266665882326e-16, 10.881932173548565]]) forces = [[-1.68093604e-27 1.94097775e-27 1.22088261e-28] [-1.86770671e-28 3.23496291e-28 6.10441306e-29] [ 7.47082683e-28 -6.46992582e-28 -8.72814980e-46] [-1.12062402e-27 6.46992582e-28 2.44176522e-28] [ 5.51557137e-28 1.63264534e-27 1.83132392e-28] [-1.72762870e-27 1.61748145e-28 -3.35742718e-28] [-1.86770671e-27 2.58797033e-27 3.89076099e-45] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.73541341e-28 -6.46992582e-28 -1.00598200e-45] [-4.24903276e-27 2.83059255e-27 3.46900210e-45] [-2.94163806e-27 -8.08740727e-29 -9.76706090e-28] [ 3.73541341e-28 -6.46992582e-28 -4.88353045e-28] [-6.95857849e-46 -1.61437844e-43 -1.95341218e-27] [ 2.98833073e-27 5.58125371e-42 -1.22088261e-27] [ 2.33463338e-28 -5.66118509e-28 -1.09879435e-27] [-4.29572542e-27 2.91146662e-27 3.59474985e-45] [-2.98833073e-27 -5.76287128e-42 -9.76706090e-28] [ 3.73541341e-28 -6.46992582e-28 -4.88353045e-28] [-2.24608030e-09 -2.69175494e-09 -5.95512887e-10] [ 3.45416831e-09 -5.99285132e-10 -5.95512887e-10] [-1.20808801e-09 3.29104007e-09 -5.95512887e-10] [-2.24608030e-09 -2.69175494e-09 -5.95512887e-10] [ 3.45416831e-09 -5.99285132e-10 -5.95512887e-10] [-1.20808801e-09 3.29104007e-09 -5.95512887e-10] [-2.24608030e-09 -2.69175494e-09 -5.95512887e-10] [ 3.45416831e-09 -5.99285132e-10 -5.95512887e-10] [-1.20808801e-09 3.29104007e-09 -5.95512887e-10] [ 2.24608030e-09 2.69175494e-09 5.95512887e-10] [-3.45416831e-09 5.99285132e-10 5.95512887e-10] [ 1.20808801e-09 -3.29104007e-09 5.95512887e-10] [ 2.24608030e-09 2.69175494e-09 5.95512887e-10] [-3.45416831e-09 5.99285132e-10 5.95512887e-10] [ 1.20808801e-09 -3.29104007e-09 5.95512887e-10] [ 2.24608030e-09 2.69175494e-09 5.95512887e-10] [-3.45416831e-09 5.99285132e-10 5.95512887e-10] [ 1.20808801e-09 -3.29104007e-09 5.95512887e-10] [ 3.02941590e-09 2.86321256e-09 -1.03404678e-09] [-3.99432276e-09 1.19194485e-09 -1.03404678e-09] [ 9.64906861e-10 -4.05515741e-09 -1.03404678e-09] [ 3.02941590e-09 2.86321256e-09 -1.03404678e-09] [-3.99432276e-09 1.19194485e-09 -1.03404678e-09] [ 9.64906861e-10 -4.05515741e-09 -1.03404678e-09] [ 3.02941590e-09 2.86321256e-09 -1.03404678e-09] [-3.99432276e-09 1.19194485e-09 -1.03404678e-09] [ 9.64906861e-10 -4.05515741e-09 -1.03404678e-09] [-3.02941590e-09 -2.86321256e-09 1.03404678e-09] [ 3.99432276e-09 -1.19194485e-09 1.03404678e-09] [-9.64906861e-10 4.05515741e-09 1.03404678e-09] [-3.02941590e-09 -2.86321256e-09 1.03404678e-09] [ 3.99432276e-09 -1.19194485e-09 1.03404678e-09] [-9.64906861e-10 4.05515741e-09 1.03404678e-09] [-3.02941590e-09 -2.86321256e-09 1.03404678e-09] [ 3.99432276e-09 -1.19194485e-09 1.03404678e-09] [-9.64906861e-10 4.05515741e-09 1.03404678e-09]] stress = [1.05647119e-10 1.05647119e-10 5.80795344e-11 4.89477950e-27 4.69564287e-27 1.79366642e-26] energy per atom = -6.126362979852276 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0