element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI24_98_ce_f Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6727', '1.9958221', '0.88359933', '0.71828716', '0.86129501'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0.88359933] [0.28171284 0.71828716 0. ] [0.86129501 0.25 0.125 ]] spacegroup = 98 cell = [[5.6727, 0, 0], [0, 5.6727, 0], [0, 0, 11.3217]] ========================================= Step Time Energy fmax BFGS: 0 16:10:07 -148.496246 5.046119 BFGS: 1 16:10:07 -149.286801 5.093309 BFGS: 2 16:10:07 -150.137825 5.423521 BFGS: 3 16:10:08 -151.101589 2.316070 BFGS: 4 16:10:08 -152.036705 2.216668 BFGS: 5 16:10:08 -152.447328 1.773672 BFGS: 6 16:10:09 -153.107374 0.727562 BFGS: 7 16:10:10 -153.273505 0.584604 BFGS: 8 16:10:10 -153.286923 0.534203 BFGS: 9 16:10:11 -153.301848 0.243733 BFGS: 10 16:10:11 -153.324707 0.241230 BFGS: 11 16:10:11 -153.345221 0.354580 BFGS: 12 16:10:12 -153.351615 0.182428 BFGS: 13 16:10:12 -153.353127 0.115557 BFGS: 14 16:10:12 -153.354338 0.146193 BFGS: 15 16:10:12 -153.357145 0.196531 BFGS: 16 16:10:12 -153.362108 0.319824 BFGS: 17 16:10:13 -153.368781 0.323075 BFGS: 18 16:10:13 -153.373377 0.251314 BFGS: 19 16:10:14 -153.374599 0.173046 BFGS: 20 16:10:14 -153.375266 0.120642 BFGS: 21 16:10:14 -153.376984 0.208525 BFGS: 22 16:10:14 -153.380180 0.323635 BFGS: 23 16:10:14 -153.384688 0.353138 BFGS: 24 16:10:15 -153.388392 0.237340 BFGS: 25 16:10:15 -153.390107 0.079274 BFGS: 26 16:10:15 -153.390571 0.005112 BFGS: 27 16:10:16 -153.390614 0.000575 BFGS: 28 16:10:16 -153.390616 0.000032 BFGS: 29 16:10:16 -153.390616 0.000001 BFGS: 30 16:10:16 -153.390616 0.000000 BFGS: 31 16:10:16 -153.390616 0.000000 BFGS: 32 16:10:16 -153.390616 0.000000 Minimization converged after 32 steps. Maximum force component: 3.121512357869461e-09 eV/Angstrom Maximum stress component: 9.848893533644633e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.97920237e-32 1.16265259e-32 8.71586416e-01] [5.00000000e-01 5.00000000e-01 3.71586416e-01] [0.00000000e+00 5.00000000e-01 1.21586416e-01] [5.00000000e-01 0.00000000e+00 6.21586416e-01] [5.00000000e-01 3.37722894e-32 8.78413584e-01] [2.99199762e-33 5.00000000e-01 3.78413584e-01] [5.00000000e-01 5.00000000e-01 6.28413584e-01] [0.00000000e+00 2.71977659e-32 1.28413584e-01] [2.66987152e-01 7.33012848e-01 7.84492099e-17] [2.33012848e-01 7.66987152e-01 5.00000000e-01] [2.66987152e-01 7.66987152e-01 2.50000000e-01] [2.33012848e-01 7.33012848e-01 7.50000000e-01] [7.66987152e-01 2.33012848e-01 5.00000000e-01] [7.33012848e-01 2.66987152e-01 7.84492099e-17] [7.66987152e-01 2.66987152e-01 7.50000000e-01] [7.33012848e-01 2.33012848e-01 2.50000000e-01] [8.67583614e-01 2.50000000e-01 1.25000000e-01] [6.32416386e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 3.67583614e-01 3.75000000e-01] [7.50000000e-01 1.32416386e-01 8.75000000e-01] [3.67583614e-01 7.50000000e-01 6.25000000e-01] [1.32416386e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 8.67583614e-01 8.75000000e-01] [2.50000000e-01 6.32416386e-01 3.75000000e-01]] cellpar = Cell([[5.565828251337859, -1.556394634150158e-37, 5.482382883223596e-37], [-3.3575203514911594e-36, 5.565828251337865, -7.520336388046045e-18], [4.332402426126722e-37, -1.5470207808463573e-17, 11.515400406844789]]) forces = [[-2.19533216e-30 7.35252711e-28 -5.46884013e-10] [ 1.09766608e-30 7.33880628e-28 -5.46884013e-10] [-2.05752431e-47 7.36350377e-28 -5.46884013e-10] [ 6.08861653e-31 7.37448043e-28 -5.46884013e-10] [ 5.48833039e-31 -7.34429461e-28 5.46884013e-10] [ 2.05752431e-47 -7.34703878e-28 5.46884013e-10] [-1.20057227e-30 -7.32714358e-28 5.46884013e-10] [-6.21724927e-31 -7.32028317e-28 5.46884013e-10] [-2.01368737e-10 2.01368737e-10 -2.69810801e-28] [ 2.01368737e-10 -2.01368737e-10 2.75488331e-28] [-2.01368737e-10 -2.01368737e-10 2.71514060e-28] [ 2.01368737e-10 2.01368737e-10 -2.69384986e-28] [-2.01368737e-10 2.01368737e-10 -2.73217319e-28] [ 2.01368737e-10 -2.01368737e-10 2.74352825e-28] [-2.01368737e-10 -2.01368737e-10 2.70946307e-28] [ 2.01368737e-10 2.01368737e-10 -2.70946307e-28] [-3.12151236e-09 1.84918825e-46 -7.26723935e-29] [ 3.12151236e-09 -8.78132863e-30 3.19336325e-46] [ 1.31719929e-29 -3.12151236e-09 4.21766930e-27] [-1.88301557e-45 3.12151236e-09 -4.21766930e-27] [-3.12151236e-09 4.39066431e-30 -1.81680984e-29] [ 3.12151236e-09 -8.72880884e-47 3.07471326e-46] [ 1.88301557e-45 -3.12151236e-09 4.21766930e-27] [ 8.78132863e-30 3.12151236e-09 -4.21766930e-27]] stress = [-9.84889353e-11 -9.84889353e-11 2.73996358e-11 9.54060438e-27 8.11800222e-48 3.13873622e-63] energy per atom = -6.295269053116709 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0