element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI48_98_2cef_g Parameter names: ['a', 'c/a', 'z1', 'z2', '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: ['5.8086', '3.9063285', '0.55799706', '0.81446766', '0.22553953', '0.73478507', '0.25137136', '0.87305647', '0.56156261'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0.55799706] [0. 0. 0.81446766] [0.77446047 0.22553953 0. ] [0.73478507 0.25 0.125 ] [0.75137136 0.37305647 0.06156261]] spacegroup = 98 cell = [[5.8086, 0, 0], [0, 5.8086, 0], [0, 0, 22.6903]] ========================================= Step Time Energy fmax BFGS: 0 16:13:27 -301.119346 1.822391 BFGS: 1 16:13:27 -301.837795 1.229979 BFGS: 2 16:13:27 -302.359184 3.581812 BFGS: 3 16:13:28 -302.812161 1.177925 BFGS: 4 16:13:29 -303.360066 1.142064 BFGS: 5 16:13:29 -303.684732 1.906384 BFGS: 6 16:13:29 -304.065884 1.153048 BFGS: 7 16:13:30 -304.290083 0.327507 BFGS: 8 16:13:31 -304.311680 0.433567 BFGS: 9 16:13:31 -304.262573 1.309490 BFGS: 10 16:13:32 -304.334073 0.665672 BFGS: 11 16:13:32 -304.339355 0.621381 BFGS: 12 16:13:32 -304.375970 0.745809 BFGS: 13 16:13:33 -304.402061 0.688315 BFGS: 14 16:13:33 -304.424084 0.798455 BFGS: 15 16:13:34 -304.470926 0.902441 BFGS: 16 16:13:34 -304.508104 0.902603 BFGS: 17 16:13:34 -304.538046 0.822744 BFGS: 18 16:13:35 -304.563149 0.682123 BFGS: 19 16:13:35 -304.582622 0.490159 BFGS: 20 16:13:35 -304.596037 0.266316 BFGS: 21 16:13:36 -304.602583 0.230026 BFGS: 22 16:13:36 -304.605970 0.224149 BFGS: 23 16:13:37 -304.617509 0.197801 BFGS: 24 16:13:37 -304.634969 0.221935 BFGS: 25 16:13:38 -304.650940 0.271283 BFGS: 26 16:13:38 -304.666633 0.296443 BFGS: 27 16:13:38 -304.681998 0.317267 BFGS: 28 16:13:39 -304.696999 0.321230 BFGS: 29 16:13:39 -304.711627 0.300890 BFGS: 30 16:13:39 -304.723659 0.264281 BFGS: 31 16:13:40 -304.728671 0.205003 BFGS: 32 16:13:40 -304.731478 0.159454 BFGS: 33 16:13:40 -304.733262 0.156910 BFGS: 34 16:13:41 -304.736566 0.151288 BFGS: 35 16:13:41 -304.743679 0.192470 BFGS: 36 16:13:42 -304.763776 0.193505 BFGS: 37 16:13:42 -304.777991 0.156652 BFGS: 38 16:13:42 -304.787812 0.104535 BFGS: 39 16:13:43 -304.795282 0.161126 BFGS: 40 16:13:43 -304.801802 0.224791 BFGS: 41 16:13:44 -304.808652 0.293334 BFGS: 42 16:13:44 -304.824062 0.375732 BFGS: 43 16:13:44 -304.851407 0.435590 BFGS: 44 16:13:44 -304.890483 0.532602 BFGS: 45 16:13:45 -304.937777 0.555392 BFGS: 46 16:13:45 -304.974122 0.749628 BFGS: 47 16:13:45 -304.994934 0.667410 BFGS: 48 16:13:46 -304.971600 0.765684 BFGS: 49 16:13:46 -305.029931 0.736899 BFGS: 50 16:13:46 -305.039808 0.717124 BFGS: 51 16:13:47 -305.049583 0.701764 BFGS: 52 16:13:47 -305.058801 0.712581 BFGS: 53 16:13:47 -305.089769 0.772009 BFGS: 54 16:13:48 -305.112149 0.937185 BFGS: 55 16:13:48 -305.139291 0.916624 BFGS: 56 16:13:48 -305.208379 0.813905 BFGS: 57 16:13:49 -305.244137 0.658252 BFGS: 58 16:13:49 -305.229986 0.320696 BFGS: 59 16:13:50 -305.283353 0.136494 BFGS: 60 16:13:50 -305.238363 0.089067 BFGS: 61 16:13:50 -305.239740 0.082224 BFGS: 62 16:13:50 -305.285546 0.101125 BFGS: 63 16:13:51 -305.262634 0.083998 BFGS: 64 16:13:51 -305.241548 0.076700 BFGS: 65 16:13:52 -305.243903 0.098808 BFGS: 66 16:13:52 -305.246839 0.120084 BFGS: 67 16:13:52 -305.250549 0.143770 BFGS: 68 16:13:53 -305.255177 0.158030 BFGS: 69 16:13:53 -305.260385 0.156209 BFGS: 70 16:13:53 -305.265655 0.139135 BFGS: 71 16:13:53 -305.270333 0.106962 BFGS: 72 16:13:53 -305.273648 0.058464 BFGS: 73 16:13:53 -305.274594 0.021740 BFGS: 74 16:13:53 -305.274720 0.012395 BFGS: 75 16:13:53 -305.274807 0.001626 BFGS: 76 16:13:54 -305.274802 0.000707 BFGS: 77 16:13:54 -305.274796 0.000404 BFGS: 78 16:13:54 -305.274795 0.000129 BFGS: 79 16:13:54 -305.274795 0.000014 BFGS: 80 16:13:54 -305.274795 0.000002 BFGS: 81 16:13:54 -305.274795 0.000000 BFGS: 82 16:13:54 -305.274795 0.000000 BFGS: 83 16:13:54 -305.274795 0.000000 Minimization converged after 83 steps. Maximum force component: 1.0767400548220526e-09 eV/Angstrom Maximum stress component: 3.219914242384472e-12 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[7.72995847e-33 2.16262371e-32 5.72501649e-01] [5.00000000e-01 5.00000000e-01 7.25016485e-02] [0.00000000e+00 5.00000000e-01 8.22501649e-01] [5.00000000e-01 0.00000000e+00 3.22501649e-01] [5.00000000e-01 1.30686156e-32 1.77498351e-01] [0.00000000e+00 5.00000000e-01 6.77498351e-01] [5.00000000e-01 5.00000000e-01 9.27498351e-01] [0.00000000e+00 2.66679365e-32 4.27498351e-01] [1.29820916e-32 0.00000000e+00 8.22088553e-01] [5.00000000e-01 5.00000000e-01 3.22088553e-01] [2.41632182e-34 5.00000000e-01 7.20885529e-02] [5.00000000e-01 5.82448961e-32 5.72088553e-01] [5.00000000e-01 5.67854568e-32 9.27911447e-01] [0.00000000e+00 5.00000000e-01 4.27911447e-01] [5.00000000e-01 5.00000000e-01 6.77911447e-01] [0.00000000e+00 4.25227545e-32 1.77911447e-01] [7.45836766e-01 2.54163234e-01 3.47725524e-32] [7.54163234e-01 2.45836766e-01 5.00000000e-01] [7.45836766e-01 2.45836766e-01 2.50000000e-01] [7.54163234e-01 2.54163234e-01 7.50000000e-01] [2.45836766e-01 7.54163234e-01 5.00000000e-01] [2.54163234e-01 7.45836766e-01 0.00000000e+00] [2.45836766e-01 7.45836766e-01 7.50000000e-01] [2.54163234e-01 7.54163234e-01 2.50000000e-01] [7.03353489e-01 2.50000000e-01 1.25000000e-01] [7.96646511e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 2.03353489e-01 3.75000000e-01] [7.50000000e-01 2.96646511e-01 8.75000000e-01] [2.03353489e-01 7.50000000e-01 6.25000000e-01] [2.96646511e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 7.03353489e-01 8.75000000e-01] [2.50000000e-01 7.96646511e-01 3.75000000e-01] [7.48448616e-01 3.81110258e-01 6.48024419e-02] [7.51551384e-01 1.18889742e-01 5.64802442e-01] [6.18889742e-01 2.48448616e-01 3.14802442e-01] [8.81110258e-01 2.51551384e-01 8.14802442e-01] [7.51551384e-01 3.81110258e-01 6.85197558e-01] [7.48448616e-01 1.18889742e-01 1.85197558e-01] [8.81110258e-01 2.48448616e-01 4.35197558e-01] [6.18889742e-01 2.51551384e-01 9.35197558e-01] [2.48448616e-01 8.81110258e-01 5.64802442e-01] [2.51551384e-01 6.18889742e-01 6.48024419e-02] [1.18889742e-01 7.48448616e-01 8.14802442e-01] [3.81110258e-01 7.51551384e-01 3.14802442e-01] [2.51551384e-01 8.81110258e-01 1.85197558e-01] [2.48448616e-01 6.18889742e-01 6.85197558e-01] [3.81110258e-01 7.48448616e-01 9.35197558e-01] [1.18889742e-01 7.51551384e-01 4.35197558e-01]] cellpar = Cell([[5.806402290789829, 8.575220192123061e-37, 1.8606441276848397e-38], [-1.4695608520543802e-35, 5.806402290789828, -2.3508460359521294e-18], [3.3575360431735543e-37, -1.0156350766396779e-17, 23.076784903168445]]) forces = [[ 4.58044377e-30 -9.12533460e-29 2.20513536e-10] [-1.14511094e-30 -9.93406920e-29 2.20513536e-10] [-9.16088753e-30 -9.47602482e-29 2.20513536e-10] [ 3.20834184e-48 -9.24700264e-29 2.20513536e-10] [-6.87066565e-30 9.70504701e-29 -2.20513536e-10] [ 4.58044377e-30 9.76230256e-29 -2.20513536e-10] [ 5.72555471e-31 1.00485803e-28 -2.20513536e-10] [ 1.03059985e-29 9.47602482e-29 -2.20513536e-10] [ 2.29022188e-30 8.83086645e-29 -2.05854550e-10] [-1.14511094e-30 8.78792479e-29 -2.05854550e-10] [-1.14511094e-30 9.11714418e-29 -2.05854550e-10] [-6.87066565e-30 9.34616637e-29 -2.05854550e-10] [-1.71766641e-30 -9.05988864e-29 2.05854550e-10] [-2.86277735e-30 -9.80421075e-29 2.05854550e-10] [-2.29022188e-30 -8.94537754e-29 2.05854550e-10] [-3.43533283e-30 -9.48930524e-29 2.05854550e-10] [ 2.85355195e-10 -2.85355195e-10 -1.75737827e-28] [-2.85355195e-10 2.85355195e-10 -4.06802123e-28] [ 2.85355195e-10 2.85355195e-10 1.04954775e-27] [-2.85355195e-10 -2.85355195e-10 -4.67007802e-28] [ 2.85355195e-10 -2.85355195e-10 -1.75737827e-28] [-2.85355195e-10 2.85355195e-10 -6.98072098e-28] [ 2.85355195e-10 2.85355195e-10 4.67007802e-28] [-2.85355195e-10 -2.85355195e-10 -4.67007802e-28] [-3.27161960e-10 7.98740578e-47 -2.91269975e-28] [ 3.27161960e-10 -7.98740578e-47 2.91269975e-28] [-3.66435501e-29 -3.27161960e-10 7.14998460e-28] [ 3.66435501e-29 3.27161960e-10 1.03262139e-27] [-3.27161960e-10 -1.12412696e-46 1.45634987e-28] [ 3.27161960e-10 -3.36256396e-46 8.73809925e-28] [-3.66435501e-29 -3.27161960e-10 1.29753841e-27] [ 3.66435501e-29 3.27161960e-10 4.50081439e-28] [ 1.07674005e-09 6.84876581e-10 -3.62661508e-10] [-1.07674005e-09 -6.84876581e-10 -3.62661508e-10] [-6.84876581e-10 1.07674005e-09 -3.62661508e-10] [ 6.84876581e-10 -1.07674005e-09 -3.62661508e-10] [-1.07674005e-09 6.84876581e-10 3.62661508e-10] [ 1.07674005e-09 -6.84876581e-10 3.62661508e-10] [ 6.84876581e-10 1.07674005e-09 3.62661508e-10] [-6.84876581e-10 -1.07674005e-09 3.62661508e-10] [ 1.07674005e-09 6.84876581e-10 -3.62661508e-10] [-1.07674005e-09 -6.84876581e-10 -3.62661508e-10] [-6.84876581e-10 1.07674005e-09 -3.62661508e-10] [ 6.84876581e-10 -1.07674005e-09 -3.62661508e-10] [-1.07674005e-09 6.84876581e-10 3.62661508e-10] [ 1.07674005e-09 -6.84876581e-10 3.62661508e-10] [ 6.84876581e-10 1.07674005e-09 3.62661508e-10] [-6.84876581e-10 -1.07674005e-09 3.62661508e-10]] stress = [-3.21991424e-12 -3.21991424e-12 1.12556093e-12 -7.43266363e-29 3.05520645e-49 2.05803214e-63] energy per atom = -6.263884949833639 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0