element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_163_g3h_i Parameter names: ['a', 'c/a', '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: ['12.3658', '0.41613968', '0.604288', '0.40137096', '0.80057512', '0.62764253', '0.1402553', '0.48117432'] 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 = [[0.5 0. 0. ] [0.604288 0.395712 0.25 ] [0.40137096 0.59862904 0.25 ] [0.80057512 0.19942488 0.25 ] [0.8597447 0.48738723 0.48117432]] spacegroup = 163 cell = [[12.3658, 0, 0], [-6.1829, 10.709096938118, 0], [0, 0, 5.1459]] ========================================= Step Time Energy fmax BFGS: 0 15:05:05 -181.789587 7.605114 BFGS: 1 15:05:05 -185.929990 6.290339 BFGS: 2 15:05:05 -188.751323 4.996484 BFGS: 3 15:05:05 -190.795322 3.922085 BFGS: 4 15:05:06 -192.429521 3.322648 BFGS: 5 15:05:06 -193.577052 4.706868 BFGS: 6 15:05:06 -194.177143 2.674731 BFGS: 7 15:05:06 -194.790678 2.233403 BFGS: 8 15:05:06 -195.246529 1.071978 BFGS: 9 15:05:06 -195.650219 1.374932 BFGS: 10 15:05:06 -195.768707 6.175018 BFGS: 11 15:05:06 -195.645302 9.272225 BFGS: 12 15:05:06 -196.010164 2.138206 BFGS: 13 15:05:06 -196.193028 4.200827 BFGS: 14 15:05:06 -196.362805 2.540773 BFGS: 15 15:05:06 -196.563683 2.092120 BFGS: 16 15:05:06 -196.720694 1.789416 BFGS: 17 15:05:06 -196.797899 1.103076 BFGS: 18 15:05:07 -196.874913 1.300982 BFGS: 19 15:05:07 -196.949432 1.365313 BFGS: 20 15:05:07 -197.022979 1.361930 BFGS: 21 15:05:07 -197.093543 1.335655 BFGS: 22 15:05:07 -197.161613 1.284577 BFGS: 23 15:05:07 -197.226498 1.237582 BFGS: 24 15:05:07 -197.288610 1.185546 BFGS: 25 15:05:08 -197.347027 1.129811 BFGS: 26 15:05:08 -197.402604 1.071567 BFGS: 27 15:05:08 -197.454147 1.012069 BFGS: 28 15:05:08 -197.504207 0.950442 BFGS: 29 15:05:08 -197.548524 0.885735 BFGS: 30 15:05:08 -197.589892 0.830291 BFGS: 31 15:05:08 -197.627162 0.757305 BFGS: 32 15:05:08 -197.661614 0.703708 BFGS: 33 15:05:09 -197.692070 0.625518 BFGS: 34 15:05:09 -197.719657 0.571618 BFGS: 35 15:05:09 -197.743063 0.489132 BFGS: 36 15:05:09 -197.763890 0.432464 BFGS: 37 15:05:09 -197.781206 0.347373 BFGS: 38 15:05:09 -197.795125 0.285290 BFGS: 39 15:05:09 -197.805777 0.247125 BFGS: 40 15:05:10 -197.813662 0.221140 BFGS: 41 15:05:10 -197.818072 0.169020 BFGS: 42 15:05:10 -197.819950 0.138410 BFGS: 43 15:05:10 -197.820627 0.119209 BFGS: 44 15:05:10 -197.823211 0.255857 BFGS: 45 15:05:10 -197.827609 0.458232 BFGS: 46 15:05:10 -197.833535 0.599904 BFGS: 47 15:05:10 -197.839364 0.556073 BFGS: 48 15:05:10 -197.845655 0.353821 BFGS: 49 15:05:10 -197.851066 0.144618 BFGS: 50 15:05:10 -197.854196 0.050178 BFGS: 51 15:05:10 -197.854794 0.016164 BFGS: 52 15:05:10 -197.854776 0.002806 BFGS: 53 15:05:10 -197.854764 0.003252 BFGS: 54 15:05:10 -197.854761 0.001855 BFGS: 55 15:05:11 -197.854763 0.000435 BFGS: 56 15:05:11 -197.854763 0.000028 BFGS: 57 15:05:11 -197.854764 0.000002 BFGS: 58 15:05:11 -197.854764 0.000001 BFGS: 59 15:05:11 -197.854764 0.000000 BFGS: 60 15:05:11 -197.854764 0.000000 BFGS: 61 15:05:11 -197.854764 0.000000 Minimization converged after 61 steps. Maximum force component: 5.194490572773466e-09 eV/Angstrom Maximum stress component: 1.49410459349401e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 0.00000000e+00 5.44562771e-52] [1.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [6.00703161e-01 3.99296839e-01 2.50000000e-01] [6.00703161e-01 2.01406321e-01 2.50000000e-01] [7.98593679e-01 3.99296839e-01 2.50000000e-01] [3.99296839e-01 6.00703161e-01 7.50000000e-01] [3.99296839e-01 7.98593679e-01 7.50000000e-01] [2.01406321e-01 6.00703161e-01 7.50000000e-01] [4.12380094e-01 5.87619906e-01 2.50000000e-01] [4.12380094e-01 8.24760188e-01 2.50000000e-01] [1.75239812e-01 5.87619906e-01 2.50000000e-01] [5.87619906e-01 4.12380094e-01 7.50000000e-01] [5.87619906e-01 1.75239812e-01 7.50000000e-01] [8.24760188e-01 4.12380094e-01 7.50000000e-01] [7.93440702e-01 2.06559298e-01 2.50000000e-01] [7.93440702e-01 5.86881404e-01 2.50000000e-01] [4.13118596e-01 2.06559298e-01 2.50000000e-01] [2.06559298e-01 7.93440702e-01 7.50000000e-01] [2.06559298e-01 4.13118596e-01 7.50000000e-01] [5.86881404e-01 7.93440702e-01 7.50000000e-01] [8.66060222e-01 5.04394314e-01 4.77934475e-01] [4.95605686e-01 3.61665908e-01 4.77934475e-01] [6.38334092e-01 1.33939778e-01 4.77934475e-01] [4.95605686e-01 1.33939778e-01 2.20655247e-02] [6.38334092e-01 5.04394314e-01 2.20655247e-02] [8.66060222e-01 3.61665908e-01 2.20655247e-02] [1.33939778e-01 4.95605686e-01 5.22065525e-01] [5.04394314e-01 6.38334092e-01 5.22065525e-01] [3.61665908e-01 8.66060222e-01 5.22065525e-01] [5.04394314e-01 8.66060222e-01 9.77934475e-01] [3.61665908e-01 4.95605686e-01 9.77934475e-01] [1.33939778e-01 6.38334092e-01 9.77934475e-01]] cellpar = Cell([[12.066486057775082, 7.888095410914967e-18, -1.7863421670431256e-35], [-6.033243028887541, 10.449883460443989, 1.0351626965656367e-34], [3.2294890228730945e-35, 4.0157272007674234e-35, 4.908092972088802]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.16215151e-09 1.24831876e-09 8.25984569e-28] [-5.15068200e-26 -2.49663752e-09 -2.98128805e-28] [ 2.16215151e-09 1.24831876e-09 -3.30393827e-28] [ 2.16215151e-09 -1.24831876e-09 -8.25984569e-28] [ 5.15068200e-26 2.49663752e-09 -3.61368249e-28] [-2.16215151e-09 -1.24831876e-09 4.95590741e-28] [-2.28514563e-10 1.31932944e-10 -2.83311914e-21] [ 9.98734876e-22 -2.63865889e-10 2.07358338e-21] [ 2.28514563e-10 1.31932944e-10 8.55862043e-46] [ 2.28514563e-10 -1.31932944e-10 2.83311914e-21] [-9.98734876e-22 2.63865889e-10 -2.07358338e-21] [-2.28514563e-10 -1.31932944e-10 -8.55862043e-46] [ 1.38171467e-09 -7.97733338e-10 5.16240355e-30] [ 1.49597845e-25 1.59546668e-09 9.03420622e-30] [-1.38171467e-09 -7.97733338e-10 -5.17497497e-45] [-1.38171467e-09 7.97733338e-10 -6.45300444e-30] [-1.49597845e-25 -1.59546668e-09 2.06496142e-29] [ 1.38171467e-09 7.97733338e-10 -2.06496142e-29] [-4.81124357e-09 2.05566284e-09 -9.12968686e-10] [ 6.25365539e-10 -5.19449057e-09 -9.12968686e-10] [ 4.18587803e-09 3.13882773e-09 -9.12968686e-10] [-4.18587803e-09 3.13882773e-09 9.12968686e-10] [ 4.81124357e-09 2.05566284e-09 9.12968686e-10] [-6.25365539e-10 -5.19449057e-09 9.12968686e-10] [ 4.81124357e-09 -2.05566284e-09 9.12968686e-10] [-6.25365539e-10 5.19449057e-09 9.12968686e-10] [-4.18587803e-09 -3.13882773e-09 9.12968686e-10] [ 4.18587803e-09 -3.13882773e-09 -9.12968686e-10] [-4.81124357e-09 -2.05566284e-09 -9.12968686e-10] [ 6.25365539e-10 5.19449057e-09 -9.12968686e-10]] stress = [-9.18408954e-11 -9.18408954e-11 -1.49410459e-10 8.39991498e-29 -1.45490795e-28 1.06395346e-26] energy per atom = -5.399959032239711 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0