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 15:54:50 -181.789587 7.6051 BFGS: 1 15:54:50 -185.929990 6.2903 BFGS: 2 15:54:50 -188.751323 4.9965 BFGS: 3 15:54:50 -190.795322 3.9221 BFGS: 4 15:54:50 -192.429521 3.3226 BFGS: 5 15:54:50 -193.577052 4.7069 BFGS: 6 15:54:50 -194.177143 2.6747 BFGS: 7 15:54:50 -194.790678 2.2334 BFGS: 8 15:54:50 -195.246529 1.0720 BFGS: 9 15:54:50 -195.650219 1.3749 BFGS: 10 15:54:50 -195.768707 6.1750 BFGS: 11 15:54:50 -195.645302 9.2722 BFGS: 12 15:54:50 -196.010164 2.1382 BFGS: 13 15:54:51 -196.193028 4.2008 BFGS: 14 15:54:51 -196.362805 2.5408 BFGS: 15 15:54:51 -196.563683 2.0921 BFGS: 16 15:54:51 -196.720694 1.7894 BFGS: 17 15:54:51 -196.797899 1.1031 BFGS: 18 15:54:51 -196.874913 1.3010 BFGS: 19 15:54:51 -196.949432 1.3653 BFGS: 20 15:54:51 -197.022979 1.3619 BFGS: 21 15:54:51 -197.093543 1.3357 BFGS: 22 15:54:51 -197.161613 1.2846 BFGS: 23 15:54:51 -197.226498 1.2376 BFGS: 24 15:54:51 -197.288610 1.1855 BFGS: 25 15:54:51 -197.347027 1.1298 BFGS: 26 15:54:51 -197.402604 1.0716 BFGS: 27 15:54:51 -197.454147 1.0121 BFGS: 28 15:54:51 -197.504207 0.9504 BFGS: 29 15:54:51 -197.548524 0.8857 BFGS: 30 15:54:51 -197.589892 0.8303 BFGS: 31 15:54:51 -197.627162 0.7573 BFGS: 32 15:54:51 -197.661614 0.7037 BFGS: 33 15:54:51 -197.692070 0.6255 BFGS: 34 15:54:51 -197.719657 0.5716 BFGS: 35 15:54:51 -197.743063 0.4891 BFGS: 36 15:54:51 -197.763890 0.4325 BFGS: 37 15:54:51 -197.781206 0.3474 BFGS: 38 15:54:51 -197.795125 0.2853 BFGS: 39 15:54:51 -197.805777 0.2471 BFGS: 40 15:54:51 -197.813662 0.2211 BFGS: 41 15:54:51 -197.818072 0.1690 BFGS: 42 15:54:51 -197.819950 0.1384 BFGS: 43 15:54:51 -197.820627 0.1192 BFGS: 44 15:54:51 -197.823211 0.2559 BFGS: 45 15:54:51 -197.827609 0.4582 BFGS: 46 15:54:52 -197.833535 0.5999 BFGS: 47 15:54:52 -197.839364 0.5561 BFGS: 48 15:54:52 -197.845655 0.3538 BFGS: 49 15:54:52 -197.851066 0.1446 BFGS: 50 15:54:52 -197.854196 0.0502 BFGS: 51 15:54:52 -197.854794 0.0162 BFGS: 52 15:54:52 -197.854776 0.0028 BFGS: 53 15:54:52 -197.854764 0.0033 BFGS: 54 15:54:52 -197.854761 0.0019 BFGS: 55 15:54:52 -197.854763 0.0004 BFGS: 56 15:54:52 -197.854763 0.0000 BFGS: 57 15:54:52 -197.854764 0.0000 BFGS: 58 15:54:52 -197.854764 0.0000 BFGS: 59 15:54:52 -197.854764 0.0000 BFGS: 60 15:54:52 -197.854764 0.0000 BFGS: 61 15:54:52 -197.854764 0.0000 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