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 16:31:30 -181.789587 7.605114 BFGS: 1 16:31:30 -185.929990 6.290339 BFGS: 2 16:31:30 -188.751323 4.996484 BFGS: 3 16:31:30 -190.795322 3.922085 BFGS: 4 16:31:30 -192.429521 3.322648 BFGS: 5 16:31:30 -193.577052 4.706868 BFGS: 6 16:31:30 -194.177143 2.674731 BFGS: 7 16:31:30 -194.790678 2.233403 BFGS: 8 16:31:30 -195.246529 1.071978 BFGS: 9 16:31:31 -195.650219 1.374932 BFGS: 10 16:31:31 -195.768707 6.175018 BFGS: 11 16:31:31 -195.645302 9.272225 BFGS: 12 16:31:31 -196.010164 2.138206 BFGS: 13 16:31:31 -196.193028 4.200827 BFGS: 14 16:31:31 -196.362805 2.540773 BFGS: 15 16:31:32 -196.563683 2.092120 BFGS: 16 16:31:32 -196.720694 1.789416 BFGS: 17 16:31:32 -196.797899 1.103076 BFGS: 18 16:31:32 -196.874913 1.300982 BFGS: 19 16:31:32 -196.949432 1.365313 BFGS: 20 16:31:32 -197.022978 1.361930 BFGS: 21 16:31:32 -197.093543 1.335655 BFGS: 22 16:31:32 -197.161613 1.284577 BFGS: 23 16:31:33 -197.226498 1.237582 BFGS: 24 16:31:33 -197.288610 1.185546 BFGS: 25 16:31:33 -197.347027 1.129811 BFGS: 26 16:31:33 -197.402604 1.071567 BFGS: 27 16:31:33 -197.454147 1.012069 BFGS: 28 16:31:33 -197.504207 0.950442 BFGS: 29 16:31:33 -197.548524 0.885735 BFGS: 30 16:31:34 -197.589892 0.830291 BFGS: 31 16:31:34 -197.627162 0.757305 BFGS: 32 16:31:34 -197.661614 0.703708 BFGS: 33 16:31:34 -197.692070 0.625518 BFGS: 34 16:31:34 -197.719657 0.571618 BFGS: 35 16:31:34 -197.743063 0.489132 BFGS: 36 16:31:34 -197.763890 0.432464 BFGS: 37 16:31:34 -197.781206 0.347373 BFGS: 38 16:31:34 -197.795125 0.285290 BFGS: 39 16:31:34 -197.805777 0.247125 BFGS: 40 16:31:34 -197.813662 0.221140 BFGS: 41 16:31:34 -197.818072 0.169020 BFGS: 42 16:31:34 -197.819950 0.138410 BFGS: 43 16:31:35 -197.820627 0.119209 BFGS: 44 16:31:35 -197.823211 0.255858 BFGS: 45 16:31:35 -197.827609 0.458232 BFGS: 46 16:31:35 -197.833535 0.599904 BFGS: 47 16:31:35 -197.839364 0.556073 BFGS: 48 16:31:35 -197.845655 0.353821 BFGS: 49 16:31:35 -197.851066 0.144618 BFGS: 50 16:31:35 -197.854196 0.050178 BFGS: 51 16:31:35 -197.854794 0.016164 BFGS: 52 16:31:35 -197.854776 0.002806 BFGS: 53 16:31:35 -197.854764 0.003252 BFGS: 54 16:31:36 -197.854761 0.001855 BFGS: 55 16:31:36 -197.854763 0.000435 BFGS: 56 16:31:36 -197.854763 0.000028 BFGS: 57 16:31:36 -197.854764 0.000002 BFGS: 58 16:31:36 -197.854764 0.000001 BFGS: 59 16:31:36 -197.854764 0.000000 BFGS: 60 16:31:36 -197.854764 0.000000 BFGS: 61 16:31:36 -197.854764 0.000000 Minimization converged after 61 steps. Maximum force component: 5.116219955307106e-09 eV/Angstrom Maximum stress component: 1.3661939352000734e-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 0.00000000e+00] [1.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 3.40351732e-53] [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([[12.066486058233224, 3.199122519510574e-17, -3.157038841799223e-36], [-6.033243029116612, 10.449883460840727, 5.5780944388779034e-36], [-3.986842233582631e-35, -5.852966378162318e-35, 4.908092971996308]]) 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] [-2.14847316e-09 1.24042156e-09 4.95590741e-28] [ 1.27710390e-26 -2.48084311e-09 1.65196914e-28] [ 2.14847316e-09 1.24042156e-09 -1.65196914e-28] [ 2.14847316e-09 -1.24042156e-09 -4.95590741e-28] [ 9.23451619e-26 2.48084311e-09 -1.65196914e-28] [-2.14847316e-09 -1.24042156e-09 1.65196914e-28] [ 2.75916772e-09 -1.59300623e-09 -1.33160544e-45] [-4.30688967e-21 3.18601245e-09 1.09532162e-21] [-2.75916772e-09 -1.59300623e-09 1.12195116e-46] [-2.75916772e-09 1.59300623e-09 1.33160544e-45] [ 4.30688967e-21 -3.18601245e-09 -1.09532162e-21] [ 2.75916772e-09 1.59300623e-09 -1.12195116e-46] [ 1.15871458e-09 -6.68984174e-10 1.03248071e-29] [ 3.26324986e-26 1.33796835e-09 5.12092293e-46] [-1.15871458e-09 -6.68984174e-10 4.71164243e-47] [-1.15871458e-09 6.68984174e-10 -8.38890577e-30] [-1.36030075e-25 -1.33796835e-09 7.74360533e-30] [ 1.15871458e-09 6.68984174e-10 -4.71164243e-47] [-4.76837001e-09 1.97338079e-09 -1.32823014e-09] [ 6.75187112e-10 -5.11621996e-09 -1.32823014e-09] [ 4.09318290e-09 3.14283917e-09 -1.32823014e-09] [-4.09318290e-09 3.14283917e-09 1.32823014e-09] [ 4.76837001e-09 1.97338079e-09 1.32823014e-09] [-6.75187112e-10 -5.11621996e-09 1.32823014e-09] [ 4.76837001e-09 -1.97338079e-09 1.32823014e-09] [-6.75187112e-10 5.11621996e-09 1.32823014e-09] [-4.09318290e-09 -3.14283917e-09 1.32823014e-09] [ 4.09318290e-09 -3.14283917e-09 -1.32823014e-09] [-4.76837001e-09 -1.97338079e-09 -1.32823014e-09] [ 6.75187112e-10 5.11621996e-09 -1.32823014e-09]] stress = [-2.41727462e-11 -2.41727462e-11 -1.36619394e-10 -1.67998300e-28 2.90981590e-28 7.89364056e-27] energy per atom = -5.399959032297409 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0