element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC18_5_3c_ac Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.582', '0.58252156', '0.63768352', '89.569', '0.47191332', '0.57014089', '0.15869749', '0.21755676', '0.36308617', '0.78328976', '0.11419915', '0.20577736', '0.051991382', '0.46025743', '0.26680352', '0.26211387', '0.66648872'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.42985911 0.15869749 0.78244324] [0.63691383 0.78328976 0.88580085] [0.79422264 0.05199138 0.53974257] [0. 0.47191332 0. ] [0.73319648 0.26211387 0.33351128]] spacegroup = 5 cell = [[8.582, 0, 0], [0, 4.9992, 0], [0.041166528761494, 0, 5.4724451643584]] ========================================= Step Time Energy fmax BFGS: 0 15:06:12 -117.798450 0.541836 BFGS: 1 15:06:12 -117.844253 0.400561 BFGS: 2 15:06:12 -117.903382 0.323740 BFGS: 3 15:06:13 -117.928292 0.210132 BFGS: 4 15:06:13 -117.933787 0.186516 BFGS: 5 15:06:13 -117.940902 0.214143 BFGS: 6 15:06:13 -117.947893 0.207546 BFGS: 7 15:06:13 -117.959323 0.180500 BFGS: 8 15:06:14 -117.963253 0.099451 BFGS: 9 15:06:14 -117.965645 0.090765 BFGS: 10 15:06:15 -117.967332 0.100268 BFGS: 11 15:06:15 -117.971420 0.152121 BFGS: 12 15:06:15 -117.979506 0.236575 BFGS: 13 15:06:16 -117.989367 0.315392 BFGS: 14 15:06:16 -118.000485 0.268536 BFGS: 15 15:06:17 -118.008500 0.164318 BFGS: 16 15:06:17 -118.011220 0.093638 BFGS: 17 15:06:17 -118.013628 0.092023 BFGS: 18 15:06:18 -118.015364 0.063975 BFGS: 19 15:06:18 -118.016206 0.058233 BFGS: 20 15:06:18 -118.016839 0.052807 BFGS: 21 15:06:18 -118.017528 0.058096 BFGS: 22 15:06:19 -118.018565 0.068472 BFGS: 23 15:06:19 -118.019406 0.051268 BFGS: 24 15:06:19 -118.019732 0.025710 BFGS: 25 15:06:19 -118.019826 0.026107 BFGS: 26 15:06:19 -118.019926 0.023792 BFGS: 27 15:06:20 -118.020071 0.037190 BFGS: 28 15:06:20 -118.020226 0.032926 BFGS: 29 15:06:20 -118.020342 0.017762 BFGS: 30 15:06:21 -118.020430 0.016225 BFGS: 31 15:06:21 -118.020526 0.018605 BFGS: 32 15:06:21 -118.020605 0.018398 BFGS: 33 15:06:22 -118.020631 0.012013 BFGS: 34 15:06:22 -118.020629 0.010035 BFGS: 35 15:06:22 -118.020631 0.009174 BFGS: 36 15:06:22 -118.020648 0.014426 BFGS: 37 15:06:23 -118.020693 0.016962 BFGS: 38 15:06:23 -118.020762 0.015253 BFGS: 39 15:06:23 -118.020838 0.012453 BFGS: 40 15:06:24 -118.020914 0.015011 BFGS: 41 15:06:24 -118.020983 0.020147 BFGS: 42 15:06:24 -118.021010 0.017111 BFGS: 43 15:06:25 -118.020995 0.006824 BFGS: 44 15:06:25 -118.020982 0.002289 BFGS: 45 15:06:25 -118.020980 0.002387 BFGS: 46 15:06:26 -118.020980 0.002411 BFGS: 47 15:06:26 -118.020979 0.002403 BFGS: 48 15:06:26 -118.020980 0.002873 BFGS: 49 15:06:26 -118.020983 0.004012 BFGS: 50 15:06:27 -118.020990 0.003859 BFGS: 51 15:06:27 -118.020997 0.001998 BFGS: 52 15:06:27 -118.021001 0.000407 BFGS: 53 15:06:28 -118.021001 0.000026 BFGS: 54 15:06:28 -118.021001 0.000017 BFGS: 55 15:06:28 -118.021001 0.000017 BFGS: 56 15:06:28 -118.021001 0.000017 BFGS: 57 15:06:29 -118.021001 0.000017 BFGS: 58 15:06:29 -118.021001 0.000016 BFGS: 59 15:06:29 -118.021001 0.000017 BFGS: 60 15:06:29 -118.021001 0.000016 BFGS: 61 15:06:30 -118.021001 0.000008 BFGS: 62 15:06:30 -118.021001 0.000001 BFGS: 63 15:06:30 -118.021001 0.000000 BFGS: 64 15:06:30 -118.021001 0.000000 BFGS: 65 15:06:31 -118.021001 0.000000 Minimization converged after 65 steps. Maximum force component: 6.153673721376691e-10 eV/Angstrom Maximum stress component: 1.9906759310710027e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.35666996e-01 1.56228889e-01 7.77257858e-01] [5.64333004e-01 1.56228889e-01 2.22742142e-01] [9.35666996e-01 6.56228889e-01 7.77257858e-01] [6.43330043e-02 6.56228889e-01 2.22742142e-01] [6.41816706e-01 7.82599445e-01 8.91850611e-01] [3.58183294e-01 7.82599445e-01 1.08149389e-01] [1.41816706e-01 2.82599445e-01 8.91850611e-01] [8.58183294e-01 2.82599445e-01 1.08149389e-01] [7.93206402e-01 5.68729059e-02 5.43840391e-01] [2.06793598e-01 5.68729059e-02 4.56159609e-01] [2.93206402e-01 5.56872906e-01 5.43840391e-01] [7.06793598e-01 5.56872906e-01 4.56159609e-01] [2.06207820e-16 4.68174171e-01 1.62300104e-16] [5.00000000e-01 9.68174171e-01 1.61452163e-16] [7.30658329e-01 2.62260838e-01 3.31130672e-01] [2.69341671e-01 2.62260838e-01 6.68869328e-01] [2.30658329e-01 7.62260838e-01 3.31130672e-01] [7.69341671e-01 7.62260838e-01 6.68869328e-01]] cellpar = Cell([[8.431331214948651, -3.0316473449319964e-18, -0.053445198044290876], [-1.7759085231959245e-18, 4.930467900538106, -9.593159638022336e-19], [0.006402642058624662, -1.0564348267450754e-18, 5.350722617453928]]) forces = [[-1.00590286e-10 4.25913901e-11 -3.33408820e-10] [ 1.00590286e-10 4.25913901e-11 3.33408820e-10] [-1.00590286e-10 4.25913901e-11 -3.33408820e-10] [ 1.00590286e-10 4.25913901e-11 3.33408820e-10] [ 5.18819444e-11 -5.02325453e-10 -2.10772078e-10] [-5.18819444e-11 -5.02325453e-10 2.10772078e-10] [ 5.18819444e-11 -5.02325453e-10 -2.10772078e-10] [-5.18819444e-11 -5.02325453e-10 2.10772078e-10] [-9.84158828e-11 1.75090342e-10 -3.09929459e-10] [ 9.84158828e-11 1.75090342e-10 3.09929459e-10] [-9.84158828e-11 1.75090342e-10 -3.09929459e-10] [ 9.84158828e-11 1.75090342e-10 3.09929459e-10] [-2.21649584e-28 6.15367372e-10 -1.19731384e-28] [-2.21649584e-28 6.15367372e-10 -1.19731384e-28] [-2.05394831e-10 -2.30377652e-11 1.70807037e-10] [ 2.05394831e-10 -2.30377652e-11 -1.70807037e-10] [-2.05394831e-10 -2.30377652e-11 1.70807037e-10] [ 2.05394831e-10 -2.30377652e-11 -1.70807037e-10]] stress = [-6.39406801e-12 1.92848030e-12 -1.99067593e-11 5.72767759e-28 1.93979479e-11 -3.70542379e-28] energy per atom = -6.460715652184933 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0