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 11:38:55 -117.798450 0.5418 BFGS: 1 11:38:55 -117.844253 0.4006 BFGS: 2 11:38:55 -117.903382 0.3237 BFGS: 3 11:38:55 -117.928292 0.2101 BFGS: 4 11:38:55 -117.933787 0.1865 BFGS: 5 11:38:56 -117.940902 0.2141 BFGS: 6 11:38:56 -117.947893 0.2075 BFGS: 7 11:38:56 -117.959323 0.1805 BFGS: 8 11:38:56 -117.963253 0.0995 BFGS: 9 11:38:56 -117.965645 0.0908 BFGS: 10 11:38:56 -117.967332 0.1003 BFGS: 11 11:38:56 -117.971420 0.1521 BFGS: 12 11:38:56 -117.979506 0.2366 BFGS: 13 11:38:56 -117.989367 0.3154 BFGS: 14 11:38:56 -118.000485 0.2685 BFGS: 15 11:38:56 -118.008500 0.1643 BFGS: 16 11:38:56 -118.011220 0.0936 BFGS: 17 11:38:56 -118.013628 0.0920 BFGS: 18 11:38:56 -118.015364 0.0640 BFGS: 19 11:38:56 -118.016206 0.0582 BFGS: 20 11:38:56 -118.016839 0.0528 BFGS: 21 11:38:56 -118.017528 0.0581 BFGS: 22 11:38:56 -118.018565 0.0685 BFGS: 23 11:38:56 -118.019406 0.0513 BFGS: 24 11:38:56 -118.019732 0.0257 BFGS: 25 11:38:56 -118.019826 0.0261 BFGS: 26 11:38:56 -118.019926 0.0238 BFGS: 27 11:38:56 -118.020071 0.0372 BFGS: 28 11:38:56 -118.020226 0.0329 BFGS: 29 11:38:56 -118.020342 0.0178 BFGS: 30 11:38:56 -118.020430 0.0162 BFGS: 31 11:38:56 -118.020526 0.0186 BFGS: 32 11:38:56 -118.020605 0.0184 BFGS: 33 11:38:56 -118.020631 0.0120 BFGS: 34 11:38:56 -118.020629 0.0100 BFGS: 35 11:38:57 -118.020631 0.0092 BFGS: 36 11:38:57 -118.020648 0.0144 BFGS: 37 11:38:57 -118.020693 0.0170 BFGS: 38 11:38:57 -118.020762 0.0153 BFGS: 39 11:38:57 -118.020838 0.0125 BFGS: 40 11:38:57 -118.020914 0.0150 BFGS: 41 11:38:57 -118.020983 0.0201 BFGS: 42 11:38:57 -118.021010 0.0171 BFGS: 43 11:38:57 -118.020995 0.0068 BFGS: 44 11:38:57 -118.020982 0.0023 BFGS: 45 11:38:57 -118.020980 0.0024 BFGS: 46 11:38:57 -118.020980 0.0024 BFGS: 47 11:38:57 -118.020979 0.0024 BFGS: 48 11:38:57 -118.020980 0.0029 BFGS: 49 11:38:57 -118.020983 0.0040 BFGS: 50 11:38:57 -118.020990 0.0039 BFGS: 51 11:38:57 -118.020997 0.0020 BFGS: 52 11:38:57 -118.021001 0.0004 BFGS: 53 11:38:57 -118.021001 0.0000 BFGS: 54 11:38:57 -118.021001 0.0000 BFGS: 55 11:38:57 -118.021001 0.0000 BFGS: 56 11:38:57 -118.021001 0.0000 BFGS: 57 11:38:57 -118.021001 0.0000 BFGS: 58 11:38:57 -118.021001 0.0000 BFGS: 59 11:38:57 -118.021001 0.0000 BFGS: 60 11:38:57 -118.021001 0.0000 BFGS: 61 11:38:57 -118.021001 0.0000 BFGS: 62 11:38:57 -118.021001 0.0000 BFGS: 63 11:38:57 -118.021001 0.0000 BFGS: 64 11:38:58 -118.021001 0.0000 BFGS: 65 11:38:58 -118.021001 0.0000 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