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 14:45:38 -117.798450 0.541836 BFGS: 1 14:45:38 -117.844253 0.400561 BFGS: 2 14:45:38 -117.903382 0.323740 BFGS: 3 14:45:38 -117.928292 0.210132 BFGS: 4 14:45:38 -117.933787 0.186516 BFGS: 5 14:45:38 -117.940902 0.214143 BFGS: 6 14:45:38 -117.947893 0.207546 BFGS: 7 14:45:38 -117.959323 0.180500 BFGS: 8 14:45:38 -117.963253 0.099451 BFGS: 9 14:45:38 -117.965645 0.090765 BFGS: 10 14:45:39 -117.967332 0.100268 BFGS: 11 14:45:39 -117.971420 0.152121 BFGS: 12 14:45:39 -117.979506 0.236575 BFGS: 13 14:45:39 -117.989367 0.315392 BFGS: 14 14:45:39 -118.000485 0.268536 BFGS: 15 14:45:40 -118.008500 0.164318 BFGS: 16 14:45:40 -118.011220 0.093638 BFGS: 17 14:45:40 -118.013628 0.092023 BFGS: 18 14:45:40 -118.015364 0.063975 BFGS: 19 14:45:40 -118.016206 0.058233 BFGS: 20 14:45:40 -118.016839 0.052807 BFGS: 21 14:45:40 -118.017528 0.058096 BFGS: 22 14:45:40 -118.018565 0.068472 BFGS: 23 14:45:40 -118.019406 0.051268 BFGS: 24 14:45:40 -118.019732 0.025710 BFGS: 25 14:45:40 -118.019826 0.026107 BFGS: 26 14:45:40 -118.019926 0.023792 BFGS: 27 14:45:40 -118.020071 0.037190 BFGS: 28 14:45:40 -118.020226 0.032926 BFGS: 29 14:45:40 -118.020342 0.017762 BFGS: 30 14:45:40 -118.020430 0.016225 BFGS: 31 14:45:40 -118.020526 0.018605 BFGS: 32 14:45:40 -118.020605 0.018398 BFGS: 33 14:45:40 -118.020631 0.012013 BFGS: 34 14:45:40 -118.020629 0.010035 BFGS: 35 14:45:40 -118.020631 0.009174 BFGS: 36 14:45:41 -118.020648 0.014426 BFGS: 37 14:45:41 -118.020693 0.016962 BFGS: 38 14:45:41 -118.020762 0.015253 BFGS: 39 14:45:41 -118.020838 0.012453 BFGS: 40 14:45:41 -118.020914 0.015011 BFGS: 41 14:45:42 -118.020983 0.020147 BFGS: 42 14:45:42 -118.021010 0.017111 BFGS: 43 14:45:42 -118.020995 0.006824 BFGS: 44 14:45:42 -118.020982 0.002289 BFGS: 45 14:45:42 -118.020980 0.002387 BFGS: 46 14:45:42 -118.020980 0.002411 BFGS: 47 14:45:42 -118.020979 0.002403 BFGS: 48 14:45:42 -118.020980 0.002873 BFGS: 49 14:45:42 -118.020983 0.004012 BFGS: 50 14:45:42 -118.020990 0.003859 BFGS: 51 14:45:42 -118.020997 0.001998 BFGS: 52 14:45:43 -118.021001 0.000407 BFGS: 53 14:45:43 -118.021001 0.000026 BFGS: 54 14:45:43 -118.021001 0.000017 BFGS: 55 14:45:43 -118.021001 0.000017 BFGS: 56 14:45:43 -118.021001 0.000017 BFGS: 57 14:45:43 -118.021001 0.000017 BFGS: 58 14:45:43 -118.021001 0.000016 BFGS: 59 14:45:43 -118.021001 0.000017 BFGS: 60 14:45:43 -118.021001 0.000016 BFGS: 61 14:45:43 -118.021001 0.000008 BFGS: 62 14:45:43 -118.021001 0.000001 BFGS: 63 14:45:43 -118.021001 0.000000 BFGS: 64 14:45:43 -118.021001 0.000000 BFGS: 65 14:45:44 -118.021001 0.000000 Minimization converged after 65 steps. Maximum force component: 6.122462463747278e-10 eV/Angstrom Maximum stress component: 1.9330618614227088e-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 1.62748967e-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([[8.43133121495854, 3.784779452661579e-18, -0.05344519804446804], [2.1880529985801422e-18, 4.930467900543507, 4.7320498723824625e-18], [0.006402642058562449, 5.232761101712432e-18, 5.35072261746029]]) forces = [[-1.35526674e-10 1.76947436e-11 -3.08349127e-10] [ 1.35526674e-10 1.76947436e-11 3.08349127e-10] [-1.35526674e-10 1.76947436e-11 -3.08349127e-10] [ 1.35526674e-10 1.76947436e-11 3.08349127e-10] [ 5.47745644e-11 -4.66960215e-10 -2.34564076e-10] [-5.47745644e-11 -4.66960215e-10 2.34564076e-10] [ 5.47745644e-11 -4.66960215e-10 -2.34564076e-10] [-5.47745644e-11 -4.66960215e-10 2.34564076e-10] [-1.34279590e-10 1.63544284e-10 -3.29106492e-10] [ 1.34279590e-10 1.63544284e-10 3.29106492e-10] [-1.34279590e-10 1.63544284e-10 -3.29106492e-10] [ 1.34279590e-10 1.63544284e-10 3.29106492e-10] [ 2.71703875e-28 6.12246246e-10 5.87607471e-28] [ 2.71703875e-28 6.12246246e-10 5.87607471e-28] [-2.12324105e-10 -2.04069813e-11 1.72063958e-10] [ 2.12324105e-10 -2.04069813e-11 -1.72063958e-10] [-2.12324105e-10 -2.04069813e-11 1.72063958e-10] [ 2.12324105e-10 -2.04069813e-11 -1.72063958e-10]] stress = [-2.72333572e-12 5.53321334e-12 -1.63108659e-11 -2.29336223e-28 1.93306186e-11 3.63584978e-28] energy per atom = -6.460715652184803 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0