element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP12_13_abce_g Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.6809', '1.0008118', '2.0882309', '128.4621', '0.82999829', '0.84805255', '0.27391566', '0.55606765'] 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. 0. 0. ] [0.5 0.5 0. ] [0. 0.5 0. ] [0. 0.82999829 0.25 ] [0.84805255 0.27391566 0.55606765]] spacegroup = 13 cell = [[4.6809, 0, 0], [0, 4.6847, 0], [-6.0798945259744, 0, 7.6538616131353]] ========================================= Step Time Energy fmax BFGS: 0 14:56:16 -71.330033 2.254630 BFGS: 1 14:56:16 -71.621072 1.524391 BFGS: 2 14:56:16 -71.933485 1.542365 BFGS: 3 14:56:17 -72.105040 1.502282 BFGS: 4 14:56:17 -72.225570 1.422113 BFGS: 5 14:56:17 -72.343189 1.384195 BFGS: 6 14:56:18 -72.467858 1.493161 BFGS: 7 14:56:18 -72.772233 1.841932 BFGS: 8 14:56:18 -72.879854 1.758915 BFGS: 9 14:56:19 -72.940341 1.163671 BFGS: 10 14:56:19 -72.984606 0.676122 BFGS: 11 14:56:20 -72.993994 0.535618 BFGS: 12 14:56:20 -73.002627 0.357503 BFGS: 13 14:56:20 -73.033992 0.689621 BFGS: 14 14:56:21 -73.062430 0.618010 BFGS: 15 14:56:21 -73.080678 0.315661 BFGS: 16 14:56:21 -73.084634 0.266004 BFGS: 17 14:56:22 -73.098196 0.521469 BFGS: 18 14:56:22 -73.110217 0.643911 BFGS: 19 14:56:22 -73.124102 0.687405 BFGS: 20 14:56:23 -73.138890 0.703704 BFGS: 21 14:56:23 -73.154216 0.715562 BFGS: 22 14:56:23 -73.169673 0.702825 BFGS: 23 14:56:23 -73.184942 0.672497 BFGS: 24 14:56:24 -73.199733 0.628550 BFGS: 25 14:56:24 -73.201868 0.573289 BFGS: 26 14:56:24 -73.202811 0.510494 BFGS: 27 14:56:24 -73.214516 0.422605 BFGS: 28 14:56:25 -73.224197 0.323003 BFGS: 29 14:56:25 -73.233835 0.271433 BFGS: 30 14:56:25 -73.241682 0.235423 BFGS: 31 14:56:25 -73.247634 0.247211 BFGS: 32 14:56:25 -73.251557 0.229211 BFGS: 33 14:56:26 -73.254756 0.233534 BFGS: 34 14:56:26 -73.264054 0.313202 BFGS: 35 14:56:26 -73.272707 0.253583 BFGS: 36 14:56:26 -73.278931 0.265354 BFGS: 37 14:56:27 -73.281064 0.127897 BFGS: 38 14:56:27 -73.282098 0.128500 BFGS: 39 14:56:27 -73.283840 0.232915 BFGS: 40 14:56:27 -73.287436 0.379479 BFGS: 41 14:56:27 -73.291001 0.566383 BFGS: 42 14:56:28 -73.297809 0.374579 BFGS: 43 14:56:28 -73.304426 0.287924 BFGS: 44 14:56:28 -73.310214 0.210130 BFGS: 45 14:56:28 -73.314506 0.139657 BFGS: 46 14:56:28 -73.317038 0.156862 BFGS: 47 14:56:29 -73.318153 0.167335 BFGS: 48 14:56:29 -73.318786 0.167177 BFGS: 49 14:56:29 -73.319106 0.127942 BFGS: 50 14:56:29 -73.319806 0.112795 BFGS: 51 14:56:29 -73.320559 0.134182 BFGS: 52 14:56:30 -73.321233 0.095061 BFGS: 53 14:56:30 -73.321429 0.042288 BFGS: 54 14:56:30 -73.321450 0.047123 BFGS: 55 14:56:30 -73.321463 0.048177 BFGS: 56 14:56:30 -73.321481 0.053835 BFGS: 57 14:56:31 -73.321493 0.051048 BFGS: 58 14:56:31 -73.321505 0.048521 BFGS: 59 14:56:31 -73.321510 0.047621 BFGS: 60 14:56:31 -73.321512 0.046740 BFGS: 61 14:56:31 -73.321514 0.046410 BFGS: 62 14:56:32 -73.321522 0.045234 BFGS: 63 14:56:32 -73.321537 0.043445 BFGS: 64 14:56:32 -73.321579 0.039260 BFGS: 65 14:56:32 -73.321666 0.038256 BFGS: 66 14:56:32 -73.321822 0.039441 BFGS: 67 14:56:33 -73.321993 0.029752 BFGS: 68 14:56:33 -73.322080 0.009788 BFGS: 69 14:56:33 -73.322092 0.001955 BFGS: 70 14:56:33 -73.322092 0.000679 BFGS: 71 14:56:33 -73.322091 0.000138 BFGS: 72 14:56:34 -73.322091 0.000026 BFGS: 73 14:56:34 -73.322091 0.000004 BFGS: 74 14:56:34 -73.322091 0.000001 BFGS: 75 14:56:34 -73.322091 0.000000 BFGS: 76 14:56:34 -73.322091 0.000000 BFGS: 77 14:56:34 -73.322091 0.000000 Minimization converged after 77 steps. Maximum force component: 1.0420216809141991e-09 eV/Angstrom Maximum stress component: 1.7260217652523784e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.49305250e-33 5.00000000e-01 2.96711869e-33] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [1.00000000e+00 7.88381593e-01 2.50000000e-01] [1.00000000e+00 2.11618407e-01 7.50000000e-01] [8.22022917e-01 2.57661728e-01 5.58318260e-01] [1.77977083e-01 2.57661728e-01 9.41681740e-01] [1.77977083e-01 7.42338272e-01 4.41681740e-01] [8.22022917e-01 7.42338272e-01 5.83182605e-02]] cellpar = Cell([[4.410881180376878, 2.0773232341856726e-18, 0.2290969377976413], [4.288222149960757e-18, 4.421560404969245, 3.0185591365574275e-17], [-5.27899193529934, 4.2933354447245394e-17, 8.03417861984475]]) 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] [-1.61012044e-28 -1.66018563e-10 -1.13339365e-27] [ 1.76299968e-28 1.66018563e-10 1.12107940e-27] [ 1.32016854e-10 3.13726723e-10 1.04202168e-09] [-1.32016854e-10 3.13726723e-10 -1.04202168e-09] [-1.32016854e-10 -3.13726723e-10 -1.04202168e-09] [ 1.32016854e-10 -3.13726723e-10 1.04202168e-09]] stress = [ 1.72602177e-10 -1.15415198e-10 3.35656423e-11 -1.82990590e-29 7.29073097e-12 -2.34440456e-28] energy per atom = -6.014167649373338 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0