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 16:30:38 -71.330033 2.2546 BFGS: 1 16:30:38 -71.621072 1.5244 BFGS: 2 16:30:38 -71.933485 1.5424 BFGS: 3 16:30:38 -72.105040 1.5023 BFGS: 4 16:30:38 -72.225570 1.4221 BFGS: 5 16:30:38 -72.343189 1.3842 BFGS: 6 16:30:38 -72.467858 1.4932 BFGS: 7 16:30:38 -72.772233 1.8419 BFGS: 8 16:30:38 -72.879854 1.7589 BFGS: 9 16:30:38 -72.940341 1.1637 BFGS: 10 16:30:38 -72.984606 0.6761 BFGS: 11 16:30:38 -72.993994 0.5356 BFGS: 12 16:30:38 -73.002627 0.3575 BFGS: 13 16:30:39 -73.033992 0.6896 BFGS: 14 16:30:39 -73.062430 0.6180 BFGS: 15 16:30:39 -73.080678 0.3157 BFGS: 16 16:30:39 -73.084634 0.2660 BFGS: 17 16:30:39 -73.098196 0.5215 BFGS: 18 16:30:39 -73.110217 0.6439 BFGS: 19 16:30:39 -73.124102 0.6874 BFGS: 20 16:30:39 -73.138890 0.7037 BFGS: 21 16:30:39 -73.154216 0.7156 BFGS: 22 16:30:39 -73.169673 0.7028 BFGS: 23 16:30:39 -73.184942 0.6725 BFGS: 24 16:30:39 -73.199733 0.6285 BFGS: 25 16:30:39 -73.201868 0.5733 BFGS: 26 16:30:39 -73.202811 0.5105 BFGS: 27 16:30:39 -73.214516 0.4226 BFGS: 28 16:30:39 -73.224197 0.3230 BFGS: 29 16:30:39 -73.233835 0.2714 BFGS: 30 16:30:39 -73.241682 0.2354 BFGS: 31 16:30:39 -73.247634 0.2472 BFGS: 32 16:30:39 -73.251557 0.2292 BFGS: 33 16:30:39 -73.254756 0.2335 BFGS: 34 16:30:40 -73.264054 0.3132 BFGS: 35 16:30:40 -73.272707 0.2536 BFGS: 36 16:30:41 -73.278931 0.2654 BFGS: 37 16:30:41 -73.281064 0.1279 BFGS: 38 16:30:42 -73.282098 0.1285 BFGS: 39 16:30:42 -73.283840 0.2329 BFGS: 40 16:30:43 -73.287436 0.3795 BFGS: 41 16:30:43 -73.291001 0.5664 BFGS: 42 16:30:44 -73.297809 0.3746 BFGS: 43 16:30:45 -73.304426 0.2879 BFGS: 44 16:30:45 -73.310214 0.2101 BFGS: 45 16:30:46 -73.314506 0.1397 BFGS: 46 16:30:46 -73.317038 0.1569 BFGS: 47 16:30:47 -73.318153 0.1673 BFGS: 48 16:30:47 -73.318786 0.1672 BFGS: 49 16:30:48 -73.319106 0.1279 BFGS: 50 16:30:48 -73.319806 0.1128 BFGS: 51 16:30:49 -73.320559 0.1342 BFGS: 52 16:30:49 -73.321233 0.0951 BFGS: 53 16:30:49 -73.321429 0.0423 BFGS: 54 16:30:50 -73.321450 0.0471 BFGS: 55 16:30:50 -73.321463 0.0482 BFGS: 56 16:30:51 -73.321481 0.0538 BFGS: 57 16:30:51 -73.321493 0.0510 BFGS: 58 16:30:52 -73.321505 0.0485 BFGS: 59 16:30:52 -73.321510 0.0476 BFGS: 60 16:30:52 -73.321512 0.0467 BFGS: 61 16:30:53 -73.321514 0.0464 BFGS: 62 16:30:53 -73.321522 0.0452 BFGS: 63 16:30:54 -73.321537 0.0434 BFGS: 64 16:30:54 -73.321579 0.0393 BFGS: 65 16:30:55 -73.321666 0.0383 BFGS: 66 16:30:55 -73.321822 0.0394 BFGS: 67 16:30:56 -73.321993 0.0298 BFGS: 68 16:30:56 -73.322080 0.0098 BFGS: 69 16:30:57 -73.322092 0.0020 BFGS: 70 16:30:57 -73.322092 0.0007 BFGS: 71 16:30:58 -73.322091 0.0001 BFGS: 72 16:30:58 -73.322091 0.0000 BFGS: 73 16:30:58 -73.322091 0.0000 BFGS: 74 16:30:59 -73.322091 0.0000 BFGS: 75 16:30:59 -73.322091 0.0000 BFGS: 76 16:31:00 -73.322091 0.0000 BFGS: 77 16:31:00 -73.322091 0.0000 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