element(s): ['H', 'O', 'V'] AFLOW prototype label: A2B2C_oP10_58_g_g_a Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y2', 'x3', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.3715', '0.9130969', '0.61580564', '0.83648823', '0.49000188', '0.73383081', '0.65475916'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'O', 'V'] representative atom coordinates = [[0.83648823 0.49000188 0. ] [0.73383081 0.65475916 0. ] [0. 0. 0. ]] spacegroup = 58 cell = [[5.3715, 0, 0], [0, 4.9047, 0], [0, 0, 3.3078]] ========================================= Step Time Energy fmax BFGS: 0 13:23:01 -45.629137 3.8191 BFGS: 1 13:23:02 -46.519266 1.8085 BFGS: 2 13:23:02 -46.774317 1.1638 BFGS: 3 13:23:02 -46.872646 0.8125 BFGS: 4 13:23:02 -47.136193 2.3049 BFGS: 5 13:23:02 -47.368849 1.2690 BFGS: 6 13:23:02 -47.256716 2.0716 BFGS: 7 13:23:02 -47.373346 1.2631 BFGS: 8 13:23:02 -47.290389 2.6921 BFGS: 9 13:23:02 -47.388443 0.3666 BFGS: 10 13:23:02 -47.390712 0.2153 BFGS: 11 13:23:02 -47.394044 0.3135 BFGS: 12 13:23:03 -47.407419 0.2831 BFGS: 13 13:23:03 -47.413556 0.1490 BFGS: 14 13:23:03 -47.415722 0.1452 BFGS: 15 13:23:03 -47.420891 0.1354 BFGS: 16 13:23:03 -47.426453 0.1005 BFGS: 17 13:23:03 -47.431501 0.0962 BFGS: 18 13:23:03 -47.433435 0.1312 BFGS: 19 13:23:03 -47.434102 0.1024 BFGS: 20 13:23:03 -47.434792 0.1087 BFGS: 21 13:23:03 -47.435564 0.0566 BFGS: 22 13:23:03 -47.436602 0.1504 BFGS: 23 13:23:03 -47.437552 0.2183 BFGS: 24 13:23:03 -47.438546 0.1998 BFGS: 25 13:23:03 -47.439077 0.1018 BFGS: 26 13:23:04 -47.439249 0.0358 BFGS: 27 13:23:04 -47.439339 0.0462 BFGS: 28 13:23:04 -47.439547 0.0617 BFGS: 29 13:23:04 -47.439894 0.1018 BFGS: 30 13:23:04 -47.440315 0.1008 BFGS: 31 13:23:04 -47.440562 0.0488 BFGS: 32 13:23:04 -47.440616 0.0077 BFGS: 33 13:23:04 -47.440618 0.0037 BFGS: 34 13:23:04 -47.440619 0.0066 BFGS: 35 13:23:04 -47.440624 0.0111 BFGS: 36 13:23:04 -47.440633 0.0131 BFGS: 37 13:23:04 -47.440645 0.0097 BFGS: 38 13:23:04 -47.440652 0.0034 BFGS: 39 13:23:04 -47.440654 0.0003 BFGS: 40 13:23:05 -47.440655 0.0000 BFGS: 41 13:23:05 -47.440655 0.0000 BFGS: 42 13:23:05 -47.440655 0.0000 BFGS: 43 13:23:05 -47.440655 0.0000 BFGS: 44 13:23:05 -47.440655 0.0000 BFGS: 45 13:23:05 -47.440655 0.0000 Minimization converged after 45 steps. Maximum force component: 3.397762079716739e-09 eV/Angstrom Maximum stress component: 3.674197174906286e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'V', 'V'] basis = [[8.61474528e-01 5.08679804e-01 1.49292446e-36] [1.38525472e-01 4.91320196e-01 0.00000000e+00] [6.38525472e-01 8.67980439e-03 5.00000000e-01] [3.61474528e-01 9.91320196e-01 5.00000000e-01] [7.31528002e-01 6.61478486e-01 9.17069265e-37] [2.68471998e-01 3.38521514e-01 0.00000000e+00] [7.68471998e-01 1.61478486e-01 5.00000000e-01] [2.31528002e-01 8.38521514e-01 5.00000000e-01] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[5.368242095034609, 2.010598206750406e-35, 0.0], [9.10449420392022e-37, 5.14567881870061, 0.0], [0.0, 0.0, 3.347350341530733]]) forces = [[ 2.52966846e-09 -1.53364114e-09 0.00000000e+00] [-2.52966846e-09 1.53364114e-09 0.00000000e+00] [-2.52966846e-09 -1.53364114e-09 0.00000000e+00] [ 2.52966846e-09 1.53364114e-09 0.00000000e+00] [-3.53932809e-11 3.39776208e-09 0.00000000e+00] [ 3.53932809e-11 -3.39776208e-09 0.00000000e+00] [ 3.53932809e-11 3.39776208e-09 0.00000000e+00] [-3.53932809e-11 -3.39776208e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-3.67419717e-10 2.02028953e-11 -1.80198042e-10 0.00000000e+00 0.00000000e+00 6.82936563e-47] energy per atom = -4.701232833384828 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0