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 16:59:45 -45.629137 3.819108 BFGS: 1 16:59:45 -46.519266 1.808489 BFGS: 2 16:59:46 -46.774317 1.163764 BFGS: 3 16:59:46 -46.872646 0.812477 BFGS: 4 16:59:46 -47.136193 2.304864 BFGS: 5 16:59:46 -47.368849 1.269036 BFGS: 6 16:59:46 -47.256716 2.071589 BFGS: 7 16:59:46 -47.373346 1.263118 BFGS: 8 16:59:46 -47.290389 2.692105 BFGS: 9 16:59:46 -47.388443 0.366564 BFGS: 10 16:59:46 -47.390712 0.215323 BFGS: 11 16:59:46 -47.394044 0.313455 BFGS: 12 16:59:46 -47.407419 0.283077 BFGS: 13 16:59:46 -47.413556 0.149003 BFGS: 14 16:59:46 -47.415722 0.145158 BFGS: 15 16:59:46 -47.420891 0.135389 BFGS: 16 16:59:46 -47.426453 0.100485 BFGS: 17 16:59:46 -47.431501 0.096154 BFGS: 18 16:59:46 -47.433435 0.131173 BFGS: 19 16:59:46 -47.434102 0.102378 BFGS: 20 16:59:46 -47.434792 0.108651 BFGS: 21 16:59:46 -47.435564 0.056567 BFGS: 22 16:59:46 -47.436602 0.150402 BFGS: 23 16:59:47 -47.437552 0.218313 BFGS: 24 16:59:47 -47.438546 0.199848 BFGS: 25 16:59:47 -47.439077 0.101832 BFGS: 26 16:59:47 -47.439249 0.035812 BFGS: 27 16:59:47 -47.439339 0.046184 BFGS: 28 16:59:47 -47.439547 0.061685 BFGS: 29 16:59:48 -47.439894 0.101821 BFGS: 30 16:59:48 -47.440315 0.100801 BFGS: 31 16:59:48 -47.440562 0.048836 BFGS: 32 16:59:49 -47.440616 0.007697 BFGS: 33 16:59:49 -47.440618 0.003728 BFGS: 34 16:59:50 -47.440619 0.006634 BFGS: 35 16:59:50 -47.440624 0.011061 BFGS: 36 16:59:51 -47.440633 0.013098 BFGS: 37 16:59:52 -47.440645 0.009708 BFGS: 38 16:59:52 -47.440652 0.003368 BFGS: 39 16:59:53 -47.440654 0.000313 BFGS: 40 16:59:53 -47.440655 0.000022 BFGS: 41 16:59:54 -47.440655 0.000005 BFGS: 42 16:59:54 -47.440655 0.000000 BFGS: 43 16:59:54 -47.440655 0.000000 BFGS: 44 16:59:55 -47.440655 0.000000 BFGS: 45 16:59:55 -47.440655 0.000000 BFGS: 46 16:59:56 -47.440655 0.000000 BFGS: 47 16:59:56 -47.440655 0.000000 BFGS: 48 16:59:57 -47.440655 0.000000 Minimization converged after 48 steps. Maximum force component: 2.9566911747487542e-09 eV/Angstrom Maximum stress component: 3.560711016541809e-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 4.91354343e-36] [1.38525472e-01 4.91320196e-01 0.00000000e+00] [6.38525472e-01 8.67980427e-03 5.00000000e-01] [3.61474528e-01 9.91320196e-01 5.00000000e-01] [7.31528002e-01 6.61478486e-01 0.00000000e+00] [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([[5.368242096827886, 2.461928990821913e-35, 0.0], [2.4093625255116114e-36, 5.145678816880344, 0.0], [0.0, 0.0, 3.3473503415574615]]) forces = [[ 6.71641369e-10 -1.22424335e-10 -6.04035836e-29] [-6.71641369e-10 1.22424335e-10 0.00000000e+00] [-6.71641369e-10 -1.22424335e-10 6.04035836e-29] [ 6.71641369e-10 1.22424335e-10 0.00000000e+00] [ 2.89645679e-09 2.95669117e-09 0.00000000e+00] [-2.89645679e-09 -2.95669117e-09 0.00000000e+00] [-2.89645679e-09 2.95669117e-09 0.00000000e+00] [ 2.89645679e-09 -2.95669117e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-6.15932250e-11 -3.56071102e-10 -1.19264432e-10 0.00000000e+00 0.00000000e+00 -1.24345586e-46] energy per atom = -4.701232833648396 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0