element(s): ['H', 'O'] AFLOW prototype label: A2B_tP36_92_3b_ab Parameter names: ['a', 'c/a', 'x1', '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: ['6.5377', '1.0609542', '0.39584858', '0.98730823', '0.33930339', '0.19686944', '0.11559022', '0.15477442', '0.28634219', '0.29944526', '0.36090424', '0.1075694', '0.1124648', '0.30762733', '0.2743784'] model name: Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'O', 'O'] representative atom coordinates = [[0.98730823 0.33930339 0.19686944] [0.11559022 0.15477442 0.28634219] [0.29944526 0.36090424 0.1075694 ] [0.39584858 0.39584858 0. ] [0.1124648 0.30762733 0.2743784 ]] spacegroup = 92 cell = [[6.5377, 0, 0], [0, 6.5377, 0], [0, 0, 6.9362]] ========================================= Step Time Energy fmax BFGS: 0 16:07:46 -135.628789 0.358809 BFGS: 1 16:07:48 -135.658068 0.255175 BFGS: 2 16:07:49 -135.707733 0.174076 BFGS: 3 16:07:50 -135.715381 0.169430 BFGS: 4 16:07:51 -135.742942 0.217223 BFGS: 5 16:07:52 -135.755303 0.226236 BFGS: 6 16:07:53 -135.780694 0.216886 BFGS: 7 16:07:54 -135.811471 0.252049 BFGS: 8 16:07:55 -135.841621 0.251577 BFGS: 9 16:07:57 -135.869454 0.202140 BFGS: 10 16:07:57 -135.891866 0.146162 BFGS: 11 16:07:59 -135.905762 0.108669 BFGS: 12 16:08:00 -135.910029 0.079906 BFGS: 13 16:08:01 -135.915858 0.077238 BFGS: 14 16:08:02 -135.919604 0.079401 BFGS: 15 16:08:03 -135.924175 0.081310 BFGS: 16 16:08:04 -135.928529 0.070218 BFGS: 17 16:08:05 -135.931648 0.070908 BFGS: 18 16:08:06 -135.933717 0.068995 BFGS: 19 16:08:07 -135.936188 0.063312 BFGS: 20 16:08:09 -135.940374 0.081170 BFGS: 21 16:08:10 -135.946721 0.083266 BFGS: 22 16:08:12 -135.952760 0.072392 BFGS: 23 16:08:13 -135.955824 0.057701 BFGS: 24 16:08:14 -135.957080 0.042191 BFGS: 25 16:08:15 -135.957972 0.040232 BFGS: 26 16:08:15 -135.959402 0.056242 BFGS: 27 16:08:17 -135.961827 0.074080 BFGS: 28 16:08:18 -135.965824 0.086755 BFGS: 29 16:08:18 -135.970039 0.083372 BFGS: 30 16:08:19 -135.974772 0.070910 BFGS: 31 16:08:20 -135.979861 0.065737 BFGS: 32 16:08:21 -135.983459 0.075741 BFGS: 33 16:08:22 -135.986258 0.080193 BFGS: 34 16:08:23 -135.990399 0.087552 BFGS: 35 16:08:24 -135.997442 0.091618 BFGS: 36 16:08:25 -136.005379 0.084359 BFGS: 37 16:08:26 -136.011934 0.074348 BFGS: 38 16:08:27 -136.017610 0.065518 BFGS: 39 16:08:28 -136.022392 0.055014 BFGS: 40 16:08:29 -136.026228 0.044244 BFGS: 41 16:08:29 -136.029103 0.039622 BFGS: 42 16:08:30 -136.031052 0.035295 BFGS: 43 16:08:31 -136.032186 0.030994 BFGS: 44 16:08:32 -136.032770 0.032842 BFGS: 45 16:08:33 -136.033439 0.033602 BFGS: 46 16:08:34 -136.035215 0.040466 BFGS: 47 16:08:34 -136.037764 0.049326 BFGS: 48 16:08:35 -136.041169 0.053837 BFGS: 49 16:08:36 -136.045340 0.051873 BFGS: 50 16:08:37 -136.049820 0.038808 BFGS: 51 16:08:37 -136.052223 0.017115 BFGS: 52 16:08:38 -136.052676 0.015965 BFGS: 53 16:08:39 -136.052943 0.014076 BFGS: 54 16:08:39 -136.053051 0.013090 BFGS: 55 16:08:40 -136.053255 0.012532 BFGS: 56 16:08:41 -136.053573 0.013950 BFGS: 57 16:08:42 -136.054057 0.015146 BFGS: 58 16:08:43 -136.054432 0.014790 BFGS: 59 16:08:44 -136.054540 0.013388 BFGS: 60 16:08:45 -136.054554 0.012503 BFGS: 61 16:08:46 -136.054577 0.011892 BFGS: 62 16:08:47 -136.054660 0.010945 BFGS: 63 16:08:47 -136.054888 0.011114 BFGS: 64 16:08:48 -136.055411 0.014108 BFGS: 65 16:08:49 -136.056256 0.013224 BFGS: 66 16:08:50 -136.057081 0.009839 BFGS: 67 16:08:51 -136.057460 0.012450 BFGS: 68 16:08:51 -136.057519 0.013341 BFGS: 69 16:08:52 -136.057528 0.013452 BFGS: 70 16:08:53 -136.057546 0.013548 BFGS: 71 16:08:54 -136.057587 0.013643 BFGS: 72 16:08:55 -136.057698 0.013742 BFGS: 73 16:08:55 -136.057981 0.013781 BFGS: 74 16:08:56 -136.058609 0.015029 BFGS: 75 16:08:57 -136.059212 0.017275 BFGS: 76 16:08:58 -136.059837 0.018425 BFGS: 77 16:08:59 -136.060478 0.018971 BFGS: 78 16:08:59 -136.061128 0.019137 BFGS: 79 16:09:00 -136.061780 0.019045 BFGS: 80 16:09:01 -136.062428 0.018769 BFGS: 81 16:09:02 -136.063067 0.018360 BFGS: 82 16:09:03 -136.063693 0.017854 BFGS: 83 16:09:04 -136.064304 0.017277 BFGS: 84 16:09:04 -136.064897 0.016722 BFGS: 85 16:09:05 -136.065469 0.016159 BFGS: 86 16:09:06 -136.066020 0.015568 BFGS: 87 16:09:07 -136.066549 0.014954 BFGS: 88 16:09:08 -136.067055 0.014324 BFGS: 89 16:09:09 -136.067538 0.013680 BFGS: 90 16:09:09 -136.067997 0.013026 BFGS: 91 16:09:10 -136.068432 0.012364 BFGS: 92 16:09:11 -136.068842 0.011693 BFGS: 93 16:09:12 -136.069228 0.011015 BFGS: 94 16:09:13 -136.069589 0.010329 BFGS: 95 16:09:13 -136.069925 0.009636 BFGS: 96 16:09:14 -136.070236 0.008934 BFGS: 97 16:09:15 -136.070522 0.008224 BFGS: 98 16:09:15 -136.070783 0.007504 BFGS: 99 16:09:16 -136.071018 0.006773 BFGS: 100 16:09:17 -136.071226 0.006031 BFGS: 101 16:09:18 -136.071409 0.005275 BFGS: 102 16:09:18 -136.071566 0.004503 BFGS: 103 16:09:19 -136.071695 0.003711 BFGS: 104 16:09:20 -136.071798 0.002895 BFGS: 105 16:09:21 -136.071873 0.002046 BFGS: 106 16:09:21 -136.071920 0.001148 BFGS: 107 16:09:22 -136.071939 0.000197 BFGS: 108 16:09:23 -136.071940 0.000095 BFGS: 109 16:09:24 -136.071940 0.000045 BFGS: 110 16:09:25 -136.071940 0.000021 BFGS: 111 16:09:25 -136.071940 0.000002 BFGS: 112 16:09:26 -136.071940 0.000001 BFGS: 113 16:09:27 -136.071940 0.000000 BFGS: 114 16:09:27 -136.071940 0.000000 BFGS: 115 16:09:28 -136.071940 0.000000 BFGS: 116 16:09:29 -136.071940 0.000000 Minimization converged after 116 steps. Maximum force component: 4.284631956009421e-09 eV/Angstrom Maximum stress component: 9.377491274484026e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[7.23780739e-03 3.34133973e-01 1.79681668e-01] [9.92762193e-01 6.65866027e-01 6.79681668e-01] [1.65866027e-01 5.07237807e-01 4.29681668e-01] [8.34133973e-01 4.92762193e-01 9.29681668e-01] [4.92762193e-01 8.34133973e-01 7.03183318e-02] [5.07237807e-01 1.65866027e-01 5.70318332e-01] [3.34133973e-01 7.23780739e-03 8.20318332e-01] [6.65866027e-01 9.92762193e-01 3.20318332e-01] [1.26705788e-01 1.59278152e-01 2.66363759e-01] [8.73294212e-01 8.40721848e-01 7.66363759e-01] [3.40721848e-01 6.26705788e-01 5.16363759e-01] [6.59278152e-01 3.73294212e-01 1.63637593e-02] [3.73294212e-01 6.59278152e-01 9.83636241e-01] [6.26705788e-01 3.40721848e-01 4.83636241e-01] [1.59278152e-01 1.26705788e-01 7.33636241e-01] [8.40721848e-01 8.73294212e-01 2.33636241e-01] [3.05152322e-01 3.56284772e-01 1.02044741e-01] [6.94847678e-01 6.43715228e-01 6.02044741e-01] [1.43715228e-01 8.05152322e-01 3.52044741e-01] [8.56284772e-01 1.94847678e-01 8.52044741e-01] [1.94847678e-01 8.56284772e-01 1.47955259e-01] [8.05152322e-01 1.43715228e-01 6.47955259e-01] [3.56284772e-01 3.05152322e-01 8.97955259e-01] [6.43715228e-01 6.94847678e-01 3.97955259e-01] [3.94497009e-01 3.94497009e-01 4.90802592e-32] [6.05502991e-01 6.05502991e-01 5.00000000e-01] [1.05502991e-01 8.94497009e-01 2.50000000e-01] [8.94497009e-01 1.05502991e-01 7.50000000e-01] [1.24423714e-01 3.06684245e-01 2.53298354e-01] [8.75576286e-01 6.93315755e-01 7.53298354e-01] [1.93315755e-01 6.24423714e-01 5.03298354e-01] [8.06684245e-01 3.75576286e-01 3.29835430e-03] [3.75576286e-01 8.06684245e-01 9.96701646e-01] [6.24423714e-01 1.93315755e-01 4.96701646e-01] [3.06684245e-01 1.24423714e-01 7.46701646e-01] [6.93315755e-01 8.75576286e-01 2.46701646e-01]] cellpar = Cell([[6.720752325712494, -3.0895269400277415e-36, 3.1242203421919667e-38], [1.7746303214880643e-36, 6.720752325712511, -2.6608957560969815e-18], [4.72963111229695e-37, -3.2132831404469327e-18, 7.561628770432967]]) forces = [[ 2.95448326e-09 -2.12938132e-09 1.47317188e-09] [-2.95448326e-09 2.12938132e-09 1.47317188e-09] [ 2.12938132e-09 2.95448326e-09 1.47317188e-09] [-2.12938132e-09 -2.95448326e-09 1.47317188e-09] [-2.95448326e-09 -2.12938132e-09 -1.47317188e-09] [ 2.95448326e-09 2.12938132e-09 -1.47317188e-09] [-2.12938132e-09 2.95448326e-09 -1.47317188e-09] [ 2.12938132e-09 -2.95448326e-09 -1.47317188e-09] [-2.18032639e-10 -2.13896265e-10 3.83292262e-10] [ 2.18032639e-10 2.13896265e-10 3.83292262e-10] [ 2.13896265e-10 -2.18032639e-10 3.83292262e-10] [-2.13896265e-10 2.18032639e-10 3.83292262e-10] [ 2.18032639e-10 -2.13896265e-10 -3.83292262e-10] [-2.18032639e-10 2.13896265e-10 -3.83292262e-10] [-2.13896265e-10 -2.18032639e-10 -3.83292262e-10] [ 2.13896265e-10 2.18032639e-10 -3.83292262e-10] [-3.30253545e-09 1.07879488e-10 2.50946207e-09] [ 3.30253545e-09 -1.07879488e-10 2.50946207e-09] [-1.07879488e-10 -3.30253545e-09 2.50946207e-09] [ 1.07879488e-10 3.30253545e-09 2.50946207e-09] [ 3.30253545e-09 1.07879488e-10 -2.50946207e-09] [-3.30253545e-09 -1.07879488e-10 -2.50946207e-09] [ 1.07879488e-10 -3.30253545e-09 -2.50946207e-09] [-1.07879488e-10 3.30253545e-09 -2.50946207e-09] [-2.01381661e-09 -2.01381661e-09 7.95078014e-28] [ 2.01381661e-09 2.01381661e-09 -7.95823648e-28] [ 2.01381661e-09 -2.01381661e-09 7.96569282e-28] [-2.01381661e-09 2.01381661e-09 -7.96848895e-28] [ 8.56059637e-10 4.28463196e-09 -4.05914177e-09] [-8.56059637e-10 -4.28463196e-09 -4.05914177e-09] [-4.28463196e-09 8.56059637e-10 -4.05914177e-09] [ 4.28463196e-09 -8.56059637e-10 -4.05914177e-09] [-8.56059637e-10 4.28463196e-09 4.05914177e-09] [ 8.56059637e-10 -4.28463196e-09 4.05914177e-09] [ 4.28463196e-09 8.56059637e-10 4.05914177e-09] [-4.28463196e-09 -8.56059637e-10 4.05914177e-09]] stress = [ 4.68050384e-11 4.68050384e-11 9.37749127e-11 -1.43189074e-26 2.91050575e-33 -3.63710520e-49] energy per atom = -3.7435619157351403 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0