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 15:42:27 -135.628789 0.3588 BFGS: 1 15:42:27 -135.658068 0.2552 BFGS: 2 15:42:27 -135.707733 0.1741 BFGS: 3 15:42:28 -135.715381 0.1694 BFGS: 4 15:42:28 -135.742942 0.2172 BFGS: 5 15:42:29 -135.755303 0.2262 BFGS: 6 15:42:30 -135.780694 0.2169 BFGS: 7 15:42:30 -135.811471 0.2520 BFGS: 8 15:42:30 -135.841621 0.2516 BFGS: 9 15:42:30 -135.869454 0.2021 BFGS: 10 15:42:30 -135.891866 0.1462 BFGS: 11 15:42:30 -135.905762 0.1087 BFGS: 12 15:42:30 -135.910029 0.0799 BFGS: 13 15:42:31 -135.915858 0.0772 BFGS: 14 15:42:31 -135.919604 0.0794 BFGS: 15 15:42:32 -135.924175 0.0813 BFGS: 16 15:42:33 -135.928529 0.0702 BFGS: 17 15:42:34 -135.931648 0.0709 BFGS: 18 15:42:35 -135.933717 0.0690 BFGS: 19 15:42:36 -135.936188 0.0633 BFGS: 20 15:42:37 -135.940374 0.0812 BFGS: 21 15:42:37 -135.946721 0.0833 BFGS: 22 15:42:38 -135.952760 0.0724 BFGS: 23 15:42:39 -135.955824 0.0577 BFGS: 24 15:42:39 -135.957080 0.0422 BFGS: 25 15:42:40 -135.957972 0.0402 BFGS: 26 15:42:42 -135.959402 0.0562 BFGS: 27 15:42:43 -135.961827 0.0741 BFGS: 28 15:42:45 -135.965824 0.0868 BFGS: 29 15:42:45 -135.970039 0.0834 BFGS: 30 15:42:46 -135.974772 0.0709 BFGS: 31 15:42:47 -135.979861 0.0657 BFGS: 32 15:42:47 -135.983459 0.0757 BFGS: 33 15:42:48 -135.986258 0.0802 BFGS: 34 15:42:49 -135.990399 0.0876 BFGS: 35 15:42:50 -135.997442 0.0916 BFGS: 36 15:42:51 -136.005379 0.0844 BFGS: 37 15:42:51 -136.011934 0.0743 BFGS: 38 15:42:52 -136.017610 0.0655 BFGS: 39 15:42:52 -136.022392 0.0550 BFGS: 40 15:42:53 -136.026228 0.0442 BFGS: 41 15:42:54 -136.029103 0.0396 BFGS: 42 15:42:55 -136.031052 0.0353 BFGS: 43 15:42:57 -136.032186 0.0310 BFGS: 44 15:42:58 -136.032770 0.0328 BFGS: 45 15:42:59 -136.033439 0.0336 BFGS: 46 15:43:00 -136.035215 0.0405 BFGS: 47 15:43:02 -136.037764 0.0493 BFGS: 48 15:43:04 -136.041169 0.0538 BFGS: 49 15:43:05 -136.045340 0.0519 BFGS: 50 15:43:06 -136.049820 0.0388 BFGS: 51 15:43:07 -136.052223 0.0171 BFGS: 52 15:43:08 -136.052676 0.0160 BFGS: 53 15:43:08 -136.052943 0.0141 BFGS: 54 15:43:10 -136.053051 0.0131 BFGS: 55 15:43:11 -136.053255 0.0125 BFGS: 56 15:43:12 -136.053573 0.0140 BFGS: 57 15:43:13 -136.054057 0.0151 BFGS: 58 15:43:14 -136.054432 0.0148 BFGS: 59 15:43:16 -136.054540 0.0134 BFGS: 60 15:43:18 -136.054554 0.0125 BFGS: 61 15:43:19 -136.054577 0.0119 BFGS: 62 15:43:20 -136.054660 0.0109 BFGS: 63 15:43:21 -136.054888 0.0111 BFGS: 64 15:43:22 -136.055411 0.0141 BFGS: 65 15:43:23 -136.056256 0.0132 BFGS: 66 15:43:24 -136.057081 0.0098 BFGS: 67 15:43:25 -136.057460 0.0125 BFGS: 68 15:43:26 -136.057519 0.0133 BFGS: 69 15:43:26 -136.057528 0.0135 BFGS: 70 15:43:27 -136.057546 0.0135 BFGS: 71 15:43:27 -136.057587 0.0136 BFGS: 72 15:43:28 -136.057698 0.0137 BFGS: 73 15:43:28 -136.057981 0.0138 BFGS: 74 15:43:29 -136.058609 0.0150 BFGS: 75 15:43:30 -136.059212 0.0173 BFGS: 76 15:43:33 -136.059837 0.0184 BFGS: 77 15:43:33 -136.060478 0.0190 BFGS: 78 15:43:34 -136.061128 0.0191 BFGS: 79 15:43:36 -136.061780 0.0190 BFGS: 80 15:43:37 -136.062428 0.0188 BFGS: 81 15:43:38 -136.063067 0.0184 BFGS: 82 15:43:39 -136.063693 0.0179 BFGS: 83 15:43:40 -136.064304 0.0173 BFGS: 84 15:43:41 -136.064897 0.0167 BFGS: 85 15:43:42 -136.065469 0.0162 BFGS: 86 15:43:43 -136.066020 0.0156 BFGS: 87 15:43:44 -136.066549 0.0150 BFGS: 88 15:43:45 -136.067055 0.0143 BFGS: 89 15:43:46 -136.067538 0.0137 BFGS: 90 15:43:48 -136.067997 0.0130 BFGS: 91 15:43:49 -136.068432 0.0124 BFGS: 92 15:43:50 -136.068842 0.0117 BFGS: 93 15:43:50 -136.069228 0.0110 BFGS: 94 15:43:51 -136.069589 0.0103 BFGS: 95 15:43:54 -136.069925 0.0096 BFGS: 96 15:43:55 -136.070236 0.0089 BFGS: 97 15:43:57 -136.070522 0.0082 BFGS: 98 15:43:59 -136.070783 0.0075 BFGS: 99 15:44:00 -136.071018 0.0068 BFGS: 100 15:44:01 -136.071226 0.0060 BFGS: 101 15:44:02 -136.071409 0.0053 BFGS: 102 15:44:05 -136.071566 0.0045 BFGS: 103 15:44:06 -136.071695 0.0037 BFGS: 104 15:44:07 -136.071798 0.0029 BFGS: 105 15:44:08 -136.071873 0.0020 BFGS: 106 15:44:10 -136.071920 0.0011 BFGS: 107 15:44:11 -136.071939 0.0002 BFGS: 108 15:44:12 -136.071940 0.0001 BFGS: 109 15:44:12 -136.071940 0.0000 BFGS: 110 15:44:13 -136.071940 0.0000 BFGS: 111 15:44:14 -136.071940 0.0000 BFGS: 112 15:44:15 -136.071940 0.0000 BFGS: 113 15:44:16 -136.071940 0.0000 BFGS: 114 15:44:17 -136.071940 0.0000 BFGS: 115 15:44:18 -136.071940 0.0000 BFGS: 116 15:44:20 -136.071940 0.0000 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