element(s): ['H', 'O'] AFLOW prototype label: A2B_hP36_185_2cd_2c Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.59', '0.94061924', '0.33218826', '0.69602695', '0.45456837', '0.5116331', '0.32839387', '0.55496068', '0.66139783', '0.43079361', '0.12270319', '0.33425235', '0.97829283'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'O', 'O'] representative atom coordinates = [[0.66781174 0. 0.69602695] [0.54543163 0. 0.5116331 ] [0.78845084 0.12270319 0.97829283] [0.67160613 0. 0.55496068] [0.33860217 0. 0.43079361]] spacegroup = 185 cell = [[7.59, 0, 0], [-3.795, 6.5731328147239, 0], [0, 0, 7.1393]] ========================================= Step Time Energy fmax BFGS: 0 17:36:29 -135.127801 0.434950 BFGS: 1 17:36:30 -135.195056 0.326815 BFGS: 2 17:36:30 -135.316833 0.092346 BFGS: 3 17:36:30 -135.320027 0.082896 BFGS: 4 17:36:31 -135.321376 0.078344 BFGS: 5 17:36:31 -135.323490 0.083088 BFGS: 6 17:36:32 -135.328650 0.167488 BFGS: 7 17:36:32 -135.339728 0.270308 BFGS: 8 17:36:33 -135.354015 0.314736 BFGS: 9 17:36:33 -135.367069 0.239518 BFGS: 10 17:36:34 -135.377316 0.129365 BFGS: 11 17:36:35 -135.385295 0.088649 BFGS: 12 17:36:36 -135.389114 0.097719 BFGS: 13 17:36:37 -135.397579 0.161598 BFGS: 14 17:36:38 -135.405303 0.155479 BFGS: 15 17:36:39 -135.411802 0.118871 BFGS: 16 17:36:41 -135.415336 0.111287 BFGS: 17 17:36:42 -135.417262 0.106695 BFGS: 18 17:36:43 -135.421738 0.141546 BFGS: 19 17:36:45 -135.431185 0.223444 BFGS: 20 17:36:46 -135.451437 0.290563 BFGS: 21 17:36:47 -135.470909 0.313825 BFGS: 22 17:36:47 -135.487235 0.317095 BFGS: 23 17:36:48 -135.504239 0.309610 BFGS: 24 17:36:49 -135.518961 0.296686 BFGS: 25 17:36:50 -135.534891 0.279898 BFGS: 26 17:36:50 -135.548115 0.262265 BFGS: 27 17:36:50 -135.560420 0.242888 BFGS: 28 17:36:51 -135.572002 0.226657 BFGS: 29 17:36:52 -135.586739 0.204793 BFGS: 30 17:36:53 -135.599159 0.199737 BFGS: 31 17:36:54 -135.608653 0.177564 BFGS: 32 17:36:56 -135.617707 0.167127 BFGS: 33 17:36:57 -135.626411 0.150499 BFGS: 34 17:36:59 -135.637804 0.137438 BFGS: 35 17:37:00 -135.645939 0.123716 BFGS: 36 17:37:01 -135.655143 0.110652 BFGS: 37 17:37:03 -135.669901 0.113997 BFGS: 38 17:37:04 -135.677521 0.118739 BFGS: 39 17:37:05 -135.685584 0.122581 BFGS: 40 17:37:06 -135.693179 0.126139 BFGS: 41 17:37:07 -135.704116 0.128508 BFGS: 42 17:37:09 -135.711926 0.130898 BFGS: 43 17:37:09 -135.720285 0.131466 BFGS: 44 17:37:10 -135.728414 0.131731 BFGS: 45 17:37:11 -135.737847 0.138647 BFGS: 46 17:37:12 -135.749708 0.143006 BFGS: 47 17:37:13 -135.760886 0.155160 BFGS: 48 17:37:14 -135.772872 0.156101 BFGS: 49 17:37:15 -135.786625 0.163277 BFGS: 50 17:37:16 -135.800692 0.155573 BFGS: 51 17:37:17 -135.817400 0.155909 BFGS: 52 17:37:18 -135.831781 0.136307 BFGS: 53 17:37:19 -135.845080 0.128743 BFGS: 54 17:37:19 -135.854543 0.100842 BFGS: 55 17:37:20 -135.865090 0.093237 BFGS: 56 17:37:21 -135.869719 0.109747 BFGS: 57 17:37:22 -135.873214 0.114081 BFGS: 58 17:37:23 -135.880649 0.111993 BFGS: 59 17:37:24 -135.895022 0.165511 BFGS: 60 17:37:25 -135.921914 0.199364 BFGS: 61 17:37:25 -135.936498 0.201077 BFGS: 62 17:37:26 -135.948703 0.203110 BFGS: 63 17:37:27 -135.960985 0.181886 BFGS: 64 17:37:28 -135.969489 0.181841 BFGS: 65 17:37:30 -135.976137 0.158610 BFGS: 66 17:37:31 -135.982909 0.158878 BFGS: 67 17:37:31 -135.988404 0.139083 BFGS: 68 17:37:32 -135.997225 0.134831 BFGS: 69 17:37:33 -136.004128 0.120339 BFGS: 70 17:37:34 -136.010672 0.114569 BFGS: 71 17:37:34 -136.015176 0.105649 BFGS: 72 17:37:35 -136.020373 0.096622 BFGS: 73 17:37:36 -136.024616 0.087362 BFGS: 74 17:37:37 -136.028841 0.081598 BFGS: 75 17:37:38 -136.032659 0.076155 BFGS: 76 17:37:39 -136.036197 0.073853 BFGS: 77 17:37:39 -136.039015 0.073892 BFGS: 78 17:37:40 -136.041944 0.071560 BFGS: 79 17:37:41 -136.047342 0.067829 BFGS: 80 17:37:42 -136.049173 0.039692 BFGS: 81 17:37:43 -136.049546 0.040548 BFGS: 82 17:37:44 -136.049301 0.038872 BFGS: 83 17:37:44 -136.048864 0.038488 BFGS: 84 17:37:45 -136.048950 0.038704 BFGS: 85 17:37:45 -136.048717 0.039759 BFGS: 86 17:37:46 -136.049328 0.040957 BFGS: 87 17:37:47 -136.050670 0.050445 BFGS: 88 17:37:49 -136.053335 0.063852 BFGS: 89 17:37:50 -136.054739 0.072839 BFGS: 90 17:37:50 -136.056921 0.078206 BFGS: 91 17:37:51 -136.059276 0.082356 BFGS: 92 17:37:52 -136.060964 0.084428 BFGS: 93 17:37:53 -136.062728 0.085438 BFGS: 94 17:37:53 -136.064750 0.085307 BFGS: 95 17:37:54 -136.066592 0.084374 BFGS: 96 17:37:54 -136.068447 0.082618 BFGS: 97 17:37:55 -136.069618 0.081558 BFGS: 98 17:37:56 -136.071643 0.076611 BFGS: 99 17:37:57 -136.073575 0.071592 BFGS: 100 17:37:59 -136.077016 0.066650 BFGS: 101 17:38:00 -136.078138 0.061548 BFGS: 102 17:38:01 -136.079645 0.056108 BFGS: 103 17:38:01 -136.081008 0.050039 BFGS: 104 17:38:02 -136.082218 0.043582 BFGS: 105 17:38:02 -136.083266 0.036791 BFGS: 106 17:38:03 -136.084142 0.029648 BFGS: 107 17:38:04 -136.084836 0.022150 BFGS: 108 17:38:05 -136.085335 0.014262 BFGS: 109 17:38:06 -136.086322 0.005701 BFGS: 110 17:38:07 -136.086387 0.001324 BFGS: 111 17:38:07 -136.086389 0.000723 BFGS: 112 17:38:08 -136.086394 0.000660 BFGS: 113 17:38:08 -136.086394 0.000390 BFGS: 114 17:38:08 -136.086394 0.000161 BFGS: 115 17:38:09 -136.086393 0.000057 BFGS: 116 17:38:10 -136.086393 0.000024 BFGS: 117 17:38:11 -136.086393 0.000010 BFGS: 118 17:38:12 -136.086393 0.000004 BFGS: 119 17:38:12 -136.086393 0.000002 BFGS: 120 17:38:12 -136.086393 0.000000 BFGS: 121 17:38:13 -136.086393 0.000000 BFGS: 122 17:38:13 -136.086393 0.000000 BFGS: 123 17:38:14 -136.086393 0.000000 Minimization converged after 123 steps. Maximum force component: 7.295078059614856e-09 eV/Angstrom Maximum stress component: 2.356965307774187e-10 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 = [[5.88566675e-01 0.00000000e+00 7.13355705e-01] [1.00000000e+00 5.88566675e-01 7.13355705e-01] [4.11433325e-01 4.11433325e-01 7.13355705e-01] [4.11433325e-01 7.05266254e-33 2.13355705e-01] [1.00000000e+00 4.11433325e-01 2.13355705e-01] [5.88566675e-01 5.88566675e-01 2.13355705e-01] [4.78648366e-01 8.73039107e-33 4.83407345e-01] [1.00000000e+00 4.78648366e-01 4.83407345e-01] [5.21351634e-01 5.21351634e-01 4.83407345e-01] [5.21351634e-01 0.00000000e+00 9.83407345e-01] [1.00000000e+00 5.21351634e-01 9.83407345e-01] [4.78648366e-01 4.78648366e-01 9.83407345e-01] [8.50693265e-01 1.34716607e-01 9.90043246e-01] [8.65283393e-01 7.15976657e-01 9.90043246e-01] [2.84023343e-01 1.49306735e-01 9.90043246e-01] [1.49306735e-01 8.65283393e-01 4.90043246e-01] [1.34716607e-01 2.84023343e-01 4.90043246e-01] [7.15976657e-01 8.50693265e-01 4.90043246e-01] [8.65283393e-01 1.49306735e-01 4.90043246e-01] [2.84023343e-01 1.34716607e-01 4.90043246e-01] [8.50693265e-01 7.15976657e-01 4.90043246e-01] [1.34716607e-01 8.50693265e-01 9.90043246e-01] [7.15976657e-01 8.65283393e-01 9.90043246e-01] [1.49306735e-01 2.84023343e-01 9.90043246e-01] [6.01110352e-01 0.00000000e+00 5.58380872e-01] [1.00000000e+00 6.01110352e-01 5.58380872e-01] [3.98889648e-01 3.98889648e-01 5.58380872e-01] [3.98889648e-01 0.00000000e+00 5.83808721e-02] [1.00000000e+00 3.98889648e-01 5.83808721e-02] [6.01110352e-01 6.01110352e-01 5.83808721e-02] [2.52209703e-01 1.39344455e-32 4.14769586e-01] [1.00000000e+00 2.52209703e-01 4.14769586e-01] [7.47790297e-01 7.47790297e-01 4.14769586e-01] [7.47790297e-01 0.00000000e+00 9.14769586e-01] [1.00000000e+00 7.47790297e-01 9.14769586e-01] [2.52209703e-01 2.52209703e-01 9.14769586e-01]] cellpar = Cell([[7.157852845125929, 2.308124328608625e-18, 1.9935085664422404e-38], [-3.5789264225629647, 6.198882400429779, -2.7423007638009808e-37], [1.1536336682906438e-37, -7.467764507492861e-38, 6.356083731720764]]) forces = [[ 1.22606699e-10 3.95358094e-29 -7.29507806e-09] [-6.13033496e-11 1.06180516e-10 -7.29507806e-09] [-6.13033496e-11 -1.06180516e-10 -7.29507806e-09] [-1.22606699e-10 -3.95358094e-29 -7.29507806e-09] [ 6.13033496e-11 -1.06180516e-10 -7.29507806e-09] [ 6.13033496e-11 1.06180516e-10 -7.29507806e-09] [ 5.21116585e-09 1.68029292e-27 3.97829513e-09] [-2.60558292e-09 4.51300201e-09 3.97829513e-09] [-2.60558292e-09 -4.51300201e-09 3.97829513e-09] [-5.21116585e-09 -1.68031839e-27 3.97829513e-09] [ 2.60558292e-09 -4.51300201e-09 3.97829513e-09] [ 2.60558292e-09 4.51300201e-09 3.97829513e-09] [ 7.99425295e-12 -3.29603028e-09 -3.55924668e-11] [ 2.85044882e-09 1.65493836e-09 -3.55924668e-11] [-2.85844308e-09 1.64109191e-09 -3.55924668e-11] [-7.99425295e-12 3.29603028e-09 -3.55924668e-11] [-2.85044882e-09 -1.65493836e-09 -3.55924668e-11] [ 2.85844308e-09 -1.64109191e-09 -3.55924668e-11] [ 2.85844308e-09 1.64109191e-09 -3.55924668e-11] [-7.99425295e-12 -3.29603028e-09 -3.55924668e-11] [-2.85044882e-09 1.65493836e-09 -3.55924668e-11] [-2.85844308e-09 -1.64109191e-09 -3.55924668e-11] [ 7.99425295e-12 3.29603028e-09 -3.55924668e-11] [ 2.85044882e-09 -1.65493836e-09 -3.55924668e-11] [-1.62088445e-09 -5.22671103e-28 3.53432229e-09] [ 8.10442227e-10 -1.40372711e-09 3.53432229e-09] [ 8.10442227e-10 1.40372711e-09 3.53432229e-09] [ 1.62088445e-09 5.24301122e-28 3.53432229e-09] [-8.10442227e-10 1.40372711e-09 3.53432229e-09] [-8.10442227e-10 -1.40372711e-09 3.53432229e-09] [-4.29673521e-10 -1.36922691e-28 -1.46356922e-10] [ 2.14836760e-10 -3.72108184e-10 -1.46356922e-10] [ 2.14836760e-10 3.72108184e-10 -1.46356922e-10] [ 4.29673521e-10 1.35292672e-28 -1.46356922e-10] [-2.14836760e-10 3.72108184e-10 -1.46356922e-10] [-2.14836760e-10 -3.72108184e-10 -1.46356922e-10]] stress = [ 2.04577697e-10 2.04577697e-10 2.35696531e-10 -5.33907669e-32 -1.27456144e-47 1.40148183e-26] energy per atom = -3.7444837264667785 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0