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 09:12:29 -135.127801 0.434950 BFGS: 1 09:12:29 -135.195056 0.326815 BFGS: 2 09:12:29 -135.316833 0.092346 BFGS: 3 09:12:29 -135.320027 0.082896 BFGS: 4 09:12:29 -135.321376 0.078344 BFGS: 5 09:12:29 -135.323490 0.083088 BFGS: 6 09:12:29 -135.328650 0.167488 BFGS: 7 09:12:29 -135.339728 0.270308 BFGS: 8 09:12:30 -135.354015 0.314736 BFGS: 9 09:12:30 -135.367069 0.239518 BFGS: 10 09:12:30 -135.377316 0.129365 BFGS: 11 09:12:30 -135.385295 0.088649 BFGS: 12 09:12:30 -135.389114 0.097719 BFGS: 13 09:12:31 -135.397579 0.161598 BFGS: 14 09:12:31 -135.405303 0.155479 BFGS: 15 09:12:31 -135.411802 0.118871 BFGS: 16 09:12:32 -135.415336 0.111287 BFGS: 17 09:12:32 -135.417262 0.106695 BFGS: 18 09:12:32 -135.421738 0.141546 BFGS: 19 09:12:33 -135.431185 0.223444 BFGS: 20 09:12:33 -135.451437 0.290563 BFGS: 21 09:12:34 -135.470909 0.313825 BFGS: 22 09:12:34 -135.487235 0.317095 BFGS: 23 09:12:34 -135.504239 0.309610 BFGS: 24 09:12:35 -135.518961 0.296686 BFGS: 25 09:12:35 -135.534891 0.279898 BFGS: 26 09:12:35 -135.548115 0.262265 BFGS: 27 09:12:36 -135.560420 0.242888 BFGS: 28 09:12:36 -135.572002 0.226657 BFGS: 29 09:12:37 -135.586739 0.204793 BFGS: 30 09:12:37 -135.599159 0.199737 BFGS: 31 09:12:37 -135.608653 0.177564 BFGS: 32 09:12:38 -135.617707 0.167127 BFGS: 33 09:12:38 -135.626411 0.150499 BFGS: 34 09:12:38 -135.637804 0.137438 BFGS: 35 09:12:39 -135.645939 0.123716 BFGS: 36 09:12:39 -135.655143 0.110652 BFGS: 37 09:12:39 -135.669901 0.113997 BFGS: 38 09:12:40 -135.677521 0.118739 BFGS: 39 09:12:40 -135.685584 0.122581 BFGS: 40 09:12:40 -135.693179 0.126139 BFGS: 41 09:12:41 -135.704116 0.128508 BFGS: 42 09:12:41 -135.711926 0.130898 BFGS: 43 09:12:41 -135.720285 0.131466 BFGS: 44 09:12:42 -135.728414 0.131731 BFGS: 45 09:12:42 -135.737847 0.138647 BFGS: 46 09:12:42 -135.749708 0.143006 BFGS: 47 09:12:43 -135.760886 0.155160 BFGS: 48 09:12:43 -135.772872 0.156101 BFGS: 49 09:12:43 -135.786625 0.163277 BFGS: 50 09:12:44 -135.800692 0.155573 BFGS: 51 09:12:44 -135.817400 0.155909 BFGS: 52 09:12:44 -135.831781 0.136307 BFGS: 53 09:12:45 -135.845080 0.128743 BFGS: 54 09:12:45 -135.854543 0.100842 BFGS: 55 09:12:45 -135.865090 0.093237 BFGS: 56 09:12:46 -135.869719 0.109747 BFGS: 57 09:12:46 -135.873214 0.114081 BFGS: 58 09:12:46 -135.880649 0.111993 BFGS: 59 09:12:46 -135.895022 0.165511 BFGS: 60 09:12:47 -135.921914 0.199364 BFGS: 61 09:12:47 -135.936498 0.201077 BFGS: 62 09:12:47 -135.948703 0.203110 BFGS: 63 09:12:48 -135.960985 0.181886 BFGS: 64 09:12:48 -135.969489 0.181841 BFGS: 65 09:12:48 -135.976137 0.158610 BFGS: 66 09:12:48 -135.982909 0.158878 BFGS: 67 09:12:49 -135.988404 0.139083 BFGS: 68 09:12:49 -135.997225 0.134831 BFGS: 69 09:12:50 -136.004128 0.120339 BFGS: 70 09:12:50 -136.010672 0.114569 BFGS: 71 09:12:50 -136.015176 0.105649 BFGS: 72 09:12:51 -136.020373 0.096622 BFGS: 73 09:12:51 -136.024616 0.087362 BFGS: 74 09:12:52 -136.028841 0.081598 BFGS: 75 09:12:52 -136.032659 0.076155 BFGS: 76 09:12:52 -136.036197 0.073853 BFGS: 77 09:12:52 -136.039015 0.073892 BFGS: 78 09:12:53 -136.041944 0.071560 BFGS: 79 09:12:53 -136.047342 0.067829 BFGS: 80 09:12:53 -136.049173 0.039692 BFGS: 81 09:12:53 -136.049546 0.040548 BFGS: 82 09:12:54 -136.049301 0.038872 BFGS: 83 09:12:54 -136.048864 0.038488 BFGS: 84 09:12:54 -136.048950 0.038704 BFGS: 85 09:12:55 -136.048717 0.039759 BFGS: 86 09:12:55 -136.049328 0.040957 BFGS: 87 09:12:55 -136.050670 0.050445 BFGS: 88 09:12:56 -136.053335 0.063852 BFGS: 89 09:12:56 -136.054739 0.072839 BFGS: 90 09:12:56 -136.056921 0.078206 BFGS: 91 09:12:57 -136.059276 0.082356 BFGS: 92 09:12:57 -136.060964 0.084428 BFGS: 93 09:12:57 -136.062728 0.085438 BFGS: 94 09:12:57 -136.064750 0.085307 BFGS: 95 09:12:58 -136.066592 0.084374 BFGS: 96 09:12:58 -136.068447 0.082618 BFGS: 97 09:12:58 -136.069618 0.081558 BFGS: 98 09:12:59 -136.071643 0.076611 BFGS: 99 09:12:59 -136.073575 0.071592 BFGS: 100 09:13:00 -136.077016 0.066650 BFGS: 101 09:13:00 -136.078138 0.061548 BFGS: 102 09:13:00 -136.079645 0.056108 BFGS: 103 09:13:01 -136.081008 0.050039 BFGS: 104 09:13:01 -136.082218 0.043582 BFGS: 105 09:13:02 -136.083266 0.036791 BFGS: 106 09:13:02 -136.084142 0.029648 BFGS: 107 09:13:02 -136.084836 0.022150 BFGS: 108 09:13:03 -136.085335 0.014262 BFGS: 109 09:13:03 -136.086322 0.005701 BFGS: 110 09:13:03 -136.086387 0.001324 BFGS: 111 09:13:04 -136.086389 0.000723 BFGS: 112 09:13:04 -136.086394 0.000660 BFGS: 113 09:13:05 -136.086394 0.000390 BFGS: 114 09:13:05 -136.086394 0.000161 BFGS: 115 09:13:05 -136.086393 0.000057 BFGS: 116 09:13:06 -136.086393 0.000024 BFGS: 117 09:13:06 -136.086393 0.000010 BFGS: 118 09:13:06 -136.086393 0.000004 BFGS: 119 09:13:07 -136.086393 0.000002 BFGS: 120 09:13:07 -136.086393 0.000000 BFGS: 121 09:13:08 -136.086393 0.000000 BFGS: 122 09:13:08 -136.086393 0.000000 BFGS: 123 09:13:08 -136.086393 0.000000 Minimization converged after 123 steps. Maximum force component: 7.223850956709141e-09 eV/Angstrom Maximum stress component: 2.3384916943195475e-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 3.47985825e-33 7.13355705e-01] [1.00000000e+00 5.88566675e-01 7.13355705e-01] [4.11433325e-01 4.11433325e-01 7.13355705e-01] [4.11433325e-01 9.01040015e-34 2.13355705e-01] [1.00000000e+00 4.11433325e-01 2.13355705e-01] [5.88566675e-01 5.88566675e-01 2.13355705e-01] [4.78648366e-01 0.00000000e+00 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 8.26442704e-33 4.14769586e-01] [1.00000000e+00 2.52209703e-01 4.14769586e-01] [7.47790297e-01 7.47790297e-01 4.14769586e-01] [7.47790297e-01 6.27610424e-33 9.14769586e-01] [1.00000000e+00 7.47790297e-01 9.14769586e-01] [2.52209703e-01 2.52209703e-01 9.14769586e-01]] cellpar = Cell([[7.157852845041229, -2.94734048339822e-18, 8.017960879109764e-37], [-3.5789264225206145, 6.198882400356426, -2.1997386179217984e-37], [-2.0929864255113568e-37, -1.1448081566559561e-36, 6.356083731743228]]) forces = [[ 1.52600330e-10 -6.27333260e-29 -7.22385096e-09] [-7.63001651e-11 1.32155763e-10 -7.22385096e-09] [-7.63001651e-11 -1.32155763e-10 -7.22385096e-09] [-1.52600330e-10 6.26314499e-29 -7.22385096e-09] [ 7.63001651e-11 -1.32155763e-10 -7.22385096e-09] [ 7.63001651e-11 1.32155763e-10 -7.22385096e-09] [ 5.14344713e-09 -2.11795872e-27 3.92212198e-09] [-2.57172356e-09 4.45435588e-09 3.92212198e-09] [-2.57172356e-09 -4.45435588e-09 3.92212198e-09] [-5.14344713e-09 2.11790778e-27 3.92212198e-09] [ 2.57172356e-09 -4.45435588e-09 3.92212198e-09] [ 2.57172356e-09 4.45435588e-09 3.92212198e-09] [ 1.79645146e-11 -3.32472935e-09 -5.20870466e-11] [ 2.87031782e-09 1.67792240e-09 -5.20870466e-11] [-2.88828234e-09 1.64680695e-09 -5.20870466e-11] [-1.79645146e-11 3.32472935e-09 -5.20870466e-11] [-2.87031782e-09 -1.67792240e-09 -5.20870466e-11] [ 2.88828234e-09 -1.64680695e-09 -5.20870466e-11] [ 2.88828234e-09 1.64680695e-09 -5.20870466e-11] [-1.79645146e-11 -3.32472935e-09 -5.20870466e-11] [-2.87031782e-09 1.67792240e-09 -5.20870466e-11] [-2.88828234e-09 -1.64680695e-09 -5.20870466e-11] [ 1.79645146e-11 3.32472935e-09 -5.20870466e-11] [ 2.87031782e-09 -1.67792240e-09 -5.20870466e-11] [-1.65876461e-09 6.84648262e-28 3.51918043e-09] [ 8.29382303e-10 -1.43653229e-09 3.51918043e-09] [ 8.29382303e-10 1.43653229e-09 3.51918043e-09] [ 1.65876461e-09 -6.83018243e-28 3.51918043e-09] [-8.29382303e-10 1.43653229e-09 3.51918043e-09] [-8.29382303e-10 -1.43653229e-09 3.51918043e-09] [-3.78244132e-10 1.57377038e-28 -1.13274968e-10] [ 1.89122066e-10 -3.27569027e-10 -1.13274968e-10] [ 1.89122066e-10 3.27569027e-10 -1.13274968e-10] [ 3.78244132e-10 -1.60637075e-28 -1.13274968e-10] [-1.89122066e-10 3.27569027e-10 -1.13274968e-10] [-1.89122066e-10 -3.27569027e-10 -1.13274968e-10]] stress = [ 2.03998817e-10 2.03998817e-10 2.33849169e-10 -7.50807659e-33 -1.44493001e-33 2.23514880e-26] energy per atom = -3.744483726465812 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0