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 00:13:24 -135.127801 0.4350 BFGS: 1 00:13:24 -135.195056 0.3268 BFGS: 2 00:13:24 -135.316833 0.0923 BFGS: 3 00:13:24 -135.320027 0.0829 BFGS: 4 00:13:24 -135.321376 0.0783 BFGS: 5 00:13:24 -135.323490 0.0831 BFGS: 6 00:13:24 -135.328650 0.1675 BFGS: 7 00:13:24 -135.339728 0.2703 BFGS: 8 00:13:24 -135.354015 0.3147 BFGS: 9 00:13:24 -135.367069 0.2395 BFGS: 10 00:13:24 -135.377316 0.1294 BFGS: 11 00:13:24 -135.385295 0.0886 BFGS: 12 00:13:24 -135.389114 0.0977 BFGS: 13 00:13:24 -135.397579 0.1616 BFGS: 14 00:13:24 -135.405303 0.1555 BFGS: 15 00:13:24 -135.411802 0.1189 BFGS: 16 00:13:25 -135.415336 0.1113 BFGS: 17 00:13:25 -135.417262 0.1067 BFGS: 18 00:13:25 -135.421738 0.1415 BFGS: 19 00:13:25 -135.431185 0.2234 BFGS: 20 00:13:25 -135.451437 0.2906 BFGS: 21 00:13:25 -135.470909 0.3138 BFGS: 22 00:13:25 -135.487235 0.3171 BFGS: 23 00:13:25 -135.504239 0.3096 BFGS: 24 00:13:25 -135.518961 0.2967 BFGS: 25 00:13:25 -135.534891 0.2799 BFGS: 26 00:13:25 -135.548115 0.2623 BFGS: 27 00:13:25 -135.560420 0.2429 BFGS: 28 00:13:25 -135.572002 0.2267 BFGS: 29 00:13:25 -135.586739 0.2048 BFGS: 30 00:13:25 -135.599159 0.1997 BFGS: 31 00:13:25 -135.608653 0.1776 BFGS: 32 00:13:25 -135.617707 0.1671 BFGS: 33 00:13:25 -135.626411 0.1505 BFGS: 34 00:13:26 -135.637804 0.1374 BFGS: 35 00:13:26 -135.645939 0.1237 BFGS: 36 00:13:26 -135.655143 0.1107 BFGS: 37 00:13:26 -135.669901 0.1140 BFGS: 38 00:13:26 -135.677521 0.1187 BFGS: 39 00:13:26 -135.685584 0.1226 BFGS: 40 00:13:26 -135.693179 0.1261 BFGS: 41 00:13:26 -135.704116 0.1285 BFGS: 42 00:13:26 -135.711926 0.1309 BFGS: 43 00:13:26 -135.720285 0.1315 BFGS: 44 00:13:26 -135.728414 0.1317 BFGS: 45 00:13:26 -135.737847 0.1386 BFGS: 46 00:13:26 -135.749708 0.1430 BFGS: 47 00:13:26 -135.760886 0.1552 BFGS: 48 00:13:26 -135.772872 0.1561 BFGS: 49 00:13:26 -135.786625 0.1633 BFGS: 50 00:13:27 -135.800692 0.1556 BFGS: 51 00:13:27 -135.817400 0.1559 BFGS: 52 00:13:27 -135.831781 0.1363 BFGS: 53 00:13:27 -135.845080 0.1287 BFGS: 54 00:13:27 -135.854543 0.1008 BFGS: 55 00:13:27 -135.865090 0.0932 BFGS: 56 00:13:27 -135.869719 0.1097 BFGS: 57 00:13:27 -135.873214 0.1141 BFGS: 58 00:13:27 -135.880649 0.1120 BFGS: 59 00:13:27 -135.895022 0.1655 BFGS: 60 00:13:27 -135.921914 0.1994 BFGS: 61 00:13:27 -135.936498 0.2011 BFGS: 62 00:13:27 -135.948703 0.2031 BFGS: 63 00:13:27 -135.960985 0.1819 BFGS: 64 00:13:27 -135.969489 0.1818 BFGS: 65 00:13:27 -135.976137 0.1586 BFGS: 66 00:13:28 -135.982909 0.1589 BFGS: 67 00:13:28 -135.988404 0.1391 BFGS: 68 00:13:28 -135.997225 0.1348 BFGS: 69 00:13:28 -136.004128 0.1203 BFGS: 70 00:13:28 -136.010672 0.1146 BFGS: 71 00:13:28 -136.015176 0.1056 BFGS: 72 00:13:28 -136.020373 0.0966 BFGS: 73 00:13:28 -136.024616 0.0874 BFGS: 74 00:13:28 -136.028841 0.0816 BFGS: 75 00:13:28 -136.032659 0.0762 BFGS: 76 00:13:28 -136.036197 0.0739 BFGS: 77 00:13:28 -136.039015 0.0739 BFGS: 78 00:13:28 -136.041944 0.0716 BFGS: 79 00:13:28 -136.047342 0.0678 BFGS: 80 00:13:28 -136.049173 0.0397 BFGS: 81 00:13:29 -136.049546 0.0405 BFGS: 82 00:13:29 -136.049301 0.0389 BFGS: 83 00:13:29 -136.048864 0.0385 BFGS: 84 00:13:29 -136.048950 0.0387 BFGS: 85 00:13:29 -136.048717 0.0398 BFGS: 86 00:13:29 -136.049328 0.0410 BFGS: 87 00:13:29 -136.050670 0.0504 BFGS: 88 00:13:29 -136.053335 0.0639 BFGS: 89 00:13:29 -136.054739 0.0728 BFGS: 90 00:13:29 -136.056921 0.0782 BFGS: 91 00:13:29 -136.059276 0.0824 BFGS: 92 00:13:29 -136.060964 0.0844 BFGS: 93 00:13:29 -136.062728 0.0854 BFGS: 94 00:13:29 -136.064750 0.0853 BFGS: 95 00:13:29 -136.066592 0.0844 BFGS: 96 00:13:30 -136.068447 0.0826 BFGS: 97 00:13:30 -136.069618 0.0816 BFGS: 98 00:13:30 -136.071643 0.0766 BFGS: 99 00:13:30 -136.073575 0.0716 BFGS: 100 00:13:30 -136.077016 0.0667 BFGS: 101 00:13:30 -136.078138 0.0615 BFGS: 102 00:13:30 -136.079645 0.0561 BFGS: 103 00:13:30 -136.081008 0.0500 BFGS: 104 00:13:30 -136.082218 0.0436 BFGS: 105 00:13:30 -136.083266 0.0368 BFGS: 106 00:13:30 -136.084142 0.0296 BFGS: 107 00:13:30 -136.084836 0.0221 BFGS: 108 00:13:30 -136.085335 0.0143 BFGS: 109 00:13:30 -136.086322 0.0057 BFGS: 110 00:13:30 -136.086387 0.0013 BFGS: 111 00:13:30 -136.086389 0.0007 BFGS: 112 00:13:31 -136.086394 0.0007 BFGS: 113 00:13:31 -136.086394 0.0004 BFGS: 114 00:13:31 -136.086394 0.0002 BFGS: 115 00:13:31 -136.086393 0.0001 BFGS: 116 00:13:31 -136.086393 0.0000 BFGS: 117 00:13:31 -136.086393 0.0000 BFGS: 118 00:13:31 -136.086393 0.0000 BFGS: 119 00:13:31 -136.086393 0.0000 BFGS: 120 00:13:31 -136.086393 0.0000 BFGS: 121 00:13:31 -136.086393 0.0000 BFGS: 122 00:13:31 -136.086393 0.0000 BFGS: 123 00:13:31 -136.086393 0.0000 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