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_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_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 15:42:32 -135.633944 0.3592 BFGS: 1 15:42:32 -135.663061 0.2568 BFGS: 2 15:42:34 -135.712714 0.1732 BFGS: 3 15:42:36 -135.720290 0.1690 BFGS: 4 15:42:37 -135.748327 0.2162 BFGS: 5 15:42:38 -135.760214 0.2224 BFGS: 6 15:42:41 -135.786491 0.2162 BFGS: 7 15:42:43 -135.817270 0.2475 BFGS: 8 15:42:44 -135.847293 0.2425 BFGS: 9 15:42:46 -135.874720 0.1942 BFGS: 10 15:42:48 -135.896633 0.1451 BFGS: 11 15:42:49 -135.910006 0.1071 BFGS: 12 15:42:52 -135.914141 0.0795 BFGS: 13 15:42:54 -135.920335 0.0742 BFGS: 14 15:42:55 -135.923777 0.0786 BFGS: 15 15:42:57 -135.928525 0.0803 BFGS: 16 15:42:59 -135.932794 0.0689 BFGS: 17 15:43:00 -135.935830 0.0719 BFGS: 18 15:43:01 -135.937887 0.0682 BFGS: 19 15:43:03 -135.940547 0.0650 BFGS: 20 15:43:05 -135.945130 0.0853 BFGS: 21 15:43:07 -135.951926 0.0857 BFGS: 22 15:43:09 -135.957971 0.0712 BFGS: 23 15:43:11 -135.960803 0.0550 BFGS: 24 15:43:14 -135.961930 0.0395 BFGS: 25 15:43:16 -135.962766 0.0411 BFGS: 26 15:43:19 -135.964174 0.0577 BFGS: 27 15:43:21 -135.966591 0.0761 BFGS: 28 15:43:23 -135.970702 0.0896 BFGS: 29 15:43:23 -135.975007 0.0875 BFGS: 30 15:43:25 -135.979901 0.0778 BFGS: 31 15:43:25 -135.985251 0.0706 BFGS: 32 15:43:27 -135.990575 0.0715 BFGS: 33 15:43:29 -135.993602 0.0789 BFGS: 34 15:43:31 -135.997280 0.0873 BFGS: 35 15:43:32 -136.002602 0.0948 BFGS: 36 15:43:33 -136.011554 0.0888 BFGS: 37 15:43:36 -136.018108 0.0783 BFGS: 38 15:43:38 -136.023640 0.0696 BFGS: 39 15:43:39 -136.028153 0.0562 BFGS: 40 15:43:41 -136.031581 0.0414 BFGS: 41 15:43:43 -136.033931 0.0367 BFGS: 42 15:43:45 -136.035306 0.0330 BFGS: 43 15:43:46 -136.035983 0.0355 BFGS: 44 15:43:48 -136.036604 0.0360 BFGS: 45 15:43:49 -136.038422 0.0414 BFGS: 46 15:43:50 -136.040968 0.0514 BFGS: 47 15:43:52 -136.044316 0.0568 BFGS: 48 15:43:54 -136.048379 0.0560 BFGS: 49 15:43:55 -136.052836 0.0462 BFGS: 50 15:43:56 -136.056452 0.0182 BFGS: 51 15:43:58 -136.056968 0.0154 BFGS: 52 15:43:59 -136.057278 0.0135 BFGS: 53 15:44:00 -136.057380 0.0127 BFGS: 54 15:44:01 -136.057546 0.0121 BFGS: 55 15:44:03 -136.057799 0.0132 BFGS: 56 15:44:04 -136.058217 0.0143 BFGS: 57 15:44:05 -136.058597 0.0144 BFGS: 58 15:44:06 -136.058738 0.0135 BFGS: 59 15:44:08 -136.058754 0.0128 BFGS: 60 15:44:09 -136.058769 0.0123 BFGS: 61 15:44:11 -136.058825 0.0116 BFGS: 62 15:44:12 -136.058989 0.0107 BFGS: 63 15:44:13 -136.059395 0.0137 BFGS: 64 15:44:14 -136.060131 0.0140 BFGS: 65 15:44:16 -136.060982 0.0105 BFGS: 66 15:44:16 -136.061482 0.0121 BFGS: 67 15:44:18 -136.061591 0.0133 BFGS: 68 15:44:19 -136.061603 0.0135 BFGS: 69 15:44:21 -136.061616 0.0136 BFGS: 70 15:44:22 -136.061649 0.0136 BFGS: 71 15:44:23 -136.061733 0.0137 BFGS: 72 15:44:25 -136.061952 0.0138 BFGS: 73 15:44:25 -136.062506 0.0137 BFGS: 74 15:44:26 -136.063136 0.0164 BFGS: 75 15:44:27 -136.063772 0.0179 BFGS: 76 15:44:27 -136.064419 0.0187 BFGS: 77 15:44:28 -136.065073 0.0190 BFGS: 78 15:44:29 -136.065727 0.0190 BFGS: 79 15:44:30 -136.066376 0.0189 BFGS: 80 15:44:30 -136.067016 0.0186 BFGS: 81 15:44:30 -136.067642 0.0182 BFGS: 82 15:44:31 -136.068253 0.0177 BFGS: 83 15:44:32 -136.068845 0.0172 BFGS: 84 15:44:33 -136.069418 0.0166 BFGS: 85 15:44:34 -136.069969 0.0160 BFGS: 86 15:44:36 -136.070499 0.0154 BFGS: 87 15:44:37 -136.071006 0.0147 BFGS: 88 15:44:37 -136.071490 0.0141 BFGS: 89 15:44:38 -136.071951 0.0134 BFGS: 90 15:44:39 -136.072388 0.0128 BFGS: 91 15:44:39 -136.072802 0.0121 BFGS: 92 15:44:40 -136.073192 0.0114 BFGS: 93 15:44:41 -136.073557 0.0107 BFGS: 94 15:44:41 -136.073899 0.0100 BFGS: 95 15:44:42 -136.074216 0.0093 BFGS: 96 15:44:42 -136.074508 0.0086 BFGS: 97 15:44:43 -136.074776 0.0079 BFGS: 98 15:44:44 -136.075018 0.0072 BFGS: 99 15:44:45 -136.075236 0.0064 BFGS: 100 15:44:46 -136.075428 0.0057 BFGS: 101 15:44:47 -136.075594 0.0049 BFGS: 102 15:44:48 -136.075734 0.0041 BFGS: 103 15:44:49 -136.075848 0.0033 BFGS: 104 15:44:50 -136.075935 0.0025 BFGS: 105 15:44:51 -136.075996 0.0016 BFGS: 106 15:44:51 -136.076029 0.0007 BFGS: 107 15:44:52 -136.076035 0.0001 BFGS: 108 15:44:53 -136.076035 0.0001 BFGS: 109 15:44:54 -136.076035 0.0000 BFGS: 110 15:44:55 -136.076035 0.0000 BFGS: 111 15:44:56 -136.076035 0.0000 BFGS: 112 15:44:56 -136.076035 0.0000 BFGS: 113 15:44:57 -136.076035 0.0000 BFGS: 114 15:44:57 -136.076035 0.0000 BFGS: 115 15:44:58 -136.076035 0.0000 Minimization converged after 115 steps. Maximum force component: 3.02955593906891e-09 eV/Angstrom Maximum stress component: 1.0185366891589497e-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 = [[7.38048123e-03 3.34167172e-01 1.79567627e-01] [9.92619519e-01 6.65832828e-01 6.79567627e-01] [1.65832828e-01 5.07380481e-01 4.29567627e-01] [8.34167172e-01 4.92619519e-01 9.29567627e-01] [4.92619519e-01 8.34167172e-01 7.04323732e-02] [5.07380481e-01 1.65832828e-01 5.70432373e-01] [3.34167172e-01 7.38048123e-03 8.20432373e-01] [6.65832828e-01 9.92619519e-01 3.20432373e-01] [1.26981988e-01 1.59363848e-01 2.66286010e-01] [8.73018012e-01 8.40636152e-01 7.66286010e-01] [3.40636152e-01 6.26981988e-01 5.16286010e-01] [6.59363848e-01 3.73018012e-01 1.62860096e-02] [3.73018012e-01 6.59363848e-01 9.83713990e-01] [6.26981988e-01 3.40636152e-01 4.83713990e-01] [1.59363848e-01 1.26981988e-01 7.33713990e-01] [8.40636152e-01 8.73018012e-01 2.33713990e-01] [3.05454759e-01 3.56337972e-01 1.02106475e-01] [6.94545241e-01 6.43662028e-01 6.02106475e-01] [1.43662028e-01 8.05454759e-01 3.52106475e-01] [8.56337972e-01 1.94545241e-01 8.52106475e-01] [1.94545241e-01 8.56337972e-01 1.47893525e-01] [8.05454759e-01 1.43662028e-01 6.47893525e-01] [3.56337972e-01 3.05454759e-01 8.97893525e-01] [6.43662028e-01 6.94545241e-01 3.97893525e-01] [3.94690017e-01 3.94690017e-01 4.52733679e-32] [6.05309983e-01 6.05309983e-01 5.00000000e-01] [1.05309983e-01 8.94690017e-01 2.50000000e-01] [8.94690017e-01 1.05309983e-01 7.50000000e-01] [1.24594341e-01 3.06806668e-01 2.53201630e-01] [8.75405659e-01 6.93193332e-01 7.53201630e-01] [1.93193332e-01 6.24594341e-01 5.03201630e-01] [8.06806668e-01 3.75405659e-01 3.20162990e-03] [3.75405659e-01 8.06806668e-01 9.96798370e-01] [6.24594341e-01 1.93193332e-01 4.96798370e-01] [3.06806668e-01 1.24594341e-01 7.46798370e-01] [6.93193332e-01 8.75405659e-01 2.46798370e-01]] cellpar = Cell([[6.7197690005955755, 1.096527046347426e-36, 3.3054925124068987e-38], [3.163610801809748e-36, 6.719769000595588, 2.4147640384617075e-19], [5.034836355565548e-37, 3.116662821808575e-19, 7.562020173227115]]) forces = [[-3.02955594e-09 -9.07369121e-11 5.11161094e-10] [ 3.02955594e-09 9.07369121e-11 5.11161094e-10] [ 9.07369121e-11 -3.02955594e-09 5.11161094e-10] [-9.07369121e-11 3.02955594e-09 5.11161094e-10] [ 3.02955594e-09 -9.07369121e-11 -5.11161094e-10] [-3.02955594e-09 9.07369121e-11 -5.11161094e-10] [-9.07369121e-11 -3.02955594e-09 -5.11161094e-10] [ 9.07369121e-11 3.02955594e-09 -5.11161094e-10] [ 1.08829826e-09 -1.50806249e-09 3.62872395e-10] [-1.08829826e-09 1.50806249e-09 3.62872395e-10] [ 1.50806249e-09 1.08829826e-09 3.62872395e-10] [-1.50806249e-09 -1.08829826e-09 3.62872395e-10] [-1.08829826e-09 -1.50806249e-09 -3.62872395e-10] [ 1.08829826e-09 1.50806249e-09 -3.62872395e-10] [-1.50806249e-09 1.08829826e-09 -3.62872395e-10] [ 1.50806249e-09 -1.08829826e-09 -3.62872395e-10] [ 1.76438246e-09 -2.11381770e-09 1.20681891e-10] [-1.76438246e-09 2.11381770e-09 1.20681891e-10] [ 2.11381770e-09 1.76438246e-09 1.20681891e-10] [-2.11381770e-09 -1.76438246e-09 1.20681891e-10] [-1.76438246e-09 -2.11381770e-09 -1.20681891e-10] [ 1.76438246e-09 2.11381770e-09 -1.20681891e-10] [-2.11381770e-09 1.76438246e-09 -1.20681891e-10] [ 2.11381770e-09 -1.76438246e-09 -1.20681891e-10] [ 2.80314408e-09 2.80314408e-09 1.03714301e-28] [-2.80314408e-09 -2.80314408e-09 -9.92402647e-29] [-2.80314408e-09 2.80314408e-09 1.02222956e-28] [ 2.80314408e-09 -2.80314408e-09 -9.92402647e-29] [-4.72328359e-10 1.04107938e-09 -6.88725202e-10] [ 4.72328359e-10 -1.04107938e-09 -6.88725202e-10] [-1.04107938e-09 -4.72328359e-10 -6.88725202e-10] [ 1.04107938e-09 4.72328359e-10 -6.88725202e-10] [ 4.72328359e-10 1.04107938e-09 6.88725202e-10] [-4.72328359e-10 -1.04107938e-09 6.88725202e-10] [ 1.04107938e-09 -4.72328359e-10 6.88725202e-10] [-1.04107938e-09 4.72328359e-10 6.88725202e-10]] stress = [-1.01853669e-10 -1.01853669e-10 -5.66295561e-11 1.88665551e-27 2.00664841e-48 -1.64278832e-62] energy per atom = -3.743675676480604 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0