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 16:07:44 -135.633944 0.359245 BFGS: 1 16:07:45 -135.663061 0.256755 BFGS: 2 16:07:46 -135.712714 0.173245 BFGS: 3 16:07:48 -135.720290 0.168983 BFGS: 4 16:07:48 -135.748327 0.216164 BFGS: 5 16:07:50 -135.760214 0.222398 BFGS: 6 16:07:51 -135.786491 0.216169 BFGS: 7 16:07:52 -135.817270 0.247485 BFGS: 8 16:07:54 -135.847293 0.242465 BFGS: 9 16:07:55 -135.874720 0.194214 BFGS: 10 16:07:56 -135.896633 0.145073 BFGS: 11 16:07:57 -135.910006 0.107121 BFGS: 12 16:07:58 -135.914141 0.079521 BFGS: 13 16:07:59 -135.920335 0.074213 BFGS: 14 16:08:01 -135.923777 0.078634 BFGS: 15 16:08:02 -135.928525 0.080322 BFGS: 16 16:08:03 -135.932794 0.068913 BFGS: 17 16:08:04 -135.935830 0.071895 BFGS: 18 16:08:05 -135.937887 0.068245 BFGS: 19 16:08:07 -135.940547 0.065045 BFGS: 20 16:08:08 -135.945130 0.085279 BFGS: 21 16:08:09 -135.951926 0.085742 BFGS: 22 16:08:10 -135.957971 0.071191 BFGS: 23 16:08:11 -135.960803 0.054969 BFGS: 24 16:08:12 -135.961930 0.039493 BFGS: 25 16:08:13 -135.962766 0.041091 BFGS: 26 16:08:14 -135.964174 0.057701 BFGS: 27 16:08:15 -135.966591 0.076119 BFGS: 28 16:08:16 -135.970702 0.089646 BFGS: 29 16:08:17 -135.975007 0.087539 BFGS: 30 16:08:19 -135.979901 0.077799 BFGS: 31 16:08:20 -135.985251 0.070627 BFGS: 32 16:08:21 -135.990575 0.071459 BFGS: 33 16:08:22 -135.993602 0.078945 BFGS: 34 16:08:23 -135.997280 0.087309 BFGS: 35 16:08:24 -136.002602 0.094797 BFGS: 36 16:08:24 -136.011554 0.088817 BFGS: 37 16:08:25 -136.018108 0.078293 BFGS: 38 16:08:26 -136.023640 0.069564 BFGS: 39 16:08:27 -136.028153 0.056156 BFGS: 40 16:08:28 -136.031581 0.041422 BFGS: 41 16:08:29 -136.033931 0.036687 BFGS: 42 16:08:30 -136.035306 0.032974 BFGS: 43 16:08:31 -136.035983 0.035469 BFGS: 44 16:08:31 -136.036604 0.036010 BFGS: 45 16:08:32 -136.038422 0.041419 BFGS: 46 16:08:33 -136.040968 0.051376 BFGS: 47 16:08:34 -136.044316 0.056758 BFGS: 48 16:08:35 -136.048379 0.056019 BFGS: 49 16:08:35 -136.052836 0.046217 BFGS: 50 16:08:36 -136.056452 0.018207 BFGS: 51 16:08:37 -136.056968 0.015362 BFGS: 52 16:08:37 -136.057278 0.013515 BFGS: 53 16:08:38 -136.057380 0.012660 BFGS: 54 16:08:39 -136.057546 0.012097 BFGS: 55 16:08:40 -136.057799 0.013157 BFGS: 56 16:08:41 -136.058217 0.014282 BFGS: 57 16:08:42 -136.058597 0.014433 BFGS: 58 16:08:43 -136.058738 0.013513 BFGS: 59 16:08:44 -136.058754 0.012757 BFGS: 60 16:08:45 -136.058769 0.012302 BFGS: 61 16:08:45 -136.058825 0.011631 BFGS: 62 16:08:46 -136.058989 0.010698 BFGS: 63 16:08:47 -136.059395 0.013655 BFGS: 64 16:08:48 -136.060131 0.013975 BFGS: 65 16:08:49 -136.060982 0.010537 BFGS: 66 16:08:50 -136.061482 0.012066 BFGS: 67 16:08:50 -136.061591 0.013305 BFGS: 68 16:08:51 -136.061603 0.013469 BFGS: 69 16:08:52 -136.061616 0.013551 BFGS: 70 16:08:53 -136.061649 0.013641 BFGS: 71 16:08:54 -136.061733 0.013736 BFGS: 72 16:08:55 -136.061952 0.013795 BFGS: 73 16:08:56 -136.062506 0.013673 BFGS: 74 16:08:57 -136.063136 0.016415 BFGS: 75 16:08:57 -136.063772 0.017911 BFGS: 76 16:08:58 -136.064419 0.018661 BFGS: 77 16:08:59 -136.065073 0.018978 BFGS: 78 16:09:00 -136.065727 0.019013 BFGS: 79 16:09:01 -136.066376 0.018853 BFGS: 80 16:09:02 -136.067016 0.018555 BFGS: 81 16:09:03 -136.067642 0.018155 BFGS: 82 16:09:03 -136.068253 0.017681 BFGS: 83 16:09:04 -136.068845 0.017153 BFGS: 84 16:09:05 -136.069418 0.016585 BFGS: 85 16:09:06 -136.069969 0.015989 BFGS: 86 16:09:06 -136.070499 0.015371 BFGS: 87 16:09:07 -136.071006 0.014736 BFGS: 88 16:09:08 -136.071490 0.014089 BFGS: 89 16:09:09 -136.071951 0.013432 BFGS: 90 16:09:09 -136.072388 0.012767 BFGS: 91 16:09:10 -136.072802 0.012094 BFGS: 92 16:09:11 -136.073192 0.011415 BFGS: 93 16:09:12 -136.073557 0.010729 BFGS: 94 16:09:12 -136.073899 0.010035 BFGS: 95 16:09:13 -136.074216 0.009334 BFGS: 96 16:09:14 -136.074508 0.008625 BFGS: 97 16:09:15 -136.074776 0.007906 BFGS: 98 16:09:15 -136.075018 0.007178 BFGS: 99 16:09:16 -136.075236 0.006438 BFGS: 100 16:09:17 -136.075428 0.005685 BFGS: 101 16:09:18 -136.075594 0.004918 BFGS: 102 16:09:18 -136.075734 0.004133 BFGS: 103 16:09:19 -136.075848 0.003326 BFGS: 104 16:09:19 -136.075935 0.002492 BFGS: 105 16:09:20 -136.075996 0.001618 BFGS: 106 16:09:21 -136.076029 0.000679 BFGS: 107 16:09:22 -136.076035 0.000131 BFGS: 108 16:09:22 -136.076035 0.000078 BFGS: 109 16:09:23 -136.076035 0.000024 BFGS: 110 16:09:24 -136.076035 0.000010 BFGS: 111 16:09:25 -136.076035 0.000001 BFGS: 112 16:09:26 -136.076035 0.000000 BFGS: 113 16:09:26 -136.076035 0.000000 BFGS: 114 16:09:27 -136.076035 0.000000 BFGS: 115 16:09:28 -136.076035 0.000000 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