element(s): ['O'] AFLOW prototype label: A_oP24_61_3c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.9345', '1.0954503', '1.1286034', '0.96397784', '0.54903628', '0.82432575', '0.85504968', '0.66977468', '0.88726476', '0.74875817', '0.62965334', '0.015772569'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O'] representative atom coordinates = [[0.96397784 0.54903628 0.82432575] [0.85504968 0.66977468 0.88726476] [0.74875817 0.62965334 0.01577257]] spacegroup = 61 cell = [[6.9345, 0, 0], [0, 7.5964, 0], [0, 0, 7.8263]] ========================================= Step Time Energy fmax BFGS: 0 16:11:45 -45.366877 2.702926 BFGS: 1 16:11:45 -47.291722 1.945969 BFGS: 2 16:11:45 -43.701369 9.533871 BFGS: 3 16:11:45 -47.464758 0.730809 BFGS: 4 16:11:45 -47.499343 0.319220 BFGS: 5 16:11:46 -47.534432 0.360276 BFGS: 6 16:11:46 -47.548177 0.297691 BFGS: 7 16:11:46 -47.590177 0.339445 BFGS: 8 16:11:46 -47.645841 0.536307 BFGS: 9 16:11:46 -47.718790 0.584420 BFGS: 10 16:11:46 -47.785576 0.464821 BFGS: 11 16:11:46 -47.838009 0.265981 BFGS: 12 16:11:46 -47.871187 0.132927 BFGS: 13 16:11:47 -47.885324 0.170796 BFGS: 14 16:11:47 -47.887745 0.118490 BFGS: 15 16:11:47 -47.890721 0.081028 BFGS: 16 16:11:47 -47.891989 0.085610 BFGS: 17 16:11:47 -47.892491 0.089368 BFGS: 18 16:11:47 -47.893257 0.100413 BFGS: 19 16:11:47 -47.896093 0.124462 BFGS: 20 16:11:47 -47.901117 0.188752 BFGS: 21 16:11:47 -47.906871 0.224879 BFGS: 22 16:11:47 -47.913313 0.243535 BFGS: 23 16:11:47 -47.920251 0.249836 BFGS: 24 16:11:47 -47.927490 0.246859 BFGS: 25 16:11:47 -47.934831 0.236721 BFGS: 26 16:11:47 -47.942081 0.221175 BFGS: 27 16:11:47 -47.949065 0.201816 BFGS: 28 16:11:47 -47.955643 0.180092 BFGS: 29 16:11:47 -47.961723 0.157226 BFGS: 30 16:11:47 -47.967258 0.134143 BFGS: 31 16:11:48 -47.972233 0.111486 BFGS: 32 16:11:48 -47.976658 0.089696 BFGS: 33 16:11:48 -47.980552 0.069131 BFGS: 34 16:11:48 -47.983943 0.055796 BFGS: 35 16:11:48 -47.986863 0.057852 BFGS: 36 16:11:48 -47.989344 0.058939 BFGS: 37 16:11:48 -47.991419 0.059061 BFGS: 38 16:11:48 -47.993124 0.058207 BFGS: 39 16:11:48 -47.994492 0.056335 BFGS: 40 16:11:48 -47.995560 0.053359 BFGS: 41 16:11:48 -47.996364 0.049113 BFGS: 42 16:11:48 -47.996946 0.049425 BFGS: 43 16:11:48 -47.997358 0.046703 BFGS: 44 16:11:48 -47.997652 0.036376 BFGS: 45 16:11:48 -47.997892 0.023611 BFGS: 46 16:11:48 -47.998166 0.027914 BFGS: 47 16:11:48 -47.998102 0.063260 BFGS: 48 16:11:48 -47.998439 0.046212 BFGS: 49 16:11:48 -47.998566 0.044497 BFGS: 50 16:11:48 -47.999193 0.026758 BFGS: 51 16:11:48 -47.999911 0.034615 BFGS: 52 16:11:48 -48.001126 0.057931 BFGS: 53 16:11:48 -48.003979 0.099133 BFGS: 54 16:11:48 -48.005902 0.106867 BFGS: 55 16:11:48 -48.007796 0.111295 BFGS: 56 16:11:48 -48.009625 0.104260 BFGS: 57 16:11:48 -48.011442 0.105096 BFGS: 58 16:11:48 -48.012970 0.082339 BFGS: 59 16:11:49 -48.014486 0.094438 BFGS: 60 16:11:49 -48.015590 0.065329 BFGS: 61 16:11:49 -48.016528 0.061694 BFGS: 62 16:11:49 -48.017151 0.037961 BFGS: 63 16:11:49 -48.017524 0.031366 BFGS: 64 16:11:49 -48.017621 0.013294 BFGS: 65 16:11:49 -48.017646 0.023965 BFGS: 66 16:11:49 -48.017687 0.022756 BFGS: 67 16:11:49 -48.017778 0.012947 BFGS: 68 16:11:49 -48.017791 0.010893 BFGS: 69 16:11:49 -48.017802 0.009507 BFGS: 70 16:11:49 -48.017815 0.010476 BFGS: 71 16:11:49 -48.017839 0.016104 BFGS: 72 16:11:49 -48.017888 0.021671 BFGS: 73 16:11:49 -48.017996 0.026991 BFGS: 74 16:11:49 -48.018232 0.028327 BFGS: 75 16:11:49 -48.018675 0.030783 BFGS: 76 16:11:49 -48.019160 0.048450 BFGS: 77 16:11:49 -48.019670 0.040843 BFGS: 78 16:11:49 -48.019877 0.008603 BFGS: 79 16:11:49 -48.019897 0.010286 BFGS: 80 16:11:49 -48.019907 0.007725 BFGS: 81 16:11:50 -48.019914 0.007854 BFGS: 82 16:11:50 -48.019935 0.008194 BFGS: 83 16:11:50 -48.019980 0.008269 BFGS: 84 16:11:50 -48.020100 0.009187 BFGS: 85 16:11:50 -48.020380 0.016492 BFGS: 86 16:11:51 -48.020707 0.025182 BFGS: 87 16:11:51 -48.021053 0.030046 BFGS: 88 16:11:51 -48.021418 0.034219 BFGS: 89 16:11:51 -48.021777 0.033864 BFGS: 90 16:11:51 -48.022148 0.039561 BFGS: 91 16:11:51 -48.022458 0.028936 BFGS: 92 16:11:51 -48.022797 0.036380 BFGS: 93 16:11:51 -48.023074 0.030440 BFGS: 94 16:11:52 -48.023333 0.030262 BFGS: 95 16:11:52 -48.023547 0.026034 BFGS: 96 16:11:52 -48.023722 0.024312 BFGS: 97 16:11:52 -48.023843 0.018931 BFGS: 98 16:11:52 -48.023909 0.020506 BFGS: 99 16:11:52 -48.023935 0.014294 BFGS: 100 16:11:52 -48.024010 0.004196 BFGS: 101 16:11:53 -48.024035 0.010207 BFGS: 102 16:11:53 -48.024045 0.003927 BFGS: 103 16:11:53 -48.024047 0.002199 BFGS: 104 16:11:53 -48.024050 0.004158 BFGS: 105 16:11:53 -48.024060 0.008450 BFGS: 106 16:11:53 -48.024083 0.015762 BFGS: 107 16:11:53 -48.024145 0.025546 BFGS: 108 16:11:53 -48.024307 0.029343 BFGS: 109 16:11:53 -48.024505 0.070510 BFGS: 110 16:11:53 -48.024844 0.037264 BFGS: 111 16:11:54 -48.025101 0.028724 BFGS: 112 16:11:54 -48.025332 0.009553 BFGS: 113 16:11:54 -48.025364 0.037182 BFGS: 114 16:11:54 -48.025392 0.005793 BFGS: 115 16:11:54 -48.025407 0.009183 BFGS: 116 16:11:54 -48.025413 0.011343 BFGS: 117 16:11:55 -48.025426 0.013478 BFGS: 118 16:11:55 -48.025438 0.011634 BFGS: 119 16:11:55 -48.025450 0.005658 BFGS: 120 16:11:55 -48.025457 0.002331 BFGS: 121 16:11:55 -48.025460 0.003907 BFGS: 122 16:11:55 -48.025461 0.003523 BFGS: 123 16:11:56 -48.025463 0.003821 BFGS: 124 16:11:56 -48.025467 0.003220 BFGS: 125 16:11:56 -48.025476 0.004842 BFGS: 126 16:11:56 -48.025497 0.006854 BFGS: 127 16:11:56 -48.025544 0.013000 BFGS: 128 16:11:57 -48.025625 0.022078 BFGS: 129 16:11:57 -48.025704 0.022243 BFGS: 130 16:11:57 -48.025745 0.008855 BFGS: 131 16:11:57 -48.025756 0.002819 BFGS: 132 16:11:57 -48.025756 0.000531 BFGS: 133 16:11:57 -48.025757 0.000564 BFGS: 134 16:11:58 -48.025757 0.000181 BFGS: 135 16:11:58 -48.025757 0.000232 BFGS: 136 16:11:58 -48.025757 0.000316 BFGS: 137 16:11:58 -48.025757 0.000469 BFGS: 138 16:11:58 -48.025757 0.000736 BFGS: 139 16:11:58 -48.025757 0.001139 BFGS: 140 16:11:58 -48.025758 0.001690 BFGS: 141 16:11:58 -48.025759 0.002205 BFGS: 142 16:11:58 -48.025762 0.002077 BFGS: 143 16:11:59 -48.025763 0.001005 BFGS: 144 16:11:59 -48.025764 0.000245 BFGS: 145 16:11:59 -48.025764 0.000093 BFGS: 146 16:11:59 -48.025764 0.000040 BFGS: 147 16:11:59 -48.025764 0.000039 BFGS: 148 16:11:59 -48.025764 0.000041 BFGS: 149 16:11:59 -48.025764 0.000044 BFGS: 150 16:11:59 -48.025764 0.000066 BFGS: 151 16:11:59 -48.025764 0.000121 BFGS: 152 16:11:59 -48.025764 0.000208 BFGS: 153 16:11:59 -48.025764 0.000347 BFGS: 154 16:11:59 -48.025764 0.000571 BFGS: 155 16:12:00 -48.025764 0.000919 BFGS: 156 16:12:00 -48.025764 0.001427 BFGS: 157 16:12:00 -48.025765 0.002035 BFGS: 158 16:12:00 -48.025765 0.002370 BFGS: 159 16:12:00 -48.025765 0.001720 BFGS: 160 16:12:00 -48.025766 0.000346 BFGS: 161 16:12:00 -48.025766 0.000032 BFGS: 162 16:12:00 -48.025766 0.000007 BFGS: 163 16:12:00 -48.025766 0.000000 BFGS: 164 16:12:00 -48.025766 0.000000 BFGS: 165 16:12:00 -48.025766 0.000000 BFGS: 166 16:12:00 -48.025766 0.000000 Minimization converged after 166 steps. Maximum force component: 6.556782356905758e-09 eV/Angstrom Maximum stress component: 9.679822865247328e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.93094868 0.57116643 0.79351368] [0.56905132 0.42883357 0.29351368] [0.06905132 0.07116643 0.70648632] [0.43094868 0.92883357 0.20648632] [0.06905132 0.42883357 0.20648632] [0.43094868 0.57116643 0.70648632] [0.93094868 0.92883357 0.29351368] [0.56905132 0.07116643 0.79351368] [0.85540833 0.70824466 0.87074174] [0.64459167 0.29175534 0.37074174] [0.14459167 0.20824466 0.62925826] [0.35540833 0.79175534 0.12925826] [0.14459167 0.29175534 0.12925826] [0.35540833 0.70824466 0.62925826] [0.85540833 0.79175534 0.37074174] [0.64459167 0.20824466 0.87074174] [0.75243956 0.65007763 0.98771732] [0.74756044 0.34992237 0.48771732] [0.24756044 0.15007763 0.51228268] [0.25243956 0.84992237 0.01228268] [0.24756044 0.34992237 0.01228268] [0.25243956 0.65007763 0.51228268] [0.75243956 0.84992237 0.48771732] [0.74756044 0.15007763 0.98771732]] cellpar = Cell([[7.5634684555090335, 3.795303684726941e-36, 0.0], [-3.240626315799092e-35, 7.453377812965964, 0.0], [0.0, 0.0, 8.636699846050774]]) forces = [[-2.96374950e-09 5.33123421e-09 3.67535928e-09] [ 2.96374950e-09 -5.33123421e-09 3.67535928e-09] [ 2.96374950e-09 5.33123421e-09 -3.67535928e-09] [-2.96374950e-09 -5.33123421e-09 -3.67535928e-09] [ 2.96374950e-09 -5.33123421e-09 -3.67535928e-09] [-2.96374950e-09 5.33123421e-09 -3.67535928e-09] [-2.96374950e-09 -5.33123421e-09 3.67535928e-09] [ 2.96374950e-09 5.33123421e-09 3.67535928e-09] [ 3.98368536e-10 -6.55678236e-09 -1.04463536e-10] [-3.98368536e-10 6.55678236e-09 -1.04463536e-10] [-3.98368536e-10 -6.55678236e-09 1.04463536e-10] [ 3.98368536e-10 6.55678236e-09 1.04463536e-10] [-3.98368536e-10 6.55678236e-09 1.04463536e-10] [ 3.98368536e-10 -6.55678236e-09 1.04463536e-10] [ 3.98368536e-10 6.55678236e-09 -1.04463536e-10] [-3.98368536e-10 -6.55678236e-09 -1.04463536e-10] [ 2.75973636e-09 1.36912716e-09 -3.50834943e-09] [-2.75973636e-09 -1.36912716e-09 -3.50834943e-09] [-2.75973636e-09 1.36912716e-09 3.50834943e-09] [ 2.75973636e-09 -1.36912716e-09 3.50834943e-09] [-2.75973636e-09 -1.36912716e-09 3.50834943e-09] [ 2.75973636e-09 1.36912716e-09 3.50834943e-09] [ 2.75973636e-09 -1.36912716e-09 -3.50834943e-09] [-2.75973636e-09 1.36912716e-09 -3.50834943e-09]] stress = [6.08114669e-11 8.76828349e-11 9.67982287e-11 0.00000000e+00 0.00000000e+00 1.39934982e-32] energy per atom = -1.8939919884076153 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0