element(s): ['C', 'H', 'O'] AFLOW prototype label: A2BC2_mP20_11_4e_2e_4e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'x10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.2174', '0.91419243', '0.99874546', '90.0979', '0.097038926', '0.79652128', '0.30541244', '0.89531951', '0.41068245', '0.68483054', '0.19379718', '0.58089939', '0.77801289', '0.7614316', '0.26739185', '0.21538768', '0.90580805', '0.87706109', '0.38326238', '0.087910201', '0.59923792', '0.61577829', '0.1218019', '0.39309693'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'H', 'H', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.90296107 0.25 0.20347872] [0.69458756 0.25 0.10468049] [0.58931755 0.25 0.31516946] [0.80620282 0.25 0.41910061] [0.22198711 0.25 0.2385684 ] [0.73260815 0.25 0.78461232] [0.09419195 0.25 0.12293891] [0.61673762 0.25 0.9120898 ] [0.40076208 0.25 0.38422171] [0.8781981 0.25 0.60690307]] spacegroup = 11 cell = [[6.2174, 0, 0], [0, 5.6839, 0], [-0.010610197633311, 0, 6.2095909352957]] ========================================= Step Time Energy fmax BFGS: 0 16:59:47 -90.793517 36.404372 BFGS: 1 16:59:47 -104.725335 12.351340 BFGS: 2 16:59:48 -109.439275 10.667717 BFGS: 3 16:59:48 -107.936872 9.941057 BFGS: 4 16:59:48 -109.652498 7.361784 BFGS: 5 16:59:49 -109.212662 11.614471 BFGS: 6 16:59:49 -110.901017 9.089590 BFGS: 7 16:59:50 -107.774057 14.283996 BFGS: 8 16:59:50 -109.467673 12.809035 BFGS: 9 16:59:51 -108.961928 14.593716 BFGS: 10 16:59:51 -110.926675 8.793206 BFGS: 11 16:59:52 -108.716719 11.960072 BFGS: 12 16:59:52 -111.022469 8.438553 BFGS: 13 16:59:53 -107.777436 13.297814 BFGS: 14 16:59:53 -110.257577 10.688441 BFGS: 15 16:59:54 -108.941813 11.741158 BFGS: 16 16:59:54 -111.098106 11.263283 BFGS: 17 16:59:54 -108.613340 13.024795 BFGS: 18 16:59:54 -110.293274 8.658945 BFGS: 19 16:59:55 -110.242926 9.583264 BFGS: 20 16:59:55 -111.315397 6.028532 BFGS: 21 16:59:55 -111.118782 6.404608 BFGS: 22 16:59:55 -111.025115 11.027536 BFGS: 23 16:59:55 -111.405428 5.726393 BFGS: 24 16:59:55 -111.515874 2.995558 BFGS: 25 16:59:55 -111.545371 2.508327 BFGS: 26 16:59:55 -111.557809 1.646267 BFGS: 27 16:59:55 -111.570734 1.064419 BFGS: 28 16:59:55 -111.578572 0.840196 BFGS: 29 16:59:55 -111.593916 1.020054 BFGS: 30 16:59:55 -111.603982 0.888279 BFGS: 31 16:59:56 -111.593550 2.099079 BFGS: 32 16:59:56 -111.617392 0.626012 BFGS: 33 16:59:56 -111.623249 0.307837 BFGS: 34 16:59:56 -111.646063 0.991768 BFGS: 35 16:59:56 -111.655190 0.672041 BFGS: 36 16:59:56 -111.658790 0.297064 BFGS: 37 16:59:56 -111.660582 0.313202 BFGS: 38 16:59:56 -111.663010 0.551355 BFGS: 39 16:59:56 -111.665530 0.522821 BFGS: 40 16:59:56 -111.668374 0.268359 BFGS: 41 16:59:56 -111.678992 0.407403 BFGS: 42 16:59:56 -111.683568 0.595767 BFGS: 43 16:59:56 -111.687673 0.578177 BFGS: 44 16:59:56 -111.690840 0.372918 BFGS: 45 16:59:56 -111.692344 0.243236 BFGS: 46 16:59:56 -111.693525 0.275914 BFGS: 47 16:59:56 -111.694825 0.362811 BFGS: 48 16:59:56 -111.696288 0.368520 BFGS: 49 16:59:56 -111.697907 0.273381 BFGS: 50 16:59:56 -111.707310 0.321286 BFGS: 51 16:59:56 -111.710550 0.381086 BFGS: 52 16:59:56 -111.714615 0.465129 BFGS: 53 16:59:56 -111.718567 0.461757 BFGS: 54 16:59:56 -111.729077 0.394041 BFGS: 55 16:59:56 -111.730604 0.345196 BFGS: 56 16:59:56 -111.731129 0.302618 BFGS: 57 16:59:56 -111.732506 0.345361 BFGS: 58 16:59:56 -111.733978 0.447479 BFGS: 59 16:59:56 -111.738051 0.548739 BFGS: 60 16:59:56 -111.741657 0.589164 BFGS: 61 16:59:56 -111.745439 0.572042 BFGS: 62 16:59:57 -111.749299 0.539335 BFGS: 63 16:59:57 -111.761740 0.503347 BFGS: 64 16:59:57 -111.765274 0.468693 BFGS: 65 16:59:57 -111.768841 0.421523 BFGS: 66 16:59:57 -111.772231 0.371964 BFGS: 67 16:59:57 -111.775380 0.319799 BFGS: 68 16:59:57 -111.778264 0.268325 BFGS: 69 16:59:57 -111.780870 0.217496 BFGS: 70 16:59:57 -111.790200 0.170304 BFGS: 71 16:59:57 -111.792033 0.145225 BFGS: 72 16:59:58 -111.793776 0.126998 BFGS: 73 16:59:58 -111.795316 0.130463 BFGS: 74 16:59:59 -111.804332 0.149993 BFGS: 75 16:59:59 -111.805521 0.184025 BFGS: 76 17:00:00 -111.806888 0.227543 BFGS: 77 17:00:01 -111.808935 0.242217 BFGS: 78 17:00:01 -111.805224 0.240514 BFGS: 79 17:00:01 -111.809716 0.219865 BFGS: 80 17:00:02 -111.815359 0.370486 BFGS: 81 17:00:03 -111.820985 0.292794 BFGS: 82 17:00:03 -111.824811 0.347951 BFGS: 83 17:00:04 -111.826677 0.289899 BFGS: 84 17:00:05 -111.827823 0.250866 BFGS: 85 17:00:07 -111.828462 0.175420 BFGS: 86 17:00:08 -111.828626 0.129887 BFGS: 87 17:00:10 -111.828657 0.139881 BFGS: 88 17:00:13 -111.828694 0.168933 BFGS: 89 17:00:15 -111.828707 0.176211 BFGS: 90 17:00:16 -111.828769 0.201316 BFGS: 91 17:00:17 -111.828864 0.218013 BFGS: 92 17:00:19 -111.829127 0.288863 BFGS: 93 17:00:20 -111.829652 0.379137 BFGS: 94 17:00:21 -111.830633 0.477562 BFGS: 95 17:00:23 -111.831678 0.482429 BFGS: 96 17:00:25 -111.832708 0.370579 BFGS: 97 17:00:26 -111.833117 0.192994 BFGS: 98 17:00:29 -111.833145 0.173524 BFGS: 99 17:00:30 -111.833147 0.177361 BFGS: 100 17:00:31 -111.833148 0.177357 BFGS: 101 17:00:32 -111.833148 0.178437 BFGS: 102 17:00:33 -111.833149 0.178957 BFGS: 103 17:00:34 -111.833154 0.181401 BFGS: 104 17:00:35 -111.833162 0.184754 BFGS: 105 17:00:37 -111.833183 0.192003 BFGS: 106 17:00:39 -111.833230 0.204576 BFGS: 107 17:00:39 -111.833339 0.226837 BFGS: 108 17:00:40 -111.833545 0.259275 BFGS: 109 17:00:40 -111.833775 0.277534 BFGS: 110 17:00:41 -111.834025 0.274094 BFGS: 111 17:00:43 -111.834214 0.225473 BFGS: 112 17:00:44 -111.834228 0.177241 BFGS: 113 17:00:45 -111.834230 0.173118 BFGS: 114 17:00:46 -111.834232 0.167758 BFGS: 115 17:00:48 -111.834239 0.164185 BFGS: 116 17:00:50 -111.834260 0.158191 BFGS: 117 17:00:52 -111.834323 0.148852 BFGS: 118 17:00:54 -111.834497 0.173031 BFGS: 119 17:00:54 -111.834753 0.211448 BFGS: 120 17:00:55 -111.835042 0.244540 BFGS: 121 17:00:56 -111.835366 0.270604 BFGS: 122 17:00:57 -111.835718 0.289332 BFGS: 123 17:00:58 -111.836093 0.299802 BFGS: 124 17:00:59 -111.836474 0.301135 BFGS: 125 17:01:00 -111.836847 0.310793 BFGS: 126 17:01:01 -111.837207 0.328968 BFGS: 127 17:01:02 -111.837550 0.341721 BFGS: 128 17:01:03 -111.837870 0.351014 BFGS: 129 17:01:05 -111.838174 0.351336 BFGS: 130 17:01:06 -111.838445 0.367118 BFGS: 131 17:01:08 -111.838751 0.286329 BFGS: 132 17:01:10 -111.838947 0.372382 BFGS: 133 17:01:10 -111.839170 0.385464 BFGS: 134 17:01:11 -111.839394 0.386829 BFGS: 135 17:01:12 -111.839620 0.380474 BFGS: 136 17:01:13 -111.839845 0.368519 BFGS: 137 17:01:13 -111.840068 0.352773 BFGS: 138 17:01:14 -111.840287 0.334363 BFGS: 139 17:01:15 -111.840500 0.314334 BFGS: 140 17:01:16 -111.840707 0.293282 BFGS: 141 17:01:17 -111.840904 0.272257 BFGS: 142 17:01:18 -111.841093 0.250590 BFGS: 143 17:01:20 -111.841269 0.233155 BFGS: 144 17:01:22 -111.841441 0.200067 BFGS: 145 17:01:23 -111.841566 0.248788 BFGS: 146 17:01:24 -111.841730 0.199634 BFGS: 147 17:01:26 -111.841852 0.217290 BFGS: 148 17:01:28 -111.841984 0.198080 BFGS: 149 17:01:30 -111.842102 0.190338 BFGS: 150 17:01:32 -111.842218 0.168804 BFGS: 151 17:01:35 -111.842320 0.163507 BFGS: 152 17:01:37 -111.842426 0.130122 BFGS: 153 17:01:39 -111.842501 0.160381 BFGS: 154 17:01:41 -111.842595 0.129105 BFGS: 155 17:01:44 -111.849865 0.141243 BFGS: 156 17:01:46 -111.849933 0.178654 BFGS: 157 17:01:48 -111.850023 0.153662 BFGS: 158 17:01:50 -111.850102 0.140534 BFGS: 159 17:01:52 -111.850179 0.118544 BFGS: 160 17:01:54 -111.850242 0.117794 BFGS: 161 17:01:56 -111.850313 0.073707 BFGS: 162 17:01:58 -111.850351 0.124504 BFGS: 163 17:01:59 -111.850399 0.121822 BFGS: 164 17:02:01 -111.850450 0.101565 BFGS: 165 17:02:03 -111.850490 0.089151 BFGS: 166 17:02:05 -111.857812 0.067965 BFGS: 167 17:02:07 -111.857852 0.081516 BFGS: 168 17:02:09 -111.857904 0.037018 BFGS: 169 17:02:11 -111.857930 0.082286 BFGS: 170 17:02:13 -111.857961 0.096739 BFGS: 171 17:02:15 -111.857997 0.079046 BFGS: 172 17:02:18 -111.858032 0.051844 BFGS: 173 17:02:19 -111.858051 0.059942 BFGS: 174 17:02:20 -111.858075 0.010318 BFGS: 175 17:02:21 -111.858077 0.052620 BFGS: 176 17:02:22 -111.858083 0.013225 BFGS: 177 17:02:22 -111.858083 0.006405 BFGS: 178 17:02:23 -111.858084 0.001253 BFGS: 179 17:02:25 -111.858084 0.001881 BFGS: 180 17:02:26 -111.858084 0.001471 BFGS: 181 17:02:27 -111.858085 0.001788 BFGS: 182 17:02:29 -111.858085 0.001839 BFGS: 183 17:02:31 -111.858085 0.001952 BFGS: 184 17:02:32 -111.858085 0.002033 BFGS: 185 17:02:33 -111.858085 0.002140 BFGS: 186 17:02:35 -111.858085 0.002204 BFGS: 187 17:02:36 -111.858085 0.002126 BFGS: 188 17:02:37 -111.858085 0.001814 BFGS: 189 17:02:39 -111.858084 0.001413 BFGS: 190 17:02:41 -111.858084 0.001045 BFGS: 191 17:02:42 -111.858084 0.000560 BFGS: 192 17:02:43 -111.858084 0.000362 BFGS: 193 17:02:44 -111.858084 0.000144 BFGS: 194 17:02:46 -111.858084 0.000244 BFGS: 195 17:02:48 -111.858084 0.000279 BFGS: 196 17:02:50 -111.858084 0.000303 BFGS: 197 17:02:51 -111.858084 0.000326 BFGS: 198 17:02:53 -111.858084 0.000387 BFGS: 199 17:02:54 -111.858084 0.000441 BFGS: 200 17:02:55 -111.858084 0.000513 BFGS: 201 17:02:56 -111.858084 0.000467 BFGS: 202 17:02:58 -111.858084 0.000323 BFGS: 203 17:02:59 -111.858084 0.000094 BFGS: 204 17:03:01 -111.858084 0.000025 BFGS: 205 17:03:03 -111.858084 0.000017 BFGS: 206 17:03:04 -111.858084 0.000007 BFGS: 207 17:03:07 -111.858084 0.000001 BFGS: 208 17:03:08 -111.858084 0.000001 BFGS: 209 17:03:09 -111.858084 0.000000 BFGS: 210 17:03:11 -111.858084 0.000000 BFGS: 211 17:03:12 -111.858084 0.000000 BFGS: 212 17:03:14 -111.858084 0.000000 BFGS: 213 17:03:15 -111.858084 0.000000 BFGS: 214 17:03:15 -111.858084 0.000000 Minimization converged after 214 steps. Maximum force component: 7.938223213597443e-09 eV/Angstrom Maximum stress component: 5.041654845719716e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.90344692 0.25 0.19189827] [0.09655308 0.75 0.80810173] [0.68707845 0.25 0.09680296] [0.31292155 0.75 0.90319704] [0.59168199 0.25 0.31319505] [0.40831801 0.75 0.68680495] [0.80803755 0.25 0.40830455] [0.19196245 0.75 0.59169545] [0.24738566 0.25 0.25292623] [0.75261434 0.75 0.74707377] [0.74711403 0.25 0.75250863] [0.25288597 0.75 0.24749137] [0.12119167 0.25 0.11994903] [0.87880833 0.75 0.88005097] [0.61471139 0.25 0.87942189] [0.38528861 0.75 0.12057811] [0.37400293 0.25 0.38538492] [0.62599707 0.75 0.61461508] [0.87991749 0.25 0.62583551] [0.12008251 0.75 0.37416449]] cellpar = Cell([[6.049162980531856, 2.5019644444326212e-17, 0.943990282240298], [-1.9768345519283913e-17, 5.0892986756823015, 8.245405647863677e-18], [-0.9368375854089073, -6.710396746704836e-18, 6.052353787569708]]) forces = [[ 5.76017095e-09 2.56616224e-26 -3.11747231e-09] [-5.76017095e-09 -2.56616224e-26 3.11747231e-09] [ 2.14270388e-09 1.26467779e-26 -7.93822321e-09] [-2.14270388e-09 -1.26467779e-26 7.93822321e-09] [-6.02972831e-09 -2.55488252e-26 3.91538216e-10] [ 6.02972831e-09 2.55488252e-26 -3.91538216e-10] [ 5.57282957e-09 2.15594856e-26 4.12681516e-09] [-5.57282957e-09 -2.15594856e-26 -4.12681516e-09] [-8.26384587e-10 -3.50620112e-27 6.39152026e-11] [ 8.26384587e-10 3.50620112e-27 -6.39152026e-11] [ 4.05542897e-10 1.84260580e-27 -2.97969039e-10] [-4.05542897e-10 -1.84260580e-27 2.97969039e-10] [-4.50441824e-09 -1.98884155e-26 2.04684975e-09] [ 4.50441824e-09 1.98884155e-26 -2.04684975e-09] [ 5.64301340e-09 2.24950246e-26 2.72725076e-09] [-5.64301340e-09 -2.24950246e-26 -2.72725076e-09] [-2.70534440e-09 -1.07193874e-26 -1.44970755e-09] [ 2.70534440e-09 1.07193874e-26 1.44970755e-09] [-5.37833015e-09 -2.42698016e-26 3.58732574e-09] [ 5.37833015e-09 2.42700525e-26 -3.58732574e-09]] stress = [ 5.04165485e-11 3.48324231e-11 1.32229945e-11 -1.21337914e-26 -2.53727568e-11 3.85245128e-27] energy per atom = -5.50677713720999 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0