element(s): ['H', 'O'] AFLOW prototype label: A2B_mP36_4_12a_6a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.2827', '0.47984353', '0.98719017', '90.7135', '0.84035067', '0.14125177', '0.70068583', '0.16402336', '0.2395771', '0.093019', '0.034442989', '0.96423266', '0.027496519', '0.21427123', '0.89542321', '0.84371999', '0.34081208', '0.60845731', '0.79944843', '0.47012714', '0.93985151', '0.47481767', '0.33234762', '0.016663116', '0.59728033', '0.025053789', '0.052606709', '0.46924132', '0.90667693', '0.97968866', '0.32362792', '0.40511075', '0.76631841', '0.17388557', '0.52433588', '0.69099989', '0.031808599', '0.70991043', '0.859618', '0.65676512', '0.75255501', '0.0013674865', '0.74771914', '0.49556646', '0.86981338', '0.11210222', '0.99732728', '0.87579586', '0.38705023', '0.3897216', '0.11784383', '0.50245517', '0.2527073', '0.75032061', '0.75284226', '0.11121612', '0.14364587', '0.99318844'] model name: Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.29931417 0.14125177 0.84035067] [0.906981 0.2395771 0.16402336] [0.97250348 0.96423266 0.03444299] [0.15628001 0.89542321 0.21427123] [0.20055157 0.60845731 0.34081208] [0.52518233 0.93985151 0.47012714] [0.40271967 0.01666312 0.33234762] [0.53075868 0.05260671 0.02505379] [0.67637208 0.97968866 0.90667693] [0.82611443 0.76631841 0.40511075] [0.9681914 0.69099989 0.52433588] [0.34323488 0.859618 0.70991043] [0.25228086 0.00136749 0.75255501] [0.88789778 0.86981338 0.49556646] [0.61294977 0.87579586 0.99732728] [0.49754483 0.11784383 0.3897216 ] [0.24715774 0.75032061 0.2527073 ] [0.00681156 0.14364587 0.11121612]] spacegroup = 4 cell = [[8.1766, 0, 0], [0, 3.9744, 0], [0.10314116955561, 0, 8.2820577871168]] ========================================= Step Time Energy fmax BFGS: 0 17:45:58 -135.278167 0.5888 BFGS: 1 17:45:58 -135.328245 0.2975 BFGS: 2 17:45:58 -135.359584 0.1862 BFGS: 3 17:45:58 -135.365208 0.1503 BFGS: 4 17:45:58 -135.370185 0.1226 BFGS: 5 17:45:58 -135.376419 0.1614 BFGS: 6 17:45:58 -135.385847 0.1798 BFGS: 7 17:45:59 -135.393777 0.1633 BFGS: 8 17:45:59 -135.399689 0.1749 BFGS: 9 17:45:59 -135.404260 0.1500 BFGS: 10 17:45:59 -135.410715 0.1199 BFGS: 11 17:45:59 -135.420882 0.1894 BFGS: 12 17:45:59 -135.431585 0.2311 BFGS: 13 17:46:00 -135.439870 0.2102 BFGS: 14 17:46:01 -135.445949 0.1244 BFGS: 15 17:46:01 -135.450417 0.1320 BFGS: 16 17:46:02 -135.454645 0.1459 BFGS: 17 17:46:02 -135.459392 0.1800 BFGS: 18 17:46:03 -135.464846 0.1816 BFGS: 19 17:46:03 -135.470655 0.1319 BFGS: 20 17:46:04 -135.475272 0.1145 BFGS: 21 17:46:04 -135.478276 0.1317 BFGS: 22 17:46:05 -135.480624 0.1205 BFGS: 23 17:46:05 -135.483891 0.1051 BFGS: 24 17:46:06 -135.488569 0.1219 BFGS: 25 17:46:06 -135.493405 0.1096 BFGS: 26 17:46:07 -135.496618 0.0869 BFGS: 27 17:46:07 -135.498642 0.0833 BFGS: 28 17:46:07 -135.501208 0.1153 BFGS: 29 17:46:08 -135.505120 0.1335 BFGS: 30 17:46:09 -135.509586 0.1151 BFGS: 31 17:46:09 -135.512994 0.1227 BFGS: 32 17:46:10 -135.515234 0.1080 BFGS: 33 17:46:10 -135.517731 0.1007 BFGS: 34 17:46:11 -135.521685 0.1514 BFGS: 35 17:46:11 -135.526729 0.1578 BFGS: 36 17:46:12 -135.530880 0.1024 BFGS: 37 17:46:13 -135.533071 0.0686 BFGS: 38 17:46:13 -135.534526 0.0622 BFGS: 39 17:46:14 -135.536198 0.0841 BFGS: 40 17:46:14 -135.538015 0.0837 BFGS: 41 17:46:15 -135.539972 0.0947 BFGS: 42 17:46:16 -135.541933 0.0838 BFGS: 43 17:46:16 -135.543847 0.1025 BFGS: 44 17:46:17 -135.545633 0.0955 BFGS: 45 17:46:18 -135.547320 0.0725 BFGS: 46 17:46:19 -135.548951 0.0795 BFGS: 47 17:46:19 -135.550343 0.0633 BFGS: 48 17:46:20 -135.551177 0.0464 BFGS: 49 17:46:21 -135.551576 0.0340 BFGS: 50 17:46:22 -135.551891 0.0327 BFGS: 51 17:46:23 -135.552399 0.0438 BFGS: 52 17:46:24 -135.553249 0.0570 BFGS: 53 17:46:24 -135.554385 0.0638 BFGS: 54 17:46:25 -135.555414 0.0491 BFGS: 55 17:46:26 -135.556019 0.0344 BFGS: 56 17:46:26 -135.556333 0.0274 BFGS: 57 17:46:27 -135.556596 0.0271 BFGS: 58 17:46:27 -135.556898 0.0339 BFGS: 59 17:46:28 -135.557259 0.0354 BFGS: 60 17:46:28 -135.557651 0.0362 BFGS: 61 17:46:29 -135.558007 0.0451 BFGS: 62 17:46:29 -135.558313 0.0420 BFGS: 63 17:46:30 -135.558649 0.0316 BFGS: 64 17:46:30 -135.559119 0.0461 BFGS: 65 17:46:31 -135.559668 0.0474 BFGS: 66 17:46:31 -135.560050 0.0287 BFGS: 67 17:46:32 -135.560194 0.0187 BFGS: 68 17:46:32 -135.560263 0.0167 BFGS: 69 17:46:33 -135.560372 0.0252 BFGS: 70 17:46:33 -135.560592 0.0340 BFGS: 71 17:46:34 -135.560922 0.0342 BFGS: 72 17:46:34 -135.561225 0.0245 BFGS: 73 17:46:35 -135.561385 0.0197 BFGS: 74 17:46:36 -135.561458 0.0169 BFGS: 75 17:46:36 -135.561529 0.0141 BFGS: 76 17:46:37 -135.561632 0.0168 BFGS: 77 17:46:37 -135.561727 0.0156 BFGS: 78 17:46:38 -135.561784 0.0196 BFGS: 79 17:46:38 -135.561821 0.0204 BFGS: 80 17:46:39 -135.561874 0.0193 BFGS: 81 17:46:40 -135.561979 0.0210 BFGS: 82 17:46:40 -135.562147 0.0240 BFGS: 83 17:46:41 -135.562325 0.0176 BFGS: 84 17:46:41 -135.562438 0.0119 BFGS: 85 17:46:42 -135.562493 0.0116 BFGS: 86 17:46:42 -135.562536 0.0113 BFGS: 87 17:46:43 -135.562591 0.0119 BFGS: 88 17:46:43 -135.562662 0.0157 BFGS: 89 17:46:44 -135.562748 0.0175 BFGS: 90 17:46:44 -135.562841 0.0232 BFGS: 91 17:46:45 -135.562933 0.0247 BFGS: 92 17:46:45 -135.563028 0.0228 BFGS: 93 17:46:46 -135.563134 0.0185 BFGS: 94 17:46:47 -135.563244 0.0170 BFGS: 95 17:46:47 -135.563327 0.0133 BFGS: 96 17:46:48 -135.563369 0.0095 BFGS: 97 17:46:49 -135.563391 0.0094 BFGS: 98 17:46:50 -135.563419 0.0105 BFGS: 99 17:46:51 -135.563475 0.0171 BFGS: 100 17:46:51 -135.563594 0.0254 BFGS: 101 17:46:52 -135.563817 0.0328 BFGS: 102 17:46:53 -135.564133 0.0334 BFGS: 103 17:46:54 -135.564424 0.0256 BFGS: 104 17:46:54 -135.564580 0.0157 BFGS: 105 17:46:55 -135.564644 0.0125 BFGS: 106 17:46:56 -135.564690 0.0140 BFGS: 107 17:46:57 -135.564759 0.0167 BFGS: 108 17:46:57 -135.564888 0.0284 BFGS: 109 17:46:58 -135.565143 0.0397 BFGS: 110 17:46:59 -135.565539 0.0421 BFGS: 111 17:46:59 -135.565945 0.0318 BFGS: 112 17:47:00 -135.566287 0.0142 BFGS: 113 17:47:00 -135.566376 0.0089 BFGS: 114 17:47:01 -135.566421 0.0103 BFGS: 115 17:47:02 -135.566464 0.0109 BFGS: 116 17:47:03 -135.566569 0.0122 BFGS: 117 17:47:04 -135.566745 0.0180 BFGS: 118 17:47:05 -135.566979 0.0189 BFGS: 119 17:47:05 -135.567128 0.0112 BFGS: 120 17:47:06 -135.567164 0.0071 BFGS: 121 17:47:07 -135.567172 0.0066 BFGS: 122 17:47:07 -135.567184 0.0065 BFGS: 123 17:47:08 -135.567217 0.0080 BFGS: 124 17:47:08 -135.567291 0.0107 BFGS: 125 17:47:09 -135.567413 0.0127 BFGS: 126 17:47:09 -135.567529 0.0090 BFGS: 127 17:47:11 -135.567585 0.0068 BFGS: 128 17:47:11 -135.567605 0.0067 BFGS: 129 17:47:12 -135.567622 0.0070 BFGS: 130 17:47:13 -135.567661 0.0071 BFGS: 131 17:47:13 -135.567731 0.0082 BFGS: 132 17:47:13 -135.567824 0.0084 BFGS: 133 17:47:14 -135.567887 0.0052 BFGS: 134 17:47:14 -135.567903 0.0034 BFGS: 135 17:47:15 -135.567905 0.0032 BFGS: 136 17:47:16 -135.567908 0.0031 BFGS: 137 17:47:16 -135.567917 0.0033 BFGS: 138 17:47:17 -135.567935 0.0045 BFGS: 139 17:47:18 -135.567965 0.0048 BFGS: 140 17:47:19 -135.567992 0.0033 BFGS: 141 17:47:20 -135.568004 0.0032 BFGS: 142 17:47:20 -135.568007 0.0032 BFGS: 143 17:47:21 -135.568010 0.0031 BFGS: 144 17:47:21 -135.568017 0.0029 BFGS: 145 17:47:22 -135.568030 0.0025 BFGS: 146 17:47:22 -135.568050 0.0029 BFGS: 147 17:47:23 -135.568069 0.0032 BFGS: 148 17:47:23 -135.568077 0.0027 BFGS: 149 17:47:25 -135.568078 0.0023 BFGS: 150 17:47:26 -135.568079 0.0020 BFGS: 151 17:47:27 -135.568081 0.0017 BFGS: 152 17:47:27 -135.568086 0.0020 BFGS: 153 17:47:28 -135.568094 0.0021 BFGS: 154 17:47:29 -135.568101 0.0016 BFGS: 155 17:47:29 -135.568105 0.0012 BFGS: 156 17:47:30 -135.568106 0.0010 BFGS: 157 17:47:31 -135.568107 0.0011 BFGS: 158 17:47:31 -135.568108 0.0012 BFGS: 159 17:47:31 -135.568111 0.0013 BFGS: 160 17:47:32 -135.568117 0.0013 BFGS: 161 17:47:32 -135.568124 0.0014 BFGS: 162 17:47:33 -135.568128 0.0011 BFGS: 163 17:47:34 -135.568128 0.0013 BFGS: 164 17:47:35 -135.568128 0.0013 BFGS: 165 17:47:35 -135.568129 0.0012 BFGS: 166 17:47:36 -135.568129 0.0010 BFGS: 167 17:47:37 -135.568131 0.0009 BFGS: 168 17:47:37 -135.568135 0.0010 BFGS: 169 17:47:38 -135.568138 0.0007 BFGS: 170 17:47:38 -135.568139 0.0006 BFGS: 171 17:47:39 -135.568139 0.0006 BFGS: 172 17:47:39 -135.568139 0.0005 BFGS: 173 17:47:40 -135.568140 0.0005 BFGS: 174 17:47:40 -135.568140 0.0006 BFGS: 175 17:47:41 -135.568141 0.0007 BFGS: 176 17:47:41 -135.568142 0.0005 BFGS: 177 17:47:42 -135.568142 0.0004 BFGS: 178 17:47:42 -135.568142 0.0004 BFGS: 179 17:47:42 -135.568142 0.0004 BFGS: 180 17:47:43 -135.568142 0.0004 BFGS: 181 17:47:44 -135.568143 0.0004 BFGS: 182 17:47:45 -135.568143 0.0004 BFGS: 183 17:47:46 -135.568144 0.0005 BFGS: 184 17:47:46 -135.568146 0.0005 BFGS: 185 17:47:47 -135.568147 0.0004 BFGS: 186 17:47:48 -135.568147 0.0004 BFGS: 187 17:47:49 -135.568147 0.0004 BFGS: 188 17:47:50 -135.568147 0.0004 BFGS: 189 17:47:51 -135.568147 0.0004 BFGS: 190 17:47:52 -135.568147 0.0004 BFGS: 191 17:47:53 -135.568147 0.0004 BFGS: 192 17:47:54 -135.568147 0.0004 BFGS: 193 17:47:55 -135.568147 0.0004 BFGS: 194 17:47:55 -135.568147 0.0004 BFGS: 195 17:47:56 -135.568148 0.0004 BFGS: 196 17:47:57 -135.568148 0.0004 BFGS: 197 17:47:57 -135.568148 0.0004 BFGS: 198 17:47:58 -135.568149 0.0004 BFGS: 199 17:47:58 -135.568150 0.0006 BFGS: 200 17:47:59 -135.568151 0.0007 BFGS: 201 17:48:01 -135.568152 0.0007 BFGS: 202 17:48:02 -135.568152 0.0006 BFGS: 203 17:48:04 -135.568152 0.0007 BFGS: 204 17:48:05 -135.568152 0.0007 BFGS: 205 17:48:06 -135.568153 0.0007 BFGS: 206 17:48:06 -135.568154 0.0007 BFGS: 207 17:48:07 -135.568156 0.0006 BFGS: 208 17:48:08 -135.568158 0.0006 BFGS: 209 17:48:08 -135.568159 0.0005 BFGS: 210 17:48:09 -135.568159 0.0005 BFGS: 211 17:48:10 -135.568159 0.0004 BFGS: 212 17:48:10 -135.568159 0.0004 BFGS: 213 17:48:11 -135.568159 0.0003 BFGS: 214 17:48:12 -135.568160 0.0003 BFGS: 215 17:48:13 -135.568161 0.0004 BFGS: 216 17:48:14 -135.568161 0.0004 BFGS: 217 17:48:14 -135.568162 0.0003 BFGS: 218 17:48:15 -135.568162 0.0003 BFGS: 219 17:48:16 -135.568162 0.0003 BFGS: 220 17:48:16 -135.568162 0.0003 BFGS: 221 17:48:17 -135.568162 0.0003 BFGS: 222 17:48:18 -135.568163 0.0003 BFGS: 223 17:48:18 -135.568164 0.0003 BFGS: 224 17:48:19 -135.568164 0.0002 BFGS: 225 17:48:20 -135.568164 0.0001 BFGS: 226 17:48:21 -135.568164 0.0002 BFGS: 227 17:48:22 -135.568164 0.0002 BFGS: 228 17:48:23 -135.568164 0.0002 BFGS: 229 17:48:23 -135.568164 0.0002 BFGS: 230 17:48:24 -135.568165 0.0002 BFGS: 231 17:48:24 -135.568165 0.0001 BFGS: 232 17:48:25 -135.568165 0.0001 BFGS: 233 17:48:25 -135.568165 0.0001 BFGS: 234 17:48:26 -135.568165 0.0001 BFGS: 235 17:48:27 -135.568165 0.0001 BFGS: 236 17:48:28 -135.568165 0.0001 BFGS: 237 17:48:29 -135.568165 0.0001 BFGS: 238 17:48:30 -135.568166 0.0001 BFGS: 239 17:48:31 -135.568166 0.0001 BFGS: 240 17:48:32 -135.568166 0.0002 BFGS: 241 17:48:33 -135.568166 0.0002 BFGS: 242 17:48:34 -135.568166 0.0001 BFGS: 243 17:48:35 -135.568166 0.0001 BFGS: 244 17:48:36 -135.568166 0.0001 BFGS: 245 17:48:37 -135.568166 0.0000 BFGS: 246 17:48:37 -135.568166 0.0000 BFGS: 247 17:48:39 -135.568166 0.0000 BFGS: 248 17:48:40 -135.568166 0.0000 BFGS: 249 17:48:41 -135.568166 0.0000 BFGS: 250 17:48:42 -135.568166 0.0000 BFGS: 251 17:48:42 -135.568166 0.0000 BFGS: 252 17:48:43 -135.568166 0.0000 BFGS: 253 17:48:44 -135.568166 0.0000 BFGS: 254 17:48:44 -135.568166 0.0000 BFGS: 255 17:48:45 -135.568166 0.0000 BFGS: 256 17:48:46 -135.568166 0.0000 BFGS: 257 17:48:47 -135.568166 0.0000 BFGS: 258 17:48:48 -135.568166 0.0000 BFGS: 259 17:48:49 -135.568166 0.0000 BFGS: 260 17:48:49 -135.568166 0.0000 BFGS: 261 17:48:50 -135.568166 0.0000 BFGS: 262 17:48:51 -135.568166 0.0001 BFGS: 263 17:48:51 -135.568166 0.0001 BFGS: 264 17:48:52 -135.568166 0.0001 BFGS: 265 17:48:52 -135.568166 0.0001 BFGS: 266 17:48:53 -135.568166 0.0000 BFGS: 267 17:48:54 -135.568166 0.0000 BFGS: 268 17:48:55 -135.568166 0.0000 BFGS: 269 17:48:55 -135.568166 0.0000 BFGS: 270 17:48:56 -135.568166 0.0000 BFGS: 271 17:48:56 -135.568166 0.0000 BFGS: 272 17:48:57 -135.568166 0.0000 BFGS: 273 17:48:58 -135.568166 0.0000 BFGS: 274 17:48:59 -135.568166 0.0000 BFGS: 275 17:48:59 -135.568166 0.0000 BFGS: 276 17:49:00 -135.568166 0.0000 BFGS: 277 17:49:00 -135.568166 0.0000 BFGS: 278 17:49:01 -135.568166 0.0000 BFGS: 279 17:49:01 -135.568166 0.0000 BFGS: 280 17:49:02 -135.568166 0.0000 BFGS: 281 17:49:02 -135.568166 0.0000 BFGS: 282 17:49:03 -135.568166 0.0000 BFGS: 283 17:49:04 -135.568166 0.0000 BFGS: 284 17:49:05 -135.568166 0.0000 BFGS: 285 17:49:06 -135.568166 0.0000 BFGS: 286 17:49:07 -135.568166 0.0000 BFGS: 287 17:49:09 -135.568166 0.0000 BFGS: 288 17:49:09 -135.568166 0.0000 BFGS: 289 17:49:10 -135.568166 0.0000 BFGS: 290 17:49:11 -135.568166 0.0000 BFGS: 291 17:49:12 -135.568166 0.0000 BFGS: 292 17:49:12 -135.568166 0.0000 BFGS: 293 17:49:13 -135.568166 0.0000 BFGS: 294 17:49:14 -135.568166 0.0000 BFGS: 295 17:49:15 -135.568166 0.0000 BFGS: 296 17:49:16 -135.568166 0.0000 BFGS: 297 17:49:17 -135.568166 0.0000 BFGS: 298 17:49:17 -135.568166 0.0000 BFGS: 299 17:49:18 -135.568166 0.0000 BFGS: 300 17:49:19 -135.568166 0.0000 BFGS: 301 17:49:20 -135.568166 0.0000 BFGS: 302 17:49:21 -135.568166 0.0000 BFGS: 303 17:49:22 -135.568166 0.0000 BFGS: 304 17:49:22 -135.568166 0.0000 BFGS: 305 17:49:23 -135.568166 0.0000 BFGS: 306 17:49:24 -135.568166 0.0000 BFGS: 307 17:49:25 -135.568166 0.0000 BFGS: 308 17:49:26 -135.568166 0.0000 BFGS: 309 17:49:26 -135.568166 0.0000 BFGS: 310 17:49:27 -135.568166 0.0000 BFGS: 311 17:49:28 -135.568166 0.0000 BFGS: 312 17:49:29 -135.568166 0.0000 BFGS: 313 17:49:29 -135.568166 0.0000 BFGS: 314 17:49:30 -135.568166 0.0000 BFGS: 315 17:49:30 -135.568166 0.0000 BFGS: 316 17:49:31 -135.568166 0.0000 BFGS: 317 17:49:32 -135.568166 0.0000 BFGS: 318 17:49:33 -135.568166 0.0000 BFGS: 319 17:49:34 -135.568166 0.0000 BFGS: 320 17:49:34 -135.568166 0.0000 BFGS: 321 17:49:35 -135.568166 0.0000 BFGS: 322 17:49:36 -135.568166 0.0000 BFGS: 323 17:49:36 -135.568166 0.0000 BFGS: 324 17:49:37 -135.568166 0.0000 BFGS: 325 17:49:37 -135.568166 0.0000 BFGS: 326 17:49:38 -135.568166 0.0000 BFGS: 327 17:49:38 -135.568166 0.0000 BFGS: 328 17:49:39 -135.568166 0.0000 BFGS: 329 17:49:39 -135.568166 0.0000 BFGS: 330 17:49:40 -135.568166 0.0000 BFGS: 331 17:49:41 -135.568166 0.0000 BFGS: 332 17:49:41 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0.0000 BFGS: 1170 18:00:32 -135.568166 0.0000 BFGS: 1171 18:00:34 -135.568166 0.0000 BFGS: 1172 18:00:35 -135.568166 0.0000 BFGS: 1173 18:00:35 -135.568166 0.0000 BFGS: 1174 18:00:36 -135.568166 0.0000 BFGS: 1175 18:00:37 -135.568166 0.0000 BFGS: 1176 18:00:38 -135.568166 0.0000 BFGS: 1177 18:00:38 -135.568166 0.0000 BFGS: 1178 18:00:39 -135.568166 0.0000 BFGS: 1179 18:00:40 -135.568166 0.0000 BFGS: 1180 18:00:41 -135.568166 0.0000 BFGS: 1181 18:00:41 -135.568166 0.0000 BFGS: 1182 18:00:43 -135.568166 0.0000 BFGS: 1183 18:00:43 -135.568166 0.0000 BFGS: 1184 18:00:44 -135.568166 0.0000 BFGS: 1185 18:00:45 -135.568166 0.0000 BFGS: 1186 18:00:46 -135.568166 0.0000 BFGS: 1187 18:00:46 -135.568166 0.0000 BFGS: 1188 18:00:47 -135.568166 0.0000 BFGS: 1189 18:00:47 -135.568166 0.0000 BFGS: 1190 18:00:48 -135.568166 0.0000 BFGS: 1191 18:00:49 -135.568166 0.0000 BFGS: 1192 18:00:49 -135.568166 0.0000 BFGS: 1193 18:00:50 -135.568166 0.0000 BFGS: 1194 18:00:51 -135.568166 0.0000 BFGS: 1195 18:00:51 -135.568166 0.0000 BFGS: 1196 18:00:52 -135.568166 0.0000 BFGS: 1197 18:00:53 -135.568166 0.0000 BFGS: 1198 18:00:54 -135.568166 0.0000 BFGS: 1199 18:00:55 -135.568166 0.0000 BFGS: 1200 18:00:56 -135.568166 0.0000 BFGS: 1201 18:00:56 -135.568166 0.0000 BFGS: 1202 18:00:57 -135.568166 0.0000 BFGS: 1203 18:00:58 -135.568166 0.0000 BFGS: 1204 18:00:59 -135.568166 0.0000 BFGS: 1205 18:01:00 -135.568166 0.0000 BFGS: 1206 18:01:01 -135.568166 0.0000 BFGS: 1207 18:01:02 -135.568166 0.0000 BFGS: 1208 18:01:02 -135.568166 0.0000 BFGS: 1209 18:01:03 -135.568166 0.0000 BFGS: 1210 18:01:04 -135.568166 0.0000 BFGS: 1211 18:01:04 -135.568166 0.0000 BFGS: 1212 18:01:05 -135.568166 0.0000 BFGS: 1213 18:01:06 -135.568166 0.0000 BFGS: 1214 18:01:06 -135.568166 0.0000 BFGS: 1215 18:01:06 -135.568166 0.0000 BFGS: 1216 18:01:07 -135.568166 0.0000 BFGS: 1217 18:01:07 -135.568166 0.0000 BFGS: 1218 18:01:08 -135.568166 0.0000 BFGS: 1219 18:01:09 -135.568166 0.0000 BFGS: 1220 18:01:10 -135.568166 0.0000 BFGS: 1221 18:01:11 -135.568166 0.0000 BFGS: 1222 18:01:11 -135.568166 0.0000 BFGS: 1223 18:01:12 -135.568166 0.0000 BFGS: 1224 18:01:13 -135.568166 0.0000 BFGS: 1225 18:01:13 -135.568166 0.0000 BFGS: 1226 18:01:14 -135.568166 0.0000 BFGS: 1227 18:01:14 -135.568166 0.0000 BFGS: 1228 18:01:15 -135.568166 0.0000 BFGS: 1229 18:01:16 -135.568166 0.0000 BFGS: 1230 18:01:16 -135.568166 0.0000 BFGS: 1231 18:01:17 -135.568166 0.0000 BFGS: 1232 18:01:18 -135.568166 0.0000 BFGS: 1233 18:01:18 -135.568166 0.0000 BFGS: 1234 18:01:19 -135.568166 0.0000 BFGS: 1235 18:01:20 -135.568166 0.0000 BFGS: 1236 18:01:20 -135.568166 0.0000 BFGS: 1237 18:01:21 -135.568166 0.0000 BFGS: 1238 18:01:21 -135.568166 0.0000 BFGS: 1239 18:01:22 -135.568166 0.0000 BFGS: 1240 18:01:22 -135.568166 0.0000 BFGS: 1241 18:01:23 -135.568166 0.0000 BFGS: 1242 18:01:23 -135.568166 0.0000 BFGS: 1243 18:01:24 -135.568166 0.0000 BFGS: 1244 18:01:25 -135.568166 0.0000 BFGS: 1245 18:01:25 -135.568166 0.0000 BFGS: 1246 18:01:26 -135.568166 0.0000 BFGS: 1247 18:01:27 -135.568166 0.0000 BFGS: 1248 18:01:27 -135.568166 0.0000 BFGS: 1249 18:01:28 -135.568166 0.0000 BFGS: 1250 18:01:29 -135.568166 0.0000 BFGS: 1251 18:01:30 -135.568166 0.0000 BFGS: 1252 18:01:30 -135.568166 0.0000 BFGS: 1253 18:01:31 -135.568166 0.0000 BFGS: 1254 18:01:31 -135.568166 0.0000 BFGS: 1255 18:01:31 -135.568166 0.0000 BFGS: 1256 18:01:31 -135.568166 0.0000 BFGS: 1257 18:01:31 -135.568166 0.0000 BFGS: 1258 18:01:31 -135.568166 0.0000 BFGS: 1259 18:01:31 -135.568166 0.0000 BFGS: 1260 18:01:31 -135.568166 0.0000 BFGS: 1261 18:01:32 -135.568166 0.0000 BFGS: 1262 18:01:32 -135.568166 0.0000 BFGS: 1263 18:01:32 -135.568166 0.0000 BFGS: 1264 18:01:32 -135.568166 0.0000 BFGS: 1265 18:01:32 -135.568166 0.0000 BFGS: 1266 18:01:32 -135.568166 0.0000 BFGS: 1267 18:01:32 -135.568166 0.0000 BFGS: 1268 18:01:33 -135.568166 0.0000 BFGS: 1269 18:01:33 -135.568166 0.0000 BFGS: 1270 18:01:33 -135.568166 0.0000 BFGS: 1271 18:01:33 -135.568166 0.0000 BFGS: 1272 18:01:33 -135.568166 0.0000 BFGS: 1273 18:01:33 -135.568166 0.0000 BFGS: 1274 18:01:33 -135.568166 0.0000 BFGS: 1275 18:01:33 -135.568166 0.0000 BFGS: 1276 18:01:33 -135.568166 0.0000 BFGS: 1277 18:01:33 -135.568166 0.0000 BFGS: 1278 18:01:33 -135.568166 0.0000 BFGS: 1279 18:01:34 -135.568166 0.0000 BFGS: 1280 18:01:34 -135.568166 0.0000 BFGS: 1281 18:01:35 -135.568166 0.0000 BFGS: 1282 18:01:35 -135.568166 0.0000 BFGS: 1283 18:01:36 -135.568166 0.0000 BFGS: 1284 18:01:37 -135.568166 0.0000 BFGS: 1285 18:01:37 -135.568166 0.0000 BFGS: 1286 18:01:38 -135.568166 0.0000 BFGS: 1287 18:01:38 -135.568166 0.0000 BFGS: 1288 18:01:39 -135.568166 0.0000 BFGS: 1289 18:01:40 -135.568166 0.0000 BFGS: 1290 18:01:40 -135.568166 0.0000 BFGS: 1291 18:01:41 -135.568166 0.0000 BFGS: 1292 18:01:41 -135.568166 0.0000 BFGS: 1293 18:01:42 -135.568166 0.0000 BFGS: 1294 18:01:42 -135.568166 0.0000 BFGS: 1295 18:01:43 -135.568166 0.0000 BFGS: 1296 18:01:43 -135.568166 0.0000 BFGS: 1297 18:01:43 -135.568166 0.0000 BFGS: 1298 18:01:44 -135.568166 0.0000 BFGS: 1299 18:01:45 -135.568166 0.0000 BFGS: 1300 18:01:46 -135.568166 0.0000 BFGS: 1301 18:01:46 -135.568166 0.0000 BFGS: 1302 18:01:47 -135.568166 0.0000 BFGS: 1303 18:01:48 -135.568166 0.0000 BFGS: 1304 18:01:48 -135.568166 0.0000 BFGS: 1305 18:01:49 -135.568166 0.0000 BFGS: 1306 18:01:50 -135.568166 0.0000 BFGS: 1307 18:01:51 -135.568166 0.0000 BFGS: 1308 18:01:51 -135.568166 0.0000 BFGS: 1309 18:01:52 -135.568166 0.0000 BFGS: 1310 18:01:53 -135.568166 0.0000 BFGS: 1311 18:01:54 -135.568166 0.0000 BFGS: 1312 18:01:55 -135.568166 0.0000 BFGS: 1313 18:01:55 -135.568166 0.0000 BFGS: 1314 18:01:56 -135.568166 0.0000 BFGS: 1315 18:01:56 -135.568166 0.0000 BFGS: 1316 18:01:57 -135.568166 0.0000 BFGS: 1317 18:01:58 -135.568166 0.0000 BFGS: 1318 18:01:58 -135.568166 0.0000 BFGS: 1319 18:01:59 -135.568166 0.0000 BFGS: 1320 18:02:00 -135.568166 0.0000 BFGS: 1321 18:02:02 -135.568166 0.0000 BFGS: 1322 18:02:03 -135.568166 0.0000 BFGS: 1323 18:02:03 -135.568166 0.0000 BFGS: 1324 18:02:04 -135.568166 0.0000 BFGS: 1325 18:02:05 -135.568166 0.0000 BFGS: 1326 18:02:06 -135.568166 0.0000 BFGS: 1327 18:02:06 -135.568166 0.0000 Minimization converged after 1327 steps. Maximum force component: 3.60870238121736e-09 eV/Angstrom Maximum stress component: 1.062706150606151e-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 = [[0.29490604 0.14031466 0.82787779] [0.70509396 0.64031466 0.17212221] [0.91152852 0.2531292 0.15203489] [0.08847148 0.7531292 0.84796511] [0.97693539 0.98245621 0.02824539] [0.02306461 0.48245621 0.97175461] [0.1759298 0.8923376 0.20753879] [0.8240702 0.3923376 0.79246121] [0.20296696 0.61102854 0.32471225] [0.79703304 0.11102854 0.67528775] [0.52556929 0.90123416 0.47741415] [0.47443071 0.40123416 0.52258585] [0.41145235 0.00673754 0.34198858] [0.58854765 0.50673754 0.65801142] [0.52229748 0.1078275 0.02367132] [0.47770252 0.6078275 0.97632868] [0.65914783 0.99934336 0.9073454 ] [0.34085217 0.49934336 0.0926546 ] [0.84315443 0.7534827 0.40680948] [0.15684557 0.2534827 0.59319052] [0.97609877 0.64612115 0.52372424] [0.02390123 0.14612115 0.47627576] [0.3234192 0.86145056 0.70948361] [0.6765808 0.36145056 0.29051639] [0.24105837 0.00241642 0.75232007] [0.75894163 0.50241642 0.24767993] [0.89573221 0.82521355 0.50301433] [0.10426779 0.32521355 0.49698567] [0.60381084 0.92884135 0.00400631] [0.39618916 0.42884135 0.99599369] [0.5065396 0.07951576 0.39618319] [0.4934604 0.57951576 0.60381681] [0.25780008 0.75166274 0.24956288] [0.74219992 0.25166274 0.75043712] [0.00840361 0.1703624 0.10168964] [0.99159639 0.6703624 0.89831036]] cellpar = Cell([[8.562683842363604, 2.919722724516882e-20, -0.00030464276658241787], [1.531058915232754e-20, 4.007945836830684, 1.5303478648432134e-18], [0.1077476069263502, 3.1757432632556586e-18, 8.568534408170779]]) forces = [[-3.48256640e-10 -5.85152182e-10 4.60949335e-10] [ 3.48256640e-10 -5.85152182e-10 -4.60949335e-10] [ 3.60870238e-09 -1.41841359e-09 -2.53718167e-09] [-3.60870238e-09 -1.41841359e-09 2.53718167e-09] [ 1.17206225e-09 1.77891097e-09 1.08299188e-09] [-1.17206225e-09 1.77891097e-09 -1.08299188e-09] [-9.84659809e-10 3.80804373e-10 -8.42097445e-10] [ 9.84659809e-10 3.80804373e-10 8.42097445e-10] [-8.64005848e-10 -5.10000636e-10 7.80782936e-10] [ 8.64005848e-10 -5.10000636e-10 -7.80782936e-10] [-2.07052230e-10 9.89705847e-10 -1.14095915e-09] [ 2.07052230e-10 9.89705847e-10 1.14095915e-09] [ 3.06722631e-09 8.46140958e-10 1.53354800e-09] [-3.06722631e-09 8.46140958e-10 -1.53354800e-09] [ 1.59089803e-09 -1.35898635e-09 -6.88840274e-10] [-1.59089803e-09 -1.35898635e-09 6.88840274e-10] [-1.14600377e-09 -9.80818995e-10 2.42316347e-09] [ 1.14600377e-09 -9.80818995e-10 -2.42316347e-09] [-5.13497718e-11 -1.59750733e-10 -7.61564875e-10] [ 5.13497718e-11 -1.59750733e-10 7.61564875e-10] [-8.75128630e-10 1.86328871e-09 -4.97086756e-10] [ 8.75128630e-10 1.86328871e-09 4.97086756e-10] [ 2.06833646e-10 -5.82851808e-10 8.62411088e-10] [-2.06833646e-10 -5.82851808e-10 -8.62411088e-10] [ 4.36497766e-10 1.40710289e-09 -2.15889494e-09] [-4.36497766e-10 1.40710289e-09 2.15889494e-09] [ 1.82589349e-09 -1.71252342e-09 1.07318113e-09] [-1.82589349e-09 -1.71252342e-09 -1.07318113e-09] [-2.54935722e-09 2.01625544e-09 -2.05523893e-09] [ 2.54935722e-09 2.01625544e-09 2.05523893e-09] [-2.76067609e-09 -1.66303434e-09 1.10868441e-09] [ 2.76067609e-09 -1.66303434e-09 -1.10868441e-09] [-1.17317910e-10 8.06420815e-10 6.56751767e-10] [ 1.17317910e-10 8.06420815e-10 -6.56751767e-10] [-3.16562640e-09 -1.11709588e-09 -1.56994470e-09] [ 3.16562640e-09 -1.11709588e-09 1.56994470e-09]] stress = [ 8.29314039e-11 1.06270615e-10 6.90907555e-11 3.90660106e-32 -1.08054152e-11 -2.27609478e-31] energy per atom = -3.729568197940002 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0