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 17:24:55 -135.278167 0.588815 BFGS: 1 17:24:56 -135.328245 0.297453 BFGS: 2 17:24:56 -135.359584 0.186241 BFGS: 3 17:24:57 -135.365208 0.150274 BFGS: 4 17:24:58 -135.370185 0.122618 BFGS: 5 17:24:59 -135.376419 0.161360 BFGS: 6 17:25:00 -135.385847 0.179758 BFGS: 7 17:25:00 -135.393777 0.163295 BFGS: 8 17:25:01 -135.399689 0.174923 BFGS: 9 17:25:02 -135.404260 0.150035 BFGS: 10 17:25:03 -135.410715 0.119920 BFGS: 11 17:25:04 -135.420882 0.189403 BFGS: 12 17:25:05 -135.431585 0.231070 BFGS: 13 17:25:06 -135.439870 0.210163 BFGS: 14 17:25:07 -135.445949 0.124428 BFGS: 15 17:25:08 -135.450417 0.132017 BFGS: 16 17:25:09 -135.454645 0.145863 BFGS: 17 17:25:10 -135.459392 0.179987 BFGS: 18 17:25:11 -135.464846 0.181648 BFGS: 19 17:25:12 -135.470655 0.131910 BFGS: 20 17:25:13 -135.475272 0.114520 BFGS: 21 17:25:13 -135.478276 0.131702 BFGS: 22 17:25:14 -135.480624 0.120470 BFGS: 23 17:25:15 -135.483891 0.105115 BFGS: 24 17:25:16 -135.488569 0.121890 BFGS: 25 17:25:17 -135.493405 0.109581 BFGS: 26 17:25:18 -135.496618 0.086899 BFGS: 27 17:25:18 -135.498642 0.083314 BFGS: 28 17:25:19 -135.501208 0.115276 BFGS: 29 17:25:20 -135.505120 0.133489 BFGS: 30 17:25:21 -135.509586 0.115135 BFGS: 31 17:25:22 -135.512994 0.122682 BFGS: 32 17:25:23 -135.515234 0.107998 BFGS: 33 17:25:23 -135.517731 0.100746 BFGS: 34 17:25:24 -135.521685 0.151375 BFGS: 35 17:25:25 -135.526729 0.157824 BFGS: 36 17:25:26 -135.530880 0.102402 BFGS: 37 17:25:27 -135.533071 0.068624 BFGS: 38 17:25:28 -135.534526 0.062212 BFGS: 39 17:25:29 -135.536198 0.084091 BFGS: 40 17:25:30 -135.538015 0.083714 BFGS: 41 17:25:30 -135.539972 0.094745 BFGS: 42 17:25:31 -135.541933 0.083759 BFGS: 43 17:25:32 -135.543847 0.102543 BFGS: 44 17:25:33 -135.545633 0.095533 BFGS: 45 17:25:34 -135.547320 0.072506 BFGS: 46 17:25:35 -135.548951 0.079471 BFGS: 47 17:25:35 -135.550343 0.063270 BFGS: 48 17:25:36 -135.551177 0.046418 BFGS: 49 17:25:37 -135.551576 0.033950 BFGS: 50 17:25:38 -135.551891 0.032695 BFGS: 51 17:25:39 -135.552399 0.043753 BFGS: 52 17:25:40 -135.553249 0.056970 BFGS: 53 17:25:41 -135.554385 0.063782 BFGS: 54 17:25:42 -135.555414 0.049138 BFGS: 55 17:25:43 -135.556019 0.034435 BFGS: 56 17:25:44 -135.556333 0.027434 BFGS: 57 17:25:45 -135.556596 0.027075 BFGS: 58 17:25:45 -135.556898 0.033876 BFGS: 59 17:25:46 -135.557259 0.035379 BFGS: 60 17:25:47 -135.557651 0.036249 BFGS: 61 17:25:48 -135.558007 0.045089 BFGS: 62 17:25:49 -135.558313 0.041987 BFGS: 63 17:25:50 -135.558649 0.031643 BFGS: 64 17:25:51 -135.559119 0.046097 BFGS: 65 17:25:52 -135.559668 0.047423 BFGS: 66 17:25:52 -135.560050 0.028746 BFGS: 67 17:25:53 -135.560194 0.018742 BFGS: 68 17:25:54 -135.560263 0.016710 BFGS: 69 17:25:55 -135.560372 0.025227 BFGS: 70 17:25:56 -135.560592 0.034018 BFGS: 71 17:25:57 -135.560922 0.034164 BFGS: 72 17:25:57 -135.561225 0.024513 BFGS: 73 17:25:58 -135.561385 0.019664 BFGS: 74 17:25:59 -135.561458 0.016897 BFGS: 75 17:26:00 -135.561529 0.014140 BFGS: 76 17:26:00 -135.561632 0.016796 BFGS: 77 17:26:01 -135.561727 0.015638 BFGS: 78 17:26:02 -135.561784 0.019618 BFGS: 79 17:26:03 -135.561821 0.020414 BFGS: 80 17:26:03 -135.561874 0.019336 BFGS: 81 17:26:04 -135.561979 0.021037 BFGS: 82 17:26:05 -135.562147 0.024020 BFGS: 83 17:26:07 -135.562325 0.017608 BFGS: 84 17:26:08 -135.562438 0.011923 BFGS: 85 17:26:09 -135.562493 0.011604 BFGS: 86 17:26:10 -135.562536 0.011329 BFGS: 87 17:26:10 -135.562591 0.011909 BFGS: 88 17:26:11 -135.562662 0.015733 BFGS: 89 17:26:12 -135.562748 0.017520 BFGS: 90 17:26:13 -135.562841 0.023215 BFGS: 91 17:26:14 -135.562933 0.024737 BFGS: 92 17:26:15 -135.563028 0.022816 BFGS: 93 17:26:16 -135.563134 0.018487 BFGS: 94 17:26:17 -135.563244 0.016995 BFGS: 95 17:26:18 -135.563327 0.013284 BFGS: 96 17:26:19 -135.563369 0.009454 BFGS: 97 17:26:19 -135.563391 0.009353 BFGS: 98 17:26:20 -135.563419 0.010475 BFGS: 99 17:26:21 -135.563475 0.017096 BFGS: 100 17:26:22 -135.563594 0.025353 BFGS: 101 17:26:23 -135.563817 0.032820 BFGS: 102 17:26:24 -135.564133 0.033392 BFGS: 103 17:26:24 -135.564424 0.025550 BFGS: 104 17:26:25 -135.564580 0.015676 BFGS: 105 17:26:26 -135.564644 0.012525 BFGS: 106 17:26:27 -135.564690 0.013998 BFGS: 107 17:26:28 -135.564759 0.016733 BFGS: 108 17:26:28 -135.564888 0.028436 BFGS: 109 17:26:29 -135.565143 0.039703 BFGS: 110 17:26:30 -135.565539 0.042079 BFGS: 111 17:26:31 -135.565945 0.031843 BFGS: 112 17:26:31 -135.566287 0.014205 BFGS: 113 17:26:32 -135.566376 0.008947 BFGS: 114 17:26:33 -135.566421 0.010310 BFGS: 115 17:26:34 -135.566464 0.010891 BFGS: 116 17:26:35 -135.566569 0.012162 BFGS: 117 17:26:36 -135.566745 0.017951 BFGS: 118 17:26:37 -135.566979 0.018857 BFGS: 119 17:26:37 -135.567128 0.011216 BFGS: 120 17:26:38 -135.567164 0.007087 BFGS: 121 17:26:39 -135.567172 0.006570 BFGS: 122 17:26:40 -135.567184 0.006520 BFGS: 123 17:26:41 -135.567217 0.008009 BFGS: 124 17:26:42 -135.567291 0.010737 BFGS: 125 17:26:43 -135.567413 0.012652 BFGS: 126 17:26:44 -135.567529 0.009032 BFGS: 127 17:26:45 -135.567585 0.006807 BFGS: 128 17:26:45 -135.567605 0.006718 BFGS: 129 17:26:46 -135.567622 0.006995 BFGS: 130 17:26:47 -135.567661 0.007135 BFGS: 131 17:26:48 -135.567731 0.008160 BFGS: 132 17:26:49 -135.567824 0.008417 BFGS: 133 17:26:49 -135.567887 0.005196 BFGS: 134 17:26:50 -135.567903 0.003399 BFGS: 135 17:26:51 -135.567905 0.003237 BFGS: 136 17:26:52 -135.567908 0.003137 BFGS: 137 17:26:52 -135.567917 0.003262 BFGS: 138 17:26:53 -135.567935 0.004470 BFGS: 139 17:26:54 -135.567965 0.004803 BFGS: 140 17:26:55 -135.567992 0.003334 BFGS: 141 17:26:56 -135.568004 0.003239 BFGS: 142 17:26:57 -135.568007 0.003190 BFGS: 143 17:26:57 -135.568010 0.003096 BFGS: 144 17:26:58 -135.568017 0.002883 BFGS: 145 17:26:59 -135.568030 0.002515 BFGS: 146 17:27:00 -135.568050 0.002942 BFGS: 147 17:27:01 -135.568069 0.003158 BFGS: 148 17:27:01 -135.568077 0.002699 BFGS: 149 17:27:02 -135.568078 0.002285 BFGS: 150 17:27:03 -135.568079 0.002025 BFGS: 151 17:27:04 -135.568081 0.001734 BFGS: 152 17:27:05 -135.568086 0.002010 BFGS: 153 17:27:06 -135.568094 0.002088 BFGS: 154 17:27:07 -135.568101 0.001640 BFGS: 155 17:27:08 -135.568105 0.001226 BFGS: 156 17:27:09 -135.568106 0.001018 BFGS: 157 17:27:10 -135.568107 0.001091 BFGS: 158 17:27:11 -135.568108 0.001200 BFGS: 159 17:27:11 -135.568111 0.001299 BFGS: 160 17:27:12 -135.568117 0.001275 BFGS: 161 17:27:13 -135.568124 0.001419 BFGS: 162 17:27:14 -135.568128 0.001054 BFGS: 163 17:27:15 -135.568128 0.001280 BFGS: 164 17:27:16 -135.568128 0.001274 BFGS: 165 17:27:16 -135.568129 0.001206 BFGS: 166 17:27:17 -135.568129 0.001023 BFGS: 167 17:27:18 -135.568131 0.000939 BFGS: 168 17:27:18 -135.568135 0.000958 BFGS: 169 17:27:19 -135.568138 0.000658 BFGS: 170 17:27:20 -135.568139 0.000640 BFGS: 171 17:27:21 -135.568139 0.000574 BFGS: 172 17:27:22 -135.568139 0.000513 BFGS: 173 17:27:23 -135.568140 0.000543 BFGS: 174 17:27:24 -135.568140 0.000628 BFGS: 175 17:27:25 -135.568141 0.000681 BFGS: 176 17:27:26 -135.568142 0.000540 BFGS: 177 17:27:27 -135.568142 0.000420 BFGS: 178 17:27:28 -135.568142 0.000417 BFGS: 179 17:27:28 -135.568142 0.000418 BFGS: 180 17:27:29 -135.568142 0.000419 BFGS: 181 17:27:30 -135.568143 0.000418 BFGS: 182 17:27:31 -135.568143 0.000432 BFGS: 183 17:27:32 -135.568144 0.000514 BFGS: 184 17:27:33 -135.568146 0.000493 BFGS: 185 17:27:34 -135.568147 0.000414 BFGS: 186 17:27:35 -135.568147 0.000419 BFGS: 187 17:27:36 -135.568147 0.000420 BFGS: 188 17:27:37 -135.568147 0.000421 BFGS: 189 17:27:38 -135.568147 0.000423 BFGS: 190 17:27:38 -135.568147 0.000425 BFGS: 191 17:27:39 -135.568147 0.000425 BFGS: 192 17:27:40 -135.568147 0.000423 BFGS: 193 17:27:41 -135.568147 0.000421 BFGS: 194 17:27:41 -135.568147 0.000419 BFGS: 195 17:27:42 -135.568148 0.000418 BFGS: 196 17:27:43 -135.568148 0.000415 BFGS: 197 17:27:44 -135.568148 0.000408 BFGS: 198 17:27:45 -135.568149 0.000396 BFGS: 199 17:27:46 -135.568150 0.000559 BFGS: 200 17:27:46 -135.568151 0.000692 BFGS: 201 17:27:47 -135.568152 0.000660 BFGS: 202 17:27:48 -135.568152 0.000643 BFGS: 203 17:27:49 -135.568152 0.000672 BFGS: 204 17:27:50 -135.568152 0.000698 BFGS: 205 17:27:51 -135.568153 0.000717 BFGS: 206 17:27:52 -135.568154 0.000701 BFGS: 207 17:27:52 -135.568156 0.000587 BFGS: 208 17:27:53 -135.568158 0.000554 BFGS: 209 17:27:54 -135.568159 0.000504 BFGS: 210 17:27:55 -135.568159 0.000467 BFGS: 211 17:27:56 -135.568159 0.000437 BFGS: 212 17:27:57 -135.568159 0.000370 BFGS: 213 17:27:58 -135.568159 0.000277 BFGS: 214 17:27:59 -135.568160 0.000290 BFGS: 215 17:28:00 -135.568161 0.000351 BFGS: 216 17:28:01 -135.568161 0.000380 BFGS: 217 17:28:02 -135.568162 0.000331 BFGS: 218 17:28:03 -135.568162 0.000296 BFGS: 219 17:28:04 -135.568162 0.000267 BFGS: 220 17:28:04 -135.568162 0.000256 BFGS: 221 17:28:05 -135.568162 0.000278 BFGS: 222 17:28:06 -135.568163 0.000294 BFGS: 223 17:28:07 -135.568164 0.000271 BFGS: 224 17:28:08 -135.568164 0.000193 BFGS: 225 17:28:08 -135.568164 0.000147 BFGS: 226 17:28:09 -135.568164 0.000155 BFGS: 227 17:28:10 -135.568164 0.000159 BFGS: 228 17:28:11 -135.568164 0.000164 BFGS: 229 17:28:11 -135.568164 0.000166 BFGS: 230 17:28:13 -135.568165 0.000151 BFGS: 231 17:28:14 -135.568165 0.000125 BFGS: 232 17:28:14 -135.568165 0.000100 BFGS: 233 17:28:15 -135.568165 0.000084 BFGS: 234 17:28:16 -135.568165 0.000078 BFGS: 235 17:28:17 -135.568165 0.000075 BFGS: 236 17:28:18 -135.568165 0.000071 BFGS: 237 17:28:19 -135.568165 0.000072 BFGS: 238 17:28:20 -135.568166 0.000076 BFGS: 239 17:28:21 -135.568166 0.000122 BFGS: 240 17:28:22 -135.568166 0.000164 BFGS: 241 17:28:23 -135.568166 0.000160 BFGS: 242 17:28:23 -135.568166 0.000144 BFGS: 243 17:28:24 -135.568166 0.000128 BFGS: 244 17:28:25 -135.568166 0.000095 BFGS: 245 17:28:26 -135.568166 0.000044 BFGS: 246 17:28:26 -135.568166 0.000034 BFGS: 247 17:28:27 -135.568166 0.000039 BFGS: 248 17:28:28 -135.568166 0.000032 BFGS: 249 17:28:29 -135.568166 0.000026 BFGS: 250 17:28:30 -135.568166 0.000026 BFGS: 251 17:28:31 -135.568166 0.000026 BFGS: 252 17:28:32 -135.568166 0.000027 BFGS: 253 17:28:32 -135.568166 0.000028 BFGS: 254 17:28:33 -135.568166 0.000028 BFGS: 255 17:28:34 -135.568166 0.000028 BFGS: 256 17:28:35 -135.568166 0.000028 BFGS: 257 17:28:36 -135.568166 0.000028 BFGS: 258 17:28:37 -135.568166 0.000027 BFGS: 259 17:28:38 -135.568166 0.000027 BFGS: 260 17:28:39 -135.568166 0.000026 BFGS: 261 17:28:40 -135.568166 0.000042 BFGS: 262 17:28:41 -135.568166 0.000063 BFGS: 263 17:28:42 -135.568166 0.000076 BFGS: 264 17:28:43 -135.568166 0.000061 BFGS: 265 17:28:44 -135.568166 0.000051 BFGS: 266 17:28:45 -135.568166 0.000049 BFGS: 267 17:28:46 -135.568166 0.000047 BFGS: 268 17:28:47 -135.568166 0.000042 BFGS: 269 17:28:48 -135.568166 0.000034 BFGS: 270 17:28:49 -135.568166 0.000035 BFGS: 271 17:28:50 -135.568166 0.000035 BFGS: 272 17:28:51 -135.568166 0.000019 BFGS: 273 17:28:51 -135.568166 0.000005 BFGS: 274 17:28:52 -135.568166 0.000001 BFGS: 275 17:28:53 -135.568166 0.000000 BFGS: 276 17:28:54 -135.568166 0.000000 BFGS: 277 17:28:54 -135.568166 0.000000 BFGS: 278 17:28:55 -135.568166 0.000000 BFGS: 279 17:28:56 -135.568166 0.000000 BFGS: 280 17:28:57 -135.568166 0.000000 BFGS: 281 17:28:58 -135.568166 0.000000 BFGS: 282 17:28:59 -135.568166 0.000000 BFGS: 283 17:29:00 -135.568166 0.000000 BFGS: 284 17:29:01 -135.568166 0.000000 BFGS: 285 17:29:02 -135.568166 0.000000 BFGS: 286 17:29:03 -135.568166 0.000000 BFGS: 287 17:29:04 -135.568166 0.000000 BFGS: 288 17:29:04 -135.568166 0.000000 BFGS: 289 17:29:05 -135.568166 0.000000 BFGS: 290 17:29:06 -135.568166 0.000000 BFGS: 291 17:29:07 -135.568166 0.000000 BFGS: 292 17:29:08 -135.568166 0.000000 BFGS: 293 17:29:09 -135.568166 0.000000 BFGS: 294 17:29:10 -135.568166 0.000000 BFGS: 295 17:29:11 -135.568166 0.000000 BFGS: 296 17:29:12 -135.568166 0.000000 BFGS: 297 17:29:12 -135.568166 0.000000 BFGS: 298 17:29:13 -135.568166 0.000000 BFGS: 299 17:29:14 -135.568166 0.000000 BFGS: 300 17:29:15 -135.568166 0.000000 BFGS: 301 17:29:16 -135.568166 0.000000 BFGS: 302 17:29:16 -135.568166 0.000000 BFGS: 303 17:29:17 -135.568166 0.000000 BFGS: 304 17:29:18 -135.568166 0.000000 BFGS: 305 17:29:19 -135.568166 0.000000 BFGS: 306 17:29:19 -135.568166 0.000000 BFGS: 307 17:29:20 -135.568166 0.000000 BFGS: 308 17:29:21 -135.568166 0.000000 BFGS: 309 17:29:21 -135.568166 0.000000 BFGS: 310 17:29:22 -135.568166 0.000000 BFGS: 311 17:29:23 -135.568166 0.000000 BFGS: 312 17:29:23 -135.568166 0.000000 BFGS: 313 17:29:24 -135.568166 0.000000 BFGS: 314 17:29:25 -135.568166 0.000000 BFGS: 315 17:29:25 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0.000000 BFGS: 1161 17:43:34 -135.568166 0.000000 BFGS: 1162 17:43:35 -135.568166 0.000000 BFGS: 1163 17:43:36 -135.568166 0.000000 BFGS: 1164 17:43:37 -135.568166 0.000000 BFGS: 1165 17:43:38 -135.568166 0.000000 BFGS: 1166 17:43:39 -135.568166 0.000000 BFGS: 1167 17:43:40 -135.568166 0.000000 BFGS: 1168 17:43:41 -135.568166 0.000000 BFGS: 1169 17:43:42 -135.568166 0.000000 BFGS: 1170 17:43:43 -135.568166 0.000000 BFGS: 1171 17:43:43 -135.568166 0.000000 BFGS: 1172 17:43:44 -135.568166 0.000000 BFGS: 1173 17:43:45 -135.568166 0.000000 BFGS: 1174 17:43:46 -135.568166 0.000000 BFGS: 1175 17:43:47 -135.568166 0.000000 BFGS: 1176 17:43:47 -135.568166 0.000000 BFGS: 1177 17:43:48 -135.568166 0.000000 BFGS: 1178 17:43:49 -135.568166 0.000000 BFGS: 1179 17:43:50 -135.568166 0.000000 BFGS: 1180 17:43:51 -135.568166 0.000000 BFGS: 1181 17:43:52 -135.568166 0.000000 BFGS: 1182 17:43:52 -135.568166 0.000000 BFGS: 1183 17:43:53 -135.568166 0.000000 BFGS: 1184 17:43:54 -135.568166 0.000000 BFGS: 1185 17:43:55 -135.568166 0.000000 BFGS: 1186 17:43:56 -135.568166 0.000000 BFGS: 1187 17:43:57 -135.568166 0.000000 BFGS: 1188 17:43:58 -135.568166 0.000000 BFGS: 1189 17:44:00 -135.568166 0.000000 BFGS: 1190 17:44:01 -135.568166 0.000000 BFGS: 1191 17:44:02 -135.568166 0.000000 BFGS: 1192 17:44:03 -135.568166 0.000000 BFGS: 1193 17:44:04 -135.568166 0.000000 BFGS: 1194 17:44:05 -135.568166 0.000000 BFGS: 1195 17:44:06 -135.568166 0.000000 BFGS: 1196 17:44:07 -135.568166 0.000000 BFGS: 1197 17:44:08 -135.568166 0.000000 BFGS: 1198 17:44:08 -135.568166 0.000000 BFGS: 1199 17:44:09 -135.568166 0.000000 BFGS: 1200 17:44:11 -135.568166 0.000000 BFGS: 1201 17:44:12 -135.568166 0.000000 BFGS: 1202 17:44:13 -135.568166 0.000000 BFGS: 1203 17:44:14 -135.568166 0.000000 BFGS: 1204 17:44:15 -135.568166 0.000000 BFGS: 1205 17:44:15 -135.568166 0.000000 BFGS: 1206 17:44:16 -135.568166 0.000000 BFGS: 1207 17:44:18 -135.568166 0.000000 BFGS: 1208 17:44:19 -135.568166 0.000000 BFGS: 1209 17:44:20 -135.568166 0.000000 BFGS: 1210 17:44:20 -135.568166 0.000000 BFGS: 1211 17:44:21 -135.568166 0.000000 BFGS: 1212 17:44:22 -135.568166 0.000000 BFGS: 1213 17:44:23 -135.568166 0.000000 BFGS: 1214 17:44:24 -135.568166 0.000000 BFGS: 1215 17:44:25 -135.568166 0.000000 BFGS: 1216 17:44:26 -135.568166 0.000000 BFGS: 1217 17:44:27 -135.568166 0.000000 BFGS: 1218 17:44:28 -135.568166 0.000000 BFGS: 1219 17:44:29 -135.568166 0.000000 BFGS: 1220 17:44:30 -135.568166 0.000000 BFGS: 1221 17:44:31 -135.568166 0.000000 BFGS: 1222 17:44:32 -135.568166 0.000000 BFGS: 1223 17:44:33 -135.568166 0.000000 BFGS: 1224 17:44:34 -135.568166 0.000000 BFGS: 1225 17:44:35 -135.568166 0.000000 BFGS: 1226 17:44:36 -135.568166 0.000000 BFGS: 1227 17:44:37 -135.568166 0.000000 BFGS: 1228 17:44:38 -135.568166 0.000000 BFGS: 1229 17:44:39 -135.568166 0.000000 BFGS: 1230 17:44:40 -135.568166 0.000000 BFGS: 1231 17:44:41 -135.568166 0.000000 BFGS: 1232 17:44:42 -135.568166 0.000000 BFGS: 1233 17:44:43 -135.568166 0.000000 BFGS: 1234 17:44:44 -135.568166 0.000000 BFGS: 1235 17:44:46 -135.568166 0.000000 BFGS: 1236 17:44:47 -135.568166 0.000000 BFGS: 1237 17:44:48 -135.568166 0.000000 BFGS: 1238 17:44:49 -135.568166 0.000000 BFGS: 1239 17:44:49 -135.568166 0.000000 BFGS: 1240 17:44:51 -135.568166 0.000000 BFGS: 1241 17:44:52 -135.568166 0.000000 BFGS: 1242 17:44:53 -135.568166 0.000000 BFGS: 1243 17:44:54 -135.568166 0.000000 BFGS: 1244 17:44:55 -135.568166 0.000000 BFGS: 1245 17:44:55 -135.568166 0.000000 BFGS: 1246 17:44:56 -135.568166 0.000000 BFGS: 1247 17:44:57 -135.568166 0.000000 BFGS: 1248 17:44:59 -135.568166 0.000000 BFGS: 1249 17:45:00 -135.568166 0.000000 BFGS: 1250 17:45:01 -135.568166 0.000000 BFGS: 1251 17:45:01 -135.568166 0.000000 BFGS: 1252 17:45:02 -135.568166 0.000000 BFGS: 1253 17:45:04 -135.568166 0.000000 BFGS: 1254 17:45:05 -135.568166 0.000000 BFGS: 1255 17:45:06 -135.568166 0.000000 BFGS: 1256 17:45:07 -135.568166 0.000000 BFGS: 1257 17:45:08 -135.568166 0.000000 BFGS: 1258 17:45:09 -135.568166 0.000000 BFGS: 1259 17:45:10 -135.568166 0.000000 BFGS: 1260 17:45:10 -135.568166 0.000000 BFGS: 1261 17:45:11 -135.568166 0.000000 BFGS: 1262 17:45:12 -135.568166 0.000000 BFGS: 1263 17:45:13 -135.568166 0.000000 BFGS: 1264 17:45:15 -135.568166 0.000000 BFGS: 1265 17:45:16 -135.568166 0.000000 BFGS: 1266 17:45:16 -135.568166 0.000000 BFGS: 1267 17:45:17 -135.568166 0.000000 BFGS: 1268 17:45:18 -135.568166 0.000000 BFGS: 1269 17:45:20 -135.568166 0.000000 BFGS: 1270 17:45:21 -135.568166 0.000000 BFGS: 1271 17:45:21 -135.568166 0.000000 BFGS: 1272 17:45:23 -135.568166 0.000000 BFGS: 1273 17:45:23 -135.568166 0.000000 BFGS: 1274 17:45:25 -135.568166 0.000000 BFGS: 1275 17:45:26 -135.568166 0.000000 BFGS: 1276 17:45:27 -135.568166 0.000000 BFGS: 1277 17:45:28 -135.568166 0.000000 BFGS: 1278 17:45:29 -135.568166 0.000000 BFGS: 1279 17:45:30 -135.568166 0.000000 BFGS: 1280 17:45:31 -135.568166 0.000000 BFGS: 1281 17:45:32 -135.568166 0.000000 BFGS: 1282 17:45:33 -135.568166 0.000000 BFGS: 1283 17:45:34 -135.568166 0.000000 BFGS: 1284 17:45:35 -135.568166 0.000000 BFGS: 1285 17:45:36 -135.568166 0.000000 BFGS: 1286 17:45:37 -135.568166 0.000000 BFGS: 1287 17:45:38 -135.568166 0.000000 BFGS: 1288 17:45:39 -135.568166 0.000000 BFGS: 1289 17:45:40 -135.568166 0.000000 BFGS: 1290 17:45:41 -135.568166 0.000000 BFGS: 1291 17:45:42 -135.568166 0.000000 BFGS: 1292 17:45:43 -135.568166 0.000000 BFGS: 1293 17:45:44 -135.568166 0.000000 BFGS: 1294 17:45:45 -135.568166 0.000000 BFGS: 1295 17:45:46 -135.568166 0.000000 BFGS: 1296 17:45:47 -135.568166 0.000000 BFGS: 1297 17:45:48 -135.568166 0.000000 BFGS: 1298 17:45:49 -135.568166 0.000000 BFGS: 1299 17:45:50 -135.568166 0.000000 BFGS: 1300 17:45:51 -135.568166 0.000000 BFGS: 1301 17:45:52 -135.568166 0.000000 BFGS: 1302 17:45:53 -135.568166 0.000000 BFGS: 1303 17:45:54 -135.568166 0.000000 BFGS: 1304 17:45:55 -135.568166 0.000000 BFGS: 1305 17:45:56 -135.568166 0.000000 BFGS: 1306 17:45:57 -135.568166 0.000000 BFGS: 1307 17:45:58 -135.568166 0.000000 BFGS: 1308 17:45:59 -135.568166 0.000000 BFGS: 1309 17:46:00 -135.568166 0.000000 BFGS: 1310 17:46:01 -135.568166 0.000000 BFGS: 1311 17:46:02 -135.568166 0.000000 BFGS: 1312 17:46:03 -135.568166 0.000000 BFGS: 1313 17:46:04 -135.568166 0.000000 BFGS: 1314 17:46:05 -135.568166 0.000000 BFGS: 1315 17:46:06 -135.568166 0.000000 BFGS: 1316 17:46:07 -135.568166 0.000000 BFGS: 1317 17:46:08 -135.568166 0.000000 BFGS: 1318 17:46:09 -135.568166 0.000000 BFGS: 1319 17:46:10 -135.568166 0.000000 BFGS: 1320 17:46:11 -135.568166 0.000000 BFGS: 1321 17:46:13 -135.568166 0.000000 BFGS: 1322 17:46:13 -135.568166 0.000000 BFGS: 1323 17:46:15 -135.568166 0.000000 BFGS: 1324 17:46:16 -135.568166 0.000000 BFGS: 1325 17:46:17 -135.568166 0.000000 BFGS: 1326 17:46:17 -135.568166 0.000000 BFGS: 1327 17:46:19 -135.568166 0.000000 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