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 14:59:18 -135.278167 0.588815 BFGS: 1 14:59:19 -135.328245 0.297453 BFGS: 2 14:59:19 -135.359584 0.186241 BFGS: 3 14:59:19 -135.365208 0.150274 BFGS: 4 14:59:20 -135.370185 0.122618 BFGS: 5 14:59:20 -135.376419 0.161360 BFGS: 6 14:59:21 -135.385847 0.179758 BFGS: 7 14:59:22 -135.393777 0.163295 BFGS: 8 14:59:22 -135.399689 0.174923 BFGS: 9 14:59:23 -135.404260 0.150035 BFGS: 10 14:59:23 -135.410715 0.119920 BFGS: 11 14:59:24 -135.420882 0.189403 BFGS: 12 14:59:25 -135.431585 0.231069 BFGS: 13 14:59:26 -135.439870 0.210163 BFGS: 14 14:59:27 -135.445949 0.124428 BFGS: 15 14:59:28 -135.450417 0.132017 BFGS: 16 14:59:29 -135.454645 0.145863 BFGS: 17 14:59:29 -135.459392 0.179987 BFGS: 18 14:59:30 -135.464846 0.181648 BFGS: 19 14:59:31 -135.470655 0.131910 BFGS: 20 14:59:31 -135.475272 0.114520 BFGS: 21 14:59:32 -135.478276 0.131702 BFGS: 22 14:59:32 -135.480624 0.120470 BFGS: 23 14:59:33 -135.483891 0.105115 BFGS: 24 14:59:33 -135.488569 0.121890 BFGS: 25 14:59:34 -135.493405 0.109581 BFGS: 26 14:59:34 -135.496618 0.086898 BFGS: 27 14:59:35 -135.498642 0.083314 BFGS: 28 14:59:36 -135.501208 0.115276 BFGS: 29 14:59:36 -135.505120 0.133489 BFGS: 30 14:59:37 -135.509586 0.115135 BFGS: 31 14:59:37 -135.512994 0.122682 BFGS: 32 14:59:38 -135.515234 0.107995 BFGS: 33 14:59:38 -135.517731 0.100745 BFGS: 34 14:59:39 -135.521685 0.151376 BFGS: 35 14:59:39 -135.526729 0.157828 BFGS: 36 14:59:40 -135.530880 0.102397 BFGS: 37 14:59:41 -135.533071 0.068624 BFGS: 38 14:59:41 -135.534526 0.062212 BFGS: 39 14:59:42 -135.536198 0.084090 BFGS: 40 14:59:42 -135.538015 0.083715 BFGS: 41 14:59:42 -135.539972 0.094745 BFGS: 42 14:59:43 -135.541933 0.083760 BFGS: 43 14:59:43 -135.543847 0.102546 BFGS: 44 14:59:44 -135.545633 0.095536 BFGS: 45 14:59:45 -135.547320 0.072510 BFGS: 46 14:59:45 -135.548951 0.079470 BFGS: 47 14:59:46 -135.550343 0.063271 BFGS: 48 14:59:46 -135.551177 0.046418 BFGS: 49 14:59:46 -135.551576 0.033951 BFGS: 50 14:59:46 -135.551891 0.032695 BFGS: 51 14:59:47 -135.552399 0.043753 BFGS: 52 14:59:47 -135.553249 0.056971 BFGS: 53 14:59:48 -135.554385 0.063782 BFGS: 54 14:59:48 -135.555414 0.049139 BFGS: 55 14:59:49 -135.556019 0.034435 BFGS: 56 14:59:49 -135.556333 0.027433 BFGS: 57 14:59:50 -135.556596 0.027075 BFGS: 58 14:59:50 -135.556898 0.033877 BFGS: 59 14:59:51 -135.557259 0.035378 BFGS: 60 14:59:51 -135.557651 0.036248 BFGS: 61 14:59:52 -135.558007 0.045089 BFGS: 62 14:59:52 -135.558313 0.041987 BFGS: 63 14:59:53 -135.558649 0.031643 BFGS: 64 14:59:53 -135.559119 0.046095 BFGS: 65 14:59:54 -135.559668 0.047422 BFGS: 66 14:59:54 -135.560050 0.028746 BFGS: 67 14:59:54 -135.560194 0.018735 BFGS: 68 14:59:55 -135.560263 0.016707 BFGS: 69 14:59:55 -135.560372 0.025240 BFGS: 70 14:59:56 -135.560592 0.034010 BFGS: 71 14:59:56 -135.560922 0.034169 BFGS: 72 14:59:57 -135.561225 0.024518 BFGS: 73 14:59:57 -135.561385 0.019657 BFGS: 74 14:59:58 -135.561458 0.016905 BFGS: 75 14:59:58 -135.561529 0.014146 BFGS: 76 14:59:59 -135.561632 0.016794 BFGS: 77 14:59:59 -135.561727 0.015648 BFGS: 78 15:00:00 -135.561784 0.019616 BFGS: 79 15:00:00 -135.561821 0.020418 BFGS: 80 15:00:01 -135.561874 0.019338 BFGS: 81 15:00:01 -135.561979 0.021044 BFGS: 82 15:00:02 -135.562147 0.024029 BFGS: 83 15:00:02 -135.562325 0.017621 BFGS: 84 15:00:02 -135.562438 0.011924 BFGS: 85 15:00:03 -135.562493 0.011604 BFGS: 86 15:00:03 -135.562536 0.011329 BFGS: 87 15:00:04 -135.562591 0.011912 BFGS: 88 15:00:04 -135.562662 0.015732 BFGS: 89 15:00:04 -135.562748 0.017520 BFGS: 90 15:00:05 -135.562841 0.023211 BFGS: 91 15:00:05 -135.562933 0.024739 BFGS: 92 15:00:06 -135.563028 0.022818 BFGS: 93 15:00:06 -135.563134 0.018497 BFGS: 94 15:00:07 -135.563244 0.017015 BFGS: 95 15:00:07 -135.563327 0.013287 BFGS: 96 15:00:08 -135.563369 0.009454 BFGS: 97 15:00:08 -135.563391 0.009354 BFGS: 98 15:00:08 -135.563419 0.010472 BFGS: 99 15:00:09 -135.563475 0.017092 BFGS: 100 15:00:09 -135.563594 0.025350 BFGS: 101 15:00:10 -135.563816 0.032818 BFGS: 102 15:00:10 -135.564133 0.033396 BFGS: 103 15:00:11 -135.564424 0.025559 BFGS: 104 15:00:11 -135.564580 0.015692 BFGS: 105 15:00:12 -135.564644 0.012525 BFGS: 106 15:00:12 -135.564690 0.013995 BFGS: 107 15:00:12 -135.564759 0.016728 BFGS: 108 15:00:13 -135.564888 0.028451 BFGS: 109 15:00:13 -135.565143 0.039703 BFGS: 110 15:00:14 -135.565539 0.042069 BFGS: 111 15:00:14 -135.565945 0.031862 BFGS: 112 15:00:14 -135.566287 0.014204 BFGS: 113 15:00:15 -135.566376 0.008947 BFGS: 114 15:00:15 -135.566421 0.010309 BFGS: 115 15:00:16 -135.566464 0.010891 BFGS: 116 15:00:16 -135.566569 0.012152 BFGS: 117 15:00:16 -135.566745 0.017934 BFGS: 118 15:00:17 -135.566979 0.018842 BFGS: 119 15:00:17 -135.567128 0.011209 BFGS: 120 15:00:18 -135.567164 0.007087 BFGS: 121 15:00:18 -135.567172 0.006570 BFGS: 122 15:00:18 -135.567184 0.006523 BFGS: 123 15:00:19 -135.567217 0.008003 BFGS: 124 15:00:19 -135.567291 0.010724 BFGS: 125 15:00:19 -135.567413 0.012639 BFGS: 126 15:00:20 -135.567529 0.009025 BFGS: 127 15:00:20 -135.567585 0.006809 BFGS: 128 15:00:21 -135.567605 0.006718 BFGS: 129 15:00:21 -135.567622 0.006996 BFGS: 130 15:00:22 -135.567661 0.007136 BFGS: 131 15:00:22 -135.567731 0.008150 BFGS: 132 15:00:22 -135.567824 0.008408 BFGS: 133 15:00:23 -135.567887 0.005196 BFGS: 134 15:00:23 -135.567903 0.003400 BFGS: 135 15:00:23 -135.567905 0.003237 BFGS: 136 15:00:24 -135.567908 0.003137 BFGS: 137 15:00:24 -135.567917 0.003259 BFGS: 138 15:00:24 -135.567935 0.004465 BFGS: 139 15:00:25 -135.567965 0.004799 BFGS: 140 15:00:25 -135.567992 0.003331 BFGS: 141 15:00:25 -135.568004 0.003239 BFGS: 142 15:00:25 -135.568007 0.003190 BFGS: 143 15:00:26 -135.568010 0.003096 BFGS: 144 15:00:26 -135.568017 0.002883 BFGS: 145 15:00:26 -135.568030 0.002516 BFGS: 146 15:00:27 -135.568050 0.002946 BFGS: 147 15:00:27 -135.568069 0.003161 BFGS: 148 15:00:27 -135.568077 0.002700 BFGS: 149 15:00:27 -135.568078 0.002285 BFGS: 150 15:00:28 -135.568079 0.002025 BFGS: 151 15:00:28 -135.568081 0.001735 BFGS: 152 15:00:28 -135.568086 0.002008 BFGS: 153 15:00:29 -135.568094 0.002087 BFGS: 154 15:00:29 -135.568101 0.001640 BFGS: 155 15:00:29 -135.568105 0.001227 BFGS: 156 15:00:29 -135.568106 0.001018 BFGS: 157 15:00:29 -135.568107 0.001091 BFGS: 158 15:00:29 -135.568108 0.001200 BFGS: 159 15:00:29 -135.568111 0.001299 BFGS: 160 15:00:29 -135.568117 0.001274 BFGS: 161 15:00:30 -135.568124 0.001421 BFGS: 162 15:00:30 -135.568128 0.001054 BFGS: 163 15:00:30 -135.568128 0.001280 BFGS: 164 15:00:31 -135.568128 0.001273 BFGS: 165 15:00:31 -135.568129 0.001205 BFGS: 166 15:00:32 -135.568129 0.001023 BFGS: 167 15:00:32 -135.568131 0.000939 BFGS: 168 15:00:32 -135.568135 0.000959 BFGS: 169 15:00:33 -135.568138 0.000658 BFGS: 170 15:00:33 -135.568139 0.000640 BFGS: 171 15:00:33 -135.568139 0.000574 BFGS: 172 15:00:34 -135.568139 0.000513 BFGS: 173 15:00:34 -135.568140 0.000543 BFGS: 174 15:00:34 -135.568140 0.000628 BFGS: 175 15:00:34 -135.568141 0.000681 BFGS: 176 15:00:34 -135.568142 0.000540 BFGS: 177 15:00:35 -135.568142 0.000420 BFGS: 178 15:00:35 -135.568142 0.000417 BFGS: 179 15:00:36 -135.568142 0.000418 BFGS: 180 15:00:36 -135.568142 0.000419 BFGS: 181 15:00:36 -135.568143 0.000418 BFGS: 182 15:00:37 -135.568143 0.000433 BFGS: 183 15:00:37 -135.568144 0.000515 BFGS: 184 15:00:37 -135.568146 0.000493 BFGS: 185 15:00:38 -135.568147 0.000414 BFGS: 186 15:00:38 -135.568147 0.000419 BFGS: 187 15:00:39 -135.568147 0.000420 BFGS: 188 15:00:39 -135.568147 0.000421 BFGS: 189 15:00:39 -135.568147 0.000423 BFGS: 190 15:00:40 -135.568147 0.000425 BFGS: 191 15:00:40 -135.568147 0.000425 BFGS: 192 15:00:41 -135.568147 0.000423 BFGS: 193 15:00:41 -135.568147 0.000421 BFGS: 194 15:00:41 -135.568147 0.000419 BFGS: 195 15:00:42 -135.568148 0.000418 BFGS: 196 15:00:42 -135.568148 0.000415 BFGS: 197 15:00:42 -135.568148 0.000408 BFGS: 198 15:00:43 -135.568149 0.000396 BFGS: 199 15:00:43 -135.568150 0.000558 BFGS: 200 15:00:43 -135.568151 0.000692 BFGS: 201 15:00:44 -135.568152 0.000660 BFGS: 202 15:00:44 -135.568152 0.000643 BFGS: 203 15:00:45 -135.568152 0.000672 BFGS: 204 15:00:45 -135.568152 0.000698 BFGS: 205 15:00:45 -135.568153 0.000717 BFGS: 206 15:00:46 -135.568154 0.000702 BFGS: 207 15:00:46 -135.568156 0.000587 BFGS: 208 15:00:46 -135.568158 0.000554 BFGS: 209 15:00:47 -135.568159 0.000504 BFGS: 210 15:00:47 -135.568159 0.000467 BFGS: 211 15:00:47 -135.568159 0.000437 BFGS: 212 15:00:48 -135.568159 0.000370 BFGS: 213 15:00:48 -135.568159 0.000277 BFGS: 214 15:00:49 -135.568160 0.000290 BFGS: 215 15:00:49 -135.568161 0.000351 BFGS: 216 15:00:49 -135.568161 0.000380 BFGS: 217 15:00:50 -135.568162 0.000331 BFGS: 218 15:00:50 -135.568162 0.000296 BFGS: 219 15:00:50 -135.568162 0.000267 BFGS: 220 15:00:51 -135.568162 0.000256 BFGS: 221 15:00:51 -135.568162 0.000278 BFGS: 222 15:00:51 -135.568163 0.000294 BFGS: 223 15:00:52 -135.568164 0.000271 BFGS: 224 15:00:52 -135.568164 0.000194 BFGS: 225 15:00:52 -135.568164 0.000147 BFGS: 226 15:00:53 -135.568164 0.000155 BFGS: 227 15:00:53 -135.568164 0.000159 BFGS: 228 15:00:53 -135.568164 0.000164 BFGS: 229 15:00:54 -135.568164 0.000166 BFGS: 230 15:00:54 -135.568165 0.000151 BFGS: 231 15:00:54 -135.568165 0.000125 BFGS: 232 15:00:55 -135.568165 0.000100 BFGS: 233 15:00:55 -135.568165 0.000084 BFGS: 234 15:00:56 -135.568165 0.000078 BFGS: 235 15:00:56 -135.568165 0.000075 BFGS: 236 15:00:56 -135.568165 0.000071 BFGS: 237 15:00:57 -135.568165 0.000072 BFGS: 238 15:00:57 -135.568166 0.000076 BFGS: 239 15:00:57 -135.568166 0.000126 BFGS: 240 15:00:58 -135.568166 0.000169 BFGS: 241 15:00:58 -135.568166 0.000163 BFGS: 242 15:00:58 -135.568166 0.000147 BFGS: 243 15:00:59 -135.568166 0.000131 BFGS: 244 15:00:59 -135.568166 0.000096 BFGS: 245 15:00:59 -135.568166 0.000046 BFGS: 246 15:01:00 -135.568166 0.000034 BFGS: 247 15:01:00 -135.568166 0.000040 BFGS: 248 15:01:00 -135.568166 0.000031 BFGS: 249 15:01:01 -135.568166 0.000026 BFGS: 250 15:01:01 -135.568166 0.000026 BFGS: 251 15:01:01 -135.568166 0.000026 BFGS: 252 15:01:02 -135.568166 0.000027 BFGS: 253 15:01:02 -135.568166 0.000028 BFGS: 254 15:01:02 -135.568166 0.000028 BFGS: 255 15:01:02 -135.568166 0.000028 BFGS: 256 15:01:03 -135.568166 0.000028 BFGS: 257 15:01:03 -135.568166 0.000028 BFGS: 258 15:01:03 -135.568166 0.000027 BFGS: 259 15:01:03 -135.568166 0.000027 BFGS: 260 15:01:03 -135.568166 0.000026 BFGS: 261 15:01:04 -135.568166 0.000042 BFGS: 262 15:01:04 -135.568166 0.000063 BFGS: 263 15:01:04 -135.568166 0.000076 BFGS: 264 15:01:05 -135.568166 0.000061 BFGS: 265 15:01:05 -135.568166 0.000052 BFGS: 266 15:01:05 -135.568166 0.000049 BFGS: 267 15:01:05 -135.568166 0.000047 BFGS: 268 15:01:06 -135.568166 0.000042 BFGS: 269 15:01:06 -135.568166 0.000034 BFGS: 270 15:01:06 -135.568166 0.000035 BFGS: 271 15:01:06 -135.568166 0.000034 BFGS: 272 15:01:07 -135.568166 0.000019 BFGS: 273 15:01:07 -135.568166 0.000004 BFGS: 274 15:01:07 -135.568166 0.000001 BFGS: 275 15:01:08 -135.568166 0.000000 BFGS: 276 15:01:08 -135.568166 0.000000 BFGS: 277 15:01:08 -135.568166 0.000000 BFGS: 278 15:01:09 -135.568166 0.000000 BFGS: 279 15:01:09 -135.568166 0.000000 BFGS: 280 15:01:09 -135.568166 0.000000 BFGS: 281 15:01:10 -135.568166 0.000000 BFGS: 282 15:01:10 -135.568166 0.000000 BFGS: 283 15:01:10 -135.568166 0.000000 BFGS: 284 15:01:11 -135.568166 0.000000 BFGS: 285 15:01:11 -135.568166 0.000000 BFGS: 286 15:01:11 -135.568166 0.000000 BFGS: 287 15:01:11 -135.568166 0.000000 BFGS: 288 15:01:12 -135.568166 0.000000 BFGS: 289 15:01:12 -135.568166 0.000000 BFGS: 290 15:01:13 -135.568166 0.000000 BFGS: 291 15:01:13 -135.568166 0.000000 BFGS: 292 15:01:13 -135.568166 0.000000 BFGS: 293 15:01:13 -135.568166 0.000000 BFGS: 294 15:01:14 -135.568166 0.000000 BFGS: 295 15:01:14 -135.568166 0.000000 BFGS: 296 15:01:14 -135.568166 0.000000 BFGS: 297 15:01:15 -135.568166 0.000000 BFGS: 298 15:01:15 -135.568166 0.000000 BFGS: 299 15:01:15 -135.568166 0.000000 BFGS: 300 15:01:16 -135.568166 0.000000 BFGS: 301 15:01:16 -135.568166 0.000000 BFGS: 302 15:01:17 -135.568166 0.000000 BFGS: 303 15:01:17 -135.568166 0.000000 BFGS: 304 15:01:17 -135.568166 0.000000 BFGS: 305 15:01:18 -135.568166 0.000000 BFGS: 306 15:01:18 -135.568166 0.000000 BFGS: 307 15:01:18 -135.568166 0.000000 BFGS: 308 15:01:18 -135.568166 0.000000 BFGS: 309 15:01:19 -135.568166 0.000000 BFGS: 310 15:01:19 -135.568166 0.000000 BFGS: 311 15:01:20 -135.568166 0.000000 BFGS: 312 15:01:20 -135.568166 0.000000 BFGS: 313 15:01:20 -135.568166 0.000000 BFGS: 314 15:01:20 -135.568166 0.000000 BFGS: 315 15:01:21 -135.568166 0.000000 BFGS: 316 15:01:21 -135.568166 0.000000 BFGS: 317 15:01:21 -135.568166 0.000000 BFGS: 318 15:01:21 -135.568166 0.000000 BFGS: 319 15:01:22 -135.568166 0.000000 BFGS: 320 15:01:22 -135.568166 0.000000 BFGS: 321 15:01:22 -135.568166 0.000000 BFGS: 322 15:01:22 -135.568166 0.000000 BFGS: 323 15:01:23 -135.568166 0.000000 BFGS: 324 15:01:23 -135.568166 0.000000 BFGS: 325 15:01:24 -135.568166 0.000000 BFGS: 326 15:01:24 -135.568166 0.000000 BFGS: 327 15:01:24 -135.568166 0.000000 BFGS: 328 15:01:24 -135.568166 0.000000 BFGS: 329 15:01:25 -135.568166 0.000000 BFGS: 330 15:01:25 -135.568166 0.000000 BFGS: 331 15:01:25 -135.568166 0.000000 BFGS: 332 15:01:26 -135.568166 0.000000 BFGS: 333 15:01:26 -135.568166 0.000000 BFGS: 334 15:01:26 -135.568166 0.000000 BFGS: 335 15:01:27 -135.568166 0.000000 BFGS: 336 15:01:27 -135.568166 0.000000 BFGS: 337 15:01:27 -135.568166 0.000000 BFGS: 338 15:01:28 -135.568166 0.000000 BFGS: 339 15:01:28 -135.568166 0.000000 BFGS: 340 15:01:29 -135.568166 0.000000 BFGS: 341 15:01:29 -135.568166 0.000000 BFGS: 342 15:01:29 -135.568166 0.000000 BFGS: 343 15:01:30 -135.568166 0.000000 BFGS: 344 15:01:30 -135.568166 0.000000 BFGS: 345 15:01:30 -135.568166 0.000000 BFGS: 346 15:01:31 -135.568166 0.000000 BFGS: 347 15:01:31 -135.568166 0.000000 BFGS: 348 15:01:31 -135.568166 0.000000 BFGS: 349 15:01:32 -135.568166 0.000000 BFGS: 350 15:01:32 -135.568166 0.000000 BFGS: 351 15:01:32 -135.568166 0.000000 BFGS: 352 15:01:33 -135.568166 0.000000 BFGS: 353 15:01:33 -135.568166 0.000000 BFGS: 354 15:01:33 -135.568166 0.000000 BFGS: 355 15:01:34 -135.568166 0.000000 BFGS: 356 15:01:34 -135.568166 0.000000 BFGS: 357 15:01:34 -135.568166 0.000000 BFGS: 358 15:01:35 -135.568166 0.000000 BFGS: 359 15:01:35 -135.568166 0.000000 BFGS: 360 15:01:35 -135.568166 0.000000 BFGS: 361 15:01:36 -135.568166 0.000000 BFGS: 362 15:01:36 -135.568166 0.000000 BFGS: 363 15:01:36 -135.568166 0.000000 BFGS: 364 15:01:36 -135.568166 0.000000 BFGS: 365 15:01:37 -135.568166 0.000000 BFGS: 366 15:01:37 -135.568166 0.000000 BFGS: 367 15:01:37 -135.568166 0.000000 BFGS: 368 15:01:38 -135.568166 0.000000 BFGS: 369 15:01:38 -135.568166 0.000000 BFGS: 370 15:01:39 -135.568166 0.000000 BFGS: 371 15:01:39 -135.568166 0.000000 BFGS: 372 15:01:39 -135.568166 0.000000 BFGS: 373 15:01:39 -135.568166 0.000000 BFGS: 374 15:01:40 -135.568166 0.000000 BFGS: 375 15:01:40 -135.568166 0.000000 BFGS: 376 15:01:40 -135.568166 0.000000 BFGS: 377 15:01:40 -135.568166 0.000000 BFGS: 378 15:01:40 -135.568166 0.000000 BFGS: 379 15:01:41 -135.568166 0.000000 BFGS: 380 15:01:41 -135.568166 0.000000 BFGS: 381 15:01:41 -135.568166 0.000000 BFGS: 382 15:01:41 -135.568166 0.000000 BFGS: 383 15:01:42 -135.568166 0.000000 BFGS: 384 15:01:42 -135.568166 0.000000 BFGS: 385 15:01:42 -135.568166 0.000000 BFGS: 386 15:01:42 -135.568166 0.000000 BFGS: 387 15:01:43 -135.568166 0.000000 BFGS: 388 15:01:43 -135.568166 0.000000 BFGS: 389 15:01:43 -135.568166 0.000000 BFGS: 390 15:01:44 -135.568166 0.000000 BFGS: 391 15:01:44 -135.568166 0.000000 BFGS: 392 15:01:44 -135.568166 0.000000 BFGS: 393 15:01:44 -135.568166 0.000000 BFGS: 394 15:01:45 -135.568166 0.000000 BFGS: 395 15:01:45 -135.568166 0.000000 BFGS: 396 15:01:45 -135.568166 0.000000 BFGS: 397 15:01:46 -135.568166 0.000000 BFGS: 398 15:01:46 -135.568166 0.000000 BFGS: 399 15:01:46 -135.568166 0.000000 BFGS: 400 15:01:47 -135.568166 0.000000 BFGS: 401 15:01:47 -135.568166 0.000000 BFGS: 402 15:01:47 -135.568166 0.000000 BFGS: 403 15:01:47 -135.568166 0.000000 BFGS: 404 15:01:48 -135.568166 0.000000 BFGS: 405 15:01:48 -135.568166 0.000000 BFGS: 406 15:01:48 -135.568166 0.000000 BFGS: 407 15:01:49 -135.568166 0.000000 BFGS: 408 15:01:49 -135.568166 0.000000 BFGS: 409 15:01:49 -135.568166 0.000000 BFGS: 410 15:01:50 -135.568166 0.000001 BFGS: 411 15:01:50 -135.568166 0.000000 BFGS: 412 15:01:50 -135.568166 0.000000 BFGS: 413 15:01:50 -135.568166 0.000000 BFGS: 414 15:01:51 -135.568166 0.000000 BFGS: 415 15:01:51 -135.568166 0.000000 BFGS: 416 15:01:51 -135.568166 0.000000 BFGS: 417 15:01:52 -135.568166 0.000000 BFGS: 418 15:01:52 -135.568166 0.000000 BFGS: 419 15:01:52 -135.568166 0.000000 BFGS: 420 15:01:52 -135.568166 0.000000 BFGS: 421 15:01:53 -135.568166 0.000000 BFGS: 422 15:01:53 -135.568166 0.000000 BFGS: 423 15:01:53 -135.568166 0.000000 BFGS: 424 15:01:53 -135.568166 0.000000 BFGS: 425 15:01:53 -135.568166 0.000000 BFGS: 426 15:01:54 -135.568166 0.000000 BFGS: 427 15:01:54 -135.568166 0.000000 Minimization converged after 427 steps. Maximum force component: 7.566326720437642e-09 eV/Angstrom Maximum stress component: 6.956405342970995e-11 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([[8.562683843559313, 2.1078598577436415e-21, -0.00030464101972574423], [-9.336773959836845e-22, 4.007945837113183, -4.197737315618835e-18], [0.10774760836026218, -8.837175035061138e-18, 8.568534407403464]]) forces = [[ 5.36221075e-11 -5.83995960e-10 -1.88898386e-10] [-5.36221075e-11 -5.83995960e-10 1.88898386e-10] [-4.15035669e-09 7.74673271e-10 2.17749978e-09] [ 4.15035669e-09 7.74673271e-10 -2.17749978e-09] [ 2.85678771e-10 1.57151631e-09 1.58882367e-09] [-2.85678771e-10 1.57151631e-09 -1.58882367e-09] [-6.90508088e-10 5.65399859e-10 -5.08995488e-10] [ 6.90508088e-10 5.65399859e-10 5.08995488e-10] [-1.56965854e-09 -1.61058625e-09 2.71050866e-09] [ 1.56965854e-09 -1.61058625e-09 -2.71050866e-09] [ 3.36826967e-10 3.10440392e-10 -4.34967454e-10] [-3.36826967e-10 3.10440392e-10 4.34967454e-10] [ 3.97129497e-09 9.56987025e-10 1.30410562e-09] [-3.97129497e-09 9.56987025e-10 -1.30410562e-09] [ 2.78281064e-11 -1.25642716e-10 2.95868620e-10] [-2.78281064e-11 -1.25642716e-10 -2.95868620e-10] [-3.15437316e-09 -1.46739110e-09 5.78669869e-09] [ 3.15437316e-09 -1.46739110e-09 -5.78669869e-09] [ 1.30511154e-09 2.64520157e-10 7.93847953e-10] [-1.30511154e-09 2.64520157e-10 -7.93847953e-10] [ 1.28798370e-09 -2.35794128e-10 4.59542756e-11] [-1.28798370e-09 -2.35794128e-10 -4.59542756e-11] [-2.02362473e-09 1.09936236e-09 2.51889818e-09] [ 2.02362473e-09 1.09936236e-09 -2.51889818e-09] [ 2.72461355e-10 6.95344287e-10 -4.40506982e-09] [-2.72461355e-10 6.95344287e-10 4.40506982e-09] [-5.13131268e-09 -6.56824359e-10 -1.05785227e-09] [ 5.13131268e-09 -6.56824359e-10 1.05785227e-09] [ 2.38463517e-09 2.00056690e-09 -7.56632672e-09] [-2.38463517e-09 2.00056690e-09 7.56632672e-09] [-5.18751862e-09 -1.43888731e-09 3.01975813e-10] [ 5.18751862e-09 -1.43888731e-09 -3.01975813e-10] [-1.17115288e-09 1.50029713e-09 -1.33824722e-09] [ 1.17115288e-09 1.50029713e-09 1.33824722e-09] [ 5.89609808e-09 -3.61998525e-09 -4.99655417e-09] [-5.89609808e-09 -3.61998525e-09 4.99655417e-09]] stress = [1.46176012e-11 4.77199480e-11 6.95640534e-11 5.87463149e-33 2.47165287e-11 1.00594232e-33] energy per atom = -3.7295681979364392 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0