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_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== 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 16:42:46 -137.438114 1.0338 BFGS: 1 16:42:46 -137.642598 0.6503 BFGS: 2 16:42:46 -137.911534 0.4268 BFGS: 3 16:42:47 -137.979286 0.3832 BFGS: 4 16:42:48 -138.018868 0.4529 BFGS: 5 16:42:49 -138.051029 0.5026 BFGS: 6 16:42:49 -138.110385 0.6014 BFGS: 7 16:42:50 -138.178500 0.8816 BFGS: 8 16:42:51 -138.255385 0.7660 BFGS: 9 16:42:52 -138.346809 0.7679 BFGS: 10 16:42:53 -138.431022 0.5919 BFGS: 11 16:42:53 -138.493703 0.5238 BFGS: 12 16:42:54 -138.551309 0.5006 BFGS: 13 16:42:56 -138.601003 0.5238 BFGS: 14 16:42:57 -138.652040 0.5333 BFGS: 15 16:42:58 -138.699982 0.5756 BFGS: 16 16:42:59 -138.750818 0.6033 BFGS: 17 16:43:00 -138.799887 0.6253 BFGS: 18 16:43:02 -138.848702 0.6366 BFGS: 19 16:43:02 -138.896196 0.6419 BFGS: 20 16:43:03 -138.944726 0.6395 BFGS: 21 16:43:04 -138.990692 0.6321 BFGS: 22 16:43:05 -139.036912 0.6191 BFGS: 23 16:43:07 -139.064488 0.6033 BFGS: 24 16:43:07 -139.106950 0.5854 BFGS: 25 16:43:08 -139.149861 0.5646 BFGS: 26 16:43:09 -139.190621 0.5428 BFGS: 27 16:43:11 -139.232822 0.5186 BFGS: 28 16:43:11 -139.273898 0.4939 BFGS: 29 16:43:12 -139.314592 0.4941 BFGS: 30 16:43:13 -139.354186 0.4936 BFGS: 31 16:43:14 -139.393744 0.4922 BFGS: 32 16:43:15 -139.433679 0.4900 BFGS: 33 16:43:15 -139.471491 0.4870 BFGS: 34 16:43:16 -139.509388 0.4833 BFGS: 35 16:43:17 -139.546122 0.4782 BFGS: 36 16:43:19 -139.582701 0.4718 BFGS: 37 16:43:20 -139.617904 0.4638 BFGS: 38 16:43:22 -139.670957 0.4537 BFGS: 39 16:43:22 -139.708139 0.4447 BFGS: 40 16:43:24 -139.742658 0.4326 BFGS: 41 16:43:24 -139.777308 0.4319 BFGS: 42 16:43:26 -139.812258 0.4339 BFGS: 43 16:43:27 -139.847095 0.4482 BFGS: 44 16:43:27 -139.882617 0.4640 BFGS: 45 16:43:28 -139.917963 0.4809 BFGS: 46 16:43:30 -139.953943 0.4985 BFGS: 47 16:43:31 -139.990676 0.5158 BFGS: 48 16:43:31 -140.026612 0.5326 BFGS: 49 16:43:33 -140.063570 0.5487 BFGS: 50 16:43:34 -140.100364 0.5636 BFGS: 51 16:43:35 -140.137134 0.5774 BFGS: 52 16:43:35 -140.174135 0.5907 BFGS: 53 16:43:36 -140.211359 0.6037 BFGS: 54 16:43:36 -140.250574 0.6158 BFGS: 55 16:43:37 -140.288504 0.6267 BFGS: 56 16:43:38 -140.327626 0.6323 BFGS: 57 16:43:38 -140.366815 0.6255 BFGS: 58 16:43:39 -140.403950 0.5931 BFGS: 59 16:43:40 -140.437928 0.5167 BFGS: 60 16:43:40 -140.468807 0.4448 BFGS: 61 16:43:41 -140.493769 0.4005 BFGS: 62 16:43:42 -140.517083 0.3392 BFGS: 63 16:43:42 -140.538603 0.3226 BFGS: 64 16:43:43 -140.565429 0.3227 BFGS: 65 16:43:44 -140.597434 0.2881 BFGS: 66 16:43:44 -140.633064 0.3305 BFGS: 67 16:43:45 -140.671057 0.4609 BFGS: 68 16:43:46 -140.714442 0.4998 BFGS: 69 16:43:47 -140.758280 0.4681 BFGS: 70 16:43:48 -140.802931 0.3743 BFGS: 71 16:43:49 -140.833455 0.3159 BFGS: 72 16:43:50 -140.855110 0.3488 BFGS: 73 16:43:51 -140.878644 0.3786 BFGS: 74 16:43:53 -140.904263 0.4205 BFGS: 75 16:43:55 -140.932347 0.4053 BFGS: 76 16:43:57 -140.960792 0.4058 BFGS: 77 16:43:57 -140.988778 0.3717 BFGS: 78 16:43:59 -141.014437 0.3293 BFGS: 79 16:44:00 -141.037497 0.2657 BFGS: 80 16:44:01 -141.057457 0.2067 BFGS: 81 16:44:02 -141.075684 0.2023 BFGS: 82 16:44:03 -141.090484 0.2081 BFGS: 83 16:44:04 -141.105192 0.2344 BFGS: 84 16:44:05 -141.117545 0.2784 BFGS: 85 16:44:05 -141.132099 0.2840 BFGS: 86 16:44:06 -141.145373 0.3046 BFGS: 87 16:44:07 -141.162453 0.2973 BFGS: 88 16:44:08 -141.178352 0.3064 BFGS: 89 16:44:09 -141.198512 0.2756 BFGS: 90 16:44:12 -141.216298 0.2634 BFGS: 91 16:44:13 -141.237220 0.2614 BFGS: 92 16:44:14 -141.255210 0.2531 BFGS: 93 16:44:15 -141.276549 0.2452 BFGS: 94 16:44:17 -141.294450 0.2453 BFGS: 95 16:44:18 -141.315169 0.2386 BFGS: 96 16:44:20 -141.335526 0.2327 BFGS: 97 16:44:22 -141.356416 0.2255 BFGS: 98 16:44:23 -141.376613 0.2536 BFGS: 99 16:44:24 -141.399683 0.2935 BFGS: 100 16:44:25 -141.417693 0.3081 BFGS: 101 16:44:26 -141.448487 0.3090 BFGS: 102 16:44:26 -141.482360 0.3352 BFGS: 103 16:44:27 -141.519260 0.3357 BFGS: 104 16:44:28 -141.542558 0.2941 BFGS: 105 16:44:28 -141.561618 0.2382 BFGS: 106 16:44:30 -141.573810 0.2217 BFGS: 107 16:44:31 -141.585203 0.2134 BFGS: 108 16:44:33 -141.596845 0.2071 BFGS: 109 16:44:35 -141.606286 0.1958 BFGS: 110 16:44:36 -141.615038 0.1830 BFGS: 111 16:44:36 -141.623343 0.1691 BFGS: 112 16:44:37 -141.634196 0.1520 BFGS: 113 16:44:38 -141.642928 0.1577 BFGS: 114 16:44:38 -141.652607 0.1647 BFGS: 115 16:44:39 -141.660498 0.1819 BFGS: 116 16:44:41 -141.671759 0.1862 BFGS: 117 16:44:42 -141.679812 0.1998 BFGS: 118 16:44:43 -141.693384 0.2098 BFGS: 119 16:44:44 -141.709055 0.2233 BFGS: 120 16:44:44 -141.726172 0.2500 BFGS: 121 16:44:45 -141.742551 0.2269 BFGS: 122 16:44:46 -141.761626 0.2645 BFGS: 123 16:44:47 -141.780045 0.3128 BFGS: 124 16:44:48 -141.794874 0.2758 BFGS: 125 16:44:48 -141.810365 0.2304 BFGS: 126 16:44:49 -141.822018 0.2410 BFGS: 127 16:44:51 -141.832800 0.2289 BFGS: 128 16:44:53 -141.841904 0.2038 BFGS: 129 16:44:55 -141.851341 0.1683 BFGS: 130 16:44:55 -141.861090 0.1235 BFGS: 131 16:44:56 -141.869288 0.1208 BFGS: 132 16:44:57 -141.878925 0.1407 BFGS: 133 16:44:57 -141.886544 0.1481 BFGS: 134 16:44:58 -141.895867 0.1529 BFGS: 135 16:44:59 -141.905880 0.1857 BFGS: 136 16:45:01 -141.912185 0.1637 BFGS: 137 16:45:02 -141.917014 0.1371 BFGS: 138 16:45:04 -141.921466 0.1008 BFGS: 139 16:45:05 -141.924946 0.1207 BFGS: 140 16:45:07 -141.930743 0.1337 BFGS: 141 16:45:09 -141.934363 0.1180 BFGS: 142 16:45:11 -141.937364 0.0979 BFGS: 143 16:45:13 -141.941919 0.0765 BFGS: 144 16:45:15 -141.945399 0.0685 BFGS: 145 16:45:16 -141.950858 0.1038 BFGS: 146 16:45:17 -141.954417 0.1229 BFGS: 147 16:45:19 -141.957400 0.1085 BFGS: 148 16:45:19 -141.959360 0.0686 BFGS: 149 16:45:20 -141.959541 0.0768 BFGS: 150 16:45:21 -141.961245 0.0751 BFGS: 151 16:45:22 -141.963997 0.0761 BFGS: 152 16:45:22 -141.968813 0.0877 BFGS: 153 16:45:24 -141.971802 0.0879 BFGS: 154 16:45:25 -141.976216 0.0807 BFGS: 155 16:45:26 -141.980040 0.1012 BFGS: 156 16:45:27 -141.982819 0.1331 BFGS: 157 16:45:29 -141.985104 0.0933 BFGS: 158 16:45:30 -141.987168 0.0834 BFGS: 159 16:45:32 -141.988939 0.0796 BFGS: 160 16:45:34 -141.990574 0.0678 BFGS: 161 16:45:34 -141.992752 0.0689 BFGS: 162 16:45:37 -141.994638 0.0985 BFGS: 163 16:45:37 -141.998347 0.1142 BFGS: 164 16:45:40 -142.001270 0.1188 BFGS: 165 16:45:41 -142.004368 0.1144 BFGS: 166 16:45:42 -142.008421 0.1028 BFGS: 167 16:45:44 -142.012134 0.1128 BFGS: 168 16:45:44 -142.015160 0.1206 BFGS: 169 16:45:45 -142.018813 0.1204 BFGS: 170 16:45:47 -142.021342 0.1139 BFGS: 171 16:45:48 -142.025532 0.1114 BFGS: 172 16:45:48 -142.029387 0.1109 BFGS: 173 16:45:50 -142.033153 0.1089 BFGS: 174 16:45:51 -142.036221 0.1073 BFGS: 175 16:45:52 -142.039362 0.1076 BFGS: 176 16:45:53 -142.041668 0.1049 BFGS: 177 16:45:54 -142.043862 0.1004 BFGS: 178 16:45:56 -142.047282 0.0928 BFGS: 179 16:45:57 -142.050776 0.1090 BFGS: 180 16:45:59 -142.054250 0.1202 BFGS: 181 16:46:01 -142.057401 0.1211 BFGS: 182 16:46:02 -142.060651 0.1114 BFGS: 183 16:46:03 -142.063020 0.0857 BFGS: 184 16:46:04 -142.066624 0.1039 BFGS: 185 16:46:07 -142.070814 0.1184 BFGS: 186 16:46:08 -142.073895 0.1139 BFGS: 187 16:46:09 -142.077624 0.0995 BFGS: 188 16:46:10 -142.081675 0.0982 BFGS: 189 16:46:11 -142.084690 0.0881 BFGS: 190 16:46:12 -142.087568 0.0800 BFGS: 191 16:46:14 -142.090175 0.0630 BFGS: 192 16:46:15 -142.091440 0.0571 BFGS: 193 16:46:17 -142.093035 0.0448 BFGS: 194 16:46:18 -142.094250 0.0350 BFGS: 195 16:46:20 -142.095067 0.0436 BFGS: 196 16:46:21 -142.096104 0.0587 BFGS: 197 16:46:23 -142.098998 0.0762 BFGS: 198 16:46:23 -142.101553 0.0802 BFGS: 199 16:46:24 -142.103157 0.0582 BFGS: 200 16:46:25 -142.103930 0.0473 BFGS: 201 16:46:26 -142.104151 0.0359 BFGS: 202 16:46:28 -142.104452 0.0493 BFGS: 203 16:46:29 -142.104405 0.0450 BFGS: 204 16:46:29 -142.104319 0.0260 BFGS: 205 16:46:31 -142.105048 0.0605 BFGS: 206 16:46:32 -142.104949 0.0339 BFGS: 207 16:46:32 -142.105327 0.0384 BFGS: 208 16:46:33 -142.106362 0.0424 BFGS: 209 16:46:33 -142.106912 0.0324 BFGS: 210 16:46:34 -142.107360 0.0349 BFGS: 211 16:46:34 -142.107626 0.0305 BFGS: 212 16:46:35 -142.107809 0.0255 BFGS: 213 16:46:36 -142.107866 0.0172 BFGS: 214 16:46:37 -142.108047 0.0131 BFGS: 215 16:46:38 -142.108088 0.0137 BFGS: 216 16:46:39 -142.108039 0.0121 BFGS: 217 16:46:41 -142.108217 0.0157 BFGS: 218 16:46:42 -142.108535 0.0190 BFGS: 219 16:46:44 -142.108734 0.0226 BFGS: 220 16:46:44 -142.108913 0.0164 BFGS: 221 16:46:45 -142.109077 0.0124 BFGS: 222 16:46:46 -142.109145 0.0102 BFGS: 223 16:46:47 -142.109182 0.0094 BFGS: 224 16:46:49 -142.109204 0.0082 BFGS: 225 16:46:50 -142.109232 0.0067 BFGS: 226 16:46:51 -142.109264 0.0088 BFGS: 227 16:46:52 -142.109307 0.0109 BFGS: 228 16:46:53 -142.109361 0.0126 BFGS: 229 16:46:55 -142.109433 0.0186 BFGS: 230 16:46:55 -142.109517 0.0188 BFGS: 231 16:46:56 -142.108944 0.0165 BFGS: 232 16:46:58 -142.108992 0.0158 BFGS: 233 16:47:00 -142.109042 0.0113 BFGS: 234 16:47:02 -142.109078 0.0086 BFGS: 235 16:47:02 -142.109117 0.0078 BFGS: 236 16:47:03 -142.109152 0.0067 BFGS: 237 16:47:04 -142.109185 0.0079 BFGS: 238 16:47:05 -142.109209 0.0095 BFGS: 239 16:47:06 -142.109224 0.0102 BFGS: 240 16:47:07 -142.109233 0.0094 BFGS: 241 16:47:09 -142.109242 0.0105 BFGS: 242 16:47:10 -142.109265 0.0095 BFGS: 243 16:47:11 -142.109655 0.0164 BFGS: 244 16:47:11 -142.109936 0.0167 BFGS: 245 16:47:12 -142.110052 0.0105 BFGS: 246 16:47:14 -142.110079 0.0070 BFGS: 247 16:47:15 -142.110107 0.0088 BFGS: 248 16:47:17 -142.110137 0.0110 BFGS: 249 16:47:18 -142.109851 0.0156 BFGS: 250 16:47:19 -142.110171 0.0189 BFGS: 251 16:47:20 -142.110547 0.0152 BFGS: 252 16:47:20 -142.110582 0.0142 BFGS: 253 16:47:22 -142.110624 0.0130 BFGS: 254 16:47:23 -142.110676 0.0090 BFGS: 255 16:47:23 -142.110776 0.0089 BFGS: 256 16:47:24 -142.110733 0.0100 BFGS: 257 16:47:25 -142.110767 0.0119 BFGS: 258 16:47:25 -142.110803 0.0107 BFGS: 259 16:47:26 -142.110951 0.0116 BFGS: 260 16:47:27 -142.111059 0.0133 BFGS: 261 16:47:30 -142.111390 0.0155 BFGS: 262 16:47:31 -142.111524 0.0182 BFGS: 263 16:47:32 -142.111184 0.0214 BFGS: 264 16:47:33 -142.111326 0.0211 BFGS: 265 16:47:34 -142.110793 0.0117 BFGS: 266 16:47:34 -142.110820 0.0090 BFGS: 267 16:47:35 -142.110820 0.0104 BFGS: 268 16:47:35 -142.110837 0.0095 BFGS: 269 16:47:36 -142.110881 0.0079 BFGS: 270 16:47:37 -142.110918 0.0091 BFGS: 271 16:47:39 -142.110555 0.0131 BFGS: 272 16:47:40 -142.110654 0.0117 BFGS: 273 16:47:41 -142.110741 0.0057 BFGS: 274 16:47:42 -142.111222 0.0052 BFGS: 275 16:47:43 -142.111220 0.0049 BFGS: 276 16:47:44 -142.111219 0.0046 BFGS: 277 16:47:45 -142.111221 0.0042 BFGS: 278 16:47:46 -142.111229 0.0073 BFGS: 279 16:47:48 -142.111249 0.0101 BFGS: 280 16:47:49 -142.110590 0.0090 BFGS: 281 16:47:51 -142.110237 0.0050 BFGS: 282 16:47:52 -142.110246 0.0030 BFGS: 283 16:47:53 -142.110250 0.0025 BFGS: 284 16:47:55 -142.110250 0.0023 BFGS: 285 16:47:57 -142.110251 0.0022 BFGS: 286 16:47:59 -142.110252 0.0023 BFGS: 287 16:48:00 -142.110256 0.0036 BFGS: 288 16:48:01 -142.110261 0.0039 BFGS: 289 16:48:03 -142.110268 0.0026 BFGS: 290 16:48:04 -142.110272 0.0020 BFGS: 291 16:48:05 -142.110275 0.0020 BFGS: 292 16:48:06 -142.110276 0.0020 BFGS: 293 16:48:08 -142.110277 0.0020 BFGS: 294 16:48:09 -142.110280 0.0020 BFGS: 295 16:48:10 -142.110284 0.0021 BFGS: 296 16:48:11 -142.110291 0.0029 BFGS: 297 16:48:13 -142.110300 0.0032 BFGS: 298 16:48:14 -142.110306 0.0023 BFGS: 299 16:48:15 -142.110308 0.0015 BFGS: 300 16:48:16 -142.110307 0.0015 BFGS: 301 16:48:18 -142.110307 0.0015 BFGS: 302 16:48:19 -142.110307 0.0015 BFGS: 303 16:48:19 -142.110307 0.0020 BFGS: 304 16:48:20 -142.110310 0.0032 BFGS: 305 16:48:21 -142.110315 0.0042 BFGS: 306 16:48:22 -142.110326 0.0042 BFGS: 307 16:48:23 -142.110335 0.0044 BFGS: 308 16:48:24 -142.110568 0.0022 BFGS: 309 16:48:25 -142.110788 0.0014 BFGS: 310 16:48:25 -142.110790 0.0011 BFGS: 311 16:48:26 -142.110791 0.0028 BFGS: 312 16:48:28 -142.110791 0.0027 BFGS: 313 16:48:30 -142.110568 0.0020 BFGS: 314 16:48:31 -142.110789 0.0017 BFGS: 315 16:48:32 -142.110796 0.0026 BFGS: 316 16:48:33 -142.110796 0.0013 BFGS: 317 16:48:34 -142.110798 0.0010 BFGS: 318 16:48:35 -142.110730 0.0007 BFGS: 319 16:48:36 -142.110730 0.0007 BFGS: 320 16:48:37 -142.110730 0.0006 BFGS: 321 16:48:38 -142.110731 0.0005 BFGS: 322 16:48:39 -142.110732 0.0006 BFGS: 323 16:48:40 -142.110734 0.0024 BFGS: 324 16:48:41 -142.110733 0.0005 BFGS: 325 16:48:42 -142.110734 0.0004 BFGS: 326 16:48:43 -142.110732 0.0004 BFGS: 327 16:48:44 -142.110732 0.0004 BFGS: 328 16:48:45 -142.110732 0.0003 BFGS: 329 16:48:47 -142.110732 0.0002 BFGS: 330 16:48:48 -142.110944 0.0003 BFGS: 331 16:48:49 -142.111129 0.0025 BFGS: 332 16:48:51 -142.110944 0.0004 BFGS: 333 16:48:52 -142.110944 0.0003 BFGS: 334 16:48:53 -142.111013 0.0003 BFGS: 335 16:48:55 -142.111135 0.0003 BFGS: 336 16:48:56 -142.111134 0.0012 BFGS: 337 16:48:57 -142.111135 0.0002 BFGS: 338 16:48:57 -142.111135 0.0002 BFGS: 339 16:48:59 -142.111136 0.0001 BFGS: 340 16:48:59 -142.111136 0.0001 BFGS: 341 16:49:00 -142.111136 0.0001 BFGS: 342 16:49:01 -142.111135 0.0001 BFGS: 343 16:49:02 -142.111136 0.0001 BFGS: 344 16:49:03 -142.111136 0.0001 BFGS: 345 16:49:03 -142.111136 0.0000 BFGS: 346 16:49:04 -142.111136 0.0000 BFGS: 347 16:49:05 -142.111136 0.0000 BFGS: 348 16:49:06 -142.111136 0.0000 BFGS: 349 16:49:07 -142.111136 0.0000 BFGS: 350 16:49:07 -142.111136 0.0000 BFGS: 351 16:49:08 -142.111136 0.0000 BFGS: 352 16:49:09 -142.111136 0.0000 BFGS: 353 16:49:10 -142.111136 0.0000 BFGS: 354 16:49:10 -142.111136 0.0000 BFGS: 355 16:49:11 -142.111136 0.0000 BFGS: 356 16:49:13 -142.111136 0.0000 BFGS: 357 16:49:14 -142.111136 0.0000 BFGS: 358 16:49:15 -142.111136 0.0000 BFGS: 359 16:49:16 -142.111136 0.0000 BFGS: 360 16:49:17 -142.111136 0.0000 BFGS: 361 16:49:19 -142.111136 0.0000 BFGS: 362 16:49:19 -142.111136 0.0000 BFGS: 363 16:49:20 -142.111136 0.0000 BFGS: 364 16:49:20 -142.111136 0.0000 BFGS: 365 16:49:21 -142.111136 0.0000 BFGS: 366 16:49:21 -142.111136 0.0000 BFGS: 367 16:49:22 -142.111136 0.0000 BFGS: 368 16:49:23 -142.111136 0.0000 BFGS: 369 16:49:24 -142.111136 0.0000 BFGS: 370 16:49:25 -142.111136 0.0000 BFGS: 371 16:49:26 -142.111136 0.0000 BFGS: 372 16:49:27 -142.111136 0.0000 BFGS: 373 16:49:28 -142.111136 0.0000 BFGS: 374 16:49:29 -142.111136 0.0000 BFGS: 375 16:49:30 -142.111136 0.0000 BFGS: 376 16:49:32 -142.111136 0.0000 BFGS: 377 16:49:33 -142.111136 0.0000 BFGS: 378 16:49:34 -142.111136 0.0000 BFGS: 379 16:49:35 -142.111136 0.0000 BFGS: 380 16:49:36 -142.111136 0.0000 BFGS: 381 16:49:38 -142.111136 0.0000 BFGS: 382 16:49:39 -142.111136 0.0000 BFGS: 383 16:49:40 -142.111136 0.0000 BFGS: 384 16:49:41 -142.111136 0.0000 BFGS: 385 16:49:42 -142.111136 0.0000 BFGS: 386 16:49:43 -142.111136 0.0000 BFGS: 387 16:49:44 -142.111136 0.0000 BFGS: 388 16:49:45 -142.111136 0.0000 BFGS: 389 16:49:46 -142.111136 0.0000 BFGS: 390 16:49:47 -142.111136 0.0000 BFGS: 391 16:49:48 -142.111136 0.0000 BFGS: 392 16:49:49 -142.111136 0.0000 BFGS: 393 16:49:50 -142.111136 0.0000 BFGS: 394 16:49:50 -142.111136 0.0000 BFGS: 395 16:49:51 -142.111136 0.0000 BFGS: 396 16:49:52 -142.111136 0.0000 BFGS: 397 16:49:52 -142.111136 0.0000 BFGS: 398 16:49:54 -142.111136 0.0000 BFGS: 399 16:49:55 -142.111136 0.0000 BFGS: 400 16:49:56 -142.111136 0.0000 BFGS: 401 16:49:58 -142.111136 0.0000 BFGS: 402 16:49:59 -142.111136 0.0000 BFGS: 403 16:50:00 -142.111136 0.0000 BFGS: 404 16:50:00 -142.111136 0.0000 BFGS: 405 16:50:01 -142.111136 0.0000 BFGS: 406 16:50:02 -142.111136 0.0000 BFGS: 407 16:50:03 -142.111136 0.0000 BFGS: 408 16:50:03 -142.111136 0.0000 BFGS: 409 16:50:04 -142.111136 0.0000 BFGS: 410 16:50:05 -142.111136 0.0000 BFGS: 411 16:50:06 -142.111136 0.0000 BFGS: 412 16:50:07 -142.111136 0.0000 BFGS: 413 16:50:08 -142.111136 0.0000 BFGS: 414 16:50:08 -142.111136 0.0000 BFGS: 415 16:50:09 -142.111136 0.0000 BFGS: 416 16:50:11 -142.111136 0.0000 BFGS: 417 16:50:12 -142.111136 0.0000 BFGS: 418 16:50:12 -142.111136 0.0000 BFGS: 419 16:50:14 -142.111136 0.0000 BFGS: 420 16:50:15 -142.111136 0.0000 BFGS: 421 16:50:15 -142.111136 0.0000 BFGS: 422 16:50:16 -142.111136 0.0000 BFGS: 423 16:50:17 -142.111136 0.0000 BFGS: 424 16:50:19 -142.111136 0.0000 BFGS: 425 16:50:20 -142.111136 0.0000 BFGS: 426 16:50:21 -142.111136 0.0000 BFGS: 427 16:50:22 -142.111136 0.0000 BFGS: 428 16:50:23 -142.111136 0.0000 BFGS: 429 16:50:24 -142.111136 0.0000 BFGS: 430 16:50:25 -142.111136 0.0000 BFGS: 431 16:50:26 -142.111136 0.0000 BFGS: 432 16:50:27 -142.111136 0.0000 BFGS: 433 16:50:28 -142.111136 0.0000 BFGS: 434 16:50:29 -142.111136 0.0000 BFGS: 435 16:50:29 -142.111136 0.0000 BFGS: 436 16:50:30 -142.111136 0.0000 BFGS: 437 16:50:31 -142.111136 0.0000 BFGS: 438 16:50:31 -142.111136 0.0000 BFGS: 439 16:50:32 -142.111136 0.0000 BFGS: 440 16:50:33 -142.111136 0.0000 BFGS: 441 16:50:34 -142.111136 0.0000 BFGS: 442 16:50:34 -142.111136 0.0000 BFGS: 443 16:50:35 -142.111136 0.0000 BFGS: 444 16:50:36 -142.111136 0.0000 BFGS: 445 16:50:37 -142.111136 0.0000 BFGS: 446 16:50:38 -142.111136 0.0000 BFGS: 447 16:50:39 -142.111136 0.0000 BFGS: 448 16:50:40 -142.111136 0.0000 BFGS: 449 16:50:41 -142.111136 0.0000 BFGS: 450 16:50:41 -142.111136 0.0000 BFGS: 451 16:50:43 -142.111136 0.0000 BFGS: 452 16:50:44 -142.111136 0.0000 BFGS: 453 16:50:46 -142.111136 0.0000 BFGS: 454 16:50:47 -142.111136 0.0000 BFGS: 455 16:50:47 -142.111136 0.0000 BFGS: 456 16:50:49 -142.111136 0.0000 BFGS: 457 16:50:50 -142.111136 0.0000 BFGS: 458 16:50:51 -142.111136 0.0000 BFGS: 459 16:50:52 -142.111136 0.0000 BFGS: 460 16:50:53 -142.111136 0.0000 BFGS: 461 16:50:54 -142.111136 0.0000 BFGS: 462 16:50:55 -142.111136 0.0000 BFGS: 463 16:50:55 -142.111136 0.0000 BFGS: 464 16:50:56 -142.111136 0.0000 BFGS: 465 16:50:57 -142.111136 0.0000 BFGS: 466 16:50:58 -142.111136 0.0000 BFGS: 467 16:50:59 -142.111136 0.0000 BFGS: 468 16:50:59 -142.111136 0.0000 BFGS: 469 16:51:01 -142.111136 0.0000 BFGS: 470 16:51:02 -142.111136 0.0000 BFGS: 471 16:51:02 -142.111136 0.0000 BFGS: 472 16:51:04 -142.111136 0.0000 BFGS: 473 16:51:05 -142.111136 0.0000 BFGS: 474 16:51:06 -142.111136 0.0000 BFGS: 475 16:51:07 -142.111136 0.0000 BFGS: 476 16:51:08 -142.111136 0.0000 BFGS: 477 16:51:09 -142.111136 0.0000 BFGS: 478 16:51:11 -142.111136 0.0000 BFGS: 479 16:51:12 -142.111136 0.0000 BFGS: 480 16:51:12 -142.111136 0.0000 BFGS: 481 16:51:14 -142.111136 0.0000 BFGS: 482 16:51:15 -142.111136 0.0000 BFGS: 483 16:51:16 -142.111136 0.0000 BFGS: 484 16:51:17 -142.111136 0.0000 BFGS: 485 16:51:18 -142.111136 0.0000 BFGS: 486 16:51:19 -142.111136 0.0000 BFGS: 487 16:51:20 -142.111136 0.0000 BFGS: 488 16:51:21 -142.111136 0.0000 BFGS: 489 16:51:22 -142.111136 0.0000 BFGS: 490 16:51:22 -142.111136 0.0000 BFGS: 491 16:51:23 -142.111136 0.0000 BFGS: 492 16:51:24 -142.111136 0.0000 BFGS: 493 16:51:24 -142.111136 0.0000 BFGS: 494 16:51:25 -142.111136 0.0000 BFGS: 495 16:51:26 -142.111136 0.0000 BFGS: 496 16:51:26 -142.111136 0.0000 BFGS: 497 16:51:27 -142.111136 0.0000 BFGS: 498 16:51:29 -142.111136 0.0000 BFGS: 499 16:51:29 -142.111136 0.0000 BFGS: 500 16:51:31 -142.111136 0.0000 BFGS: 501 16:51:32 -142.111136 0.0000 BFGS: 502 16:51:33 -142.111136 0.0000 BFGS: 503 16:51:34 -142.111136 0.0000 BFGS: 504 16:51:34 -142.111136 0.0000 BFGS: 505 16:51:35 -142.111136 0.0000 BFGS: 506 16:51:35 -142.111136 0.0000 BFGS: 507 16:51:36 -142.111136 0.0000 BFGS: 508 16:51:37 -142.111136 0.0000 BFGS: 509 16:51:38 -142.111136 0.0000 BFGS: 510 16:51:39 -142.111136 0.0000 BFGS: 511 16:51:40 -142.111136 0.0000 BFGS: 512 16:51:41 -142.111136 0.0000 BFGS: 513 16:51:42 -142.111136 0.0000 BFGS: 514 16:51:42 -142.111136 0.0000 Minimization converged after 514 steps. Maximum force component: 9.87482922144732e-09 eV/Angstrom Maximum stress component: 2.3117348601565214e-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 = [[0.2970424 0.04132993 0.9178768 ] [0.7029576 0.54132993 0.0821232 ] [0.97020673 0.33925851 0.23200725] [0.02979327 0.83925851 0.76799275] [0.93102481 0.08157089 0.02963285] [0.06897519 0.58157089 0.97036715] [0.15596592 0.88818479 0.18985123] [0.84403408 0.38818479 0.81014877] [0.20144839 0.71175124 0.42325664] [0.79855161 0.21175124 0.57674336] [0.58509735 0.85398408 0.50105721] [0.41490265 0.35398408 0.49894279] [0.46909502 0.90675469 0.27621327] [0.53090498 0.40675469 0.72378673] [0.585422 0.06660065 0.02828971] [0.414578 0.56660065 0.97171029] [0.68097056 0.87493526 0.81799151] [0.31902944 0.37493526 0.18200849] [0.83696188 0.86211196 0.3107295 ] [0.16303812 0.36211196 0.6892705 ] [0.9136334 0.67222892 0.52810701] [0.0863666 0.17222892 0.47189299] [0.34939737 0.88313642 0.67863026] [0.65060263 0.38313642 0.32136974] [0.25119706 0.98974199 0.77287185] [0.74880294 0.48974199 0.22712815] [0.90447037 0.8925986 0.44755024] [0.09552963 0.3925986 0.55244976] [0.59747628 0.84842859 0.94604647] [0.40252372 0.34842859 0.05395353] [0.53569455 0.02345699 0.39496111] [0.46430545 0.52345699 0.60503889] [0.24858809 0.75496545 0.27643045] [0.75141191 0.25496545 0.72356955] [0.02992326 0.22243641 0.10646825] [0.97007674 0.72243641 0.89353175]] cellpar = Cell([[7.039240717602726, 1.5544043929703899e-18, 0.0016645023487413594], [1.2466860884404508e-18, 3.902929756177613, 4.01733801183312e-17], [0.09001241255162906, 8.828014204329024e-17, 6.434617208115961]]) forces = [[ 1.72308952e-09 2.49263725e-09 -4.43119654e-09] [-1.72308952e-09 2.49263725e-09 4.43119654e-09] [-2.23636805e-09 -4.97659363e-09 4.57626034e-10] [ 2.23636805e-09 -4.97659363e-09 -4.57626034e-10] [ 2.08843411e-09 3.61112251e-10 -7.37420801e-09] [-2.08843411e-09 3.61112251e-10 7.37420801e-09] [ 3.67680735e-09 -1.06748895e-09 5.85122993e-11] [-3.67680735e-09 -1.06748895e-09 -5.85122993e-11] [-4.68151292e-09 1.74148535e-09 3.62167661e-09] [ 4.68151292e-09 1.74148535e-09 -3.62167661e-09] [ 2.81362949e-09 5.77178808e-10 -5.22378295e-10] [-2.81362949e-09 5.77178808e-10 5.22378295e-10] [-1.35167788e-09 -1.14064428e-09 2.33348612e-09] [ 1.35167788e-09 -1.14064428e-09 -2.33348612e-09] [-3.04275875e-10 1.88988404e-09 -2.70241905e-09] [ 3.04275875e-10 1.88988404e-09 2.70241905e-09] [-9.87482922e-09 -1.08450717e-09 -6.51888978e-09] [ 9.87482922e-09 -1.08450717e-09 6.51888978e-09] [-2.23644713e-09 3.82750470e-10 -2.65099105e-09] [ 2.23644713e-09 3.82750470e-10 2.65099105e-09] [ 1.05276943e-09 3.04435094e-09 -2.87601186e-09] [-1.05276943e-09 3.04435094e-09 2.87601186e-09] [ 2.22642009e-09 -4.42289892e-10 -1.79360033e-09] [-2.22642009e-09 -4.42289892e-10 1.79360033e-09] [ 2.70342698e-09 -4.20169248e-10 -2.12293674e-09] [-2.70342698e-09 -4.20169248e-10 2.12293674e-09] [ 1.78318294e-09 1.85717777e-09 -6.74113576e-09] [-1.78318294e-09 1.85717777e-09 6.74113576e-09] [-1.53558711e-09 4.57469691e-10 3.37675647e-10] [ 1.53558711e-09 4.57469691e-10 -3.37675647e-10] [-3.42956719e-09 -8.16839667e-10 2.00511997e-09] [ 3.42956719e-09 -8.16839667e-10 -2.00511997e-09] [-1.46288227e-09 -8.27671595e-10 4.19979903e-09] [ 1.46288227e-09 -8.27671595e-10 -4.19979903e-09] [ 1.90515084e-09 -2.02785068e-09 -1.01939526e-09] [-1.90515084e-09 -2.02785068e-09 1.01939526e-09]] stress = [-2.31173486e-10 -1.44420128e-11 -4.29707724e-11 -3.19607877e-29 1.00350155e-10 7.22292244e-29] energy per atom = -3.9118376877839247 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0