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 14:00:28 -137.438114 1.033793 BFGS: 1 14:00:28 -137.642598 0.650332 BFGS: 2 14:00:29 -137.911534 0.426792 BFGS: 3 14:00:29 -137.979286 0.383233 BFGS: 4 14:00:29 -138.018868 0.452866 BFGS: 5 14:00:29 -138.051029 0.502575 BFGS: 6 14:00:30 -138.110385 0.601431 BFGS: 7 14:00:30 -138.178500 0.881599 BFGS: 8 14:00:30 -138.255385 0.766036 BFGS: 9 14:00:31 -138.346809 0.767856 BFGS: 10 14:00:31 -138.431022 0.591856 BFGS: 11 14:00:31 -138.493703 0.523791 BFGS: 12 14:00:32 -138.551309 0.500637 BFGS: 13 14:00:32 -138.601003 0.523848 BFGS: 14 14:00:33 -138.652040 0.533344 BFGS: 15 14:00:33 -138.699982 0.575638 BFGS: 16 14:00:34 -138.750818 0.603259 BFGS: 17 14:00:35 -138.799887 0.625333 BFGS: 18 14:00:36 -138.848702 0.636598 BFGS: 19 14:00:37 -138.896196 0.641876 BFGS: 20 14:00:37 -138.944726 0.639524 BFGS: 21 14:00:38 -138.990692 0.632133 BFGS: 22 14:00:39 -139.036912 0.619147 BFGS: 23 14:00:40 -139.064488 0.603303 BFGS: 24 14:00:40 -139.106950 0.585413 BFGS: 25 14:00:41 -139.149861 0.564649 BFGS: 26 14:00:41 -139.190621 0.542804 BFGS: 27 14:00:42 -139.232822 0.518640 BFGS: 28 14:00:42 -139.273898 0.493905 BFGS: 29 14:00:43 -139.314592 0.494143 BFGS: 30 14:00:43 -139.354186 0.493550 BFGS: 31 14:00:44 -139.393744 0.492157 BFGS: 32 14:00:45 -139.433679 0.489984 BFGS: 33 14:00:45 -139.471491 0.486990 BFGS: 34 14:00:46 -139.509388 0.483260 BFGS: 35 14:00:47 -139.546122 0.478215 BFGS: 36 14:00:47 -139.582701 0.471778 BFGS: 37 14:00:48 -139.617904 0.463753 BFGS: 38 14:00:49 -139.670957 0.453683 BFGS: 39 14:00:49 -139.708139 0.444688 BFGS: 40 14:00:50 -139.742658 0.432580 BFGS: 41 14:00:51 -139.777308 0.431919 BFGS: 42 14:00:51 -139.812258 0.433874 BFGS: 43 14:00:52 -139.847095 0.448202 BFGS: 44 14:00:53 -139.882617 0.464002 BFGS: 45 14:00:53 -139.917963 0.480909 BFGS: 46 14:00:54 -139.953943 0.498455 BFGS: 47 14:00:55 -139.990676 0.515776 BFGS: 48 14:00:55 -140.026612 0.532575 BFGS: 49 14:00:56 -140.063570 0.548689 BFGS: 50 14:00:57 -140.100364 0.563626 BFGS: 51 14:00:58 -140.137134 0.577353 BFGS: 52 14:00:59 -140.174135 0.590704 BFGS: 53 14:00:59 -140.211359 0.603699 BFGS: 54 14:01:00 -140.250574 0.615777 BFGS: 55 14:01:00 -140.288504 0.626687 BFGS: 56 14:01:01 -140.327626 0.632276 BFGS: 57 14:01:01 -140.366815 0.625542 BFGS: 58 14:01:02 -140.403950 0.593089 BFGS: 59 14:01:02 -140.437928 0.516733 BFGS: 60 14:01:03 -140.468807 0.444797 BFGS: 61 14:01:04 -140.493769 0.400544 BFGS: 62 14:01:04 -140.517083 0.339238 BFGS: 63 14:01:05 -140.538603 0.322619 BFGS: 64 14:01:05 -140.565429 0.322671 BFGS: 65 14:01:06 -140.597434 0.288105 BFGS: 66 14:01:07 -140.633064 0.330514 BFGS: 67 14:01:07 -140.671057 0.460884 BFGS: 68 14:01:08 -140.714442 0.499815 BFGS: 69 14:01:08 -140.758280 0.468131 BFGS: 70 14:01:09 -140.802931 0.374336 BFGS: 71 14:01:09 -140.833455 0.315864 BFGS: 72 14:01:10 -140.855110 0.348835 BFGS: 73 14:01:10 -140.878644 0.378644 BFGS: 74 14:01:11 -140.904263 0.420497 BFGS: 75 14:01:11 -140.932347 0.405283 BFGS: 76 14:01:12 -140.960792 0.405838 BFGS: 77 14:01:13 -140.988778 0.371685 BFGS: 78 14:01:14 -141.014437 0.329328 BFGS: 79 14:01:14 -141.037497 0.265660 BFGS: 80 14:01:16 -141.057457 0.206704 BFGS: 81 14:01:16 -141.075684 0.202275 BFGS: 82 14:01:17 -141.090484 0.208063 BFGS: 83 14:01:18 -141.105192 0.234442 BFGS: 84 14:01:19 -141.117545 0.278368 BFGS: 85 14:01:20 -141.132099 0.284040 BFGS: 86 14:01:20 -141.145373 0.304618 BFGS: 87 14:01:21 -141.162453 0.297344 BFGS: 88 14:01:21 -141.178352 0.306355 BFGS: 89 14:01:22 -141.198512 0.275570 BFGS: 90 14:01:23 -141.216298 0.263426 BFGS: 91 14:01:23 -141.237220 0.261413 BFGS: 92 14:01:24 -141.255210 0.253141 BFGS: 93 14:01:25 -141.276549 0.245215 BFGS: 94 14:01:26 -141.294450 0.245310 BFGS: 95 14:01:27 -141.315169 0.238605 BFGS: 96 14:01:27 -141.335526 0.232736 BFGS: 97 14:01:28 -141.356416 0.225505 BFGS: 98 14:01:29 -141.376613 0.253604 BFGS: 99 14:01:29 -141.399683 0.293533 BFGS: 100 14:01:30 -141.417693 0.308126 BFGS: 101 14:01:30 -141.448487 0.308975 BFGS: 102 14:01:31 -141.482360 0.335182 BFGS: 103 14:01:31 -141.519260 0.335665 BFGS: 104 14:01:32 -141.542558 0.294097 BFGS: 105 14:01:33 -141.561618 0.238229 BFGS: 106 14:01:33 -141.573810 0.221736 BFGS: 107 14:01:33 -141.585203 0.213449 BFGS: 108 14:01:34 -141.596845 0.207079 BFGS: 109 14:01:35 -141.606286 0.195845 BFGS: 110 14:01:35 -141.615038 0.183029 BFGS: 111 14:01:35 -141.623343 0.169108 BFGS: 112 14:01:36 -141.634196 0.151954 BFGS: 113 14:01:36 -141.642928 0.157740 BFGS: 114 14:01:37 -141.652607 0.164702 BFGS: 115 14:01:37 -141.660498 0.181895 BFGS: 116 14:01:38 -141.671759 0.186165 BFGS: 117 14:01:38 -141.679812 0.199760 BFGS: 118 14:01:39 -141.693384 0.209826 BFGS: 119 14:01:39 -141.709055 0.223302 BFGS: 120 14:01:40 -141.726172 0.249959 BFGS: 121 14:01:40 -141.742551 0.226907 BFGS: 122 14:01:41 -141.761626 0.264503 BFGS: 123 14:01:41 -141.780045 0.312762 BFGS: 124 14:01:42 -141.794874 0.275824 BFGS: 125 14:01:42 -141.810365 0.230377 BFGS: 126 14:01:43 -141.822018 0.241028 BFGS: 127 14:01:43 -141.832800 0.228945 BFGS: 128 14:01:44 -141.841904 0.203773 BFGS: 129 14:01:44 -141.851341 0.168254 BFGS: 130 14:01:44 -141.861090 0.123457 BFGS: 131 14:01:45 -141.869288 0.120834 BFGS: 132 14:01:45 -141.878925 0.140735 BFGS: 133 14:01:46 -141.886544 0.148101 BFGS: 134 14:01:46 -141.895867 0.152850 BFGS: 135 14:01:47 -141.905880 0.185661 BFGS: 136 14:01:47 -141.912185 0.163737 BFGS: 137 14:01:48 -141.917014 0.137096 BFGS: 138 14:01:48 -141.921466 0.100752 BFGS: 139 14:01:49 -141.924946 0.120710 BFGS: 140 14:01:49 -141.930743 0.133695 BFGS: 141 14:01:50 -141.934363 0.118021 BFGS: 142 14:01:50 -141.937364 0.097914 BFGS: 143 14:01:51 -141.941919 0.076519 BFGS: 144 14:01:51 -141.945399 0.068473 BFGS: 145 14:01:52 -141.950858 0.103758 BFGS: 146 14:01:52 -141.954417 0.122891 BFGS: 147 14:01:53 -141.957400 0.108521 BFGS: 148 14:01:53 -141.959360 0.068613 BFGS: 149 14:01:54 -141.959541 0.076819 BFGS: 150 14:01:54 -141.961245 0.075087 BFGS: 151 14:01:54 -141.963997 0.076057 BFGS: 152 14:01:54 -141.968813 0.087678 BFGS: 153 14:01:55 -141.971802 0.087864 BFGS: 154 14:01:56 -141.976216 0.080728 BFGS: 155 14:01:56 -141.980040 0.101237 BFGS: 156 14:01:57 -141.982819 0.133112 BFGS: 157 14:01:57 -141.985104 0.093285 BFGS: 158 14:01:58 -141.987168 0.083423 BFGS: 159 14:01:58 -141.988939 0.079603 BFGS: 160 14:01:59 -141.990574 0.067806 BFGS: 161 14:01:59 -141.992752 0.068918 BFGS: 162 14:02:00 -141.994638 0.098485 BFGS: 163 14:02:00 -141.998347 0.114202 BFGS: 164 14:02:01 -142.001270 0.118830 BFGS: 165 14:02:01 -142.004368 0.114448 BFGS: 166 14:02:01 -142.008421 0.102774 BFGS: 167 14:02:02 -142.012134 0.112824 BFGS: 168 14:02:02 -142.015160 0.120559 BFGS: 169 14:02:02 -142.018813 0.120376 BFGS: 170 14:02:03 -142.021342 0.113874 BFGS: 171 14:02:03 -142.025532 0.111364 BFGS: 172 14:02:04 -142.029387 0.110854 BFGS: 173 14:02:04 -142.033153 0.108898 BFGS: 174 14:02:05 -142.036221 0.107323 BFGS: 175 14:02:05 -142.039362 0.107637 BFGS: 176 14:02:05 -142.041668 0.104949 BFGS: 177 14:02:06 -142.043862 0.100430 BFGS: 178 14:02:06 -142.047282 0.092794 BFGS: 179 14:02:06 -142.050776 0.108955 BFGS: 180 14:02:07 -142.054250 0.120184 BFGS: 181 14:02:07 -142.057401 0.121090 BFGS: 182 14:02:08 -142.060651 0.111379 BFGS: 183 14:02:08 -142.063020 0.085736 BFGS: 184 14:02:09 -142.066624 0.103931 BFGS: 185 14:02:09 -142.070814 0.118393 BFGS: 186 14:02:10 -142.073895 0.113916 BFGS: 187 14:02:10 -142.077624 0.099517 BFGS: 188 14:02:11 -142.081675 0.098211 BFGS: 189 14:02:11 -142.084690 0.088100 BFGS: 190 14:02:12 -142.087568 0.080036 BFGS: 191 14:02:12 -142.090175 0.062996 BFGS: 192 14:02:13 -142.091440 0.057095 BFGS: 193 14:02:13 -142.093035 0.044759 BFGS: 194 14:02:14 -142.094250 0.035024 BFGS: 195 14:02:14 -142.095067 0.043632 BFGS: 196 14:02:15 -142.096104 0.058724 BFGS: 197 14:02:15 -142.098998 0.076189 BFGS: 198 14:02:15 -142.101553 0.080166 BFGS: 199 14:02:16 -142.103157 0.058216 BFGS: 200 14:02:16 -142.103930 0.047336 BFGS: 201 14:02:17 -142.104151 0.035905 BFGS: 202 14:02:17 -142.104452 0.049255 BFGS: 203 14:02:17 -142.104405 0.044997 BFGS: 204 14:02:18 -142.104319 0.026029 BFGS: 205 14:02:18 -142.105048 0.060528 BFGS: 206 14:02:18 -142.104949 0.033932 BFGS: 207 14:02:19 -142.105327 0.038379 BFGS: 208 14:02:19 -142.106362 0.042400 BFGS: 209 14:02:20 -142.106912 0.032431 BFGS: 210 14:02:20 -142.107360 0.034908 BFGS: 211 14:02:20 -142.107626 0.030467 BFGS: 212 14:02:21 -142.107809 0.025454 BFGS: 213 14:02:21 -142.107866 0.017222 BFGS: 214 14:02:22 -142.108047 0.013141 BFGS: 215 14:02:22 -142.108088 0.013735 BFGS: 216 14:02:23 -142.108039 0.012150 BFGS: 217 14:02:23 -142.108217 0.015655 BFGS: 218 14:02:24 -142.108535 0.018973 BFGS: 219 14:02:24 -142.108734 0.022619 BFGS: 220 14:02:24 -142.108913 0.016397 BFGS: 221 14:02:25 -142.109077 0.012436 BFGS: 222 14:02:26 -142.109145 0.010192 BFGS: 223 14:02:26 -142.109182 0.009431 BFGS: 224 14:02:27 -142.109204 0.008197 BFGS: 225 14:02:27 -142.109232 0.006731 BFGS: 226 14:02:28 -142.109264 0.008814 BFGS: 227 14:02:28 -142.109307 0.010924 BFGS: 228 14:02:29 -142.109361 0.012585 BFGS: 229 14:02:29 -142.109433 0.018644 BFGS: 230 14:02:30 -142.109517 0.018813 BFGS: 231 14:02:31 -142.108944 0.016483 BFGS: 232 14:02:31 -142.108992 0.015774 BFGS: 233 14:02:32 -142.109042 0.011348 BFGS: 234 14:02:32 -142.109078 0.008612 BFGS: 235 14:02:32 -142.109117 0.007814 BFGS: 236 14:02:33 -142.109152 0.006721 BFGS: 237 14:02:33 -142.109185 0.007869 BFGS: 238 14:02:34 -142.109209 0.009542 BFGS: 239 14:02:34 -142.109224 0.010183 BFGS: 240 14:02:35 -142.109233 0.009356 BFGS: 241 14:02:35 -142.109242 0.010525 BFGS: 242 14:02:36 -142.109265 0.009526 BFGS: 243 14:02:36 -142.109655 0.016364 BFGS: 244 14:02:37 -142.109936 0.016710 BFGS: 245 14:02:37 -142.110052 0.010461 BFGS: 246 14:02:38 -142.110079 0.007022 BFGS: 247 14:02:38 -142.110107 0.008816 BFGS: 248 14:02:39 -142.110137 0.011044 BFGS: 249 14:02:39 -142.109851 0.015632 BFGS: 250 14:02:40 -142.110171 0.018913 BFGS: 251 14:02:40 -142.110547 0.015177 BFGS: 252 14:02:41 -142.110582 0.014198 BFGS: 253 14:02:41 -142.110624 0.013038 BFGS: 254 14:02:42 -142.110676 0.009021 BFGS: 255 14:02:42 -142.110776 0.008865 BFGS: 256 14:02:43 -142.110733 0.010023 BFGS: 257 14:02:43 -142.110767 0.011923 BFGS: 258 14:02:44 -142.110803 0.010658 BFGS: 259 14:02:44 -142.110951 0.011603 BFGS: 260 14:02:45 -142.111059 0.013255 BFGS: 261 14:02:45 -142.111390 0.015534 BFGS: 262 14:02:46 -142.111524 0.018205 BFGS: 263 14:02:46 -142.111184 0.021380 BFGS: 264 14:02:47 -142.111326 0.021107 BFGS: 265 14:02:47 -142.110793 0.011711 BFGS: 266 14:02:48 -142.110820 0.009043 BFGS: 267 14:02:48 -142.110820 0.010396 BFGS: 268 14:02:49 -142.110837 0.009452 BFGS: 269 14:02:49 -142.110881 0.007897 BFGS: 270 14:02:49 -142.110918 0.009053 BFGS: 271 14:02:49 -142.110555 0.013083 BFGS: 272 14:02:49 -142.110654 0.011696 BFGS: 273 14:02:49 -142.110741 0.005727 BFGS: 274 14:02:50 -142.111222 0.005193 BFGS: 275 14:02:50 -142.111220 0.004878 BFGS: 276 14:02:50 -142.111219 0.004617 BFGS: 277 14:02:50 -142.111221 0.004221 BFGS: 278 14:02:50 -142.111229 0.007312 BFGS: 279 14:02:50 -142.111249 0.010115 BFGS: 280 14:02:50 -142.110590 0.009050 BFGS: 281 14:02:51 -142.110237 0.004979 BFGS: 282 14:02:51 -142.110246 0.003019 BFGS: 283 14:02:51 -142.110250 0.002528 BFGS: 284 14:02:52 -142.110250 0.002311 BFGS: 285 14:02:52 -142.110251 0.002218 BFGS: 286 14:02:53 -142.110252 0.002259 BFGS: 287 14:02:53 -142.110256 0.003619 BFGS: 288 14:02:54 -142.110261 0.003878 BFGS: 289 14:02:54 -142.110268 0.002637 BFGS: 290 14:02:55 -142.110272 0.001951 BFGS: 291 14:02:55 -142.110275 0.001972 BFGS: 292 14:02:56 -142.110276 0.002001 BFGS: 293 14:02:56 -142.110277 0.002029 BFGS: 294 14:02:57 -142.110280 0.002048 BFGS: 295 14:02:57 -142.110284 0.002077 BFGS: 296 14:02:58 -142.110291 0.002896 BFGS: 297 14:02:58 -142.110300 0.003197 BFGS: 298 14:02:58 -142.110306 0.002293 BFGS: 299 14:02:58 -142.110308 0.001502 BFGS: 300 14:02:59 -142.110307 0.001507 BFGS: 301 14:02:59 -142.110307 0.001516 BFGS: 302 14:03:00 -142.110307 0.001526 BFGS: 303 14:03:00 -142.110307 0.002043 BFGS: 304 14:03:00 -142.110310 0.003197 BFGS: 305 14:03:01 -142.110315 0.004199 BFGS: 306 14:03:01 -142.110326 0.004209 BFGS: 307 14:03:02 -142.110335 0.004445 BFGS: 308 14:03:03 -142.110568 0.002171 BFGS: 309 14:03:03 -142.110788 0.001429 BFGS: 310 14:03:03 -142.110790 0.001139 BFGS: 311 14:03:04 -142.110791 0.002761 BFGS: 312 14:03:04 -142.110791 0.002655 BFGS: 313 14:03:05 -142.110568 0.001988 BFGS: 314 14:03:05 -142.110789 0.001727 BFGS: 315 14:03:06 -142.110796 0.002598 BFGS: 316 14:03:06 -142.110796 0.001275 BFGS: 317 14:03:07 -142.110798 0.001017 BFGS: 318 14:03:07 -142.110730 0.000671 BFGS: 319 14:03:08 -142.110730 0.000652 BFGS: 320 14:03:08 -142.110730 0.000605 BFGS: 321 14:03:09 -142.110731 0.000516 BFGS: 322 14:03:09 -142.110732 0.000648 BFGS: 323 14:03:10 -142.110734 0.002443 BFGS: 324 14:03:10 -142.110733 0.000499 BFGS: 325 14:03:11 -142.110734 0.000432 BFGS: 326 14:03:11 -142.110732 0.000359 BFGS: 327 14:03:12 -142.110732 0.000365 BFGS: 328 14:03:12 -142.110732 0.000271 BFGS: 329 14:03:13 -142.110732 0.000213 BFGS: 330 14:03:13 -142.110944 0.000280 BFGS: 331 14:03:14 -142.111129 0.002541 BFGS: 332 14:03:14 -142.110944 0.000354 BFGS: 333 14:03:15 -142.110944 0.000260 BFGS: 334 14:03:15 -142.111013 0.000279 BFGS: 335 14:03:16 -142.111135 0.000324 BFGS: 336 14:03:16 -142.111134 0.001232 BFGS: 337 14:03:17 -142.111135 0.000235 BFGS: 338 14:03:17 -142.111135 0.000173 BFGS: 339 14:03:17 -142.111136 0.000094 BFGS: 340 14:03:18 -142.111136 0.000119 BFGS: 341 14:03:18 -142.111136 0.000135 BFGS: 342 14:03:19 -142.111135 0.000123 BFGS: 343 14:03:19 -142.111136 0.000087 BFGS: 344 14:03:20 -142.111136 0.000078 BFGS: 345 14:03:20 -142.111136 0.000038 BFGS: 346 14:03:21 -142.111136 0.000028 BFGS: 347 14:03:21 -142.111136 0.000024 BFGS: 348 14:03:22 -142.111136 0.000030 BFGS: 349 14:03:22 -142.111136 0.000038 BFGS: 350 14:03:23 -142.111136 0.000040 BFGS: 351 14:03:23 -142.111136 0.000043 BFGS: 352 14:03:24 -142.111136 0.000032 BFGS: 353 14:03:24 -142.111136 0.000018 BFGS: 354 14:03:25 -142.111136 0.000008 BFGS: 355 14:03:25 -142.111136 0.000004 BFGS: 356 14:03:26 -142.111136 0.000002 BFGS: 357 14:03:26 -142.111136 0.000002 BFGS: 358 14:03:27 -142.111136 0.000002 BFGS: 359 14:03:27 -142.111136 0.000002 BFGS: 360 14:03:28 -142.111136 0.000003 BFGS: 361 14:03:28 -142.111136 0.000003 BFGS: 362 14:03:29 -142.111136 0.000002 BFGS: 363 14:03:29 -142.111136 0.000001 BFGS: 364 14:03:30 -142.111136 0.000000 BFGS: 365 14:03:30 -142.111136 0.000000 BFGS: 366 14:03:31 -142.111136 0.000000 BFGS: 367 14:03:31 -142.111136 0.000000 BFGS: 368 14:03:32 -142.111136 0.000000 BFGS: 369 14:03:33 -142.111136 0.000000 BFGS: 370 14:03:33 -142.111136 0.000000 BFGS: 371 14:03:34 -142.111136 0.000000 BFGS: 372 14:03:34 -142.111136 0.000000 BFGS: 373 14:03:34 -142.111136 0.000000 BFGS: 374 14:03:35 -142.111136 0.000000 BFGS: 375 14:03:35 -142.111136 0.000000 BFGS: 376 14:03:36 -142.111136 0.000000 BFGS: 377 14:03:36 -142.111136 0.000000 BFGS: 378 14:03:37 -142.111136 0.000000 BFGS: 379 14:03:37 -142.111136 0.000000 BFGS: 380 14:03:38 -142.111136 0.000000 BFGS: 381 14:03:38 -142.111136 0.000000 BFGS: 382 14:03:39 -142.111136 0.000000 BFGS: 383 14:03:39 -142.111136 0.000000 BFGS: 384 14:03:40 -142.111136 0.000000 BFGS: 385 14:03:40 -142.111136 0.000000 BFGS: 386 14:03:40 -142.111136 0.000000 BFGS: 387 14:03:41 -142.111136 0.000000 BFGS: 388 14:03:41 -142.111136 0.000000 BFGS: 389 14:03:42 -142.111136 0.000000 BFGS: 390 14:03:42 -142.111136 0.000000 BFGS: 391 14:03:43 -142.111136 0.000000 BFGS: 392 14:03:43 -142.111136 0.000000 BFGS: 393 14:03:44 -142.111136 0.000000 BFGS: 394 14:03:44 -142.111136 0.000000 BFGS: 395 14:03:45 -142.111136 0.000000 BFGS: 396 14:03:45 -142.111136 0.000000 BFGS: 397 14:03:45 -142.111136 0.000000 BFGS: 398 14:03:46 -142.111136 0.000000 BFGS: 399 14:03:46 -142.111136 0.000000 BFGS: 400 14:03:47 -142.111136 0.000000 BFGS: 401 14:03:47 -142.111136 0.000000 BFGS: 402 14:03:47 -142.111136 0.000000 BFGS: 403 14:03:48 -142.111136 0.000000 BFGS: 404 14:03:48 -142.111136 0.000000 BFGS: 405 14:03:49 -142.111136 0.000000 BFGS: 406 14:03:49 -142.111136 0.000000 BFGS: 407 14:03:50 -142.111136 0.000000 BFGS: 408 14:03:50 -142.111136 0.000000 BFGS: 409 14:03:50 -142.111136 0.000000 BFGS: 410 14:03:51 -142.111136 0.000000 BFGS: 411 14:03:51 -142.111136 0.000000 BFGS: 412 14:03:52 -142.111136 0.000000 BFGS: 413 14:03:52 -142.111136 0.000000 BFGS: 414 14:03:53 -142.111136 0.000000 BFGS: 415 14:03:53 -142.111136 0.000000 BFGS: 416 14:03:54 -142.111136 0.000000 BFGS: 417 14:03:54 -142.111136 0.000000 BFGS: 418 14:03:55 -142.111136 0.000000 BFGS: 419 14:03:55 -142.111136 0.000000 BFGS: 420 14:03:56 -142.111136 0.000000 BFGS: 421 14:03:57 -142.111136 0.000000 BFGS: 422 14:03:57 -142.111136 0.000000 BFGS: 423 14:03:57 -142.111136 0.000000 BFGS: 424 14:03:58 -142.111136 0.000000 BFGS: 425 14:03:58 -142.111136 0.000000 BFGS: 426 14:03:58 -142.111136 0.000000 BFGS: 427 14:03:59 -142.111136 0.000000 BFGS: 428 14:03:59 -142.111136 0.000000 BFGS: 429 14:03:59 -142.111136 0.000000 BFGS: 430 14:03:59 -142.111136 0.000000 BFGS: 431 14:03:59 -142.111136 0.000000 BFGS: 432 14:03:59 -142.111136 0.000000 BFGS: 433 14:04:00 -142.111136 0.000000 BFGS: 434 14:04:00 -142.111136 0.000000 BFGS: 435 14:04:00 -142.111136 0.000000 BFGS: 436 14:04:01 -142.111136 0.000000 BFGS: 437 14:04:01 -142.111136 0.000000 BFGS: 438 14:04:01 -142.111136 0.000000 BFGS: 439 14:04:02 -142.111136 0.000000 BFGS: 440 14:04:02 -142.111136 0.000000 BFGS: 441 14:04:03 -142.111136 0.000000 BFGS: 442 14:04:03 -142.111136 0.000000 BFGS: 443 14:04:03 -142.111136 0.000000 BFGS: 444 14:04:04 -142.111136 0.000000 BFGS: 445 14:04:04 -142.111136 0.000000 BFGS: 446 14:04:04 -142.111136 0.000000 BFGS: 447 14:04:05 -142.111136 0.000000 BFGS: 448 14:04:05 -142.111136 0.000000 BFGS: 449 14:04:05 -142.111136 0.000000 BFGS: 450 14:04:06 -142.111136 0.000000 BFGS: 451 14:04:06 -142.111136 0.000000 BFGS: 452 14:04:06 -142.111136 0.000000 BFGS: 453 14:04:07 -142.111136 0.000000 BFGS: 454 14:04:07 -142.111136 0.000000 BFGS: 455 14:04:07 -142.111136 0.000000 BFGS: 456 14:04:08 -142.111136 0.000000 BFGS: 457 14:04:08 -142.111136 0.000000 BFGS: 458 14:04:08 -142.111136 0.000000 BFGS: 459 14:04:09 -142.111136 0.000000 BFGS: 460 14:04:09 -142.111136 0.000000 BFGS: 461 14:04:09 -142.111136 0.000000 BFGS: 462 14:04:10 -142.111136 0.000000 BFGS: 463 14:04:10 -142.111136 0.000000 BFGS: 464 14:04:10 -142.111136 0.000000 BFGS: 465 14:04:10 -142.111136 0.000000 BFGS: 466 14:04:11 -142.111136 0.000000 BFGS: 467 14:04:11 -142.111136 0.000000 BFGS: 468 14:04:11 -142.111136 0.000000 BFGS: 469 14:04:12 -142.111136 0.000000 BFGS: 470 14:04:12 -142.111136 0.000000 BFGS: 471 14:04:12 -142.111136 0.000000 BFGS: 472 14:04:13 -142.111136 0.000000 BFGS: 473 14:04:13 -142.111136 0.000000 BFGS: 474 14:04:13 -142.111136 0.000000 BFGS: 475 14:04:14 -142.111136 0.000000 BFGS: 476 14:04:14 -142.111136 0.000000 BFGS: 477 14:04:14 -142.111136 0.000000 BFGS: 478 14:04:15 -142.111136 0.000000 BFGS: 479 14:04:15 -142.111136 0.000000 BFGS: 480 14:04:15 -142.111136 0.000000 BFGS: 481 14:04:16 -142.111136 0.000000 BFGS: 482 14:04:16 -142.111136 0.000000 BFGS: 483 14:04:16 -142.111136 0.000000 BFGS: 484 14:04:17 -142.111136 0.000000 BFGS: 485 14:04:17 -142.111136 0.000000 BFGS: 486 14:04:18 -142.111136 0.000000 BFGS: 487 14:04:18 -142.111136 0.000000 BFGS: 488 14:04:18 -142.111136 0.000000 BFGS: 489 14:04:19 -142.111136 0.000000 BFGS: 490 14:04:19 -142.111136 0.000000 BFGS: 491 14:04:20 -142.111136 0.000000 BFGS: 492 14:04:20 -142.111136 0.000000 BFGS: 493 14:04:21 -142.111136 0.000000 BFGS: 494 14:04:21 -142.111136 0.000000 BFGS: 495 14:04:22 -142.111136 0.000000 BFGS: 496 14:04:22 -142.111136 0.000000 BFGS: 497 14:04:22 -142.111136 0.000000 BFGS: 498 14:04:23 -142.111136 0.000000 BFGS: 499 14:04:23 -142.111136 0.000000 BFGS: 500 14:04:24 -142.111136 0.000000 BFGS: 501 14:04:24 -142.111136 0.000000 BFGS: 502 14:04:24 -142.111136 0.000000 BFGS: 503 14:04:24 -142.111136 0.000000 BFGS: 504 14:04:24 -142.111136 0.000000 BFGS: 505 14:04:25 -142.111136 0.000000 BFGS: 506 14:04:25 -142.111136 0.000000 BFGS: 507 14:04:25 -142.111136 0.000000 BFGS: 508 14:04:25 -142.111136 0.000000 BFGS: 509 14:04:25 -142.111136 0.000000 BFGS: 510 14:04:26 -142.111136 0.000000 BFGS: 511 14:04:26 -142.111136 0.000000 BFGS: 512 14:04:26 -142.111136 0.000000 BFGS: 513 14:04:27 -142.111136 0.000000 BFGS: 514 14:04:27 -142.111136 0.000000 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