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 15:58:48 -137.438114 1.033793 BFGS: 1 15:58:49 -137.642598 0.650332 BFGS: 2 15:58:50 -137.911534 0.426793 BFGS: 3 15:58:50 -137.979286 0.383235 BFGS: 4 15:58:51 -138.018868 0.452866 BFGS: 5 15:58:52 -138.051029 0.502572 BFGS: 6 15:58:53 -138.110385 0.601445 BFGS: 7 15:58:54 -138.178501 0.881608 BFGS: 8 15:58:55 -138.255385 0.766040 BFGS: 9 15:58:56 -138.346810 0.767870 BFGS: 10 15:58:56 -138.431023 0.591868 BFGS: 11 15:58:57 -138.493704 0.523794 BFGS: 12 15:58:58 -138.551310 0.500640 BFGS: 13 15:58:58 -138.601004 0.523850 BFGS: 14 15:58:59 -138.652041 0.533344 BFGS: 15 15:59:00 -138.699982 0.575643 BFGS: 16 15:59:01 -138.750819 0.603253 BFGS: 17 15:59:03 -138.799887 0.625341 BFGS: 18 15:59:04 -138.848704 0.636596 BFGS: 19 15:59:05 -138.896197 0.641880 BFGS: 20 15:59:06 -138.944727 0.639528 BFGS: 21 15:59:07 -138.990693 0.632137 BFGS: 22 15:59:08 -139.036913 0.619146 BFGS: 23 15:59:08 -139.064489 0.603309 BFGS: 24 15:59:09 -139.106951 0.585419 BFGS: 25 15:59:09 -139.149862 0.564657 BFGS: 26 15:59:10 -139.190622 0.542810 BFGS: 27 15:59:11 -139.232823 0.518646 BFGS: 28 15:59:11 -139.273899 0.493906 BFGS: 29 15:59:12 -139.314593 0.494144 BFGS: 30 15:59:13 -139.354187 0.493550 BFGS: 31 15:59:14 -139.393745 0.492156 BFGS: 32 15:59:14 -139.433680 0.489982 BFGS: 33 15:59:15 -139.471492 0.486987 BFGS: 34 15:59:16 -139.509388 0.483257 BFGS: 35 15:59:17 -139.546123 0.478211 BFGS: 36 15:59:18 -139.582702 0.471774 BFGS: 37 15:59:18 -139.617904 0.463749 BFGS: 38 15:59:19 -139.670957 0.453678 BFGS: 39 15:59:20 -139.708140 0.444684 BFGS: 40 15:59:20 -139.742658 0.432575 BFGS: 41 15:59:21 -139.777308 0.431913 BFGS: 42 15:59:22 -139.812259 0.433875 BFGS: 43 15:59:23 -139.847095 0.448203 BFGS: 44 15:59:24 -139.882617 0.464003 BFGS: 45 15:59:24 -139.917963 0.480910 BFGS: 46 15:59:25 -139.953943 0.498456 BFGS: 47 15:59:26 -139.990676 0.515777 BFGS: 48 15:59:27 -140.026612 0.532575 BFGS: 49 15:59:28 -140.063570 0.548689 BFGS: 50 15:59:29 -140.100363 0.563626 BFGS: 51 15:59:30 -140.137134 0.577352 BFGS: 52 15:59:31 -140.174134 0.590702 BFGS: 53 15:59:32 -140.211359 0.603696 BFGS: 54 15:59:33 -140.250573 0.615774 BFGS: 55 15:59:34 -140.288503 0.626684 BFGS: 56 15:59:35 -140.327626 0.632272 BFGS: 57 15:59:36 -140.366814 0.625538 BFGS: 58 15:59:37 -140.403950 0.593086 BFGS: 59 15:59:37 -140.437927 0.516733 BFGS: 60 15:59:38 -140.468807 0.444805 BFGS: 61 15:59:39 -140.493769 0.400553 BFGS: 62 15:59:40 -140.517083 0.339241 BFGS: 63 15:59:40 -140.538603 0.322623 BFGS: 64 15:59:41 -140.565430 0.322671 BFGS: 65 15:59:42 -140.597434 0.288110 BFGS: 66 15:59:43 -140.633064 0.330506 BFGS: 67 15:59:44 -140.671058 0.460885 BFGS: 68 15:59:45 -140.714444 0.499821 BFGS: 69 15:59:46 -140.758283 0.468139 BFGS: 70 15:59:47 -140.802932 0.374334 BFGS: 71 15:59:48 -140.833458 0.315860 BFGS: 72 15:59:49 -140.855111 0.348840 BFGS: 73 15:59:50 -140.878645 0.378650 BFGS: 74 15:59:51 -140.904265 0.420510 BFGS: 75 15:59:52 -140.932348 0.405296 BFGS: 76 15:59:54 -140.960794 0.405844 BFGS: 77 15:59:54 -140.988778 0.371683 BFGS: 78 15:59:55 -141.014437 0.329324 BFGS: 79 15:59:56 -141.037496 0.265656 BFGS: 80 15:59:58 -141.057456 0.206705 BFGS: 81 15:59:59 -141.075683 0.202272 BFGS: 82 16:00:00 -141.090482 0.208059 BFGS: 83 16:00:01 -141.105191 0.234435 BFGS: 84 16:00:01 -141.117543 0.278362 BFGS: 85 16:00:02 -141.132098 0.284037 BFGS: 86 16:00:03 -141.145371 0.304618 BFGS: 87 16:00:04 -141.162450 0.297345 BFGS: 88 16:00:05 -141.178350 0.306358 BFGS: 89 16:00:06 -141.198509 0.275576 BFGS: 90 16:00:07 -141.216295 0.263428 BFGS: 91 16:00:08 -141.237217 0.261416 BFGS: 92 16:00:09 -141.255206 0.253143 BFGS: 93 16:00:10 -141.276546 0.245218 BFGS: 94 16:00:11 -141.294446 0.245318 BFGS: 95 16:00:13 -141.315165 0.238617 BFGS: 96 16:00:14 -141.335522 0.232750 BFGS: 97 16:00:15 -141.356413 0.225519 BFGS: 98 16:00:16 -141.376611 0.253597 BFGS: 99 16:00:18 -141.399681 0.293522 BFGS: 100 16:00:18 -141.417692 0.308123 BFGS: 101 16:00:20 -141.448478 0.308986 BFGS: 102 16:00:20 -141.482352 0.335149 BFGS: 103 16:00:21 -141.519252 0.335659 BFGS: 104 16:00:22 -141.542555 0.294111 BFGS: 105 16:00:23 -141.561617 0.238230 BFGS: 106 16:00:24 -141.573809 0.221736 BFGS: 107 16:00:26 -141.585202 0.213465 BFGS: 108 16:00:27 -141.596845 0.207091 BFGS: 109 16:00:28 -141.606286 0.195854 BFGS: 110 16:00:30 -141.615038 0.183035 BFGS: 111 16:00:31 -141.623343 0.169112 BFGS: 112 16:00:32 -141.634196 0.151957 BFGS: 113 16:00:34 -141.642928 0.157746 BFGS: 114 16:00:35 -141.652607 0.164707 BFGS: 115 16:00:36 -141.660499 0.181899 BFGS: 116 16:00:37 -141.671759 0.186166 BFGS: 117 16:00:38 -141.679812 0.199761 BFGS: 118 16:00:39 -141.693384 0.209825 BFGS: 119 16:00:40 -141.709056 0.223303 BFGS: 120 16:00:42 -141.726173 0.249950 BFGS: 121 16:00:43 -141.742552 0.226909 BFGS: 122 16:00:44 -141.761626 0.264517 BFGS: 123 16:00:45 -141.780045 0.312763 BFGS: 124 16:00:46 -141.794874 0.275809 BFGS: 125 16:00:47 -141.810366 0.230389 BFGS: 126 16:00:48 -141.822019 0.241031 BFGS: 127 16:00:49 -141.832801 0.228940 BFGS: 128 16:00:50 -141.841905 0.203761 BFGS: 129 16:00:52 -141.851342 0.168237 BFGS: 130 16:00:53 -141.861090 0.123437 BFGS: 131 16:00:54 -141.869288 0.120833 BFGS: 132 16:00:56 -141.878925 0.140731 BFGS: 133 16:00:57 -141.886544 0.148090 BFGS: 134 16:00:59 -141.895868 0.152866 BFGS: 135 16:01:00 -141.905880 0.185663 BFGS: 136 16:01:02 -141.912186 0.163753 BFGS: 137 16:01:03 -141.917014 0.137092 BFGS: 138 16:01:03 -141.921467 0.100762 BFGS: 139 16:01:04 -141.924947 0.120712 BFGS: 140 16:01:05 -141.930743 0.133691 BFGS: 141 16:01:07 -141.934364 0.118012 BFGS: 142 16:01:08 -141.937364 0.097904 BFGS: 143 16:01:09 -141.941920 0.076508 BFGS: 144 16:01:09 -141.945399 0.068470 BFGS: 145 16:01:11 -141.950859 0.103774 BFGS: 146 16:01:11 -141.954417 0.122896 BFGS: 147 16:01:12 -141.957400 0.108516 BFGS: 148 16:01:12 -141.959360 0.068616 BFGS: 149 16:01:13 -141.959541 0.076817 BFGS: 150 16:01:14 -141.961246 0.075082 BFGS: 151 16:01:15 -141.963997 0.076061 BFGS: 152 16:01:16 -141.968813 0.087672 BFGS: 153 16:01:17 -141.971803 0.087865 BFGS: 154 16:01:18 -141.976217 0.080721 BFGS: 155 16:01:20 -141.980041 0.101229 BFGS: 156 16:01:21 -141.982820 0.133117 BFGS: 157 16:01:21 -141.985104 0.093281 BFGS: 158 16:01:22 -141.987169 0.083405 BFGS: 159 16:01:22 -141.988939 0.079583 BFGS: 160 16:01:22 -141.990575 0.067804 BFGS: 161 16:01:23 -141.992752 0.068926 BFGS: 162 16:01:24 -141.994638 0.098485 BFGS: 163 16:01:25 -141.998347 0.114196 BFGS: 164 16:01:27 -142.001271 0.118821 BFGS: 165 16:01:28 -142.004368 0.114439 BFGS: 166 16:01:29 -142.008422 0.102765 BFGS: 167 16:01:30 -142.012135 0.112829 BFGS: 168 16:01:31 -142.015161 0.120563 BFGS: 169 16:01:32 -142.018813 0.120378 BFGS: 170 16:01:33 -142.021343 0.113876 BFGS: 171 16:01:34 -142.025532 0.111375 BFGS: 172 16:01:35 -142.029388 0.110863 BFGS: 173 16:01:35 -142.033154 0.108905 BFGS: 174 16:01:36 -142.036222 0.107314 BFGS: 175 16:01:37 -142.039362 0.107630 BFGS: 176 16:01:38 -142.041669 0.104944 BFGS: 177 16:01:39 -142.043863 0.100426 BFGS: 178 16:01:40 -142.047282 0.092791 BFGS: 179 16:01:42 -142.050776 0.108956 BFGS: 180 16:01:42 -142.054251 0.120188 BFGS: 181 16:01:43 -142.057401 0.121095 BFGS: 182 16:01:44 -142.060652 0.111383 BFGS: 183 16:01:45 -142.063021 0.085739 BFGS: 184 16:01:46 -142.066626 0.103936 BFGS: 185 16:01:47 -142.070814 0.118390 BFGS: 186 16:01:48 -142.073896 0.113910 BFGS: 187 16:01:50 -142.077625 0.099528 BFGS: 188 16:01:51 -142.081676 0.098218 BFGS: 189 16:01:52 -142.084691 0.088102 BFGS: 190 16:01:53 -142.087568 0.080020 BFGS: 191 16:01:54 -142.090175 0.062981 BFGS: 192 16:01:56 -142.091440 0.057084 BFGS: 193 16:01:57 -142.093036 0.044752 BFGS: 194 16:01:58 -142.094251 0.035019 BFGS: 195 16:01:59 -142.095067 0.043640 BFGS: 196 16:01:59 -142.096104 0.058725 BFGS: 197 16:02:00 -142.098999 0.076193 BFGS: 198 16:02:01 -142.101554 0.080161 BFGS: 199 16:02:02 -142.103157 0.058203 BFGS: 200 16:02:02 -142.103930 0.047338 BFGS: 201 16:02:04 -142.104152 0.035907 BFGS: 202 16:02:05 -142.104452 0.049249 BFGS: 203 16:02:06 -142.104405 0.044985 BFGS: 204 16:02:07 -142.104319 0.026015 BFGS: 205 16:02:08 -142.105049 0.060524 BFGS: 206 16:02:09 -142.104950 0.033951 BFGS: 207 16:02:10 -142.105327 0.038379 BFGS: 208 16:02:10 -142.106362 0.042396 BFGS: 209 16:02:12 -142.106913 0.032426 BFGS: 210 16:02:13 -142.107360 0.034894 BFGS: 211 16:02:14 -142.107626 0.030455 BFGS: 212 16:02:15 -142.107809 0.025446 BFGS: 213 16:02:16 -142.107866 0.017213 BFGS: 214 16:02:17 -142.108047 0.013142 BFGS: 215 16:02:18 -142.108088 0.013747 BFGS: 216 16:02:19 -142.108039 0.012152 BFGS: 217 16:02:20 -142.108217 0.015656 BFGS: 218 16:02:22 -142.108535 0.018976 BFGS: 219 16:02:22 -142.108734 0.022611 BFGS: 220 16:02:23 -142.108913 0.016412 BFGS: 221 16:02:24 -142.109076 0.012448 BFGS: 222 16:02:25 -142.109145 0.010194 BFGS: 223 16:02:26 -142.109182 0.009418 BFGS: 224 16:02:26 -142.109204 0.008180 BFGS: 225 16:02:27 -142.109232 0.006737 BFGS: 226 16:02:28 -142.109264 0.008821 BFGS: 227 16:02:28 -142.109307 0.010919 BFGS: 228 16:02:29 -142.109361 0.012592 BFGS: 229 16:02:29 -142.109432 0.018658 BFGS: 230 16:02:30 -142.109517 0.018838 BFGS: 231 16:02:32 -142.108944 0.016449 BFGS: 232 16:02:33 -142.108992 0.015742 BFGS: 233 16:02:34 -142.109042 0.011320 BFGS: 234 16:02:35 -142.109078 0.008592 BFGS: 235 16:02:35 -142.109117 0.007799 BFGS: 236 16:02:36 -142.109152 0.006715 BFGS: 237 16:02:38 -142.109185 0.007862 BFGS: 238 16:02:39 -142.109209 0.009554 BFGS: 239 16:02:40 -142.109224 0.010204 BFGS: 240 16:02:40 -142.109234 0.009354 BFGS: 241 16:02:41 -142.109243 0.010527 BFGS: 242 16:02:41 -142.109265 0.009524 BFGS: 243 16:02:42 -142.109655 0.016336 BFGS: 244 16:02:43 -142.109936 0.016688 BFGS: 245 16:02:44 -142.110052 0.010457 BFGS: 246 16:02:45 -142.110079 0.007021 BFGS: 247 16:02:46 -142.110106 0.008827 BFGS: 248 16:02:46 -142.110137 0.011061 BFGS: 249 16:02:47 -142.109851 0.015626 BFGS: 250 16:02:48 -142.110171 0.018890 BFGS: 251 16:02:48 -142.110547 0.015153 BFGS: 252 16:02:49 -142.110582 0.014188 BFGS: 253 16:02:50 -142.110623 0.013040 BFGS: 254 16:02:52 -142.110676 0.009031 BFGS: 255 16:02:53 -142.110776 0.008870 BFGS: 256 16:02:54 -142.110733 0.010032 BFGS: 257 16:02:55 -142.110767 0.011935 BFGS: 258 16:02:56 -142.110803 0.010640 BFGS: 259 16:02:57 -142.110950 0.011554 BFGS: 260 16:02:57 -142.111059 0.013197 BFGS: 261 16:02:57 -142.111389 0.015517 BFGS: 262 16:02:57 -142.111523 0.018196 BFGS: 263 16:02:58 -142.111184 0.021399 BFGS: 264 16:02:58 -142.110701 0.021982 BFGS: 265 16:02:59 -142.110771 0.013784 BFGS: 266 16:02:59 -142.110816 0.008803 BFGS: 267 16:03:00 -142.110830 0.009556 BFGS: 268 16:03:00 -142.110840 0.009794 BFGS: 269 16:03:00 -142.110860 0.008975 BFGS: 270 16:03:00 -142.110739 0.010189 BFGS: 271 16:03:01 -142.110692 0.012933 BFGS: 272 16:03:01 -142.110597 0.015153 BFGS: 273 16:03:01 -142.110841 0.010487 BFGS: 274 16:03:01 -142.111213 0.005050 BFGS: 275 16:03:01 -142.111217 0.004929 BFGS: 276 16:03:01 -142.111219 0.004735 BFGS: 277 16:03:01 -142.111223 0.004519 BFGS: 278 16:03:01 -142.111231 0.004564 BFGS: 279 16:03:01 -142.111030 0.004617 BFGS: 280 16:03:02 -142.110574 0.003574 BFGS: 281 16:03:02 -142.110592 0.003698 BFGS: 282 16:03:02 -142.110299 0.003911 BFGS: 283 16:03:02 -142.110248 0.006140 BFGS: 284 16:03:03 -142.110254 0.003945 BFGS: 285 16:03:04 -142.110254 0.002542 BFGS: 286 16:03:04 -142.110254 0.002271 BFGS: 287 16:03:05 -142.110256 0.003315 BFGS: 288 16:03:06 -142.110258 0.003406 BFGS: 289 16:03:07 -142.110261 0.002935 BFGS: 290 16:03:08 -142.110266 0.003281 BFGS: 291 16:03:08 -142.110271 0.002535 BFGS: 292 16:03:09 -142.110275 0.001959 BFGS: 293 16:03:10 -142.110277 0.002002 BFGS: 294 16:03:11 -142.110279 0.002016 BFGS: 295 16:03:12 -142.110282 0.002011 BFGS: 296 16:03:13 -142.110286 0.002566 BFGS: 297 16:03:14 -142.110294 0.003584 BFGS: 298 16:03:15 -142.110303 0.003507 BFGS: 299 16:03:15 -142.110308 0.002287 BFGS: 300 16:03:16 -142.110308 0.001489 BFGS: 301 16:03:16 -142.110307 0.001511 BFGS: 302 16:03:16 -142.110306 0.001525 BFGS: 303 16:03:17 -142.110306 0.001534 BFGS: 304 16:03:18 -142.110308 0.001708 BFGS: 305 16:03:18 -142.110311 0.002795 BFGS: 306 16:03:18 -142.110319 0.003678 BFGS: 307 16:03:18 -142.110329 0.003787 BFGS: 308 16:03:18 -142.110336 0.004065 BFGS: 309 16:03:18 -142.110566 0.002778 BFGS: 310 16:03:18 -142.110334 0.001356 BFGS: 311 16:03:18 -142.110336 0.001178 BFGS: 312 16:03:18 -142.110337 0.002529 BFGS: 313 16:03:19 -142.110788 0.002311 BFGS: 314 16:03:19 -142.110789 0.002821 BFGS: 315 16:03:19 -142.110938 0.002992 BFGS: 316 16:03:19 -142.110943 0.001999 BFGS: 317 16:03:19 -142.110946 0.000930 BFGS: 318 16:03:19 -142.110731 0.000672 BFGS: 319 16:03:19 -142.110733 0.000520 BFGS: 320 16:03:19 -142.110733 0.000506 BFGS: 321 16:03:20 -142.110733 0.000547 BFGS: 322 16:03:20 -142.110733 0.000616 BFGS: 323 16:03:20 -142.110733 0.000748 BFGS: 324 16:03:20 -142.110732 0.000773 BFGS: 325 16:03:20 -142.110731 0.000671 BFGS: 326 16:03:20 -142.110800 0.000445 BFGS: 327 16:03:20 -142.111013 0.000320 BFGS: 328 16:03:20 -142.111135 0.001132 BFGS: 329 16:03:20 -142.111013 0.000317 BFGS: 330 16:03:20 -142.111013 0.000252 BFGS: 331 16:03:21 -142.111136 0.000380 BFGS: 332 16:03:21 -142.111134 0.000323 BFGS: 333 16:03:21 -142.111135 0.000255 BFGS: 334 16:03:21 -142.111135 0.000238 BFGS: 335 16:03:21 -142.111135 0.000187 BFGS: 336 16:03:21 -142.111135 0.000195 BFGS: 337 16:03:21 -142.111136 0.000249 BFGS: 338 16:03:21 -142.111136 0.000184 BFGS: 339 16:03:22 -142.111136 0.000072 BFGS: 340 16:03:22 -142.111136 0.000055 BFGS: 341 16:03:22 -142.111136 0.000057 BFGS: 342 16:03:22 -142.111136 0.000071 BFGS: 343 16:03:22 -142.111136 0.000094 BFGS: 344 16:03:22 -142.111136 0.000102 BFGS: 345 16:03:22 -142.111136 0.000073 BFGS: 346 16:03:22 -142.111136 0.000028 BFGS: 347 16:03:23 -142.111136 0.000016 BFGS: 348 16:03:23 -142.111136 0.000014 BFGS: 349 16:03:23 -142.111136 0.000018 BFGS: 350 16:03:23 -142.111136 0.000022 BFGS: 351 16:03:23 -142.111136 0.000025 BFGS: 352 16:03:23 -142.111136 0.000026 BFGS: 353 16:03:23 -142.111136 0.000017 BFGS: 354 16:03:23 -142.111136 0.000005 BFGS: 355 16:03:23 -142.111136 0.000003 BFGS: 356 16:03:24 -142.111136 0.000003 BFGS: 357 16:03:24 -142.111136 0.000003 BFGS: 358 16:03:24 -142.111136 0.000004 BFGS: 359 16:03:24 -142.111136 0.000005 BFGS: 360 16:03:24 -142.111136 0.000006 BFGS: 361 16:03:24 -142.111136 0.000004 BFGS: 362 16:03:24 -142.111136 0.000001 BFGS: 363 16:03:24 -142.111136 0.000000 BFGS: 364 16:03:25 -142.111136 0.000000 BFGS: 365 16:03:25 -142.111136 0.000000 BFGS: 366 16:03:25 -142.111136 0.000000 BFGS: 367 16:03:25 -142.111136 0.000000 BFGS: 368 16:03:25 -142.111136 0.000000 BFGS: 369 16:03:25 -142.111136 0.000000 BFGS: 370 16:03:25 -142.111136 0.000000 BFGS: 371 16:03:25 -142.111136 0.000000 BFGS: 372 16:03:26 -142.111136 0.000000 BFGS: 373 16:03:26 -142.111136 0.000000 BFGS: 374 16:03:26 -142.111136 0.000000 BFGS: 375 16:03:26 -142.111136 0.000000 BFGS: 376 16:03:26 -142.111136 0.000000 BFGS: 377 16:03:26 -142.111136 0.000000 BFGS: 378 16:03:26 -142.111136 0.000000 BFGS: 379 16:03:26 -142.111136 0.000000 BFGS: 380 16:03:27 -142.111136 0.000000 BFGS: 381 16:03:27 -142.111136 0.000000 BFGS: 382 16:03:27 -142.111136 0.000000 BFGS: 383 16:03:27 -142.111136 0.000000 BFGS: 384 16:03:27 -142.111136 0.000000 BFGS: 385 16:03:27 -142.111136 0.000000 BFGS: 386 16:03:27 -142.111136 0.000000 BFGS: 387 16:03:27 -142.111136 0.000000 BFGS: 388 16:03:28 -142.111136 0.000000 BFGS: 389 16:03:28 -142.111136 0.000000 BFGS: 390 16:03:28 -142.111136 0.000000 BFGS: 391 16:03:28 -142.111136 0.000000 BFGS: 392 16:03:28 -142.111136 0.000000 BFGS: 393 16:03:28 -142.111136 0.000000 BFGS: 394 16:03:28 -142.111136 0.000000 BFGS: 395 16:03:28 -142.111136 0.000000 BFGS: 396 16:03:29 -142.111136 0.000000 BFGS: 397 16:03:29 -142.111136 0.000000 BFGS: 398 16:03:29 -142.111136 0.000000 BFGS: 399 16:03:29 -142.111136 0.000000 BFGS: 400 16:03:29 -142.111136 0.000000 BFGS: 401 16:03:29 -142.111136 0.000000 BFGS: 402 16:03:29 -142.111136 0.000000 BFGS: 403 16:03:29 -142.111136 0.000000 BFGS: 404 16:03:30 -142.111136 0.000000 BFGS: 405 16:03:30 -142.111136 0.000000 BFGS: 406 16:03:30 -142.111136 0.000000 BFGS: 407 16:03:30 -142.111136 0.000000 BFGS: 408 16:03:30 -142.111136 0.000000 BFGS: 409 16:03:30 -142.111136 0.000000 BFGS: 410 16:03:30 -142.111136 0.000000 BFGS: 411 16:03:30 -142.111136 0.000000 BFGS: 412 16:03:31 -142.111136 0.000000 BFGS: 413 16:03:31 -142.111136 0.000000 BFGS: 414 16:03:31 -142.111136 0.000000 BFGS: 415 16:03:31 -142.111136 0.000000 BFGS: 416 16:03:32 -142.111136 0.000000 BFGS: 417 16:03:32 -142.111136 0.000000 BFGS: 418 16:03:33 -142.111136 0.000000 BFGS: 419 16:03:33 -142.111136 0.000000 BFGS: 420 16:03:34 -142.111136 0.000000 BFGS: 421 16:03:34 -142.111136 0.000000 BFGS: 422 16:03:35 -142.111136 0.000000 BFGS: 423 16:03:35 -142.111136 0.000000 BFGS: 424 16:03:37 -142.111136 0.000000 BFGS: 425 16:03:37 -142.111136 0.000000 BFGS: 426 16:03:38 -142.111136 0.000000 BFGS: 427 16:03:39 -142.111136 0.000000 BFGS: 428 16:03:40 -142.111136 0.000000 BFGS: 429 16:03:41 -142.111136 0.000000 BFGS: 430 16:03:42 -142.111136 0.000000 BFGS: 431 16:03:42 -142.111136 0.000000 BFGS: 432 16:03:43 -142.111136 0.000000 BFGS: 433 16:03:44 -142.111136 0.000000 BFGS: 434 16:03:45 -142.111136 0.000000 BFGS: 435 16:03:46 -142.111136 0.000000 BFGS: 436 16:03:46 -142.111136 0.000000 BFGS: 437 16:03:48 -142.111136 0.000000 BFGS: 438 16:03:49 -142.111136 0.000000 BFGS: 439 16:03:50 -142.111136 0.000000 BFGS: 440 16:03:51 -142.111136 0.000000 BFGS: 441 16:03:53 -142.111136 0.000000 BFGS: 442 16:03:53 -142.111136 0.000000 BFGS: 443 16:03:54 -142.111136 0.000000 BFGS: 444 16:03:56 -142.111136 0.000000 BFGS: 445 16:03:57 -142.111136 0.000000 BFGS: 446 16:03:58 -142.111136 0.000000 BFGS: 447 16:03:59 -142.111136 0.000000 BFGS: 448 16:04:00 -142.111136 0.000000 BFGS: 449 16:04:01 -142.111136 0.000000 BFGS: 450 16:04:02 -142.111136 0.000000 BFGS: 451 16:04:03 -142.111136 0.000000 BFGS: 452 16:04:04 -142.111136 0.000000 BFGS: 453 16:04:05 -142.111136 0.000000 BFGS: 454 16:04:06 -142.111136 0.000000 BFGS: 455 16:04:07 -142.111136 0.000000 BFGS: 456 16:04:08 -142.111136 0.000000 BFGS: 457 16:04:09 -142.111136 0.000000 BFGS: 458 16:04:10 -142.111136 0.000000 BFGS: 459 16:04:11 -142.111136 0.000000 BFGS: 460 16:04:12 -142.111136 0.000000 BFGS: 461 16:04:13 -142.111136 0.000000 BFGS: 462 16:04:14 -142.111136 0.000000 BFGS: 463 16:04:15 -142.111136 0.000000 BFGS: 464 16:04:15 -142.111136 0.000000 BFGS: 465 16:04:16 -142.111136 0.000000 BFGS: 466 16:04:17 -142.111136 0.000000 BFGS: 467 16:04:17 -142.111136 0.000000 BFGS: 468 16:04:18 -142.111136 0.000000 BFGS: 469 16:04:19 -142.111136 0.000000 BFGS: 470 16:04:20 -142.111136 0.000000 BFGS: 471 16:04:20 -142.111136 0.000000 BFGS: 472 16:04:21 -142.111136 0.000000 BFGS: 473 16:04:23 -142.111136 0.000000 BFGS: 474 16:04:24 -142.111136 0.000000 BFGS: 475 16:04:25 -142.111136 0.000000 BFGS: 476 16:04:26 -142.111136 0.000000 BFGS: 477 16:04:27 -142.111136 0.000000 BFGS: 478 16:04:28 -142.111136 0.000000 BFGS: 479 16:04:29 -142.111136 0.000000 BFGS: 480 16:04:29 -142.111136 0.000000 BFGS: 481 16:04:31 -142.111136 0.000000 BFGS: 482 16:04:32 -142.111136 0.000000 BFGS: 483 16:04:33 -142.111136 0.000000 BFGS: 484 16:04:34 -142.111136 0.000000 BFGS: 485 16:04:35 -142.111136 0.000000 BFGS: 486 16:04:35 -142.111136 0.000000 BFGS: 487 16:04:36 -142.111136 0.000000 BFGS: 488 16:04:37 -142.111136 0.000000 BFGS: 489 16:04:37 -142.111136 0.000000 BFGS: 490 16:04:38 -142.111136 0.000000 BFGS: 491 16:04:38 -142.111136 0.000000 BFGS: 492 16:04:39 -142.111136 0.000000 BFGS: 493 16:04:40 -142.111136 0.000000 BFGS: 494 16:04:41 -142.111136 0.000000 BFGS: 495 16:04:42 -142.111136 0.000000 BFGS: 496 16:04:43 -142.111136 0.000000 BFGS: 497 16:04:43 -142.111136 0.000000 BFGS: 498 16:04:44 -142.111136 0.000000 BFGS: 499 16:04:45 -142.111136 0.000000 BFGS: 500 16:04:46 -142.111136 0.000000 BFGS: 501 16:04:47 -142.111136 0.000000 BFGS: 502 16:04:47 -142.111136 0.000000 BFGS: 503 16:04:48 -142.111136 0.000000 BFGS: 504 16:04:49 -142.111136 0.000000 BFGS: 505 16:04:50 -142.111136 0.000000 BFGS: 506 16:04:50 -142.111136 0.000000 BFGS: 507 16:04:51 -142.111136 0.000000 BFGS: 508 16:04:52 -142.111136 0.000000 BFGS: 509 16:04:53 -142.111136 0.000000 BFGS: 510 16:04:53 -142.111136 0.000000 BFGS: 511 16:04:54 -142.111136 0.000000 BFGS: 512 16:04:54 -142.111136 0.000000 BFGS: 513 16:04:56 -142.111136 0.000000 BFGS: 514 16:04:56 -142.111136 0.000000 BFGS: 515 16:04:57 -142.111136 0.000000 BFGS: 516 16:04:58 -142.111136 0.000000 BFGS: 517 16:04:59 -142.111136 0.000000 BFGS: 518 16:05:00 -142.111136 0.000000 BFGS: 519 16:05:00 -142.111136 0.000000 BFGS: 520 16:05:01 -142.111136 0.000000 BFGS: 521 16:05:01 -142.111136 0.000000 BFGS: 522 16:05:02 -142.111136 0.000000 BFGS: 523 16:05:03 -142.111136 0.000000 BFGS: 524 16:05:04 -142.111136 0.000000 BFGS: 525 16:05:05 -142.111136 0.000000 BFGS: 526 16:05:05 -142.111136 0.000000 BFGS: 527 16:05:06 -142.111136 0.000000 BFGS: 528 16:05:07 -142.111136 0.000000 BFGS: 529 16:05:07 -142.111136 0.000000 BFGS: 530 16:05:08 -142.111136 0.000000 BFGS: 531 16:05:09 -142.111136 0.000000 BFGS: 532 16:05:10 -142.111136 0.000000 BFGS: 533 16:05:12 -142.111136 0.000000 BFGS: 534 16:05:13 -142.111136 0.000000 BFGS: 535 16:05:14 -142.111136 0.000000 BFGS: 536 16:05:14 -142.111136 0.000000 BFGS: 537 16:05:15 -142.111136 0.000000 BFGS: 538 16:05:16 -142.111136 0.000000 BFGS: 539 16:05:17 -142.111136 0.000000 BFGS: 540 16:05:18 -142.111136 0.000000 BFGS: 541 16:05:19 -142.111136 0.000000 BFGS: 542 16:05:20 -142.111136 0.000000 BFGS: 543 16:05:20 -142.111136 0.000000 BFGS: 544 16:05:21 -142.111136 0.000000 BFGS: 545 16:05:22 -142.111136 0.000000 BFGS: 546 16:05:23 -142.111136 0.000000 BFGS: 547 16:05:24 -142.111136 0.000000 BFGS: 548 16:05:25 -142.111136 0.000000 BFGS: 549 16:05:26 -142.111136 0.000000 BFGS: 550 16:05:26 -142.111136 0.000000 Minimization converged after 550 steps. Maximum force component: 9.567793562606226e-09 eV/Angstrom Maximum stress component: 1.8542883424845283e-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 0.86211197 0.3107295 ] [0.16303812 0.36211197 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] [0.53569456 0.02345699 0.39496111] [0.46430544 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([[7.039240718569334, 4.740370359591697e-19, 0.001664516157335478], [-4.574989166898481e-20, 3.9029297561256526, -4.9878218571843705e-17], [0.09001239998594204, -1.0930348276399627e-16, 6.434617207605975]]) forces = [[ 3.76458552e-09 1.78704315e-09 -4.49473408e-09] [-3.76458552e-09 1.78704315e-09 4.49473408e-09] [-1.86848259e-09 -2.86554140e-09 -5.73549505e-10] [ 1.86848259e-09 -2.86554140e-09 5.73549505e-10] [ 1.76970133e-09 7.48470755e-10 -4.80357555e-09] [-1.76970133e-09 7.48470755e-10 4.80357555e-09] [ 4.29943107e-09 -1.07022396e-09 -3.63459744e-10] [-4.29943107e-09 -1.07022396e-09 3.63459744e-10] [-5.87669772e-09 1.01337034e-09 3.35022303e-09] [ 5.87669772e-09 1.01337034e-09 -3.35022303e-09] [ 3.74697663e-09 1.04285942e-09 -2.07656918e-09] [-3.74697663e-09 1.04285942e-09 2.07656918e-09] [-2.98277044e-09 -3.52956470e-10 2.38623782e-09] [ 2.98277044e-09 -3.52956470e-10 -2.38623782e-09] [ 1.11697653e-09 1.91740171e-09 -2.94671513e-09] [-1.11697653e-09 1.91740171e-09 2.94671513e-09] [-9.56779356e-09 -1.28957751e-09 -6.91224984e-09] [ 9.56779356e-09 -1.28957751e-09 6.91224984e-09] [-1.33715109e-09 -1.08022391e-09 -2.07614564e-09] [ 1.33715109e-09 -1.08022391e-09 2.07614564e-09] [ 1.01206091e-09 3.23353255e-09 -1.46085371e-09] [-1.01206091e-09 3.23353255e-09 1.46085371e-09] [ 2.80920317e-09 -6.00614419e-10 -1.75204285e-09] [-2.80920317e-09 -6.00614419e-10 1.75204285e-09] [ 2.10963102e-09 -1.73809031e-09 -1.20558790e-09] [-2.10963102e-09 -1.73809031e-09 1.20558790e-09] [ 1.85545498e-09 1.14264614e-09 -6.16558593e-09] [-1.85545498e-09 1.14264614e-09 6.16558593e-09] [-1.78309464e-09 3.17175328e-10 -1.70792944e-09] [ 1.78309464e-09 3.17175328e-10 1.70792944e-09] [-4.95990140e-09 1.81194703e-10 3.13150261e-09] [ 4.95990140e-09 1.81194703e-10 -3.13150261e-09] [-4.72057052e-10 -9.56678457e-10 6.08065232e-09] [ 4.72057052e-10 -9.56678457e-10 -6.08065232e-09] [ 1.70035213e-09 -1.42978208e-09 -1.03588828e-09] [-1.70035213e-09 -1.42978208e-09 1.03588828e-09]] stress = [-1.85428834e-10 -1.23641400e-11 -6.09915479e-11 1.31263154e-30 1.12378207e-10 -2.12102443e-30] energy per atom = -3.911837687785703 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0