element(s): ['H', 'O'] AFLOW prototype label: A2B_oP36_19_6a_3a Parameter names: ['a', 'b/a', 'c/a', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['8.1191', '0.48961092', '1.026296', '0.83845746', '0.47836404', '0.96628547', '0.79578162', '0.76492415', '0.093553911', '0.46884529', '0.31664231', '0.77254463', '0.32596556', '0.39780952', '0.65311513', '0.47422216', '0.58779072', '0.28548628', '0.41136067', '0.86541171', '0.41356467', '0.74759139', '0.62405845', '0.0067511032', '0.38746532', '0.49611754', '0.74525964', '0.51092873', '0.76730654', '0.36110249'] Parameter values for parameter set 1: ['8.2589', '0.9950962', '0.48077831', '0.097305262', '0.70813356', '0.26530607', '0.051989085', '0.83803108', '0.98263773', '0.71892355', '0.5253079', '0.42594557', '0.57438272', '0.4072474', '0.35812944', '0.65035836', '0.16965877', '0.89276677', '0.77331858', '0.030999137', '0.81230787', '0.0065604222', '0.74885543', '0.1238067', '0.63829749', '0.49584252', '0.24923831', '0.74486096', '0.11131757', '0.99185725'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O'] representative atom coordinates = [[0.83845746 0.47836404 0.96628547] [0.79578162 0.76492415 0.09355391] [0.46884529 0.31664231 0.77254463] [0.32596556 0.39780952 0.65311513] [0.47422216 0.58779072 0.28548628] [0.41136067 0.86541171 0.41356467] [0.74759139 0.62405845 0.0067511 ] [0.38746532 0.49611754 0.74525964] [0.51092873 0.76730654 0.36110249]] spacegroup = 19 cell = [[8.1191, 0, 0], [0, 3.9752, 0], [0, 0, 8.3326]] ========================================= Step Time Energy fmax BFGS: 0 23:24:57 -121.042352 10.1351 BFGS: 1 23:24:58 -123.475535 1.5140 BFGS: 2 23:24:58 -123.683288 0.7436 BFGS: 3 23:24:59 -123.734777 0.4061 BFGS: 4 23:24:59 -123.796687 0.2949 BFGS: 5 23:24:59 -123.822741 0.3866 BFGS: 6 23:25:00 -123.851160 0.4787 BFGS: 7 23:25:02 -123.884896 0.4370 BFGS: 8 23:25:03 -123.940993 0.4001 BFGS: 9 23:25:04 -123.992917 0.4203 BFGS: 10 23:25:04 -124.036074 0.6936 BFGS: 11 23:25:05 -124.073808 0.5355 BFGS: 12 23:25:07 -124.108719 0.6134 BFGS: 13 23:25:08 -124.144288 0.5635 BFGS: 14 23:25:08 -124.181975 0.4540 BFGS: 15 23:25:08 -124.216396 0.3819 BFGS: 16 23:25:09 -124.247528 0.3418 BFGS: 17 23:25:09 -124.281871 0.3022 BFGS: 18 23:25:10 -124.312935 0.3521 BFGS: 19 23:25:10 -124.343697 0.3916 BFGS: 20 23:25:11 -124.374514 0.4278 BFGS: 21 23:25:11 -124.405548 0.4674 BFGS: 22 23:25:12 -124.437020 0.5592 BFGS: 23 23:25:12 -124.468793 0.6534 BFGS: 24 23:25:13 -124.501081 0.7445 BFGS: 25 23:25:13 -124.533701 0.8291 BFGS: 26 23:25:13 -124.566988 0.9062 BFGS: 27 23:25:14 -124.600719 1.0736 BFGS: 28 23:25:14 -124.629333 1.0147 BFGS: 29 23:25:14 -124.661962 1.1606 BFGS: 30 23:25:15 -124.691639 1.0871 BFGS: 31 23:25:15 -124.723862 1.1955 BFGS: 32 23:25:15 -124.756975 1.1911 BFGS: 33 23:25:16 -124.789502 1.1735 BFGS: 34 23:25:17 -124.823487 1.1427 BFGS: 35 23:25:17 -124.853599 1.1065 BFGS: 36 23:25:17 -124.887100 1.0624 BFGS: 37 23:25:18 -124.918004 1.0466 BFGS: 38 23:25:18 -124.949783 1.0027 BFGS: 39 23:25:19 -124.979122 0.9707 BFGS: 40 23:25:19 -125.005698 0.9103 BFGS: 41 23:25:20 -125.032445 0.8759 BFGS: 42 23:25:20 -125.059035 0.8041 BFGS: 43 23:25:21 -125.083579 0.7670 BFGS: 44 23:25:21 -125.107409 0.6900 BFGS: 45 23:25:22 -125.129510 0.6545 BFGS: 46 23:25:22 -125.150550 0.5793 BFGS: 47 23:25:23 -125.170543 0.5447 BFGS: 48 23:25:23 -125.188993 0.4820 BFGS: 49 23:25:23 -125.207491 0.4377 BFGS: 50 23:25:24 -125.223622 0.4069 BFGS: 51 23:25:25 -125.239138 0.3726 BFGS: 52 23:25:25 -125.253837 0.3578 BFGS: 53 23:25:26 -125.269135 0.3560 BFGS: 54 23:25:26 -125.283208 0.3529 BFGS: 55 23:25:27 -125.297506 0.3507 BFGS: 56 23:25:27 -125.311263 0.3478 BFGS: 57 23:25:27 -125.325060 0.3452 BFGS: 58 23:25:28 -125.338638 0.3423 BFGS: 59 23:25:28 -125.352421 0.3393 BFGS: 60 23:25:29 -125.366125 0.3364 BFGS: 61 23:25:29 -125.380176 0.3331 BFGS: 62 23:25:30 -125.394214 0.3298 BFGS: 63 23:25:30 -125.408816 0.3262 BFGS: 64 23:25:31 -125.423330 0.3224 BFGS: 65 23:25:31 -125.438701 0.3187 BFGS: 66 23:25:32 -125.453731 0.3138 BFGS: 67 23:25:32 -125.470072 0.3103 BFGS: 68 23:25:32 -125.485653 0.3039 BFGS: 69 23:25:33 -125.502892 0.3003 BFGS: 70 23:25:33 -125.519335 0.2926 BFGS: 71 23:25:34 -125.537334 0.2878 BFGS: 72 23:25:34 -125.554921 0.2788 BFGS: 73 23:25:35 -125.573792 0.2721 BFGS: 74 23:25:35 -125.592568 0.2614 BFGS: 75 23:25:36 -125.612487 0.2522 BFGS: 76 23:25:36 -125.632461 0.2381 BFGS: 77 23:25:36 -125.653666 0.2246 BFGS: 78 23:25:37 -125.674938 0.2157 BFGS: 79 23:25:37 -125.698125 0.2581 BFGS: 80 23:25:38 -125.721984 0.3000 BFGS: 81 23:25:38 -125.751099 0.3663 BFGS: 82 23:25:39 -125.776235 0.2846 BFGS: 83 23:25:39 -125.795069 0.3237 BFGS: 84 23:25:39 -125.815277 0.4210 BFGS: 85 23:25:40 -125.832276 0.4938 BFGS: 86 23:25:41 -125.853373 0.5047 BFGS: 87 23:25:41 -125.876362 0.5065 BFGS: 88 23:25:41 -125.901895 0.4594 BFGS: 89 23:25:42 -125.927617 0.4080 BFGS: 90 23:25:42 -125.954520 0.3089 BFGS: 91 23:25:43 -125.981150 0.2169 BFGS: 92 23:25:43 -126.008532 0.2951 BFGS: 93 23:25:43 -126.030505 0.5797 BFGS: 94 23:25:44 -126.048946 0.6190 BFGS: 95 23:25:45 -126.065134 0.5837 BFGS: 96 23:25:45 -126.080294 0.5433 BFGS: 97 23:25:46 -126.094221 0.4912 BFGS: 98 23:25:46 -126.107455 0.4603 BFGS: 99 23:25:47 -126.119633 0.4097 BFGS: 100 23:25:47 -126.131177 0.3884 BFGS: 101 23:25:47 -126.142016 0.3369 BFGS: 102 23:25:48 -126.152293 0.3275 BFGS: 103 23:25:48 -126.162101 0.2764 BFGS: 104 23:25:49 -126.171443 0.2769 BFGS: 105 23:25:49 -126.180499 0.2294 BFGS: 106 23:25:50 -126.189192 0.2335 BFGS: 107 23:25:50 -126.197737 0.1935 BFGS: 108 23:25:50 -126.206026 0.1972 BFGS: 109 23:25:51 -126.214268 0.1641 BFGS: 110 23:25:51 -126.222343 0.1685 BFGS: 111 23:25:52 -126.230452 0.1546 BFGS: 112 23:25:52 -126.238444 0.1618 BFGS: 113 23:25:52 -126.246544 0.1638 BFGS: 114 23:25:53 -126.254541 0.1690 BFGS: 115 23:25:53 -126.262713 0.1689 BFGS: 116 23:25:54 -126.270779 0.1722 BFGS: 117 23:25:54 -126.279072 0.1703 BFGS: 118 23:25:55 -126.287269 0.1716 BFGS: 119 23:25:55 -126.295762 0.1680 BFGS: 120 23:25:55 -126.304085 0.1687 BFGS: 121 23:25:56 -126.312693 0.1624 BFGS: 122 23:25:56 -126.321168 0.1614 BFGS: 123 23:25:57 -126.329885 0.1528 BFGS: 124 23:25:57 -126.338450 0.1498 BFGS: 125 23:25:58 -126.347064 0.1421 BFGS: 126 23:25:58 -126.355848 0.1320 BFGS: 127 23:25:58 -126.364212 0.1278 BFGS: 128 23:25:59 -126.373256 0.1101 BFGS: 129 23:25:59 -126.381010 0.1096 BFGS: 130 23:26:00 -126.389736 0.0970 BFGS: 131 23:26:00 -126.397345 0.1272 BFGS: 132 23:26:00 -126.405186 0.0977 BFGS: 133 23:26:01 -126.413025 0.2092 BFGS: 134 23:26:01 -126.420362 0.1133 BFGS: 135 23:26:02 -126.427597 0.2472 BFGS: 136 23:26:02 -126.435376 0.1109 BFGS: 137 23:26:03 -126.444511 0.2425 BFGS: 138 23:26:03 -126.453652 0.2277 BFGS: 139 23:26:03 -126.461098 0.2721 BFGS: 140 23:26:04 -126.468281 0.2898 BFGS: 141 23:26:04 -126.475591 0.2948 BFGS: 142 23:26:05 -126.483037 0.3073 BFGS: 143 23:26:05 -126.490628 0.3140 BFGS: 144 23:26:05 -126.498373 0.3128 BFGS: 145 23:26:06 -126.506320 0.3067 BFGS: 146 23:26:06 -126.514393 0.2908 BFGS: 147 23:26:07 -126.523174 0.2728 BFGS: 148 23:26:07 -126.530747 0.2462 BFGS: 149 23:26:08 -126.540385 0.3597 BFGS: 150 23:26:08 -126.544833 0.4096 BFGS: 151 23:26:08 -126.554016 0.2737 BFGS: 152 23:26:09 -126.563125 0.1963 BFGS: 153 23:26:09 -126.571083 0.2304 BFGS: 154 23:26:10 -126.579881 0.2211 BFGS: 155 23:26:10 -126.587536 0.2085 BFGS: 156 23:26:10 -126.594780 0.1773 BFGS: 157 23:26:11 -126.600806 0.1545 BFGS: 158 23:26:11 -126.606216 0.1284 BFGS: 159 23:26:12 -126.610832 0.1139 BFGS: 160 23:26:12 -126.615029 0.1113 BFGS: 161 23:26:12 -126.618705 0.1089 BFGS: 162 23:26:13 -126.622174 0.1118 BFGS: 163 23:26:13 -126.625317 0.1121 BFGS: 164 23:26:13 -126.628528 0.1165 BFGS: 165 23:26:14 -126.631489 0.1182 BFGS: 166 23:26:14 -126.634733 0.1250 BFGS: 167 23:26:14 -126.637930 0.1191 BFGS: 168 23:26:15 -126.641717 0.1084 BFGS: 169 23:26:15 -126.646688 0.1318 BFGS: 170 23:26:15 -126.651938 0.1195 BFGS: 171 23:26:16 -126.660067 0.2926 BFGS: 172 23:26:16 -126.665035 0.1634 BFGS: 173 23:26:17 -126.673814 0.3497 BFGS: 174 23:26:17 -126.682674 0.4517 BFGS: 175 23:26:17 -126.688157 0.2268 BFGS: 176 23:26:18 -126.693535 0.1833 BFGS: 177 23:26:18 -126.696273 0.1979 BFGS: 178 23:26:19 -126.698671 0.1905 BFGS: 179 23:26:19 -126.703090 0.2027 BFGS: 180 23:26:19 -126.709295 0.3228 BFGS: 181 23:26:20 -126.717916 0.1712 BFGS: 182 23:26:20 -126.722851 0.3598 BFGS: 183 23:26:20 -126.725603 0.1500 BFGS: 184 23:26:21 -126.727432 0.1087 BFGS: 185 23:26:21 -126.728825 0.1295 BFGS: 186 23:26:22 -126.730305 0.1277 BFGS: 187 23:26:22 -126.732456 0.1481 BFGS: 188 23:26:22 -126.734058 0.1572 BFGS: 189 23:26:23 -126.734895 0.0814 BFGS: 190 23:26:23 -126.735953 0.1559 BFGS: 191 23:26:24 -126.737577 0.1820 BFGS: 192 23:26:24 -126.744510 0.1743 BFGS: 193 23:26:24 -126.749327 0.2302 BFGS: 194 23:26:25 -126.751261 0.1343 BFGS: 195 23:26:25 -126.752883 0.2611 BFGS: 196 23:26:26 -126.754507 0.1102 BFGS: 197 23:26:26 -126.756402 0.1061 BFGS: 198 23:26:26 -126.758972 0.0689 BFGS: 199 23:26:27 -126.760105 0.0587 BFGS: 200 23:26:27 -126.760979 0.0632 BFGS: 201 23:26:28 -126.762684 0.0937 BFGS: 202 23:26:28 -126.764009 0.0879 BFGS: 203 23:26:28 -126.766349 0.1575 BFGS: 204 23:26:29 -126.768642 0.0950 BFGS: 205 23:26:29 -126.769793 0.0443 BFGS: 206 23:26:29 -126.770177 0.0586 BFGS: 207 23:26:30 -126.770390 0.0624 BFGS: 208 23:26:30 -126.770775 0.0699 BFGS: 209 23:26:31 -126.771780 0.1198 BFGS: 210 23:26:31 -126.773622 0.1692 BFGS: 211 23:26:32 -126.776252 0.1794 BFGS: 212 23:26:32 -126.778383 0.0961 BFGS: 213 23:26:32 -126.779387 0.0464 BFGS: 214 23:26:33 -126.779856 0.0684 BFGS: 215 23:26:33 -126.781020 0.1057 BFGS: 216 23:26:34 -126.782877 0.1483 BFGS: 217 23:26:34 -126.785718 0.1944 BFGS: 218 23:26:34 -126.790053 0.1857 BFGS: 219 23:26:35 -126.792217 0.1479 BFGS: 220 23:26:35 -126.793240 0.0684 BFGS: 221 23:26:36 -126.793692 0.0649 BFGS: 222 23:26:36 -126.793979 0.0758 BFGS: 223 23:26:37 -126.794760 0.0488 BFGS: 224 23:26:37 -126.795508 0.0397 BFGS: 225 23:26:38 -126.796375 0.0521 BFGS: 226 23:26:38 -126.797010 0.0931 BFGS: 227 23:26:39 -126.798027 0.1413 BFGS: 228 23:26:39 -126.799718 0.1875 BFGS: 229 23:26:40 -126.803079 0.2400 BFGS: 230 23:26:40 -126.808225 0.2684 BFGS: 231 23:26:41 -126.813631 0.2704 BFGS: 232 23:26:41 -126.815829 0.3499 BFGS: 233 23:26:42 -126.821111 0.1065 BFGS: 234 23:26:42 -126.822738 0.4515 BFGS: 235 23:26:42 -126.826263 0.1251 BFGS: 236 23:26:43 -126.827060 0.0623 BFGS: 237 23:26:43 -126.827893 0.0457 BFGS: 238 23:26:43 -126.828452 0.0503 BFGS: 239 23:26:44 -126.828912 0.0730 BFGS: 240 23:26:44 -126.829485 0.0596 BFGS: 241 23:26:45 -126.830506 0.0642 BFGS: 242 23:26:45 -126.832000 0.0861 BFGS: 243 23:26:45 -126.833501 0.1052 BFGS: 244 23:26:46 -126.834699 0.1175 BFGS: 245 23:26:46 -126.835578 0.1131 BFGS: 246 23:26:46 -126.836399 0.0898 BFGS: 247 23:26:47 -126.837234 0.0889 BFGS: 248 23:26:47 -126.838217 0.1131 BFGS: 249 23:26:48 -126.839554 0.1234 BFGS: 250 23:26:48 -126.841043 0.1299 BFGS: 251 23:26:48 -126.842229 0.1040 BFGS: 252 23:26:49 -126.843049 0.0913 BFGS: 253 23:26:49 -126.843787 0.1151 BFGS: 254 23:26:50 -126.844653 0.1376 BFGS: 255 23:26:50 -126.845356 0.1199 BFGS: 256 23:26:51 -126.846158 0.0907 BFGS: 257 23:26:51 -126.846743 0.0412 BFGS: 258 23:26:52 -126.846999 0.0611 BFGS: 259 23:26:52 -126.847160 0.0256 BFGS: 260 23:26:53 -126.847307 0.0453 BFGS: 261 23:26:53 -126.847496 0.0690 BFGS: 262 23:26:54 -126.847857 0.0785 BFGS: 263 23:26:54 -126.848468 0.0788 BFGS: 264 23:26:55 -126.849562 0.1066 BFGS: 265 23:26:55 -126.850894 0.1045 BFGS: 266 23:26:56 -126.852967 0.2058 BFGS: 267 23:26:56 -126.854485 0.0835 BFGS: 268 23:26:57 -126.855853 0.0616 BFGS: 269 23:26:57 -126.856375 0.0528 BFGS: 270 23:26:57 -126.856600 0.0387 BFGS: 271 23:26:58 -126.856788 0.0182 BFGS: 272 23:26:58 -126.856870 0.0171 BFGS: 273 23:26:59 -126.857033 0.0235 BFGS: 274 23:26:59 -126.857251 0.0425 BFGS: 275 23:27:00 -126.857804 0.0651 BFGS: 276 23:27:00 -126.858503 0.1178 BFGS: 277 23:27:01 -126.859471 0.1354 BFGS: 278 23:27:01 -126.860697 0.1726 BFGS: 279 23:27:01 -126.862777 0.1735 BFGS: 280 23:27:02 -126.864872 0.1362 BFGS: 281 23:27:02 -126.865541 0.1936 BFGS: 282 23:27:02 -126.866161 0.0537 BFGS: 283 23:27:03 -126.865904 0.1763 BFGS: 284 23:27:04 -126.866408 0.0364 BFGS: 285 23:27:04 -126.866465 0.0276 BFGS: 286 23:27:05 -126.866582 0.0228 BFGS: 287 23:27:05 -126.867038 0.0440 BFGS: 288 23:27:06 -126.867299 0.0377 BFGS: 289 23:27:06 -126.867855 0.0419 BFGS: 290 23:27:06 -126.868467 0.0724 BFGS: 291 23:27:07 -126.869281 0.0468 BFGS: 292 23:27:07 -126.870384 0.2213 BFGS: 293 23:27:08 -126.871088 0.0738 BFGS: 294 23:27:08 -126.872341 0.0993 BFGS: 295 23:27:09 -126.873799 0.0731 BFGS: 296 23:27:09 -126.874763 0.1017 BFGS: 297 23:27:10 -126.875581 0.0455 BFGS: 298 23:27:10 -126.875806 0.0127 BFGS: 299 23:27:11 -126.875860 0.0094 BFGS: 300 23:27:12 -126.875889 0.0117 BFGS: 301 23:27:12 -126.875909 0.0137 BFGS: 302 23:27:13 -126.875925 0.0147 BFGS: 303 23:27:14 -126.875970 0.0180 BFGS: 304 23:27:14 -126.876021 0.0202 BFGS: 305 23:27:15 -126.876138 0.0332 BFGS: 306 23:27:16 -126.876324 0.0560 BFGS: 307 23:27:16 -126.876629 0.0847 BFGS: 308 23:27:17 -126.877074 0.1012 BFGS: 309 23:27:17 -126.877622 0.0838 BFGS: 310 23:27:18 -126.878124 0.0689 BFGS: 311 23:27:18 -126.878754 0.0747 BFGS: 312 23:27:19 -126.879350 0.0789 BFGS: 313 23:27:19 -126.879931 0.0786 BFGS: 314 23:27:20 -126.880496 0.0798 BFGS: 315 23:27:20 -126.881006 0.0791 BFGS: 316 23:27:21 -126.881481 0.0837 BFGS: 317 23:27:22 -126.881897 0.0792 BFGS: 318 23:27:22 -126.882282 0.0794 BFGS: 319 23:27:23 -126.882625 0.0738 BFGS: 320 23:27:24 -126.882911 0.0665 BFGS: 321 23:27:24 -126.883146 0.0532 BFGS: 322 23:27:25 -126.883339 0.0409 BFGS: 323 23:27:25 -126.883472 0.0242 BFGS: 324 23:27:26 -126.883564 0.0215 BFGS: 325 23:27:26 -126.883594 0.0294 BFGS: 326 23:27:27 -126.883583 0.0382 BFGS: 327 23:27:27 -126.883687 0.0271 BFGS: 328 23:27:28 -126.883788 0.0395 BFGS: 329 23:27:28 -126.883939 0.0470 BFGS: 330 23:27:29 -126.884143 0.0297 BFGS: 331 23:27:29 -126.884362 0.0338 BFGS: 332 23:27:30 -126.884629 0.0477 BFGS: 333 23:27:30 -126.884936 0.0581 BFGS: 334 23:27:31 -126.885291 0.0661 BFGS: 335 23:27:32 -126.885692 0.0726 BFGS: 336 23:27:32 -126.886128 0.0762 BFGS: 337 23:27:33 -126.886590 0.0804 BFGS: 338 23:27:33 -126.887134 0.0823 BFGS: 339 23:27:34 -126.887559 0.0848 BFGS: 340 23:27:35 -126.888169 0.0848 BFGS: 341 23:27:35 -126.888651 0.0847 BFGS: 342 23:27:36 -126.889193 0.0886 BFGS: 343 23:27:36 -126.889783 0.0754 BFGS: 344 23:27:37 -126.890287 0.0813 BFGS: 345 23:27:37 -126.890884 0.0707 BFGS: 346 23:27:38 -126.891364 0.0771 BFGS: 347 23:27:38 -126.891913 0.0694 BFGS: 348 23:27:39 -126.892325 0.0746 BFGS: 349 23:27:40 -126.892815 0.0691 BFGS: 350 23:27:40 -126.893200 0.0733 BFGS: 351 23:27:40 -126.893603 0.0700 BFGS: 352 23:27:41 -126.893913 0.0671 BFGS: 353 23:27:42 -126.894216 0.0689 BFGS: 354 23:27:42 -126.894460 0.0564 BFGS: 355 23:27:43 -126.894663 0.0621 BFGS: 356 23:27:43 -126.894850 0.0426 BFGS: 357 23:27:43 -126.894956 0.0573 BFGS: 358 23:27:44 -126.895081 0.0337 BFGS: 359 23:27:44 -126.895144 0.0406 BFGS: 360 23:27:45 -126.895233 0.0360 BFGS: 361 23:27:46 -126.895312 0.0185 BFGS: 362 23:27:46 -126.895433 0.0288 BFGS: 363 23:27:47 -126.895616 0.0230 BFGS: 364 23:27:48 -126.895760 0.0339 BFGS: 365 23:27:48 -126.895934 0.0462 BFGS: 366 23:27:49 -126.896028 0.0429 BFGS: 367 23:27:49 -126.896262 0.0557 BFGS: 368 23:27:50 -126.896513 0.0478 BFGS: 369 23:27:50 -126.896737 0.0532 BFGS: 370 23:27:51 -126.896900 0.0579 BFGS: 371 23:27:51 -126.897120 0.0588 BFGS: 372 23:27:52 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Maximum force component: 1.2966989158466515e-07 eV/Angstrom Maximum stress component: 4.377281700140647e-09 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 = [[0.62932774 0.58721652 0.09084821] [0.87067226 0.41278348 0.59084821] [0.37067226 0.08721652 0.40915179] [0.12932774 0.91278348 0.90915179] [0.79051236 0.78207672 0.00851847] [0.70948764 0.21792328 0.50851847] [0.20948764 0.28207672 0.49148153] [0.29051236 0.71792328 0.99148153] [0.36681519 0.11126575 0.74120292] [0.13318481 0.88873425 0.24120292] [0.63318481 0.61126575 0.75879708] [0.86681519 0.38873425 0.25879708] [0.32009129 0.4397017 0.76382913] [0.17990871 0.5602983 0.26382913] [0.67990871 0.9397017 0.73617087] [0.82009129 0.0602983 0.23617087] [0.51048283 0.58446354 0.33412376] [0.98951717 0.41553646 0.83412376] [0.48951717 0.08446354 0.16587624] [0.01048283 0.91553646 0.66587624] [0.65464162 0.74363895 0.44539298] [0.84535838 0.25636105 0.94539298] [0.34535838 0.24363895 0.05460702] [0.15464162 0.75636105 0.55460702] [0.63943449 0.73627218 0.01519378] [0.86056551 0.26372782 0.51519378] [0.36056551 0.23627218 0.48480622] [0.13943449 0.76372782 0.98480622] [0.36431991 0.26377911 0.81550985] [0.13568009 0.73622089 0.31550985] [0.63568009 0.76377911 0.68449015] [0.86431991 0.23622089 0.18449015] [0.61844262 0.73654717 0.34193883] [0.88155738 0.26345283 0.84193883] [0.38155738 0.23654717 0.15806117] [0.11844262 0.76345283 0.65806117]] cellpar = Cell([6.6223815204509755, 4.8223567927350155, 9.643367652047267]) forces = [[-8.31854908e-09 1.04240427e-07 -9.52087712e-08] [ 8.31854908e-09 -1.04240427e-07 -9.52087712e-08] [ 8.31854908e-09 1.04240427e-07 9.52087712e-08] [-8.31854908e-09 -1.04240427e-07 9.52087712e-08] [-8.16359995e-08 -9.37451458e-09 -1.14507168e-08] [ 8.16359995e-08 9.37451458e-09 -1.14507168e-08] [ 8.16359995e-08 -9.37451458e-09 1.14507168e-08] [-8.16359995e-08 9.37451458e-09 1.14507168e-08] [ 1.53760032e-09 1.25488364e-08 4.32405831e-09] [-1.53760032e-09 -1.25488364e-08 4.32405831e-09] [-1.53760032e-09 1.25488364e-08 -4.32405831e-09] [ 1.53760032e-09 -1.25488364e-08 -4.32405831e-09] [ 2.11296054e-08 -5.41992685e-08 2.92502975e-08] [-2.11296054e-08 5.41992685e-08 2.92502975e-08] [-2.11296054e-08 -5.41992685e-08 -2.92502975e-08] [ 2.11296054e-08 5.41992685e-08 -2.92502975e-08] [ 1.46484126e-08 4.11041171e-09 1.05990145e-09] [-1.46484126e-08 -4.11041171e-09 1.05990145e-09] [-1.46484126e-08 4.11041171e-09 -1.05990145e-09] [ 1.46484126e-08 -4.11041171e-09 -1.05990145e-09] [-1.42538151e-08 -7.63825174e-09 -7.51038840e-08] [ 1.42538151e-08 7.63825174e-09 -7.51038840e-08] [ 1.42538151e-08 -7.63825174e-09 7.51038840e-08] [-1.42538151e-08 7.63825174e-09 7.51038840e-08] [ 9.30261365e-08 -1.13705233e-07 1.29669892e-07] [-9.30261365e-08 1.13705233e-07 1.29669892e-07] [-9.30261365e-08 -1.13705233e-07 -1.29669892e-07] [ 9.30261365e-08 1.13705233e-07 -1.29669892e-07] [-4.21278593e-08 4.18161409e-08 -3.19766187e-08] [ 4.21278593e-08 -4.18161409e-08 -3.19766187e-08] [ 4.21278593e-08 4.18161409e-08 3.19766187e-08] [-4.21278593e-08 -4.18161409e-08 3.19766187e-08] [ 1.63040222e-10 1.67798042e-08 7.86041514e-08] [-1.63040222e-10 -1.67798042e-08 7.86041514e-08] [-1.63040222e-10 1.67798042e-08 -7.86041514e-08] [ 1.63040222e-10 -1.67798042e-08 -7.86041514e-08]] stress = [2.96770156e-09 3.24301711e-09 4.37728170e-09 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.5015220406150465 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O'] representative atom coordinates = [[0.09730526 0.70813356 0.26530607] [0.05198908 0.83803108 0.98263773] [0.71892355 0.5253079 0.42594557] [0.57438272 0.4072474 0.35812944] [0.65035836 0.16965877 0.89276677] [0.77331858 0.03099914 0.81230787] [0.00656042 0.74885543 0.1238067 ] [0.63829749 0.49584252 0.24923831] [0.74486096 0.11131757 0.99185725]] spacegroup = 19 cell = [[8.2589, 0, 0], [0, 8.2184, 0], [0, 0, 3.9707]] ========================================= Step Time Energy fmax BFGS: 0 00:02:13 -119.724481 10.3779 BFGS: 1 00:02:13 -123.547356 1.3899 BFGS: 2 00:02:14 -123.713719 0.6994 BFGS: 3 00:02:14 -123.774218 0.3896 BFGS: 4 00:02:14 -123.799463 0.3522 BFGS: 5 00:02:14 -123.813883 0.3118 BFGS: 6 00:02:14 -123.828329 0.2737 BFGS: 7 00:02:15 -123.857539 0.4269 BFGS: 8 00:02:15 -123.889482 0.4994 BFGS: 9 00:02:15 -123.924718 0.5340 BFGS: 10 00:02:15 -123.962672 0.5607 BFGS: 11 00:02:15 -124.002557 0.5920 BFGS: 12 00:02:15 -124.043669 0.6054 BFGS: 13 00:02:15 -124.085403 0.6018 BFGS: 14 00:02:15 -124.127503 0.6026 BFGS: 15 00:02:15 -124.169514 0.6313 BFGS: 16 00:02:15 -124.211636 0.6550 BFGS: 17 00:02:16 -124.253873 0.6737 BFGS: 18 00:02:16 -124.296426 0.6872 BFGS: 19 00:02:16 -124.339584 0.6943 BFGS: 20 00:02:16 -124.383007 0.6936 BFGS: 21 00:02:16 -124.426540 0.6836 BFGS: 22 00:02:16 -124.468081 0.6630 BFGS: 23 00:02:16 -124.510446 0.6328 BFGS: 24 00:02:16 -124.551642 0.5977 BFGS: 25 00:02:16 -124.591086 0.5796 BFGS: 26 00:02:16 -124.628070 0.5568 BFGS: 27 00:02:16 -124.662708 0.5305 BFGS: 28 00:02:16 -124.693649 0.5030 BFGS: 29 00:02:17 -124.723441 0.4756 BFGS: 30 00:02:17 -124.751284 0.4486 BFGS: 31 00:02:17 -124.777811 0.4221 BFGS: 32 00:02:17 -124.802991 0.3979 BFGS: 33 00:02:17 -124.826800 0.3727 BFGS: 34 00:02:17 -124.850385 0.3532 BFGS: 35 00:02:17 -124.874194 0.3268 BFGS: 36 00:02:17 -124.896772 0.3122 BFGS: 37 00:02:17 -124.920206 0.2884 BFGS: 38 00:02:18 -124.942436 0.3037 BFGS: 39 00:02:18 -124.965430 0.3179 BFGS: 40 00:02:18 -124.987845 0.3308 BFGS: 41 00:02:18 -125.010671 0.3426 BFGS: 42 00:02:18 -125.033331 0.3525 BFGS: 43 00:02:18 -125.056266 0.3615 BFGS: 44 00:02:18 -125.079111 0.3686 BFGS: 45 00:02:18 -125.102294 0.3750 BFGS: 46 00:02:18 -125.125630 0.3790 BFGS: 47 00:02:19 -125.149118 0.3832 BFGS: 48 00:02:19 -125.172663 0.3848 BFGS: 49 00:02:19 -125.196562 0.3876 BFGS: 50 00:02:19 -125.219770 0.3859 BFGS: 51 00:02:19 -125.243137 0.3878 BFGS: 52 00:02:19 -125.264733 0.3871 BFGS: 53 00:02:19 -125.288926 0.3854 BFGS: 54 00:02:19 -125.312703 0.3813 BFGS: 55 00:02:19 -125.336732 0.3774 BFGS: 56 00:02:19 -125.360468 0.3720 BFGS: 57 00:02:19 -125.384357 0.3666 BFGS: 58 00:02:20 -125.407801 0.3599 BFGS: 59 00:02:20 -125.431471 0.3532 BFGS: 60 00:02:20 -125.454395 0.3452 BFGS: 61 00:02:20 -125.477702 0.3375 BFGS: 62 00:02:20 -125.499997 0.3284 BFGS: 63 00:02:20 -125.522846 0.3196 BFGS: 64 00:02:20 -125.542755 0.3101 BFGS: 65 00:02:20 -125.564766 0.3010 BFGS: 66 00:02:20 -125.585771 0.2901 BFGS: 67 00:02:20 -125.606880 0.2795 BFGS: 68 00:02:20 -125.626842 0.2778 BFGS: 69 00:02:20 -125.646994 0.2563 BFGS: 70 00:02:20 -125.665719 0.2648 BFGS: 71 00:02:20 -125.684726 0.2375 BFGS: 72 00:02:20 -125.702170 0.2494 BFGS: 73 00:02:21 -125.719854 0.2209 BFGS: 74 00:02:21 -125.736064 0.2327 BFGS: 75 00:02:21 -125.752307 0.2056 BFGS: 76 00:02:21 -125.767205 0.2153 BFGS: 77 00:02:21 -125.781973 0.1908 BFGS: 78 00:02:21 -125.795466 0.2017 BFGS: 79 00:02:21 -125.808739 0.1749 BFGS: 80 00:02:21 -125.820770 0.1874 BFGS: 81 00:02:21 -125.832567 0.1599 BFGS: 82 00:02:21 -125.843184 0.1722 BFGS: 83 00:02:21 -125.853543 0.1461 BFGS: 84 00:02:21 -125.862795 0.1561 BFGS: 85 00:02:21 -125.871817 0.1330 BFGS: 86 00:02:21 -125.879777 0.1407 BFGS: 87 00:02:21 -125.887643 0.1210 BFGS: 88 00:02:21 -125.894442 0.1312 BFGS: 89 00:02:21 -125.901255 0.1126 BFGS: 90 00:02:21 -125.907125 0.1196 BFGS: 91 00:02:21 -125.912929 0.1045 BFGS: 92 00:02:21 -125.918146 0.1052 BFGS: 93 00:02:22 -125.923214 0.0960 BFGS: 94 00:02:22 -125.927965 0.0932 BFGS: 95 00:02:22 -125.932538 0.0857 BFGS: 96 00:02:22 -125.936953 0.0820 BFGS: 97 00:02:22 -125.941243 0.0814 BFGS: 98 00:02:22 -125.945516 0.0834 BFGS: 99 00:02:22 -125.949674 0.0833 BFGS: 100 00:02:22 -125.953985 0.0860 BFGS: 101 00:02:22 -125.958065 0.0849 BFGS: 102 00:02:22 -125.962533 0.0875 BFGS: 103 00:02:22 -125.966619 0.0862 BFGS: 104 00:02:22 -125.971150 0.0873 BFGS: 105 00:02:22 -125.975498 0.0870 BFGS: 106 00:02:22 -125.980171 0.0872 BFGS: 107 00:02:22 -125.984826 0.0871 BFGS: 108 00:02:22 -125.989750 0.0870 BFGS: 109 00:02:23 -125.994718 0.0869 BFGS: 110 00:02:23 -125.999949 0.0867 BFGS: 111 00:02:23 -126.005233 0.0865 BFGS: 112 00:02:23 -126.010804 0.0866 BFGS: 113 00:02:23 -126.016390 0.0866 BFGS: 114 00:02:23 -126.022346 0.0872 BFGS: 115 00:02:23 -126.028174 0.0886 BFGS: 116 00:02:23 -126.034605 0.0896 BFGS: 117 00:02:23 -126.040536 0.0927 BFGS: 118 00:02:23 -126.047447 0.0951 BFGS: 119 00:02:23 -126.053594 0.1006 BFGS: 120 00:02:23 -126.060759 0.1050 BFGS: 121 00:02:24 -126.067479 0.1134 BFGS: 122 00:02:24 -126.075134 0.1196 BFGS: 123 00:02:24 -126.082631 0.1316 BFGS: 124 00:02:24 -126.091426 0.1401 BFGS: 125 00:02:24 -126.100212 0.1593 BFGS: 126 00:02:24 -126.112457 0.1754 BFGS: 127 00:02:24 -126.124508 0.2311 BFGS: 128 00:02:24 -126.139493 0.2728 BFGS: 129 00:02:24 -126.143138 0.5185 BFGS: 130 00:02:24 -126.155496 0.2502 BFGS: 131 00:02:24 -126.164863 0.3499 BFGS: 132 00:02:24 -126.173387 0.3556 BFGS: 133 00:02:24 -126.182393 0.3215 BFGS: 134 00:02:25 -126.191744 0.2719 BFGS: 135 00:02:25 -126.201117 0.1905 BFGS: 136 00:02:25 -126.210101 0.1109 BFGS: 137 00:02:25 -126.214738 0.0993 BFGS: 138 00:02:25 -126.222091 0.1488 BFGS: 139 00:02:25 -126.226875 0.1260 BFGS: 140 00:02:25 -126.231528 0.1314 BFGS: 141 00:02:25 -126.235622 0.1182 BFGS: 142 00:02:25 -126.239597 0.1252 BFGS: 143 00:02:25 -126.243142 0.1183 BFGS: 144 00:02:25 -126.246454 0.1241 BFGS: 145 00:02:25 -126.249396 0.1210 BFGS: 146 00:02:25 -126.252083 0.1250 BFGS: 147 00:02:26 -126.254461 0.1134 BFGS: 148 00:02:26 -126.256639 0.1179 BFGS: 149 00:02:26 -126.258607 0.0855 BFGS: 150 00:02:26 -126.260438 0.1202 BFGS: 151 00:02:26 -126.262247 0.0456 BFGS: 152 00:02:26 -126.263892 0.0968 BFGS: 153 00:02:26 -126.266381 0.1419 BFGS: 154 00:02:26 -126.269101 0.0814 BFGS: 155 00:02:26 -126.272588 0.1174 BFGS: 156 00:02:26 -126.274489 0.1370 BFGS: 157 00:02:26 -126.275741 0.1704 BFGS: 158 00:02:26 -126.276844 0.0732 BFGS: 159 00:02:26 -126.278102 0.1783 BFGS: 160 00:02:26 -126.280411 0.0895 BFGS: 161 00:02:26 -126.284363 0.1399 BFGS: 162 00:02:26 -126.286175 0.1211 BFGS: 163 00:02:26 -126.287488 0.0967 BFGS: 164 00:02:26 -126.288417 0.1028 BFGS: 165 00:02:27 -126.289122 0.1230 BFGS: 166 00:02:27 -126.289888 0.1070 BFGS: 167 00:02:27 -126.291216 0.0891 BFGS: 168 00:02:27 -126.293014 0.0773 BFGS: 169 00:02:27 -126.295244 0.0865 BFGS: 170 00:02:27 -126.298034 0.1012 BFGS: 171 00:02:27 -126.301278 0.1137 BFGS: 172 00:02:27 -126.305269 0.1310 BFGS: 173 00:02:27 -126.309648 0.1587 BFGS: 174 00:02:27 -126.315292 0.1652 BFGS: 175 00:02:27 -126.320675 0.2241 BFGS: 176 00:02:27 -126.328383 0.1921 BFGS: 177 00:02:27 -126.334864 0.2718 BFGS: 178 00:02:27 -126.344685 0.1778 BFGS: 179 00:02:28 -126.350646 0.2494 BFGS: 180 00:02:28 -126.358922 0.1174 BFGS: 181 00:02:28 -126.361236 0.2635 BFGS: 182 00:02:28 -126.362049 0.3800 BFGS: 183 00:02:28 -126.366898 0.1425 BFGS: 184 00:02:28 -126.370362 0.4019 BFGS: 185 00:02:28 -126.372711 0.5143 BFGS: 186 00:02:28 -126.378823 0.2127 BFGS: 187 00:02:28 -126.383116 0.1595 BFGS: 188 00:02:28 -126.399654 0.1752 BFGS: 189 00:02:28 -126.419786 0.1999 BFGS: 190 00:02:28 -126.430003 0.2699 BFGS: 191 00:02:28 -126.439003 0.2904 BFGS: 192 00:02:28 -126.446624 0.3086 BFGS: 193 00:02:28 -126.453643 0.3139 BFGS: 194 00:02:28 -126.460004 0.2966 BFGS: 195 00:02:28 -126.465965 0.2866 BFGS: 196 00:02:28 -126.471246 0.2553 BFGS: 197 00:02:28 -126.475977 0.2658 BFGS: 198 00:02:28 -126.479965 0.2291 BFGS: 199 00:02:29 -126.483277 0.2274 BFGS: 200 00:02:29 -126.486262 0.1698 BFGS: 201 00:02:29 -126.489001 0.1718 BFGS: 202 00:02:29 -126.492056 0.1728 BFGS: 203 00:02:29 -126.495301 0.1909 BFGS: 204 00:02:29 -126.499046 0.1889 BFGS: 205 00:02:29 -126.502955 0.2045 BFGS: 206 00:02:29 -126.507349 0.1993 BFGS: 207 00:02:29 -126.511635 0.2116 BFGS: 208 00:02:29 -126.516492 0.1995 BFGS: 209 00:02:29 -126.520754 0.2128 BFGS: 210 00:02:29 -126.525719 0.2040 BFGS: 211 00:02:29 -126.529832 0.2034 BFGS: 212 00:02:29 -126.534566 0.1961 BFGS: 213 00:02:29 -126.538498 0.1796 BFGS: 214 00:02:29 -126.542708 0.1976 BFGS: 215 00:02:29 -126.546651 0.1618 BFGS: 216 00:02:29 -126.549246 0.2262 BFGS: 217 00:02:29 -126.553457 0.2373 BFGS: 218 00:02:29 -126.556737 0.0917 BFGS: 219 00:02:30 -126.560713 0.0938 BFGS: 220 00:02:30 -126.563502 0.1036 BFGS: 221 00:02:30 -126.565693 0.1423 BFGS: 222 00:02:30 -126.568132 0.1202 BFGS: 223 00:02:30 -126.571220 0.1548 BFGS: 224 00:02:30 -126.574535 0.1627 BFGS: 225 00:02:30 -126.578942 0.1803 BFGS: 226 00:02:30 -126.584381 0.2378 BFGS: 227 00:02:30 -126.587770 0.1831 BFGS: 228 00:02:30 -126.591838 0.1814 BFGS: 229 00:02:30 -126.595825 0.1786 BFGS: 230 00:02:30 -126.598958 0.2182 BFGS: 231 00:02:30 -126.603109 0.2679 BFGS: 232 00:02:30 -126.607498 0.3147 BFGS: 233 00:02:30 -126.612765 0.3273 BFGS: 234 00:02:30 -126.617998 0.3013 BFGS: 235 00:02:30 -126.621750 0.1441 BFGS: 236 00:02:30 -126.624746 0.2160 BFGS: 237 00:02:30 -126.627006 0.1173 BFGS: 238 00:02:30 -126.628001 0.0555 BFGS: 239 00:02:30 -126.628939 0.1175 BFGS: 240 00:02:31 -126.629730 0.0772 BFGS: 241 00:02:31 -126.630473 0.0841 BFGS: 242 00:02:31 -126.631584 0.1083 BFGS: 243 00:02:31 -126.632500 0.1025 BFGS: 244 00:02:31 -126.633663 0.0841 BFGS: 245 00:02:31 -126.635222 0.0746 BFGS: 246 00:02:31 -126.637402 0.1320 BFGS: 247 00:02:31 -126.640071 0.1414 BFGS: 248 00:02:31 -126.641621 0.2392 BFGS: 249 00:02:31 -126.641379 0.2638 BFGS: 250 00:02:31 -126.643853 0.0751 BFGS: 251 00:02:31 -126.644550 0.0740 BFGS: 252 00:02:32 -126.647098 0.0522 BFGS: 253 00:02:32 -126.647744 0.0668 BFGS: 254 00:02:32 -126.648240 0.0865 BFGS: 255 00:02:32 -126.648780 0.1112 BFGS: 256 00:02:32 -126.649729 0.0932 BFGS: 257 00:02:32 -126.651628 0.0821 BFGS: 258 00:02:32 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0.0495 BFGS: 680 00:02:54 -126.966467 0.0247 BFGS: 681 00:02:54 -126.966550 0.0812 BFGS: 682 00:02:54 -126.966683 0.0835 BFGS: 683 00:02:54 -126.966863 0.0250 BFGS: 684 00:02:54 -126.967001 0.0605 BFGS: 685 00:02:54 -126.967168 0.0726 BFGS: 686 00:02:54 -126.967355 0.0250 BFGS: 687 00:02:54 -126.967439 0.1086 BFGS: 688 00:02:54 -126.967648 0.0220 BFGS: 689 00:02:54 -126.967757 0.0262 BFGS: 690 00:02:54 -126.967721 0.1315 BFGS: 691 00:02:54 -126.967893 0.0113 BFGS: 692 00:02:54 -126.967945 0.0143 BFGS: 693 00:02:54 -126.967947 0.0974 BFGS: 694 00:02:54 -126.968037 0.0179 BFGS: 695 00:02:55 -126.968068 0.0159 BFGS: 696 00:02:55 -126.968078 0.0638 BFGS: 697 00:02:55 -126.968127 0.0031 BFGS: 698 00:02:55 -126.968135 0.0045 BFGS: 699 00:02:55 -126.968136 0.0181 BFGS: 700 00:02:55 -126.968143 0.0042 BFGS: 701 00:02:55 -126.968146 0.0019 BFGS: 702 00:02:55 -126.968149 0.0008 BFGS: 703 00:02:55 -126.968150 0.0009 BFGS: 704 00:02:55 -126.968151 0.0007 BFGS: 705 00:02:55 -126.968151 0.0005 BFGS: 706 00:02:55 -126.968151 0.0003 BFGS: 707 00:02:55 -126.968150 0.0001 BFGS: 708 00:02:55 -126.968150 0.0000 BFGS: 709 00:02:55 -126.968150 0.0001 BFGS: 710 00:02:55 -126.968150 0.0000 BFGS: 711 00:02:55 -126.968150 0.0000 BFGS: 712 00:02:55 -126.968150 0.0000 BFGS: 713 00:02:56 -126.968150 0.0000 BFGS: 714 00:02:56 -126.968150 0.0000 BFGS: 715 00:02:56 -126.968150 0.0000 BFGS: 716 00:02:56 -126.968150 0.0000 BFGS: 717 00:02:56 -126.968150 0.0000 BFGS: 718 00:02:56 -126.968150 0.0000 BFGS: 719 00:02:56 -126.968150 0.0000 BFGS: 720 00:02:56 -126.968150 0.0000 BFGS: 721 00:02:56 -126.968150 0.0000 BFGS: 722 00:02:56 -126.968150 0.0000 BFGS: 723 00:02:56 -126.968150 0.0000 BFGS: 724 00:02:56 -126.968150 0.0000 BFGS: 725 00:02:56 -126.968150 0.0000 BFGS: 726 00:02:56 -126.968150 0.0000 Minimization converged after 726 steps. Maximum force component: 4.876191249174283e-09 eV/Angstrom Maximum stress component: 5.5077530556426776e-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 = [[0.94801777 0.68365099 0.28529604] [0.55198223 0.31634901 0.78529604] [0.05198223 0.18365099 0.21470396] [0.44801777 0.81634901 0.71470396] [0.93516887 0.84841865 0.084442 ] [0.56483113 0.15158135 0.584442 ] [0.06483113 0.34841865 0.415558 ] [0.43516887 0.65158135 0.915558 ] [0.67544746 0.64522771 0.2615351 ] [0.82455254 0.35477229 0.7615351 ] [0.32455254 0.14522771 0.2384649 ] [0.17544746 0.85477229 0.7384649 ] [0.63900256 0.46494253 0.31980686] [0.86099744 0.53505747 0.81980686] [0.36099744 0.96494253 0.18019314] [0.13900256 0.03505747 0.68019314] [0.79323273 0.1838234 0.29971483] [0.70676727 0.8161766 0.79971483] [0.20676727 0.6838234 0.20028517] [0.29323273 0.3161766 0.70028517] [0.77244946 0.08574708 0.93818251] [0.72755054 0.91425292 0.43818251] [0.22755054 0.58574708 0.56181749] [0.27244946 0.41425292 0.06181749] [0.88322329 0.75347509 0.15856298] [0.61677671 0.24652491 0.65856298] [0.11677671 0.25347509 0.34143702] [0.38322329 0.74652491 0.84143702] [0.6225554 0.55681266 0.15619854] [0.8774446 0.44318734 0.65619854] [0.3774446 0.05681266 0.34380146] [0.1225554 0.94318734 0.84380146] [0.84087178 0.11558839 0.12123534] [0.65912822 0.88441161 0.62123534] [0.15912822 0.61558839 0.37876466] [0.34087178 0.38441161 0.87876466]] cellpar = Cell([10.390531149086641, 8.702546650435753, 3.789370326957471]) forces = [[ 2.70538165e-09 -1.74310337e-09 1.69648673e-09] [-2.70538165e-09 1.74310337e-09 1.69648673e-09] [-2.70538165e-09 -1.74310337e-09 -1.69648673e-09] [ 2.70538165e-09 1.74310337e-09 -1.69648673e-09] [ 9.08871820e-10 -3.61835947e-10 7.55489967e-10] [-9.08871820e-10 3.61835947e-10 7.55489967e-10] [-9.08871820e-10 -3.61835947e-10 -7.55489967e-10] [ 9.08871820e-10 3.61835947e-10 -7.55489967e-10] [-1.22800281e-09 -2.41947511e-09 4.88167198e-10] [ 1.22800281e-09 2.41947511e-09 4.88167198e-10] [ 1.22800281e-09 -2.41947511e-09 -4.88167198e-10] [-1.22800281e-09 2.41947511e-09 -4.88167198e-10] [-5.67103689e-10 3.49902981e-09 -1.21173977e-09] [ 5.67103689e-10 -3.49902981e-09 -1.21173977e-09] [ 5.67103689e-10 3.49902981e-09 1.21173977e-09] [-5.67103689e-10 -3.49902981e-09 1.21173977e-09] [ 2.80354740e-09 -2.72224960e-09 -2.19312671e-09] [-2.80354740e-09 2.72224960e-09 -2.19312671e-09] [-2.80354740e-09 -2.72224960e-09 2.19312671e-09] [ 2.80354740e-09 2.72224960e-09 2.19312671e-09] [-1.22950269e-09 -1.65879600e-09 -2.12082745e-09] [ 1.22950269e-09 1.65879600e-09 -2.12082745e-09] [ 1.22950269e-09 -1.65879600e-09 2.12082745e-09] [-1.22950269e-09 1.65879600e-09 2.12082745e-09] [-4.15031728e-09 2.70887566e-09 -3.91350589e-09] [ 4.15031728e-09 -2.70887566e-09 -3.91350589e-09] [ 4.15031728e-09 2.70887566e-09 3.91350589e-09] [-4.15031728e-09 -2.70887566e-09 3.91350589e-09] [ 1.53654321e-09 -3.69716068e-10 1.04156793e-09] [-1.53654321e-09 3.69716068e-10 1.04156793e-09] [-1.53654321e-09 -3.69716068e-10 -1.04156793e-09] [ 1.53654321e-09 3.69716068e-10 -1.04156793e-09] [-1.83848684e-09 4.07850521e-09 4.87619125e-09] [ 1.83848684e-09 -4.07850521e-09 4.87619125e-09] [ 1.83848684e-09 4.07850521e-09 -4.87619125e-09] [-1.83848684e-09 -4.07850521e-09 -4.87619125e-09]] stress = [-4.71773316e-11 5.50775306e-11 3.95861793e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.498065143233853 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1