element(s): ['H', 'O'] AFLOW prototype label: A2B_oI48_72_cdefg_k Parameter names: ['a', 'b/a', 'c/a', 'x4', 'y5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.0072', '0.5810021', '0.96168448', '0.88169955', '0.72484529', '0.37914289', '0.28069572', '0.83572883'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.5 0. 0. ] [0.25 0.25 0.25 ] [0. 0.88169955 0.25 ] [0.27515471 0. 0.25 ] [0.71930428 0.37914289 0.83572883]] spacegroup = 72 cell = [[4.6522, 0, 0], [0, 8.0072, 0], [0, 0, 7.7004]] ========================================= Step Time Energy fmax BFGS: 0 14:53:15 -135.835679 1.988690 BFGS: 1 14:53:16 -136.321630 1.859014 BFGS: 2 14:53:18 -137.106916 1.639607 BFGS: 3 14:53:20 -137.629395 1.429381 BFGS: 4 14:53:22 -138.328005 1.242079 BFGS: 5 14:53:24 -138.989756 1.092764 BFGS: 6 14:53:26 -139.640722 0.972161 BFGS: 7 14:53:27 -140.298197 1.181396 BFGS: 8 14:53:29 -140.842796 1.270967 BFGS: 9 14:53:31 -140.738346 2.629727 BFGS: 10 14:53:33 -141.061724 1.071572 BFGS: 11 14:53:34 -141.206360 1.048259 BFGS: 12 14:53:36 -141.541195 0.807617 BFGS: 13 14:53:38 -141.708679 0.691991 BFGS: 14 14:53:40 -141.801775 0.654357 BFGS: 15 14:53:41 -141.845762 0.599718 BFGS: 16 14:53:43 -141.877392 0.547573 BFGS: 17 14:53:45 -141.900781 0.511463 BFGS: 18 14:53:47 -141.935166 0.482671 BFGS: 19 14:53:48 -141.966542 0.467952 BFGS: 20 14:53:50 -141.992675 0.460393 BFGS: 21 14:53:52 -142.021759 0.456550 BFGS: 22 14:53:53 -142.049738 0.455148 BFGS: 23 14:53:55 -142.079666 0.454980 BFGS: 24 14:53:56 -142.105359 0.455457 BFGS: 25 14:53:58 -142.130008 0.455895 BFGS: 26 14:54:00 -142.154002 0.456587 BFGS: 27 14:54:02 -142.178180 0.456965 BFGS: 28 14:54:04 -142.198680 0.457438 BFGS: 29 14:54:05 -142.216538 0.457684 BFGS: 30 14:54:07 -142.235065 0.456874 BFGS: 31 14:54:09 -142.257047 0.448666 BFGS: 32 14:54:11 -142.278378 0.448337 BFGS: 33 14:54:13 -142.296668 0.450397 BFGS: 34 14:54:14 -142.315508 0.448345 BFGS: 35 14:54:16 -142.337008 0.446151 BFGS: 36 14:54:18 -142.358806 0.444263 BFGS: 37 14:54:19 -142.378405 0.442987 BFGS: 38 14:54:22 -142.400529 0.441195 BFGS: 39 14:54:23 -142.422786 0.439426 BFGS: 40 14:54:24 -142.445141 0.437618 BFGS: 41 14:54:26 -142.462548 0.436271 BFGS: 42 14:54:28 -142.485057 0.434328 BFGS: 43 14:54:30 -142.507624 0.432319 BFGS: 44 14:54:31 -142.530239 0.430246 BFGS: 45 14:54:33 -142.552892 0.428109 BFGS: 46 14:54:35 -142.575577 0.425907 BFGS: 47 14:54:37 -142.598283 0.423642 BFGS: 48 14:54:39 -142.621005 0.421316 BFGS: 49 14:54:41 -142.643734 0.418931 BFGS: 50 14:54:42 -142.666463 0.416490 BFGS: 51 14:54:44 -142.689185 0.413994 BFGS: 52 14:54:45 -142.711893 0.411447 BFGS: 53 14:54:47 -142.734579 0.408849 BFGS: 54 14:54:49 -142.757237 0.406203 BFGS: 55 14:54:50 -142.779860 0.403511 BFGS: 56 14:54:52 -142.802440 0.400774 BFGS: 57 14:54:54 -142.824971 0.397994 BFGS: 58 14:54:55 -142.843470 0.396783 BFGS: 59 14:54:57 -142.865845 0.393870 BFGS: 60 14:54:58 -142.885840 0.391210 BFGS: 61 14:55:00 -142.908077 0.388279 BFGS: 62 14:55:01 -142.930245 0.385354 BFGS: 63 14:55:03 -142.952326 0.382377 BFGS: 64 14:55:05 -142.970781 0.379453 BFGS: 65 14:55:07 -142.992230 0.376447 BFGS: 66 14:55:08 -143.014023 0.373419 BFGS: 67 14:55:10 -143.035713 0.371030 BFGS: 68 14:55:11 -143.053408 0.368295 BFGS: 69 14:55:13 -143.074835 0.365958 BFGS: 70 14:55:15 -143.096161 0.363262 BFGS: 71 14:55:16 -143.114583 0.360340 BFGS: 72 14:55:18 -143.135646 0.357882 BFGS: 73 14:55:20 -143.156590 0.354953 BFGS: 74 14:55:22 -143.177395 0.351989 BFGS: 75 14:55:23 -143.198055 0.348950 BFGS: 76 14:55:25 -143.218564 0.345844 BFGS: 77 14:55:27 -143.238916 0.342673 BFGS: 78 14:55:28 -143.259107 0.339439 BFGS: 79 14:55:30 -143.279132 0.336143 BFGS: 80 14:55:31 -143.298665 0.332843 BFGS: 81 14:55:33 -143.318354 0.329445 BFGS: 82 14:55:34 -143.337861 0.325965 BFGS: 83 14:55:36 -143.357184 0.322437 BFGS: 84 14:55:37 -143.372290 0.318910 BFGS: 85 14:55:39 -143.391175 0.315375 BFGS: 86 14:55:40 -143.409889 0.311678 BFGS: 87 14:55:42 -143.424380 0.307342 BFGS: 88 14:55:44 -143.442632 0.304161 BFGS: 89 14:55:45 -143.460721 0.300313 BFGS: 90 14:55:47 -143.478619 0.296509 BFGS: 91 14:55:49 -143.496320 0.292655 BFGS: 92 14:55:51 -143.513817 0.288765 BFGS: 93 14:55:52 -143.531105 0.284837 BFGS: 94 14:55:54 -143.548180 0.280872 BFGS: 95 14:55:55 -143.567715 0.271165 BFGS: 96 14:55:57 -143.584574 0.270502 BFGS: 97 14:55:59 -143.598784 0.266443 BFGS: 98 14:56:00 -143.614956 0.263078 BFGS: 99 14:56:02 -143.631010 0.259401 BFGS: 100 14:56:03 -143.646795 0.255520 BFGS: 101 14:56:05 -143.662320 0.251534 BFGS: 102 14:56:07 -143.677590 0.247458 BFGS: 103 14:56:08 -143.692611 0.243731 BFGS: 104 14:56:09 -143.707386 0.240001 BFGS: 105 14:56:11 -143.721915 0.236245 BFGS: 106 14:56:12 -143.736200 0.232468 BFGS: 107 14:56:14 -143.748808 0.228868 BFGS: 108 14:56:15 -143.757206 0.225849 BFGS: 109 14:56:17 -143.770752 0.221990 BFGS: 110 14:56:19 -143.784067 0.218143 BFGS: 111 14:56:20 -143.794132 0.214714 BFGS: 112 14:56:22 -143.806961 0.210829 BFGS: 113 14:56:24 -143.819554 0.206963 BFGS: 114 14:56:26 -143.831906 0.203100 BFGS: 115 14:56:28 -143.844016 0.199240 BFGS: 116 14:56:29 -143.855883 0.195382 BFGS: 117 14:56:31 -143.867505 0.191526 BFGS: 118 14:56:33 -143.878881 0.187671 BFGS: 119 14:56:34 -143.890012 0.183817 BFGS: 120 14:56:36 -143.900766 0.179979 BFGS: 121 14:56:38 -143.911407 0.179884 BFGS: 122 14:56:40 -143.921802 0.180148 BFGS: 123 14:56:41 -143.930650 0.180323 BFGS: 124 14:56:43 -143.940559 0.180602 BFGS: 125 14:56:45 -143.950226 0.180860 BFGS: 126 14:56:46 -143.959647 0.181119 BFGS: 127 14:56:48 -143.968825 0.181374 BFGS: 128 14:56:49 -143.977761 0.181627 BFGS: 129 14:56:51 -143.986455 0.181878 BFGS: 130 14:56:53 -143.994908 0.182126 BFGS: 131 14:56:54 -144.002786 0.182374 BFGS: 132 14:56:56 -144.010765 0.182616 BFGS: 133 14:56:57 -144.017871 0.182839 BFGS: 134 14:56:59 -144.025375 0.183077 BFGS: 135 14:57:00 -144.032647 0.183314 BFGS: 136 14:57:02 -144.039689 0.183547 BFGS: 137 14:57:03 -144.046503 0.183776 BFGS: 138 14:57:04 -144.053090 0.184002 BFGS: 139 14:57:06 -144.059456 0.184632 BFGS: 140 14:57:08 -144.065609 0.184857 BFGS: 141 14:57:09 -144.071545 0.185066 BFGS: 142 14:57:11 -144.077266 0.185276 BFGS: 143 14:57:12 -144.082774 0.185483 BFGS: 144 14:57:14 -144.088073 0.185686 BFGS: 145 14:57:16 -144.093167 0.185886 BFGS: 146 14:57:17 -144.098145 0.186074 BFGS: 147 14:57:19 -144.102843 0.186277 BFGS: 148 14:57:20 -144.103312 0.186429 BFGS: 149 14:57:22 -144.107624 0.186666 BFGS: 150 14:57:23 -144.111761 0.186845 BFGS: 151 14:57:24 -144.115389 0.187168 BFGS: 152 14:57:26 -144.121641 0.188923 BFGS: 153 14:57:28 -144.125347 0.189107 BFGS: 154 14:57:30 -144.128883 0.188869 BFGS: 155 14:57:31 -144.132241 0.188743 BFGS: 156 14:57:33 -144.135436 0.188624 BFGS: 157 14:57:34 -144.138481 0.188534 BFGS: 158 14:57:35 -144.141387 0.188465 BFGS: 159 14:57:37 -144.144170 0.188416 BFGS: 160 14:57:39 -144.143464 0.188195 BFGS: 161 14:57:40 -144.146043 0.188187 BFGS: 162 14:57:42 -144.148539 0.188185 BFGS: 163 14:57:44 -144.150966 0.188188 BFGS: 164 14:57:45 -144.153339 0.188193 BFGS: 165 14:57:47 -143.970274 0.148741 BFGS: 166 14:57:49 -143.972574 0.150141 BFGS: 167 14:57:50 -143.974393 0.153711 BFGS: 168 14:57:52 -143.977070 0.160816 BFGS: 169 14:57:53 -143.980001 0.166118 BFGS: 170 14:57:55 -143.983194 0.169650 BFGS: 171 14:57:57 -143.986644 0.171469 BFGS: 172 14:57:58 -143.990337 0.171644 BFGS: 173 14:58:00 -143.994255 0.170245 BFGS: 174 14:58:01 -143.998372 0.167347 BFGS: 175 14:58:03 -144.002663 0.164866 BFGS: 176 14:58:04 -144.007097 0.164572 BFGS: 177 14:58:06 -144.011638 0.163938 BFGS: 178 14:58:07 -144.016217 0.162964 BFGS: 179 14:58:09 -144.020845 0.161673 BFGS: 180 14:58:10 -144.021620 0.159983 BFGS: 181 14:58:11 -144.026058 0.158349 BFGS: 182 14:58:13 -144.030354 0.156217 BFGS: 183 14:58:14 -144.034437 0.153829 BFGS: 184 14:58:16 -144.038175 0.149983 BFGS: 185 14:58:17 -144.041990 0.149623 BFGS: 186 14:58:19 -144.046260 0.145128 BFGS: 187 14:58:20 -144.049060 0.140932 BFGS: 188 14:58:22 -144.051342 0.140378 BFGS: 189 14:58:23 -144.053256 0.139766 BFGS: 190 14:58:25 -144.054971 0.139046 BFGS: 191 14:58:26 -144.056562 0.138246 BFGS: 192 14:58:27 -144.058090 0.137427 BFGS: 193 14:58:29 -144.059610 0.136624 BFGS: 194 14:58:31 -144.057694 0.135847 BFGS: 195 14:58:32 -144.059275 0.135162 BFGS: 196 14:58:33 -144.060928 0.134536 BFGS: 197 14:58:35 -144.058662 0.133657 BFGS: 198 14:58:36 -144.060418 0.133172 BFGS: 199 14:58:37 -144.062228 0.132954 BFGS: 200 14:58:39 -144.065556 0.133486 BFGS: 201 14:58:40 -144.067415 0.133405 BFGS: 202 14:58:42 -144.069274 0.132761 BFGS: 203 14:58:44 -144.071114 0.131672 BFGS: 204 14:58:45 -144.070058 0.131317 BFGS: 205 14:58:46 -144.067705 0.131153 BFGS: 206 14:58:48 -144.069325 0.131040 BFGS: 207 14:58:49 -144.070888 0.130963 BFGS: 208 14:58:50 -144.072384 0.130912 BFGS: 209 14:58:52 -144.076354 0.131390 BFGS: 210 14:58:53 -144.077692 0.131370 BFGS: 211 14:58:55 -144.078953 0.131374 BFGS: 212 14:58:56 -144.080137 0.131388 BFGS: 213 14:58:58 -144.081244 0.131409 BFGS: 214 14:58:59 -144.082278 0.131433 BFGS: 215 14:59:00 -144.083242 0.131457 BFGS: 216 14:59:01 -144.084140 0.132024 BFGS: 217 14:59:03 -144.084978 0.133338 BFGS: 218 14:59:04 -144.085754 0.134572 BFGS: 219 14:59:06 -144.086491 0.135869 BFGS: 220 14:59:07 -144.087180 0.137034 BFGS: 221 14:59:09 -144.087829 0.138104 BFGS: 222 14:59:11 -144.088443 0.139079 BFGS: 223 14:59:12 -144.089029 0.139965 BFGS: 224 14:59:13 -144.089594 0.140767 BFGS: 225 14:59:15 -144.090141 0.141489 BFGS: 226 14:59:17 -144.090677 0.142138 BFGS: 227 14:59:18 -144.091204 0.142723 BFGS: 228 14:59:20 -144.091729 0.143239 BFGS: 229 14:59:22 -144.092254 0.143699 BFGS: 230 14:59:23 -144.096407 0.144276 BFGS: 231 14:59:25 -144.096937 0.144698 BFGS: 232 14:59:27 -144.097477 0.145046 BFGS: 233 14:59:28 -144.100613 0.145403 BFGS: 234 14:59:30 -144.096562 0.145693 BFGS: 235 14:59:31 -144.097120 0.146028 BFGS: 236 14:59:33 -144.097699 0.146299 BFGS: 237 14:59:35 -144.095518 0.146126 BFGS: 238 14:59:36 -144.096122 0.146391 BFGS: 239 14:59:38 -144.096754 0.146688 BFGS: 240 14:59:39 -144.097414 0.146938 BFGS: 241 14:59:40 -144.098102 0.147166 BFGS: 242 14:59:42 -144.098821 0.147378 BFGS: 243 14:59:43 -144.099570 0.147578 BFGS: 244 14:59:45 -144.100352 0.147770 BFGS: 245 14:59:46 -144.101167 0.147955 BFGS: 246 14:59:47 -144.102015 0.148135 BFGS: 247 14:59:49 -144.102899 0.148310 BFGS: 248 14:59:50 -144.103818 0.148481 BFGS: 249 14:59:52 -144.104772 0.148648 BFGS: 250 14:59:54 -144.108456 0.148793 BFGS: 251 14:59:55 -144.112391 0.147204 BFGS: 252 14:59:57 -144.111118 0.146668 BFGS: 253 14:59:58 -144.112461 0.146570 BFGS: 254 14:59:59 -144.113807 0.146578 BFGS: 255 15:00:01 -144.115156 0.146641 BFGS: 256 15:00:03 -144.116507 0.146736 BFGS: 257 15:00:04 -144.117862 0.146856 BFGS: 258 15:00:06 -144.120978 0.147051 BFGS: 259 15:00:07 -144.122336 0.147134 BFGS: 260 15:00:09 -144.123696 0.147281 BFGS: 261 15:00:10 -144.125059 0.147449 BFGS: 262 15:00:11 -144.126424 0.147627 BFGS: 263 15:00:13 -144.127791 0.147812 BFGS: 264 15:00:14 -144.129161 0.148003 BFGS: 265 15:00:16 -144.130532 0.148198 BFGS: 266 15:00:17 -144.131906 0.148396 BFGS: 267 15:00:19 -144.133283 0.148597 BFGS: 268 15:00:20 -144.134662 0.148800 BFGS: 269 15:00:22 -144.136043 0.149004 BFGS: 270 15:00:23 -144.137428 0.149210 BFGS: 271 15:00:25 -144.138814 0.149416 BFGS: 272 15:00:26 -144.140204 0.149622 BFGS: 273 15:00:28 -144.137974 0.149568 BFGS: 274 15:00:29 -144.139379 0.149841 BFGS: 275 15:00:31 -144.140787 0.150065 BFGS: 276 15:00:33 -144.142199 0.150275 BFGS: 277 15:00:34 -144.143614 0.150479 BFGS: 278 15:00:36 -144.145032 0.150679 BFGS: 279 15:00:38 -144.146453 0.150876 BFGS: 280 15:00:39 -144.147877 0.151069 BFGS: 281 15:00:41 -144.149303 0.151258 BFGS: 282 15:00:43 -144.150733 0.151444 BFGS: 283 15:00:45 -144.152166 0.151626 BFGS: 284 15:00:46 -144.153601 0.151803 BFGS: 285 15:00:48 -144.152529 0.151951 BFGS: 286 15:00:50 -144.153955 0.152166 BFGS: 287 15:00:51 -144.155385 0.152357 BFGS: 288 15:00:53 -144.156819 0.152534 BFGS: 289 15:00:55 -144.158257 0.152699 BFGS: 290 15:00:56 -144.159698 0.152855 BFGS: 291 15:00:57 -144.163620 0.153169 BFGS: 292 15:00:59 -144.165068 0.153289 BFGS: 293 15:01:01 -144.162299 0.153330 BFGS: 294 15:01:02 -144.163784 0.153406 BFGS: 295 15:01:04 -144.165272 0.153538 BFGS: 296 15:01:05 -144.166762 0.153670 BFGS: 297 15:01:07 -144.168254 0.153791 BFGS: 298 15:01:09 -144.169747 0.153901 BFGS: 299 15:01:10 -144.171243 0.154002 BFGS: 300 15:01:12 -144.172740 0.154092 BFGS: 301 15:01:15 -144.174239 0.154173 BFGS: 302 15:01:17 -144.175739 0.154244 BFGS: 303 15:01:19 -144.182087 0.154715 BFGS: 304 15:01:21 -144.183649 0.154687 BFGS: 305 15:01:24 -144.185211 0.154702 BFGS: 306 15:01:26 -144.186772 0.154718 BFGS: 307 15:01:28 -144.188333 0.154728 BFGS: 308 15:01:29 -144.189893 0.154730 BFGS: 309 15:01:31 -144.191453 0.154726 BFGS: 310 15:01:32 -144.193013 0.154714 BFGS: 311 15:01:34 -144.194573 0.154695 BFGS: 312 15:01:36 -144.198507 0.154694 BFGS: 313 15:01:37 -144.202411 0.154670 BFGS: 314 15:01:38 -144.204058 0.154541 BFGS: 315 15:01:40 -144.205701 0.154449 BFGS: 316 15:01:41 -144.207342 0.154363 BFGS: 317 15:01:43 -144.208980 0.154276 BFGS: 318 15:01:44 -144.210617 0.154187 BFGS: 319 15:01:46 -144.212252 0.154095 BFGS: 320 15:01:47 -144.213885 0.153999 BFGS: 321 15:01:49 -144.215516 0.153899 BFGS: 322 15:01:51 -144.217146 0.153795 BFGS: 323 15:01:53 -144.218775 0.153689 BFGS: 324 15:01:55 -144.220403 0.153579 BFGS: 325 15:01:56 -144.222029 0.153467 BFGS: 326 15:01:57 -144.224198 0.153381 BFGS: 327 15:01:59 -144.225864 0.153242 BFGS: 328 15:02:00 -144.227528 0.153102 BFGS: 329 15:02:01 -144.228125 0.152908 BFGS: 330 15:02:03 -144.229892 0.152771 BFGS: 331 15:02:05 -144.231657 0.152602 BFGS: 332 15:02:07 -144.233422 0.152428 BFGS: 333 15:02:09 -144.423041 0.241956 BFGS: 334 15:02:11 -144.239039 0.151666 BFGS: 335 15:02:12 -144.240911 0.151055 BFGS: 336 15:02:14 -144.242768 0.150436 BFGS: 337 15:02:15 -144.244616 0.149873 BFGS: 338 15:02:17 -144.246465 0.149365 BFGS: 339 15:02:18 -144.248317 0.148889 BFGS: 340 15:02:19 -144.250172 0.148437 BFGS: 341 15:02:20 -144.252032 0.148005 BFGS: 342 15:02:23 -144.254129 0.147625 BFGS: 343 15:02:24 -144.256002 0.147207 BFGS: 344 15:02:25 -144.257882 0.146813 BFGS: 345 15:02:27 -144.247847 0.192758 BFGS: 346 15:02:28 -144.249626 0.192931 BFGS: 347 15:02:30 -144.251408 0.194455 BFGS: 348 15:02:31 -144.253195 0.196596 BFGS: 349 15:02:33 -144.254990 0.199151 BFGS: 350 15:02:35 -144.259246 0.202010 BFGS: 351 15:02:36 -144.261126 0.204969 BFGS: 352 15:02:37 -144.263014 0.208347 BFGS: 353 15:02:39 -144.264910 0.212216 BFGS: 354 15:02:40 -144.266816 0.216789 BFGS: 355 15:02:41 -144.268734 0.222759 BFGS: 356 15:02:42 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-145.020830 0.020758 BFGS: 9864 17:21:05 -145.020966 0.022389 BFGS: 9865 17:21:05 -145.020801 0.026597 BFGS: 9866 17:21:06 -145.020935 0.025363 BFGS: 9867 17:21:06 -145.020830 0.020758 BFGS: 9868 17:21:07 -145.020966 0.022389 BFGS: 9869 17:21:07 -145.020801 0.026597 BFGS: 9870 17:21:08 -145.020935 0.025363 BFGS: 9871 17:21:08 -145.020830 0.020758 BFGS: 9872 17:21:09 -145.020966 0.022389 BFGS: 9873 17:21:09 -145.020801 0.026597 BFGS: 9874 17:21:10 -145.020935 0.025363 BFGS: 9875 17:21:10 -145.020830 0.020758 BFGS: 9876 17:21:10 -145.020966 0.022389 BFGS: 9877 17:21:11 -145.020801 0.026597 BFGS: 9878 17:21:11 -145.020935 0.025363 BFGS: 9879 17:21:12 -145.020830 0.020758 BFGS: 9880 17:21:12 -145.020966 0.022389 BFGS: 9881 17:21:13 -145.020801 0.026597 BFGS: 9882 17:21:13 -145.020935 0.025363 BFGS: 9883 17:21:14 -145.020830 0.020758 BFGS: 9884 17:21:14 -145.020966 0.022389 BFGS: 9885 17:21:15 -145.020801 0.026597 BFGS: 9886 17:21:15 -145.020935 0.025363 BFGS: 9887 17:21:16 -145.020830 0.020758 BFGS: 9888 17:21:16 -145.020966 0.022389 BFGS: 9889 17:21:16 -145.020801 0.026597 BFGS: 9890 17:21:17 -145.020935 0.025363 BFGS: 9891 17:21:17 -145.020830 0.020758 BFGS: 9892 17:21:18 -145.020966 0.022389 BFGS: 9893 17:21:18 -145.020801 0.026597 BFGS: 9894 17:21:19 -145.020935 0.025363 BFGS: 9895 17:21:19 -145.020830 0.020758 BFGS: 9896 17:21:20 -145.020966 0.022389 BFGS: 9897 17:21:20 -145.020801 0.026597 BFGS: 9898 17:21:21 -145.020935 0.025363 BFGS: 9899 17:21:21 -145.020830 0.020758 BFGS: 9900 17:21:22 -145.020966 0.022389 BFGS: 9901 17:21:22 -145.020801 0.026597 BFGS: 9902 17:21:22 -145.020935 0.025363 BFGS: 9903 17:21:23 -145.020830 0.020758 BFGS: 9904 17:21:23 -145.020966 0.022389 BFGS: 9905 17:21:24 -145.020801 0.026597 BFGS: 9906 17:21:24 -145.020935 0.025363 BFGS: 9907 17:21:25 -145.020830 0.020758 BFGS: 9908 17:21:25 -145.020966 0.022389 BFGS: 9909 17:21:26 -145.020801 0.026597 BFGS: 9910 17:21:26 -145.020935 0.025363 BFGS: 9911 17:21:27 -145.020830 0.020758 BFGS: 9912 17:21:27 -145.020966 0.022389 BFGS: 9913 17:21:28 -145.020801 0.026597 BFGS: 9914 17:21:28 -145.020935 0.025363 BFGS: 9915 17:21:28 -145.020830 0.020758 BFGS: 9916 17:21:29 -145.020966 0.022389 BFGS: 9917 17:21:29 -145.020801 0.026597 BFGS: 9918 17:21:30 -145.020935 0.025363 BFGS: 9919 17:21:30 -145.020830 0.020758 BFGS: 9920 17:21:31 -145.020966 0.022389 BFGS: 9921 17:21:31 -145.020801 0.026597 BFGS: 9922 17:21:32 -145.020935 0.025363 BFGS: 9923 17:21:32 -145.020830 0.020758 BFGS: 9924 17:21:33 -145.020966 0.022389 BFGS: 9925 17:21:33 -145.020801 0.026597 BFGS: 9926 17:21:34 -145.020935 0.025363 BFGS: 9927 17:21:34 -145.020830 0.020758 BFGS: 9928 17:21:34 -145.020966 0.022389 BFGS: 9929 17:21:35 -145.020801 0.026597 BFGS: 9930 17:21:35 -145.020935 0.025363 BFGS: 9931 17:21:36 -145.020830 0.020758 BFGS: 9932 17:21:36 -145.020966 0.022389 BFGS: 9933 17:21:37 -145.020801 0.026597 BFGS: 9934 17:21:37 -145.020935 0.025363 BFGS: 9935 17:21:38 -145.020830 0.020758 BFGS: 9936 17:21:38 -145.020966 0.022389 BFGS: 9937 17:21:39 -145.020801 0.026597 BFGS: 9938 17:21:39 -145.020935 0.025363 BFGS: 9939 17:21:40 -145.020830 0.020758 BFGS: 9940 17:21:40 -145.020966 0.022389 BFGS: 9941 17:21:40 -145.020801 0.026597 BFGS: 9942 17:21:41 -145.020935 0.025363 BFGS: 9943 17:21:41 -145.020830 0.020758 BFGS: 9944 17:21:42 -145.020966 0.022389 BFGS: 9945 17:21:42 -145.020801 0.026597 BFGS: 9946 17:21:43 -145.020935 0.025363 BFGS: 9947 17:21:43 -145.020830 0.020758 BFGS: 9948 17:21:44 -145.020966 0.022389 BFGS: 9949 17:21:44 -145.020801 0.026597 BFGS: 9950 17:21:45 -145.020935 0.025363 BFGS: 9951 17:21:45 -145.020830 0.020758 BFGS: 9952 17:21:46 -145.020966 0.022389 BFGS: 9953 17:21:46 -145.020801 0.026597 BFGS: 9954 17:21:46 -145.020935 0.025363 BFGS: 9955 17:21:47 -145.020830 0.020758 BFGS: 9956 17:21:47 -145.020966 0.022389 BFGS: 9957 17:21:48 -145.020801 0.026597 BFGS: 9958 17:21:48 -145.020935 0.025363 BFGS: 9959 17:21:49 -145.020830 0.020758 BFGS: 9960 17:21:49 -145.020966 0.022389 BFGS: 9961 17:21:50 -145.020801 0.026597 BFGS: 9962 17:21:50 -145.020936 0.025363 BFGS: 9963 17:21:51 -145.020830 0.020758 BFGS: 9964 17:21:51 -145.020966 0.022389 BFGS: 9965 17:21:52 -145.020801 0.026597 BFGS: 9966 17:21:52 -145.020936 0.025363 BFGS: 9967 17:21:52 -145.020830 0.020758 BFGS: 9968 17:21:53 -145.020966 0.022389 BFGS: 9969 17:21:53 -145.020801 0.026597 BFGS: 9970 17:21:54 -145.020936 0.025363 BFGS: 9971 17:21:54 -145.020830 0.020758 BFGS: 9972 17:21:55 -145.020966 0.022389 BFGS: 9973 17:21:55 -145.020801 0.026597 BFGS: 9974 17:21:56 -145.020936 0.025363 BFGS: 9975 17:21:56 -145.020830 0.020758 BFGS: 9976 17:21:57 -145.020966 0.022389 BFGS: 9977 17:21:57 -145.020801 0.026597 BFGS: 9978 17:21:58 -145.020936 0.025363 BFGS: 9979 17:21:58 -145.020830 0.020758 BFGS: 9980 17:21:59 -145.020966 0.022389 BFGS: 9981 17:21:59 -145.020801 0.026597 BFGS: 9982 17:22:00 -145.020936 0.025363 BFGS: 9983 17:22:00 -145.020830 0.020758 BFGS: 9984 17:22:01 -145.020966 0.022389 BFGS: 9985 17:22:01 -145.020801 0.026597 BFGS: 9986 17:22:02 -145.020936 0.025363 BFGS: 9987 17:22:02 -145.020830 0.020758 BFGS: 9988 17:22:03 -145.020966 0.022389 BFGS: 9989 17:22:03 -145.020801 0.026597 BFGS: 9990 17:22:04 -145.020936 0.025363 BFGS: 9991 17:22:04 -145.020830 0.020758 BFGS: 9992 17:22:05 -145.020966 0.022389 BFGS: 9993 17:22:06 -145.020801 0.026597 BFGS: 9994 17:22:06 -145.020936 0.025362 BFGS: 9995 17:22:06 -145.020830 0.020758 BFGS: 9996 17:22:07 -145.020966 0.022389 BFGS: 9997 17:22:07 -145.020801 0.026597 BFGS: 9998 17:22:08 -145.020936 0.025362 BFGS: 9999 17:22:09 -145.020830 0.020758 BFGS: 10000 17:22:09 -145.020966 0.022389 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.0026025933833771 eV/Angstrom Maximum stress component: 0.0038891232166305143 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', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [2.04665766e-51 5.00000000e-01 0.00000000e+00] [2.04665766e-51 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [0.00000000e+00 8.51052123e-01 2.50000000e-01] [3.62991744e-36 1.48947877e-01 2.50000000e-01] [5.00000000e-01 3.51052123e-01 7.50000000e-01] [5.00000000e-01 6.48947877e-01 7.50000000e-01] [2.05722991e-36 1.48947877e-01 7.50000000e-01] [0.00000000e+00 8.51052123e-01 7.50000000e-01] [5.00000000e-01 6.48947877e-01 2.50000000e-01] [5.00000000e-01 3.51052123e-01 2.50000000e-01] [2.51827974e-01 0.00000000e+00 2.50000000e-01] [7.48172026e-01 0.00000000e+00 2.50000000e-01] [2.48172026e-01 5.00000000e-01 7.50000000e-01] [7.51827974e-01 5.00000000e-01 7.50000000e-01] [7.48172026e-01 6.82942344e-36 7.50000000e-01] [2.51827974e-01 1.17010590e-35 7.50000000e-01] [7.51827974e-01 5.00000000e-01 2.50000000e-01] [2.48172026e-01 5.00000000e-01 2.50000000e-01] [6.67206665e-01 3.57399886e-01 7.49848496e-01] [3.32793335e-01 6.42600114e-01 7.49848496e-01] [8.32793335e-01 8.57399886e-01 2.50151504e-01] [1.67206665e-01 1.42600114e-01 2.50151504e-01] [1.67206665e-01 8.57399886e-01 2.49848496e-01] [8.32793335e-01 1.42600114e-01 2.49848496e-01] [3.32793335e-01 3.57399886e-01 7.50151504e-01] [6.67206665e-01 6.42600114e-01 7.50151504e-01] [3.32793335e-01 6.42600114e-01 2.50151504e-01] [6.67206665e-01 3.57399886e-01 2.50151504e-01] [1.67206665e-01 1.42600114e-01 7.49848496e-01] [8.32793335e-01 8.57399886e-01 7.49848496e-01] [8.32793335e-01 1.42600114e-01 7.50151504e-01] [1.67206665e-01 8.57399886e-01 7.50151504e-01] [6.67206665e-01 6.42600114e-01 2.49848496e-01] [3.32793335e-01 3.57399886e-01 2.49848496e-01]] cellpar = Cell([[6.856063441637692, -4.995416494316521e-36, 0.0], [5.8065100999841405e-36, 9.100881488369483, 0.0], [0.0, 0.0, 5.033374380090781]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.45915268e-57 -3.85437323e-21 -6.66161552e-23] [-1.20229498e-21 -3.31235200e-22 1.06169497e-22] [ 5.67120276e-21 1.40022153e-21 1.99848466e-22] [-3.14184633e-21 2.69505004e-21 1.66540388e-22] [-4.21937485e-21 9.93705600e-22 6.66161552e-23] [-6.20429582e-21 -4.51307960e-21 3.33080776e-23] [ 0.00000000e+00 0.00000000e+00 -6.66161552e-23] [-2.51801402e-21 -4.09527156e-21 8.95154586e-23] [-1.28163580e-39 -2.00878244e-03 2.48164517e-31] [ 1.28163580e-39 2.00878244e-03 -7.44493551e-31] [-1.28163580e-39 -2.00878244e-03 7.44493551e-31] [ 1.28163580e-39 2.00878244e-03 -6.20411292e-31] [ 1.28163580e-39 2.00878244e-03 -2.48164517e-31] [-1.28163580e-39 -2.00878244e-03 -2.48164517e-31] [ 1.28163580e-39 2.00878244e-03 -2.48164517e-31] [-1.28163580e-39 -2.00878244e-03 0.00000000e+00] [-5.44059519e-06 3.96408802e-42 0.00000000e+00] [ 5.44059519e-06 -3.96408802e-42 0.00000000e+00] [ 5.44059519e-06 -3.96408802e-42 0.00000000e+00] [-5.44059519e-06 3.96408802e-42 0.00000000e+00] [ 5.44059519e-06 -3.96408802e-42 0.00000000e+00] [-5.44059519e-06 3.96408802e-42 0.00000000e+00] [-5.44059519e-06 3.96408802e-42 -6.20411292e-32] [ 5.44059519e-06 -3.96408802e-42 0.00000000e+00] [-2.60259338e-03 5.76136843e-04 1.45600777e-03] [ 2.60259338e-03 -5.76136843e-04 1.45600777e-03] [ 2.60259338e-03 5.76136843e-04 -1.45600777e-03] [-2.60259338e-03 -5.76136843e-04 -1.45600777e-03] [-2.60259338e-03 5.76136843e-04 1.45600777e-03] [ 2.60259338e-03 -5.76136843e-04 1.45600777e-03] [ 2.60259338e-03 5.76136843e-04 -1.45600777e-03] [-2.60259338e-03 -5.76136843e-04 -1.45600777e-03] [ 2.60259338e-03 -5.76136843e-04 -1.45600777e-03] [-2.60259338e-03 5.76136843e-04 -1.45600777e-03] [-2.60259338e-03 -5.76136843e-04 1.45600777e-03] [ 2.60259338e-03 5.76136843e-04 1.45600777e-03] [ 2.60259338e-03 -5.76136843e-04 -1.45600777e-03] [-2.60259338e-03 5.76136843e-04 -1.45600777e-03] [-2.60259338e-03 -5.76136843e-04 1.45600777e-03] [ 2.60259338e-03 5.76136843e-04 1.45600777e-03]] stress = [-3.15221014e-03 3.88912322e-03 -2.80837819e-04 0.00000000e+00 0.00000000e+00 -4.14278201e-28] energy per atom = -2.985576269933309 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oI48_72_cdefg_k, while relaxed is A2B_oC24_65_abfhj_q. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.