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 15:12:28 -135.835679 1.988690 BFGS: 1 15:12:28 -136.321630 1.859014 BFGS: 2 15:12:29 -137.106916 1.639607 BFGS: 3 15:12:29 -137.629395 1.429381 BFGS: 4 15:12:29 -138.328005 1.242079 BFGS: 5 15:12:30 -138.989756 1.092764 BFGS: 6 15:12:30 -139.640722 0.972161 BFGS: 7 15:12:30 -140.298197 1.181396 BFGS: 8 15:12:30 -140.842796 1.270967 BFGS: 9 15:12:31 -140.738346 2.629727 BFGS: 10 15:12:31 -141.061724 1.071572 BFGS: 11 15:12:32 -141.206360 1.048259 BFGS: 12 15:12:32 -141.541195 0.807617 BFGS: 13 15:12:33 -141.708679 0.691991 BFGS: 14 15:12:33 -141.801775 0.654357 BFGS: 15 15:12:34 -141.845762 0.599718 BFGS: 16 15:12:34 -141.877392 0.547573 BFGS: 17 15:12:35 -141.900781 0.511463 BFGS: 18 15:12:35 -141.935166 0.482671 BFGS: 19 15:12:36 -141.966542 0.467952 BFGS: 20 15:12:36 -141.992675 0.460393 BFGS: 21 15:12:37 -142.021759 0.456550 BFGS: 22 15:12:37 -142.049738 0.455148 BFGS: 23 15:12:37 -142.079666 0.454980 BFGS: 24 15:12:38 -142.105359 0.455457 BFGS: 25 15:12:39 -142.130008 0.455895 BFGS: 26 15:12:39 -142.154002 0.456587 BFGS: 27 15:12:39 -142.178180 0.456965 BFGS: 28 15:12:40 -142.198680 0.457438 BFGS: 29 15:12:40 -142.216538 0.457684 BFGS: 30 15:12:41 -142.235065 0.456874 BFGS: 31 15:12:42 -142.257047 0.448666 BFGS: 32 15:12:42 -142.278378 0.448337 BFGS: 33 15:12:43 -142.296668 0.450397 BFGS: 34 15:12:43 -142.315508 0.448345 BFGS: 35 15:12:44 -142.337008 0.446151 BFGS: 36 15:12:44 -142.358806 0.444263 BFGS: 37 15:12:45 -142.378405 0.442987 BFGS: 38 15:12:45 -142.400529 0.441195 BFGS: 39 15:12:45 -142.422786 0.439425 BFGS: 40 15:12:46 -142.445141 0.437618 BFGS: 41 15:12:46 -142.462548 0.436271 BFGS: 42 15:12:47 -142.485057 0.434328 BFGS: 43 15:12:48 -142.507624 0.432319 BFGS: 44 15:12:48 -142.530239 0.430246 BFGS: 45 15:12:49 -142.552892 0.428109 BFGS: 46 15:12:49 -142.575577 0.425907 BFGS: 47 15:12:50 -142.598283 0.423642 BFGS: 48 15:12:50 -142.621005 0.421316 BFGS: 49 15:12:50 -142.643734 0.418931 BFGS: 50 15:12:51 -142.666463 0.416490 BFGS: 51 15:12:51 -142.689185 0.413994 BFGS: 52 15:12:52 -142.711893 0.411447 BFGS: 53 15:12:52 -142.734580 0.408849 BFGS: 54 15:12:53 -142.757237 0.406203 BFGS: 55 15:12:53 -142.779860 0.403511 BFGS: 56 15:12:54 -142.802440 0.400774 BFGS: 57 15:12:54 -142.824971 0.397994 BFGS: 58 15:12:55 -142.843470 0.396783 BFGS: 59 15:12:55 -142.865845 0.393870 BFGS: 60 15:12:55 -142.885840 0.391210 BFGS: 61 15:12:56 -142.908077 0.388279 BFGS: 62 15:12:56 -142.930245 0.385354 BFGS: 63 15:12:57 -142.952326 0.382377 BFGS: 64 15:12:57 -142.970781 0.379453 BFGS: 65 15:12:58 -142.992230 0.376447 BFGS: 66 15:12:58 -143.014023 0.373419 BFGS: 67 15:12:59 -143.035713 0.371030 BFGS: 68 15:12:59 -143.053408 0.368295 BFGS: 69 15:13:00 -143.074835 0.365958 BFGS: 70 15:13:01 -143.096161 0.363262 BFGS: 71 15:13:01 -143.114583 0.360340 BFGS: 72 15:13:02 -143.135646 0.357882 BFGS: 73 15:13:02 -143.156590 0.354953 BFGS: 74 15:13:03 -143.177395 0.351989 BFGS: 75 15:13:04 -143.198055 0.348950 BFGS: 76 15:13:04 -143.218564 0.345844 BFGS: 77 15:13:04 -143.238916 0.342673 BFGS: 78 15:13:04 -143.259107 0.339439 BFGS: 79 15:13:05 -143.279132 0.336143 BFGS: 80 15:13:06 -143.298665 0.332843 BFGS: 81 15:13:06 -143.318354 0.329445 BFGS: 82 15:13:07 -143.337861 0.325965 BFGS: 83 15:13:08 -143.357184 0.322437 BFGS: 84 15:13:08 -143.372290 0.318910 BFGS: 85 15:13:09 -143.391175 0.315375 BFGS: 86 15:13:09 -143.409889 0.311678 BFGS: 87 15:13:10 -143.424380 0.307342 BFGS: 88 15:13:10 -143.442632 0.304161 BFGS: 89 15:13:11 -143.460721 0.300313 BFGS: 90 15:13:11 -143.478619 0.296509 BFGS: 91 15:13:12 -143.496320 0.292655 BFGS: 92 15:13:13 -143.513817 0.288765 BFGS: 93 15:13:14 -143.531105 0.284837 BFGS: 94 15:13:14 -143.548180 0.280872 BFGS: 95 15:13:15 -143.567715 0.271165 BFGS: 96 15:13:15 -143.584574 0.270502 BFGS: 97 15:13:16 -143.598784 0.266443 BFGS: 98 15:13:16 -143.614956 0.263078 BFGS: 99 15:13:17 -143.631010 0.259401 BFGS: 100 15:13:17 -143.646795 0.255520 BFGS: 101 15:13:18 -143.662320 0.251534 BFGS: 102 15:13:19 -143.677591 0.247458 BFGS: 103 15:13:19 -143.692611 0.243731 BFGS: 104 15:13:20 -143.707386 0.240001 BFGS: 105 15:13:21 -143.721915 0.236245 BFGS: 106 15:13:21 -143.736200 0.232468 BFGS: 107 15:13:22 -143.748808 0.228868 BFGS: 108 15:13:22 -143.757206 0.225849 BFGS: 109 15:13:23 -143.770752 0.221990 BFGS: 110 15:13:24 -143.784067 0.218143 BFGS: 111 15:13:24 -143.794132 0.214714 BFGS: 112 15:13:25 -143.806961 0.210829 BFGS: 113 15:13:25 -143.819554 0.206963 BFGS: 114 15:13:26 -143.831906 0.203100 BFGS: 115 15:13:26 -143.844016 0.199240 BFGS: 116 15:13:27 -143.855883 0.195382 BFGS: 117 15:13:28 -143.867505 0.191526 BFGS: 118 15:13:28 -143.878881 0.187671 BFGS: 119 15:13:29 -143.890012 0.183817 BFGS: 120 15:13:29 -143.900766 0.179979 BFGS: 121 15:13:30 -143.911407 0.179884 BFGS: 122 15:13:30 -143.921802 0.180148 BFGS: 123 15:13:31 -143.930650 0.180323 BFGS: 124 15:13:32 -143.940559 0.180602 BFGS: 125 15:13:32 -143.950226 0.180860 BFGS: 126 15:13:32 -143.959647 0.181119 BFGS: 127 15:13:33 -143.968826 0.181374 BFGS: 128 15:13:33 -143.977761 0.181627 BFGS: 129 15:13:34 -143.986455 0.181878 BFGS: 130 15:13:34 -143.994908 0.182126 BFGS: 131 15:13:35 -144.002786 0.182374 BFGS: 132 15:13:35 -144.010765 0.182616 BFGS: 133 15:13:36 -144.017871 0.182839 BFGS: 134 15:13:36 -144.025375 0.183077 BFGS: 135 15:13:37 -144.032647 0.183314 BFGS: 136 15:13:37 -144.039689 0.183547 BFGS: 137 15:13:38 -144.046503 0.183776 BFGS: 138 15:13:39 -144.053090 0.184002 BFGS: 139 15:13:39 -144.059456 0.184632 BFGS: 140 15:13:40 -144.065609 0.184857 BFGS: 141 15:13:40 -144.071545 0.185066 BFGS: 142 15:13:41 -144.077266 0.185276 BFGS: 143 15:13:42 -144.082774 0.185483 BFGS: 144 15:13:42 -144.088073 0.185686 BFGS: 145 15:13:43 -144.093167 0.185886 BFGS: 146 15:13:43 -144.098145 0.186074 BFGS: 147 15:13:44 -144.102843 0.186277 BFGS: 148 15:13:44 -144.103312 0.186429 BFGS: 149 15:13:45 -144.107624 0.186666 BFGS: 150 15:13:46 -144.111761 0.186845 BFGS: 151 15:13:46 -144.115389 0.187168 BFGS: 152 15:13:46 -144.121641 0.188923 BFGS: 153 15:13:47 -144.125347 0.189107 BFGS: 154 15:13:48 -144.128883 0.188869 BFGS: 155 15:13:48 -144.132241 0.188743 BFGS: 156 15:13:49 -144.135436 0.188624 BFGS: 157 15:13:49 -144.138481 0.188534 BFGS: 158 15:13:50 -144.141387 0.188465 BFGS: 159 15:13:50 -144.144170 0.188416 BFGS: 160 15:13:51 -144.143464 0.188195 BFGS: 161 15:13:52 -144.146043 0.188187 BFGS: 162 15:13:53 -144.148539 0.188185 BFGS: 163 15:13:53 -144.150966 0.188188 BFGS: 164 15:13:54 -144.153339 0.188193 BFGS: 165 15:13:54 -143.970274 0.148741 BFGS: 166 15:13:55 -143.972574 0.150141 BFGS: 167 15:13:55 -143.974393 0.153711 BFGS: 168 15:13:56 -143.977070 0.160816 BFGS: 169 15:13:57 -143.980001 0.166118 BFGS: 170 15:13:57 -143.983194 0.169650 BFGS: 171 15:13:58 -143.986644 0.171469 BFGS: 172 15:13:58 -143.990337 0.171644 BFGS: 173 15:13:59 -143.994255 0.170245 BFGS: 174 15:13:59 -143.998372 0.167347 BFGS: 175 15:14:00 -144.002663 0.164866 BFGS: 176 15:14:00 -144.007097 0.164572 BFGS: 177 15:14:00 -144.011638 0.163938 BFGS: 178 15:14:01 -144.016217 0.162964 BFGS: 179 15:14:01 -144.020845 0.161673 BFGS: 180 15:14:02 -144.021620 0.159983 BFGS: 181 15:14:03 -144.026058 0.158349 BFGS: 182 15:14:04 -144.030354 0.156217 BFGS: 183 15:14:04 -144.034437 0.153829 BFGS: 184 15:14:04 -144.038175 0.149983 BFGS: 185 15:14:05 -144.041990 0.149623 BFGS: 186 15:14:05 -144.046260 0.145128 BFGS: 187 15:14:05 -144.049060 0.140932 BFGS: 188 15:14:05 -144.051342 0.140378 BFGS: 189 15:14:05 -144.053256 0.139766 BFGS: 190 15:14:06 -144.054971 0.139046 BFGS: 191 15:14:06 -144.056562 0.138246 BFGS: 192 15:14:07 -144.058090 0.137427 BFGS: 193 15:14:07 -144.059610 0.136624 BFGS: 194 15:14:08 -144.057694 0.135847 BFGS: 195 15:14:08 -144.059275 0.135162 BFGS: 196 15:14:09 -144.060928 0.134536 BFGS: 197 15:14:09 -144.058662 0.133657 BFGS: 198 15:14:10 -144.060418 0.133172 BFGS: 199 15:14:10 -144.062228 0.132955 BFGS: 200 15:14:11 -144.065556 0.133486 BFGS: 201 15:14:11 -144.067415 0.133405 BFGS: 202 15:14:12 -144.069274 0.132761 BFGS: 203 15:14:12 -144.071114 0.131672 BFGS: 204 15:14:13 -144.070058 0.131317 BFGS: 205 15:14:13 -144.067705 0.131153 BFGS: 206 15:14:14 -144.069325 0.131040 BFGS: 207 15:14:15 -144.070888 0.130963 BFGS: 208 15:14:15 -144.072384 0.130912 BFGS: 209 15:14:16 -144.076354 0.131390 BFGS: 210 15:14:16 -144.077692 0.131370 BFGS: 211 15:14:16 -144.078953 0.131374 BFGS: 212 15:14:17 -144.080137 0.131388 BFGS: 213 15:14:17 -144.081244 0.131409 BFGS: 214 15:14:18 -144.082278 0.131433 BFGS: 215 15:14:19 -144.083242 0.131457 BFGS: 216 15:14:19 -144.084140 0.132024 BFGS: 217 15:14:20 -144.084978 0.133338 BFGS: 218 15:14:21 -144.085754 0.134572 BFGS: 219 15:14:22 -144.086491 0.135869 BFGS: 220 15:14:22 -144.087180 0.137034 BFGS: 221 15:14:23 -144.087829 0.138104 BFGS: 222 15:14:23 -144.088443 0.139079 BFGS: 223 15:14:24 -144.089029 0.139965 BFGS: 224 15:14:25 -144.089594 0.140767 BFGS: 225 15:14:25 -144.090141 0.141489 BFGS: 226 15:14:26 -144.090677 0.142138 BFGS: 227 15:14:26 -144.091204 0.142723 BFGS: 228 15:14:27 -144.091729 0.143239 BFGS: 229 15:14:27 -144.092254 0.143699 BFGS: 230 15:14:27 -144.096407 0.144276 BFGS: 231 15:14:28 -144.096937 0.144698 BFGS: 232 15:14:28 -144.097477 0.145046 BFGS: 233 15:14:29 -144.100613 0.145403 BFGS: 234 15:14:29 -144.096562 0.145693 BFGS: 235 15:14:30 -144.097120 0.146028 BFGS: 236 15:14:31 -144.097699 0.146299 BFGS: 237 15:14:31 -144.095518 0.146126 BFGS: 238 15:14:32 -144.096122 0.146391 BFGS: 239 15:14:32 -144.096754 0.146688 BFGS: 240 15:14:33 -144.097414 0.146938 BFGS: 241 15:14:33 -144.098102 0.147166 BFGS: 242 15:14:34 -144.098821 0.147378 BFGS: 243 15:14:34 -144.099570 0.147578 BFGS: 244 15:14:35 -144.100352 0.147770 BFGS: 245 15:14:36 -144.101167 0.147955 BFGS: 246 15:14:37 -144.102015 0.148135 BFGS: 247 15:14:37 -144.102899 0.148310 BFGS: 248 15:14:38 -144.103818 0.148481 BFGS: 249 15:14:38 -144.104772 0.148648 BFGS: 250 15:14:39 -144.108456 0.148793 BFGS: 251 15:14:40 -144.112391 0.147204 BFGS: 252 15:14:40 -144.111118 0.146668 BFGS: 253 15:14:41 -144.112461 0.146570 BFGS: 254 15:14:42 -144.113807 0.146578 BFGS: 255 15:14:42 -144.115156 0.146641 BFGS: 256 15:14:43 -144.116507 0.146736 BFGS: 257 15:14:43 -144.117862 0.146856 BFGS: 258 15:14:44 -144.120978 0.147051 BFGS: 259 15:14:44 -144.122336 0.147134 BFGS: 260 15:14:45 -144.123696 0.147281 BFGS: 261 15:14:46 -144.125059 0.147449 BFGS: 262 15:14:47 -144.126424 0.147627 BFGS: 263 15:14:47 -144.127791 0.147812 BFGS: 264 15:14:48 -144.129161 0.148003 BFGS: 265 15:14:49 -144.130532 0.148198 BFGS: 266 15:14:49 -144.131906 0.148396 BFGS: 267 15:14:50 -144.133283 0.148597 BFGS: 268 15:14:51 -144.134662 0.148800 BFGS: 269 15:14:51 -144.136043 0.149004 BFGS: 270 15:14:52 -144.137428 0.149210 BFGS: 271 15:14:53 -144.138814 0.149416 BFGS: 272 15:14:53 -144.140204 0.149622 BFGS: 273 15:14:54 -144.137974 0.149568 BFGS: 274 15:14:55 -144.139379 0.149841 BFGS: 275 15:14:55 -144.140787 0.150065 BFGS: 276 15:14:56 -144.142199 0.150275 BFGS: 277 15:14:57 -144.143614 0.150479 BFGS: 278 15:14:58 -144.145032 0.150679 BFGS: 279 15:14:58 -144.146453 0.150876 BFGS: 280 15:14:59 -144.147877 0.151069 BFGS: 281 15:15:00 -144.149303 0.151259 BFGS: 282 15:15:01 -144.150733 0.151444 BFGS: 283 15:15:01 -144.152166 0.151626 BFGS: 284 15:15:01 -144.153601 0.151803 BFGS: 285 15:15:02 -144.152529 0.151951 BFGS: 286 15:15:03 -144.153955 0.152166 BFGS: 287 15:15:03 -144.155385 0.152357 BFGS: 288 15:15:04 -144.156819 0.152534 BFGS: 289 15:15:04 -144.158257 0.152699 BFGS: 290 15:15:05 -144.159698 0.152855 BFGS: 291 15:15:05 -144.163620 0.153169 BFGS: 292 15:15:06 -144.165068 0.153289 BFGS: 293 15:15:06 -144.162299 0.153330 BFGS: 294 15:15:06 -144.163784 0.153406 BFGS: 295 15:15:07 -144.165272 0.153538 BFGS: 296 15:15:08 -144.166762 0.153670 BFGS: 297 15:15:08 -144.168254 0.153791 BFGS: 298 15:15:08 -144.169747 0.153901 BFGS: 299 15:15:09 -144.171243 0.154002 BFGS: 300 15:15:09 -144.172740 0.154092 BFGS: 301 15:15:10 -144.174239 0.154173 BFGS: 302 15:15:10 -144.175739 0.154244 BFGS: 303 15:15:11 -144.182087 0.154715 BFGS: 304 15:15:11 -144.183649 0.154687 BFGS: 305 15:15:12 -144.185211 0.154702 BFGS: 306 15:15:12 -144.186772 0.154718 BFGS: 307 15:15:13 -144.188333 0.154728 BFGS: 308 15:15:13 -144.189893 0.154730 BFGS: 309 15:15:14 -144.191453 0.154726 BFGS: 310 15:15:14 -144.193013 0.154714 BFGS: 311 15:15:15 -144.194573 0.154695 BFGS: 312 15:15:15 -144.198507 0.154694 BFGS: 313 15:15:16 -144.202411 0.154670 BFGS: 314 15:15:16 -144.204058 0.154541 BFGS: 315 15:15:16 -144.205701 0.154449 BFGS: 316 15:15:17 -144.207342 0.154363 BFGS: 317 15:15:17 -144.208980 0.154276 BFGS: 318 15:15:18 -144.210617 0.154187 BFGS: 319 15:15:18 -144.212252 0.154095 BFGS: 320 15:15:19 -144.213885 0.153999 BFGS: 321 15:15:19 -144.215516 0.153899 BFGS: 322 15:15:20 -144.217146 0.153795 BFGS: 323 15:15:20 -144.218775 0.153689 BFGS: 324 15:15:21 -144.220403 0.153579 BFGS: 325 15:15:21 -144.222029 0.153467 BFGS: 326 15:15:22 -144.224198 0.153381 BFGS: 327 15:15:22 -144.225864 0.153242 BFGS: 328 15:15:22 -144.227528 0.153102 BFGS: 329 15:15:23 -144.228125 0.152908 BFGS: 330 15:15:23 -144.229892 0.152771 BFGS: 331 15:15:24 -144.231657 0.152602 BFGS: 332 15:15:24 -144.233422 0.152428 BFGS: 333 15:15:25 -144.423041 0.241956 BFGS: 334 15:15:25 -144.239039 0.151666 BFGS: 335 15:15:26 -144.240911 0.151055 BFGS: 336 15:15:26 -144.242768 0.150436 BFGS: 337 15:15:27 -144.244616 0.149873 BFGS: 338 15:15:27 -144.246465 0.149365 BFGS: 339 15:15:28 -144.248317 0.148889 BFGS: 340 15:15:28 -144.250172 0.148437 BFGS: 341 15:15:29 -144.252032 0.148005 BFGS: 342 15:15:29 -144.254129 0.147625 BFGS: 343 15:15:29 -144.256002 0.147207 BFGS: 344 15:15:30 -144.257882 0.146812 BFGS: 345 15:15:30 -144.247847 0.192758 BFGS: 346 15:15:31 -144.249627 0.192931 BFGS: 347 15:15:31 -144.251408 0.194455 BFGS: 348 15:15:31 -144.253195 0.196597 BFGS: 349 15:15:32 -144.254990 0.199152 BFGS: 350 15:15:32 -144.259246 0.202011 BFGS: 351 15:15:32 -144.261126 0.204970 BFGS: 352 15:15:33 -144.263014 0.208348 BFGS: 353 15:15:33 -144.264910 0.212217 BFGS: 354 15:15:34 -144.266816 0.216790 BFGS: 355 15:15:34 -144.268734 0.222760 BFGS: 356 15:15:35 -144.270662 0.239988 BFGS: 357 15:15:35 -144.272638 0.242704 BFGS: 358 15:15:36 -144.274627 0.245323 BFGS: 359 15:15:36 -144.276623 0.247888 BFGS: 360 15:15:37 -144.278626 0.250437 BFGS: 361 15:15:37 -144.280636 0.252989 BFGS: 362 15:15:37 -144.282652 0.255553 BFGS: 363 15:15:38 -144.284674 0.258134 BFGS: 364 15:15:38 -144.286703 0.260733 BFGS: 365 15:15:39 -144.288737 0.263355 BFGS: 366 15:15:39 -144.290777 0.266002 BFGS: 367 15:15:40 -144.290986 0.268224 BFGS: 368 15:15:40 -144.293157 0.270320 BFGS: 369 15:15:41 -144.297966 0.272288 BFGS: 370 15:15:41 -144.296395 0.274414 BFGS: 371 15:15:42 -144.298683 0.276253 BFGS: 372 15:15:42 -144.300974 0.278144 BFGS: 373 15:15:43 -144.303268 0.280074 BFGS: 374 15:15:43 -144.302328 0.282350 BFGS: 375 15:15:44 -144.307296 0.284449 BFGS: 376 15:15:44 -144.309663 0.286237 BFGS: 377 15:15:45 -144.312031 0.288077 BFGS: 378 15:15:45 -144.314400 0.289962 BFGS: 379 15:15:45 -144.316769 0.291895 BFGS: 380 15:15:46 -144.319138 0.293878 BFGS: 381 15:15:46 -144.321506 0.295918 BFGS: 382 15:15:47 -144.323872 0.298012 BFGS: 383 15:15:47 -144.326237 0.300156 BFGS: 384 15:15:48 -144.328601 0.302350 BFGS: 385 15:15:48 -144.330963 0.304588 BFGS: 386 15:15:49 -144.333325 0.306867 BFGS: 387 15:15:49 -144.335687 0.309185 BFGS: 388 15:15:49 -144.338040 0.309431 BFGS: 389 15:15:50 -144.340423 0.311469 BFGS: 390 15:15:50 -144.342806 0.313508 BFGS: 391 15:15:51 -144.345189 0.315544 BFGS: 392 15:15:51 -144.347573 0.317576 BFGS: 393 15:15:52 -144.349959 0.319599 BFGS: 394 15:15:52 -144.355366 0.321727 BFGS: 395 15:15:53 -144.357823 0.323453 BFGS: 396 15:15:53 -144.360282 0.325173 BFGS: 397 15:15:53 -144.362743 0.326884 BFGS: 398 15:15:54 -144.365208 0.328583 BFGS: 399 15:15:54 -144.367676 0.330263 BFGS: 400 15:15:55 -144.370148 0.331920 BFGS: 401 15:15:55 -144.372624 0.333549 BFGS: 402 15:15:56 -144.377504 0.335310 BFGS: 403 15:15:56 -144.380019 0.336803 BFGS: 404 15:15:56 -144.384895 0.338088 BFGS: 405 15:15:57 -144.387436 0.339471 BFGS: 406 15:15:57 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-144.653921 0.415556 BFGS: 432 15:16:09 -144.671838 0.344906 BFGS: 433 15:16:10 -144.661912 0.434902 BFGS: 434 15:16:10 -144.665375 0.439975 BFGS: 435 15:16:10 -144.668897 0.441237 BFGS: 436 15:16:11 -144.672488 0.440443 BFGS: 437 15:16:11 -144.676142 0.438446 BFGS: 438 15:16:11 -144.679852 0.435733 BFGS: 439 15:16:12 -144.683614 0.432598 BFGS: 440 15:16:13 -144.687421 0.429228 BFGS: 441 15:16:13 -144.693636 0.425652 BFGS: 442 15:16:14 -144.713769 0.341187 BFGS: 443 15:16:14 -144.717797 0.340759 BFGS: 444 15:16:14 -144.721847 0.339701 BFGS: 445 15:16:15 -144.725728 0.337992 BFGS: 446 15:16:15 -144.729334 0.354730 BFGS: 447 15:16:16 -144.734158 0.347906 BFGS: 448 15:16:16 -144.738949 0.341537 BFGS: 449 15:16:17 -144.743718 0.335487 BFGS: 450 15:16:17 -144.748473 0.329670 BFGS: 451 15:16:17 -144.753218 0.324027 BFGS: 452 15:16:18 -144.757958 0.318521 BFGS: 453 15:16:18 -144.762465 0.313125 BFGS: 454 15:16:19 -144.770810 0.308062 BFGS: 455 15:16:19 -144.775536 0.303011 BFGS: 456 15:16:20 -144.780269 0.298009 BFGS: 457 15:16:20 -144.785009 0.293061 BFGS: 458 15:16:21 -144.789756 0.288172 BFGS: 459 15:16:21 -144.794511 0.283351 BFGS: 460 15:16:22 -144.799274 0.278603 BFGS: 461 15:16:22 -144.804242 0.274023 BFGS: 462 15:16:23 -144.809025 0.269445 BFGS: 463 15:16:23 -144.813819 0.264964 BFGS: 464 15:16:23 -144.821418 0.260878 BFGS: 465 15:16:24 -144.826220 0.256711 BFGS: 466 15:16:24 -144.831217 0.252705 BFGS: 467 15:16:25 -144.838743 0.251535 BFGS: 468 15:16:25 -144.843583 0.251865 BFGS: 469 15:16:25 -144.848440 0.252040 BFGS: 470 15:16:26 -144.853316 0.252073 BFGS: 471 15:16:26 -144.858210 0.251974 BFGS: 472 15:16:27 -144.863124 0.251748 BFGS: 473 15:16:27 -144.868002 0.230978 BFGS: 474 15:16:28 -144.873027 0.228252 BFGS: 475 15:16:28 -144.878063 0.225602 BFGS: 476 15:16:28 -144.884814 0.227527 BFGS: 477 15:16:29 -144.890211 0.224962 BFGS: 478 15:16:29 -144.895573 0.222773 BFGS: 479 15:16:30 -144.900903 0.220938 BFGS: 480 15:16:30 -144.906203 0.219440 BFGS: 481 15:16:30 -144.910987 0.218300 BFGS: 482 15:16:31 -144.916228 0.217447 BFGS: 483 15:16:31 -144.921444 0.216896 BFGS: 484 15:16:32 -144.926637 0.216643 BFGS: 485 15:16:32 -144.933992 0.216573 BFGS: 486 15:16:33 -144.939127 0.216916 BFGS: 487 15:16:34 -144.944246 0.217528 BFGS: 488 15:16:34 -144.949347 0.218407 BFGS: 489 15:16:34 -144.956935 0.219588 BFGS: 490 15:16:35 -144.962002 0.220981 BFGS: 491 15:16:35 -144.967056 0.222624 BFGS: 492 15:16:36 -144.972098 0.224512 BFGS: 493 15:16:37 -144.977128 0.226640 BFGS: 494 15:16:37 -144.982147 0.228997 BFGS: 495 15:16:38 -144.986138 0.225044 BFGS: 496 15:16:39 -144.992767 0.233772 BFGS: 497 15:16:39 -144.978732 0.212072 BFGS: 498 15:16:39 -144.983789 0.207298 BFGS: 499 15:16:40 -144.988649 0.213386 BFGS: 500 15:16:41 -144.993314 0.221813 BFGS: 501 15:16:41 -144.997876 0.230964 BFGS: 502 15:16:42 -145.002176 0.240107 BFGS: 503 15:16:42 -145.008509 0.248272 BFGS: 504 15:16:42 -145.012359 0.254782 BFGS: 505 15:16:43 -145.017217 0.259205 BFGS: 506 15:16:43 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-145.053804 0.136325 BFGS: 532 15:16:56 -145.054804 0.081859 BFGS: 533 15:16:57 -145.054628 0.121710 BFGS: 534 15:16:57 -145.054858 0.118872 BFGS: 535 15:16:57 -145.054535 0.070034 BFGS: 536 15:16:58 -145.054771 0.071221 BFGS: 537 15:16:58 -145.053969 0.130398 BFGS: 538 15:16:59 -145.054924 0.076748 BFGS: 539 15:16:59 -145.054969 0.079878 BFGS: 540 15:16:59 -145.052796 0.137883 BFGS: 541 15:17:00 -145.054660 0.119723 BFGS: 542 15:17:00 -145.054672 0.073270 BFGS: 543 15:17:01 -145.054929 0.073355 BFGS: 544 15:17:02 -145.053684 0.126819 BFGS: 545 15:17:02 -145.055111 0.076235 BFGS: 546 15:17:03 -145.054930 0.116083 BFGS: 547 15:17:03 -145.055171 0.075756 BFGS: 548 15:17:03 -145.055170 0.113998 BFGS: 549 15:17:04 -145.055231 0.074142 BFGS: 550 15:17:05 -145.055306 0.074648 BFGS: 551 15:17:05 -145.055546 0.076995 BFGS: 552 15:17:06 -145.055556 0.077179 BFGS: 553 15:17:06 -145.055559 0.104866 BFGS: 554 15:17:06 -145.055571 0.104603 BFGS: 555 15:17:07 -145.055377 0.073671 BFGS: 556 15:17:07 -145.055606 0.103820 BFGS: 557 15:17:08 -145.055579 0.077641 BFGS: 558 15:17:09 -145.055618 0.078501 BFGS: 559 15:17:09 -145.055321 0.114675 BFGS: 560 15:17:09 -145.055524 0.107710 BFGS: 561 15:17:10 -145.055324 0.072254 BFGS: 562 15:17:10 -145.055603 0.104678 BFGS: 563 15:17:11 -145.055636 0.078047 BFGS: 564 15:17:11 -145.055632 0.104247 BFGS: 565 15:17:11 -145.055650 0.104115 BFGS: 566 15:17:12 -145.055174 0.079615 BFGS: 567 15:17:12 -145.055501 0.079552 BFGS: 568 15:17:13 -145.054881 0.112617 BFGS: 569 15:17:13 -145.055683 0.080429 BFGS: 570 15:17:14 -145.055750 0.080687 BFGS: 571 15:17:14 -145.054108 0.120265 BFGS: 572 15:17:14 -145.055618 0.108033 BFGS: 573 15:17:15 -145.055410 0.081223 BFGS: 574 15:17:15 -145.055687 0.081411 BFGS: 575 15:17:16 -145.055017 0.114304 BFGS: 576 15:17:16 -145.055884 0.081999 BFGS: 577 15:17:17 -145.055943 0.107592 BFGS: 578 15:17:17 -145.055965 0.082235 BFGS: 579 15:17:18 -145.056026 0.082429 BFGS: 580 15:17:18 -145.056733 0.118591 BFGS: 581 15:17:18 -145.057342 0.123929 BFGS: 582 15:17:19 -145.058760 0.135694 BFGS: 583 15:17:19 -145.059960 0.149738 BFGS: 584 15:17:19 -145.061052 0.155819 BFGS: 585 15:17:20 -145.062293 0.158265 BFGS: 586 15:17:20 -145.063717 0.157558 BFGS: 587 15:17:21 -145.065361 0.154065 BFGS: 588 15:17:21 -145.065077 0.148088 BFGS: 589 15:17:22 -145.067267 0.140417 BFGS: 590 15:17:22 -145.069712 0.131900 BFGS: 591 15:17:23 -145.072234 0.124614 BFGS: 592 15:17:23 -145.074849 0.120032 BFGS: 593 15:17:24 -145.077565 0.119501 BFGS: 594 15:17:24 -145.083777 0.123835 BFGS: 595 15:17:25 -145.089169 0.132864 BFGS: 596 15:17:25 -145.094584 0.145922 BFGS: 597 15:17:26 -145.097586 0.162045 BFGS: 598 15:17:26 -145.100726 0.180590 BFGS: 599 15:17:27 -144.895789 0.184612 BFGS: 600 15:17:27 -144.898572 0.263422 BFGS: 601 15:17:28 -144.906988 0.316685 BFGS: 602 15:17:28 -144.914555 0.349312 BFGS: 603 15:17:28 -144.922163 0.367580 BFGS: 604 15:17:29 -144.929881 0.373834 BFGS: 605 15:17:29 -144.937299 0.371357 BFGS: 606 15:17:30 -144.943959 0.362859 BFGS: 607 15:17:30 -144.951120 0.351380 BFGS: 608 15:17:31 -144.955799 0.338071 BFGS: 609 15:17:32 -144.961750 0.324624 BFGS: 610 15:17:32 -144.966513 0.308873 BFGS: 611 15:17:32 -144.972929 0.292221 BFGS: 612 15:17:33 -144.978764 0.274697 BFGS: 613 15:17:33 -144.983770 0.256442 BFGS: 614 15:17:34 -144.987713 0.237583 BFGS: 615 15:17:34 -144.990368 0.221267 BFGS: 616 15:17:35 -144.991011 0.248313 BFGS: 617 15:17:35 -144.991380 0.249561 BFGS: 618 15:17:36 -144.996374 0.220676 BFGS: 619 15:17:36 -144.998175 0.216064 BFGS: 620 15:17:37 -145.003225 0.225554 BFGS: 621 15:17:37 -145.007102 0.227921 BFGS: 622 15:17:38 -145.006708 0.205087 BFGS: 623 15:17:38 -145.008176 0.149675 BFGS: 624 15:17:38 -145.009482 0.030752 BFGS: 625 15:17:39 -145.009636 0.018118 BFGS: 626 15:17:39 -145.009690 0.014505 BFGS: 627 15:17:40 -145.009681 0.013133 BFGS: 628 15:17:40 -145.009677 0.012210 BFGS: 629 15:17:41 -145.009679 0.011960 BFGS: 630 15:17:41 -145.009684 0.011809 BFGS: 631 15:17:41 -145.009688 0.011780 BFGS: 632 15:17:42 -145.009692 0.011743 BFGS: 633 15:17:43 -145.009694 0.011721 BFGS: 634 15:17:43 -145.009696 0.011696 BFGS: 635 15:17:43 -145.009698 0.011682 BFGS: 636 15:17:44 -145.009701 0.011634 BFGS: 637 15:17:44 -145.009705 0.011546 BFGS: 638 15:17:45 -145.009712 0.011344 BFGS: 639 15:17:45 -145.009721 0.010983 BFGS: 640 15:17:46 -145.009726 0.010499 BFGS: 641 15:17:46 -145.009721 0.010201 BFGS: 642 15:17:47 -145.009715 0.010219 BFGS: 643 15:17:47 -145.009714 0.010291 BFGS: 644 15:17:48 -145.009713 0.010320 BFGS: 645 15:17:48 -145.009713 0.010366 BFGS: 646 15:17:49 -145.009713 0.010382 BFGS: 647 15:17:49 -145.009712 0.010453 BFGS: 648 15:17:49 -145.009712 0.010543 BFGS: 649 15:17:50 -145.009711 0.010707 BFGS: 650 15:17:50 -145.009711 0.010963 BFGS: 651 15:17:51 -145.009712 0.011384 BFGS: 652 15:17:51 -145.009718 0.012061 BFGS: 653 15:17:52 -145.009737 0.013158 BFGS: 654 15:17:52 -145.009796 0.014929 BFGS: 655 15:17:52 -145.009959 0.026647 BFGS: 656 15:17:53 -145.010187 0.035099 BFGS: 657 15:17:53 -145.010791 0.041278 BFGS: 658 15:17:54 -145.007675 0.088308 BFGS: 659 15:17:54 -145.019474 0.039472 BFGS: 660 15:17:54 -145.020560 0.033425 BFGS: 661 15:17:55 -145.021605 0.027746 BFGS: 662 15:17:55 -145.022587 0.021222 BFGS: 663 15:17:56 -145.023482 0.020747 BFGS: 664 15:17:56 -145.024290 0.020435 BFGS: 665 15:17:56 -145.021953 0.020687 BFGS: 666 15:17:57 -145.022626 0.023143 BFGS: 667 15:17:57 -145.023249 0.026098 BFGS: 668 15:17:58 -145.023828 0.029660 BFGS: 669 15:17:58 -145.024374 0.034734 BFGS: 670 15:17:59 -145.024895 0.039387 BFGS: 671 15:17:59 -145.025399 0.043588 BFGS: 672 15:17:59 -145.025891 0.047291 BFGS: 673 15:18:00 -145.026360 0.044512 BFGS: 674 15:18:00 -145.026798 0.047381 BFGS: 675 15:18:01 -145.027215 0.050429 BFGS: 676 15:18:01 -145.027629 0.053470 BFGS: 677 15:18:01 -145.028047 0.056276 BFGS: 678 15:18:02 -145.028471 0.058773 BFGS: 679 15:18:02 -145.028901 0.060947 BFGS: 680 15:18:02 -145.029339 0.062810 BFGS: 681 15:18:03 -145.029784 0.064383 BFGS: 682 15:18:03 -145.030235 0.065687 BFGS: 683 15:18:04 -145.030692 0.066741 BFGS: 684 15:18:04 -145.031154 0.067565 BFGS: 685 15:18:05 -145.031620 0.068172 BFGS: 686 15:18:05 -145.032090 0.068577 BFGS: 687 15:18:06 -145.032562 0.068793 BFGS: 688 15:18:06 -145.033035 0.068831 BFGS: 689 15:18:07 -145.033509 0.068699 BFGS: 690 15:18:07 -145.033982 0.068407 BFGS: 691 15:18:07 -145.034454 0.067963 BFGS: 692 15:18:08 -145.034924 0.067373 BFGS: 693 15:18:08 -145.035389 0.066644 BFGS: 694 15:18:09 -145.035850 0.065781 BFGS: 695 15:18:09 -145.036306 0.064790 BFGS: 696 15:18:09 -145.036755 0.063676 BFGS: 697 15:18:10 -145.037196 0.062442 BFGS: 698 15:18:10 -145.037628 0.061092 BFGS: 699 15:18:10 -145.038051 0.059629 BFGS: 700 15:18:11 -145.038463 0.058057 BFGS: 701 15:18:11 -145.038863 0.056377 BFGS: 702 15:18:12 -145.039251 0.054592 BFGS: 703 15:18:12 -145.039625 0.052702 BFGS: 704 15:18:12 -145.039984 0.050709 BFGS: 705 15:18:13 -145.040327 0.048614 BFGS: 706 15:18:13 -145.040654 0.046415 BFGS: 707 15:18:14 -145.040963 0.044113 BFGS: 708 15:18:14 -145.041252 0.041706 BFGS: 709 15:18:15 -145.041522 0.039191 BFGS: 710 15:18:15 -145.041770 0.036565 BFGS: 711 15:18:15 -145.041995 0.033823 BFGS: 712 15:18:16 -145.042197 0.030958 BFGS: 713 15:18:16 -145.042372 0.027962 BFGS: 714 15:18:17 -145.042521 0.024820 BFGS: 715 15:18:17 -145.042639 0.021515 BFGS: 716 15:18:17 -145.042726 0.018017 BFGS: 717 15:18:18 -145.042778 0.014278 BFGS: 718 15:18:18 -145.042790 0.010198 BFGS: 719 15:18:19 -145.042753 0.005492 BFGS: 720 15:18:19 -145.042737 0.003938 BFGS: 721 15:18:19 -145.042731 0.002318 BFGS: 722 15:18:20 -145.042739 0.000436 BFGS: 723 15:18:20 -145.042759 0.000543 BFGS: 724 15:18:20 -145.042773 0.000393 BFGS: 725 15:18:21 -145.042776 0.000318 BFGS: 726 15:18:21 -145.042776 0.000238 BFGS: 727 15:18:21 -145.042776 0.000128 BFGS: 728 15:18:22 -145.042774 0.000067 BFGS: 729 15:18:22 -145.042773 0.000013 BFGS: 730 15:18:23 -145.042773 0.000002 BFGS: 731 15:18:23 -145.042773 0.000001 BFGS: 732 15:18:23 -145.042773 0.000000 BFGS: 733 15:18:24 -145.042773 0.000000 BFGS: 734 15:18:24 -145.042773 0.000000 BFGS: 735 15:18:25 -145.042773 0.000000 BFGS: 736 15:18:25 -145.042773 0.000000 BFGS: 737 15:18:25 -145.042773 0.000000 BFGS: 738 15:18:25 -145.042773 0.000000 BFGS: 739 15:18:26 -145.042773 0.000000 Minimization converged after 739 steps. Maximum force component: 6.083425789985139e-09 eV/Angstrom Maximum stress component: 3.289862640885413e-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', '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] [1.96922200e-51 5.00000000e-01 0.00000000e+00] [1.96922200e-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 8.42980493e-01 2.50000000e-01] [3.10156021e-36 1.57019507e-01 2.50000000e-01] [5.00000000e-01 3.42980493e-01 7.50000000e-01] [5.00000000e-01 6.57019507e-01 7.50000000e-01] [2.71601121e-36 1.57019507e-01 7.50000000e-01] [0.00000000e+00 8.42980493e-01 7.50000000e-01] [5.00000000e-01 6.57019507e-01 2.50000000e-01] [5.00000000e-01 3.42980493e-01 2.50000000e-01] [2.37447912e-01 0.00000000e+00 2.50000000e-01] [7.62552088e-01 0.00000000e+00 2.50000000e-01] [2.62552088e-01 5.00000000e-01 7.50000000e-01] [7.37447912e-01 5.00000000e-01 7.50000000e-01] [7.62552088e-01 8.68290572e-36 7.50000000e-01] [2.37447912e-01 6.11891898e-36 7.50000000e-01] [7.37447912e-01 5.00000000e-01 2.50000000e-01] [2.62552088e-01 5.00000000e-01 2.50000000e-01] [6.61120115e-01 3.54013945e-01 7.50000000e-01] [3.38879885e-01 6.45986055e-01 7.50000000e-01] [8.38879885e-01 8.54013945e-01 2.50000000e-01] [1.61120115e-01 1.45986055e-01 2.50000000e-01] [1.61120115e-01 8.54013945e-01 2.50000000e-01] [8.38879885e-01 1.45986055e-01 2.50000000e-01] [3.38879885e-01 3.54013945e-01 7.50000000e-01] [6.61120115e-01 6.45986055e-01 7.50000000e-01] [3.38879885e-01 6.45986055e-01 2.50000000e-01] [6.61120115e-01 3.54013945e-01 2.50000000e-01] [1.61120115e-01 1.45986055e-01 7.50000000e-01] [8.38879885e-01 8.54013945e-01 7.50000000e-01] [8.38879885e-01 1.45986055e-01 7.50000000e-01] [1.61120115e-01 8.54013945e-01 7.50000000e-01] [6.61120115e-01 6.45986055e-01 2.50000000e-01] [3.38879885e-01 3.54013945e-01 2.50000000e-01]] cellpar = Cell([[7.125664199873511, -5.702497256611228e-36, 0.0], [8.167373994085813e-36, 8.989139083424552, 0.0], [0.0, 0.0, 5.00520819039127]]) 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] [ 1.38360697e-56 1.52281939e-20 -5.29947031e-22] [-1.18031581e-20 -2.81717870e-20 1.09508586e-21] [-5.42267438e-22 2.39948154e-20 -3.14656049e-22] [-2.07541046e-56 -2.28422909e-20 -7.94920546e-22] [ 2.79989771e-20 -2.00799501e-20 4.80264497e-22] [-1.20713447e-20 2.28422909e-20 -1.05989406e-21] [-3.56747138e-20 -3.16089123e-20 -7.74219490e-22] [-1.20713447e-20 3.04563879e-20 8.40462869e-22] [ 4.49692633e-28 3.21260249e-09 -2.46775816e-31] [ 8.99385266e-29 -3.21260249e-09 9.25409312e-31] [ 3.59754106e-28 3.21260249e-09 -4.62704656e-31] [ 1.68634737e-28 -3.21260249e-09 1.11049117e-30] [-1.79877053e-28 -3.21260249e-09 2.46775816e-31] [-1.01180842e-28 3.21260249e-09 3.39316748e-31] [-3.59754106e-28 -3.21260249e-09 4.93551633e-31] [-1.79877053e-28 3.21260249e-09 4.93551633e-31] [-4.29093613e-09 3.43393273e-45 9.25409312e-32] [ 4.29093613e-09 -3.43393273e-45 1.23387908e-31] [ 4.29093613e-09 -3.43393273e-45 9.25409312e-32] [-4.29093613e-09 3.43393273e-45 6.16939541e-32] [ 4.29093613e-09 -3.43393273e-45 3.08469771e-32] [-4.29093613e-09 3.43393273e-45 0.00000000e+00] [-4.29093613e-09 3.43393273e-45 0.00000000e+00] [ 4.29093613e-09 -3.43393273e-45 0.00000000e+00] [ 3.65126360e-09 -6.08342579e-09 6.49035825e-11] [-3.65126360e-09 6.08342579e-09 6.49035825e-11] [-3.65126360e-09 -6.08342579e-09 -6.49035825e-11] [ 3.65126360e-09 6.08342579e-09 -6.49035825e-11] [ 3.65126360e-09 -6.08342579e-09 6.49035825e-11] [-3.65126360e-09 6.08342579e-09 6.49035825e-11] [-3.65126360e-09 -6.08342579e-09 -6.49035825e-11] [ 3.65126360e-09 6.08342579e-09 -6.49035825e-11] [-3.65126360e-09 6.08342579e-09 -6.49035825e-11] [ 3.65126360e-09 -6.08342579e-09 -6.49035825e-11] [ 3.65126360e-09 6.08342579e-09 6.49035825e-11] [-3.65126360e-09 -6.08342579e-09 6.49035825e-11] [-3.65126360e-09 6.08342579e-09 -6.49035825e-11] [ 3.65126360e-09 -6.08342579e-09 -6.49035825e-11] [ 3.65126360e-09 6.08342579e-09 6.49035825e-11] [-3.65126360e-09 -6.08342579e-09 6.49035825e-11]] stress = [ 2.18080609e-10 3.28986264e-10 -1.55763636e-11 0.00000000e+00 0.00000000e+00 2.77549710e-46] energy per atom = -2.9860305803641576 =============================================== 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.