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_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== 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 15:12:34 -92.769003 16.698172 BFGS: 1 15:12:34 -101.946656 5.685371 BFGS: 2 15:12:34 -104.074068 4.379720 BFGS: 3 15:12:34 -105.064080 4.142806 BFGS: 4 15:12:34 -105.789586 4.023761 BFGS: 5 15:12:35 -106.396081 3.882988 BFGS: 6 15:12:35 -106.939184 3.750607 BFGS: 7 15:12:35 -107.437049 3.619946 BFGS: 8 15:12:36 -107.899870 3.490809 BFGS: 9 15:12:37 -108.332771 3.362339 BFGS: 10 15:12:37 -108.732362 3.213702 BFGS: 11 15:12:38 -109.130359 3.118742 BFGS: 12 15:12:39 -109.512424 3.023036 BFGS: 13 15:12:40 -109.877999 2.933706 BFGS: 14 15:12:40 -110.226749 2.846980 BFGS: 15 15:12:41 -110.559101 2.751780 BFGS: 16 15:12:41 -110.859887 2.668576 BFGS: 17 15:12:42 -111.153743 2.577821 BFGS: 18 15:12:42 -111.429670 2.474352 BFGS: 19 15:12:43 -111.686806 2.378278 BFGS: 20 15:12:43 -111.932576 2.286050 BFGS: 21 15:12:44 -112.169623 2.198161 BFGS: 22 15:12:45 -112.399303 2.115265 BFGS: 23 15:12:45 -112.622161 2.037217 BFGS: 24 15:12:46 -112.838324 1.963562 BFGS: 25 15:12:46 -113.047843 1.893845 BFGS: 26 15:12:47 -113.250836 1.827694 BFGS: 27 15:12:48 -113.366010 1.775032 BFGS: 28 15:12:48 -113.559021 1.718013 BFGS: 29 15:12:48 -113.746572 1.660614 BFGS: 30 15:12:49 -113.928805 1.605601 BFGS: 31 15:12:49 -114.105903 1.553094 BFGS: 32 15:12:50 -114.277953 1.502813 BFGS: 33 15:12:51 -114.445647 1.454624 BFGS: 34 15:12:51 -114.608420 1.408292 BFGS: 35 15:12:52 -114.766817 1.363754 BFGS: 36 15:12:52 -114.920864 1.320763 BFGS: 37 15:12:53 -115.070786 1.279255 BFGS: 38 15:12:54 -115.216707 1.261922 BFGS: 39 15:12:54 -115.358740 1.246854 BFGS: 40 15:12:55 -115.496990 1.230902 BFGS: 41 15:12:56 -115.631552 1.214085 BFGS: 42 15:12:56 -115.762513 1.196412 BFGS: 43 15:12:57 -115.889956 1.177882 BFGS: 44 15:12:57 -116.013956 1.158484 BFGS: 45 15:12:58 -116.134586 1.138200 BFGS: 46 15:12:58 -116.257539 1.105299 BFGS: 47 15:12:59 -116.371465 1.083518 BFGS: 48 15:13:00 -116.486460 1.048072 BFGS: 49 15:13:01 -116.593824 1.022559 BFGS: 50 15:13:01 -116.697243 0.998693 BFGS: 51 15:13:02 -116.795725 0.967828 BFGS: 52 15:13:02 -116.892766 0.940998 BFGS: 53 15:13:03 -116.986979 0.912619 BFGS: 54 15:13:03 -117.078197 0.882176 BFGS: 55 15:13:04 -117.166753 0.850766 BFGS: 56 15:13:05 -117.252670 0.818261 BFGS: 57 15:13:06 -117.335856 0.783657 BFGS: 58 15:13:07 -117.415913 0.740942 BFGS: 59 15:13:07 -117.487314 0.626440 BFGS: 60 15:13:08 -117.552378 0.588002 BFGS: 61 15:13:08 -117.617727 0.566763 BFGS: 62 15:13:09 -117.680938 0.559346 BFGS: 63 15:13:09 -117.742491 0.549203 BFGS: 64 15:13:10 -117.802603 0.536211 BFGS: 65 15:13:10 -117.781861 0.532535 BFGS: 66 15:13:11 -117.840348 0.526101 BFGS: 67 15:13:12 -117.897020 0.523576 BFGS: 68 15:13:13 -117.951634 0.526748 BFGS: 69 15:13:13 -118.003898 0.537304 BFGS: 70 15:13:14 -118.054155 0.556037 BFGS: 71 15:13:14 -118.100629 0.584611 BFGS: 72 15:13:15 -118.143841 0.621919 BFGS: 73 15:13:15 -118.183773 0.665935 BFGS: 74 15:13:16 -118.220881 0.712916 BFGS: 75 15:13:16 -118.256188 0.758192 BFGS: 76 15:13:17 -118.290920 0.798342 BFGS: 77 15:13:17 -118.326034 0.832376 BFGS: 78 15:13:18 -118.362187 0.860731 BFGS: 79 15:13:18 -118.399803 0.884065 BFGS: 80 15:13:18 -118.439326 0.904306 BFGS: 81 15:13:19 -118.480643 0.922327 BFGS: 82 15:13:19 -118.523752 0.938919 BFGS: 83 15:13:20 -118.568561 0.954662 BFGS: 84 15:13:20 -118.614922 0.969909 BFGS: 85 15:13:21 -118.662653 0.984818 BFGS: 86 15:13:21 -118.711448 0.999353 BFGS: 87 15:13:22 -118.760627 1.013249 BFGS: 88 15:13:22 -118.810009 1.025419 BFGS: 89 15:13:23 -118.859988 1.037241 BFGS: 90 15:13:23 -118.910281 1.048213 BFGS: 91 15:13:23 -118.960851 1.058212 BFGS: 92 15:13:24 -119.011661 1.067152 BFGS: 93 15:13:24 -119.062670 1.074976 BFGS: 94 15:13:25 -119.113833 1.081657 BFGS: 95 15:13:25 -119.165107 1.087193 BFGS: 96 15:13:25 -119.216445 1.091603 BFGS: 97 15:13:26 -119.267747 1.094915 BFGS: 98 15:13:27 -119.318587 1.097160 BFGS: 99 15:13:27 -119.369984 1.097527 BFGS: 100 15:13:27 -119.419818 1.097810 BFGS: 101 15:13:28 -119.468994 1.097226 BFGS: 102 15:13:28 -119.517479 1.095868 BFGS: 103 15:13:29 -119.565268 1.093810 BFGS: 104 15:13:30 -119.612299 1.091153 BFGS: 105 15:13:30 -119.658578 1.087955 BFGS: 106 15:13:31 -119.704099 1.084276 BFGS: 107 15:13:31 -119.748857 1.080169 BFGS: 108 15:13:32 -119.792853 1.075675 BFGS: 109 15:13:33 -119.836101 1.070826 BFGS: 110 15:13:33 -119.878588 1.065657 BFGS: 111 15:13:34 -119.921308 1.059452 BFGS: 112 15:13:34 -119.962312 1.053517 BFGS: 113 15:13:35 -120.002578 1.047353 BFGS: 114 15:13:35 -120.042775 1.039542 BFGS: 115 15:13:36 -120.081743 1.029272 BFGS: 116 15:13:37 -120.119790 1.023535 BFGS: 117 15:13:38 -120.157214 1.017362 BFGS: 118 15:13:38 -120.194026 1.010752 BFGS: 119 15:13:39 -120.230235 1.003701 BFGS: 120 15:13:39 -120.265847 0.996207 BFGS: 121 15:13:40 -120.300858 0.988328 BFGS: 122 15:13:40 -120.335296 0.979736 BFGS: 123 15:13:41 -120.369177 0.970723 BFGS: 124 15:13:41 -120.402511 0.961277 BFGS: 125 15:13:42 -120.435305 0.951388 BFGS: 126 15:13:43 -120.467568 0.941048 BFGS: 127 15:13:43 -120.499305 0.930250 BFGS: 128 15:13:44 -120.532482 0.918323 BFGS: 129 15:13:45 -120.563273 0.906314 BFGS: 130 15:13:45 -120.593529 0.893905 BFGS: 131 15:13:46 -120.623255 0.881084 BFGS: 132 15:13:47 -120.652454 0.867843 BFGS: 133 15:13:47 -120.681126 0.854180 BFGS: 134 15:13:48 -120.709271 0.840097 BFGS: 135 15:13:48 -120.736888 0.825599 BFGS: 136 15:13:49 -120.763975 0.810695 BFGS: 137 15:13:49 -120.790530 0.795395 BFGS: 138 15:13:49 -120.816548 0.779712 BFGS: 139 15:13:50 -120.842025 0.763662 BFGS: 140 15:13:50 -120.866958 0.747261 BFGS: 141 15:13:51 -120.891341 0.730526 BFGS: 142 15:13:51 -120.915170 0.713475 BFGS: 143 15:13:52 -120.938439 0.696126 BFGS: 144 15:13:52 -120.961143 0.678498 BFGS: 145 15:13:53 -120.983278 0.660610 BFGS: 146 15:13:54 -121.005023 0.642323 BFGS: 147 15:13:55 -121.029523 0.627782 BFGS: 148 15:13:55 -121.050069 0.619582 BFGS: 149 15:13:56 -121.071110 0.611314 BFGS: 150 15:13:56 -121.090464 0.602950 BFGS: 151 15:13:57 -121.109197 0.594542 BFGS: 152 15:13:57 -121.127315 0.586091 BFGS: 153 15:13:58 -121.144823 0.577595 BFGS: 154 15:13:58 -121.161725 0.569056 BFGS: 155 15:13:58 -121.178025 0.560477 BFGS: 156 15:13:59 -121.193730 0.551859 BFGS: 157 15:14:00 -121.208840 0.543206 BFGS: 158 15:14:00 -121.223370 0.534525 BFGS: 159 15:14:00 -121.237323 0.525820 BFGS: 160 15:14:01 -121.250811 0.517848 BFGS: 161 15:14:02 -121.263823 0.509207 BFGS: 162 15:14:02 -121.276275 0.500552 BFGS: 163 15:14:02 -121.288179 0.491889 BFGS: 164 15:14:03 -121.299546 0.483229 BFGS: 165 15:14:04 -121.310362 0.474601 BFGS: 166 15:14:04 -121.320605 0.466048 BFGS: 167 15:14:05 -121.330296 0.457582 BFGS: 168 15:14:05 -121.339460 0.449213 BFGS: 169 15:14:05 -121.348120 0.440953 BFGS: 170 15:14:05 -121.356302 0.432812 BFGS: 171 15:14:06 -121.364032 0.424801 BFGS: 172 15:14:06 -121.371336 0.416931 BFGS: 173 15:14:06 -121.378241 0.409213 BFGS: 174 15:14:07 -121.384776 0.401656 BFGS: 175 15:14:07 -121.390968 0.394270 BFGS: 176 15:14:08 -121.396846 0.387066 BFGS: 177 15:14:08 -121.402439 0.380052 BFGS: 178 15:14:09 -121.407777 0.373236 BFGS: 179 15:14:09 -121.412888 0.366627 BFGS: 180 15:14:10 -121.417801 0.360230 BFGS: 181 15:14:10 -121.422546 0.354054 BFGS: 182 15:14:11 -121.427150 0.348101 BFGS: 183 15:14:12 -121.431642 0.342377 BFGS: 184 15:14:12 -121.436048 0.336885 BFGS: 185 15:14:13 -121.440395 0.331626 BFGS: 186 15:14:13 -121.444709 0.326603 BFGS: 187 15:14:14 -121.449013 0.327118 BFGS: 188 15:14:15 -121.453329 0.332190 BFGS: 189 15:14:16 -121.457681 0.337038 BFGS: 190 15:14:16 -121.462086 0.341659 BFGS: 191 15:14:17 -121.466564 0.346055 BFGS: 192 15:14:17 -121.471132 0.350227 BFGS: 193 15:14:18 -121.475803 0.354177 BFGS: 194 15:14:18 -121.480593 0.357912 BFGS: 195 15:14:19 -121.485512 0.361434 BFGS: 196 15:14:19 -121.490570 0.364742 BFGS: 197 15:14:20 -121.495777 0.367860 BFGS: 198 15:14:20 -121.501140 0.370785 BFGS: 199 15:14:21 -121.506665 0.373525 BFGS: 200 15:14:21 -121.512357 0.376086 BFGS: 201 15:14:22 -121.518220 0.378475 BFGS: 202 15:14:22 -121.524258 0.380700 BFGS: 203 15:14:23 -121.530471 0.382767 BFGS: 204 15:14:23 -121.536863 0.384684 BFGS: 205 15:14:23 -121.543432 0.386457 BFGS: 206 15:14:24 -121.550179 0.388094 BFGS: 207 15:14:24 -121.557105 0.389600 BFGS: 208 15:14:24 -121.564207 0.390981 BFGS: 209 15:14:25 -121.571484 0.392245 BFGS: 210 15:14:25 -121.578936 0.393396 BFGS: 211 15:14:26 -121.586559 0.394440 BFGS: 212 15:14:26 -121.594352 0.395383 BFGS: 213 15:14:27 -121.602312 0.396229 BFGS: 214 15:14:27 -121.610437 0.396984 BFGS: 215 15:14:28 -121.618724 0.397653 BFGS: 216 15:14:29 -121.627171 0.398239 BFGS: 217 15:14:29 -121.635774 0.398747 BFGS: 218 15:14:29 -121.644531 0.399182 BFGS: 219 15:14:30 -121.653438 0.399548 BFGS: 220 15:14:30 -121.662494 0.399847 BFGS: 221 15:14:31 -121.671695 0.400085 BFGS: 222 15:14:31 -121.681038 0.400263 BFGS: 223 15:14:32 -121.690520 0.400387 BFGS: 224 15:14:32 -121.700139 0.400458 BFGS: 225 15:14:33 -121.709891 0.400480 BFGS: 226 15:14:33 -121.719774 0.400456 BFGS: 227 15:14:33 -121.729785 0.400388 BFGS: 228 15:14:34 -121.739921 0.400280 BFGS: 229 15:14:34 -121.750180 0.400133 BFGS: 230 15:14:35 -121.760560 0.399950 BFGS: 231 15:14:35 -121.771056 0.399734 BFGS: 232 15:14:36 -121.781668 0.399487 BFGS: 233 15:14:36 -121.792393 0.399211 BFGS: 234 15:14:37 -121.803228 0.398907 BFGS: 235 15:14:37 -121.814171 0.398578 BFGS: 236 15:14:38 -121.825220 0.398226 BFGS: 237 15:14:38 -121.836373 0.397852 BFGS: 238 15:14:39 -121.847627 0.397459 BFGS: 239 15:14:39 -121.858980 0.397046 BFGS: 240 15:14:40 -121.870431 0.396617 BFGS: 241 15:14:40 -121.881977 0.396173 BFGS: 242 15:14:40 -121.893617 0.395714 BFGS: 243 15:14:41 -121.905348 0.395243 BFGS: 244 15:14:41 -121.917170 0.394759 BFGS: 245 15:14:42 -121.929080 0.394266 BFGS: 246 15:14:42 -121.941076 0.393763 BFGS: 247 15:14:42 -121.953157 0.393251 BFGS: 248 15:14:43 -121.965322 0.392732 BFGS: 249 15:14:44 -121.977568 0.392207 BFGS: 250 15:14:44 -121.989889 0.391677 BFGS: 251 15:14:45 -122.002307 0.391154 BFGS: 252 15:14:45 -122.014804 0.390621 BFGS: 253 15:14:46 -122.027377 0.390081 BFGS: 254 15:14:46 -122.040025 0.389535 BFGS: 255 15:14:47 -122.052746 0.388985 BFGS: 256 15:14:47 -122.065539 0.388433 BFGS: 257 15:14:48 -122.078402 0.387878 BFGS: 258 15:14:48 -122.091335 0.387323 BFGS: 259 15:14:48 -122.104335 0.386768 BFGS: 260 15:14:49 -122.117403 0.386213 BFGS: 261 15:14:49 -122.130537 0.385659 BFGS: 262 15:14:50 -122.143736 0.385108 BFGS: 263 15:14:50 -122.156998 0.384558 BFGS: 264 15:14:51 -122.170323 0.384011 BFGS: 265 15:14:51 -122.183711 0.383467 BFGS: 266 15:14:52 -122.197159 0.382927 BFGS: 267 15:14:52 -122.210667 0.382390 BFGS: 268 15:14:53 -122.224235 0.381857 BFGS: 269 15:14:53 -122.237861 0.381328 BFGS: 270 15:14:54 -122.251544 0.380803 BFGS: 271 15:14:54 -122.265284 0.380283 BFGS: 272 15:14:55 -122.279080 0.379767 BFGS: 273 15:14:55 -122.292930 0.379256 BFGS: 274 15:14:55 -122.306835 0.378750 BFGS: 275 15:14:56 -122.320792 0.378249 BFGS: 276 15:14:56 -122.334802 0.377754 BFGS: 277 15:14:56 -122.348864 0.377264 BFGS: 278 15:14:57 -122.362976 0.376779 BFGS: 279 15:14:57 -122.377138 0.376300 BFGS: 280 15:14:58 -122.391350 0.375826 BFGS: 281 15:14:58 -122.405610 0.375358 BFGS: 282 15:14:58 -122.419917 0.374896 BFGS: 283 15:14:59 -122.434271 0.374439 BFGS: 284 15:14:59 -122.448671 0.373988 BFGS: 285 15:15:00 -122.463116 0.373543 BFGS: 286 15:15:00 -122.477605 0.373103 BFGS: 287 15:15:00 -122.492137 0.372670 BFGS: 288 15:15:01 -122.506712 0.372242 BFGS: 289 15:15:01 -122.521328 0.371819 BFGS: 290 15:15:02 -122.535985 0.371403 BFGS: 291 15:15:02 -122.550682 0.370992 BFGS: 292 15:15:02 -122.565418 0.370586 BFGS: 293 15:15:03 -122.580191 0.370187 BFGS: 294 15:15:03 -122.595002 0.369792 BFGS: 295 15:15:04 -122.609849 0.369403 BFGS: 296 15:15:04 -122.624730 0.369019 BFGS: 297 15:15:04 -122.639647 0.368641 BFGS: 298 15:15:05 -122.654596 0.368268 BFGS: 299 15:15:05 -122.669578 0.367900 BFGS: 300 15:15:05 -122.684591 0.367538 BFGS: 301 15:15:06 -122.699635 0.367180 BFGS: 302 15:15:06 -122.714708 0.366827 BFGS: 303 15:15:07 -122.729809 0.366478 BFGS: 304 15:15:07 -122.744938 0.366134 BFGS: 305 15:15:07 -122.760093 0.365795 BFGS: 306 15:15:08 -122.775274 0.365459 BFGS: 307 15:15:08 -122.790479 0.365128 BFGS: 308 15:15:09 -122.805708 0.364801 BFGS: 309 15:15:09 -122.820958 0.364477 BFGS: 310 15:15:09 -122.836230 0.364157 BFGS: 311 15:15:10 -122.851523 0.363840 BFGS: 312 15:15:10 -122.866834 0.363526 BFGS: 313 15:15:11 -122.882163 0.363215 BFGS: 314 15:15:11 -122.897509 0.362908 BFGS: 315 15:15:11 -122.912872 0.362602 BFGS: 316 15:15:12 -122.928249 0.362299 BFGS: 317 15:15:12 -122.943639 0.361999 BFGS: 318 15:15:13 -122.959043 0.361700 BFGS: 319 15:15:13 -122.974457 0.361404 BFGS: 320 15:15:13 -122.989883 0.361108 BFGS: 321 15:15:14 -123.005317 0.360815 BFGS: 322 15:15:14 -123.020760 0.360522 BFGS: 323 15:15:14 -123.036210 0.360230 BFGS: 324 15:15:15 -123.051666 0.359939 BFGS: 325 15:15:15 -123.067127 0.359649 BFGS: 326 15:15:16 -123.082592 0.359359 BFGS: 327 15:15:16 -123.098060 0.359069 BFGS: 328 15:15:16 -123.113529 0.358779 BFGS: 329 15:15:17 -123.128999 0.358488 BFGS: 330 15:15:17 -123.144469 0.358197 BFGS: 331 15:15:18 -123.159938 0.357906 BFGS: 332 15:15:18 -123.175404 0.357613 BFGS: 333 15:15:18 -123.190867 0.357319 BFGS: 334 15:15:18 -123.206325 0.357024 BFGS: 335 15:15:19 -123.221778 0.356727 BFGS: 336 15:15:19 -123.237224 0.356427 BFGS: 337 15:15:19 -123.252663 0.356127 BFGS: 338 15:15:20 -123.268094 0.355825 BFGS: 339 15:15:20 -123.283515 0.355520 BFGS: 340 15:15:21 -123.298926 0.355212 BFGS: 341 15:15:21 -123.314326 0.354902 BFGS: 342 15:15:22 -123.329714 0.354589 BFGS: 343 15:15:22 -123.345089 0.354272 BFGS: 344 15:15:23 -123.360450 0.353953 BFGS: 345 15:15:23 -123.375796 0.353630 BFGS: 346 15:15:23 -123.391127 0.353303 BFGS: 347 15:15:24 -123.406441 0.352973 BFGS: 348 15:15:24 -123.421739 0.352639 BFGS: 349 15:15:24 -123.437018 0.352302 BFGS: 350 15:15:25 -123.452278 0.351960 BFGS: 351 15:15:25 -123.467519 0.351614 BFGS: 352 15:15:26 -123.482740 0.351264 BFGS: 353 15:15:26 -123.497940 0.350909 BFGS: 354 15:15:26 -123.513118 0.350549 BFGS: 355 15:15:27 -123.528274 0.350186 BFGS: 356 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1395 15:18:09 -128.273970 0.475302 BFGS: 1396 15:18:09 -128.274684 0.473095 BFGS: 1397 15:18:09 -128.275400 0.470871 BFGS: 1398 15:18:09 -128.276117 0.468630 BFGS: 1399 15:18:09 -128.276837 0.466371 BFGS: 1400 15:18:09 -128.277558 0.464096 BFGS: 1401 15:18:09 -128.278280 0.461804 BFGS: 1402 15:18:09 -128.279005 0.459495 BFGS: 1403 15:18:09 -128.279730 0.457170 BFGS: 1404 15:18:09 -128.280457 0.454828 BFGS: 1405 15:18:09 -128.281186 0.452470 BFGS: 1406 15:18:09 -128.281916 0.450096 BFGS: 1407 15:18:09 -128.282647 0.447705 BFGS: 1408 15:18:09 -128.283379 0.445299 BFGS: 1409 15:18:09 -128.284112 0.442878 BFGS: 1410 15:18:09 -128.284845 0.440440 BFGS: 1411 15:18:09 -128.285580 0.437987 BFGS: 1412 15:18:09 -128.286316 0.435519 BFGS: 1413 15:18:10 -128.287052 0.433036 BFGS: 1414 15:18:10 -128.287789 0.430538 BFGS: 1415 15:18:10 -128.288526 0.428025 BFGS: 1416 15:18:10 -128.289264 0.425497 BFGS: 1417 15:18:10 -128.290002 0.422956 BFGS: 1418 15:18:10 -128.290741 0.420400 BFGS: 1419 15:18:10 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0.352459 BFGS: 1444 15:18:11 -128.309722 0.349605 BFGS: 1445 15:18:11 -128.310432 0.346743 BFGS: 1446 15:18:11 -128.311139 0.343872 BFGS: 1447 15:18:11 -128.311844 0.340994 BFGS: 1448 15:18:11 -128.312546 0.338108 BFGS: 1449 15:18:11 -128.313245 0.335215 BFGS: 1450 15:18:11 -128.313941 0.332315 BFGS: 1451 15:18:12 -128.314635 0.329409 BFGS: 1452 15:18:12 -128.315325 0.326495 BFGS: 1453 15:18:12 -128.316013 0.323576 BFGS: 1454 15:18:12 -128.316697 0.320650 BFGS: 1455 15:18:12 -128.317378 0.317719 BFGS: 1456 15:18:12 -128.318055 0.314782 BFGS: 1457 15:18:12 -128.318729 0.311840 BFGS: 1458 15:18:12 -128.319400 0.308893 BFGS: 1459 15:18:12 -128.320066 0.305941 BFGS: 1460 15:18:12 -128.320729 0.302985 BFGS: 1461 15:18:12 -128.321389 0.300024 BFGS: 1462 15:18:12 -128.322044 0.297060 BFGS: 1463 15:18:12 -128.322695 0.294091 BFGS: 1464 15:18:12 -128.323342 0.291119 BFGS: 1465 15:18:12 -128.323985 0.288144 BFGS: 1466 15:18:13 -128.324624 0.285166 BFGS: 1467 15:18:13 -128.325258 0.282186 BFGS: 1468 15:18:13 -128.325888 0.279202 BFGS: 1469 15:18:13 -128.326513 0.276217 BFGS: 1470 15:18:13 -128.327134 0.273229 BFGS: 1471 15:18:13 -128.327750 0.270239 BFGS: 1472 15:18:13 -128.328361 0.267248 BFGS: 1473 15:18:13 -128.328968 0.264256 BFGS: 1474 15:18:13 -128.329570 0.261262 BFGS: 1475 15:18:13 -128.330166 0.258267 BFGS: 1476 15:18:13 -128.330758 0.255272 BFGS: 1477 15:18:13 -128.331344 0.252275 BFGS: 1478 15:18:13 -128.331926 0.249278 BFGS: 1479 15:18:13 -128.332502 0.246271 BFGS: 1480 15:18:13 -128.333072 0.243288 BFGS: 1481 15:18:13 -128.333638 0.240289 BFGS: 1482 15:18:13 -128.334198 0.237295 BFGS: 1483 15:18:13 -128.334752 0.234295 BFGS: 1484 15:18:13 -128.335301 0.231300 BFGS: 1485 15:18:14 -128.335845 0.228302 BFGS: 1486 15:18:14 -128.336383 0.225306 BFGS: 1487 15:18:14 -128.336915 0.222310 BFGS: 1488 15:18:14 -128.337441 0.219316 BFGS: 1489 15:18:14 -128.337962 0.216321 BFGS: 1490 15:18:14 -128.338476 0.213329 BFGS: 1491 15:18:14 -128.338985 0.210337 BFGS: 1492 15:18:14 -128.339488 0.207346 BFGS: 1493 15:18:14 -128.339985 0.204357 BFGS: 1494 15:18:14 -128.340476 0.201370 BFGS: 1495 15:18:14 -128.340960 0.198383 BFGS: 1496 15:18:14 -128.341439 0.195399 BFGS: 1497 15:18:14 -128.341911 0.192416 BFGS: 1498 15:18:14 -128.342378 0.189435 BFGS: 1499 15:18:14 -128.342838 0.186456 BFGS: 1500 15:18:14 -128.343291 0.183478 BFGS: 1501 15:18:14 -128.343739 0.180503 BFGS: 1502 15:18:14 -128.344180 0.177530 BFGS: 1503 15:18:15 -128.344614 0.174560 BFGS: 1504 15:18:15 -128.345042 0.171592 BFGS: 1505 15:18:15 -128.345464 0.168626 BFGS: 1506 15:18:15 -128.345879 0.165663 BFGS: 1507 15:18:15 -128.346288 0.162702 BFGS: 1508 15:18:15 -128.346690 0.159745 BFGS: 1509 15:18:16 -128.347085 0.156790 BFGS: 1510 15:18:16 -128.347474 0.153838 BFGS: 1511 15:18:16 -128.347856 0.150889 BFGS: 1512 15:18:16 -128.348232 0.147944 BFGS: 1513 15:18:17 -128.348600 0.145001 BFGS: 1514 15:18:17 -128.348962 0.142062 BFGS: 1515 15:18:17 -128.349317 0.139126 BFGS: 1516 15:18:18 -128.349666 0.136193 BFGS: 1517 15:18:18 -128.350007 0.133264 BFGS: 1518 15:18:18 -128.350342 0.130339 BFGS: 1519 15:18:18 -128.350669 0.127417 BFGS: 1520 15:18:18 -128.350990 0.124499 BFGS: 1521 15:18:19 -128.351304 0.121584 BFGS: 1522 15:18:19 -128.351611 0.118674 BFGS: 1523 15:18:19 -128.351911 0.115767 BFGS: 1524 15:18:19 -128.352204 0.112864 BFGS: 1525 15:18:19 -128.352490 0.109965 BFGS: 1526 15:18:20 -128.352768 0.107071 BFGS: 1527 15:18:20 -128.353040 0.104180 BFGS: 1528 15:18:20 -128.353305 0.101294 BFGS: 1529 15:18:20 -128.353562 0.098411 BFGS: 1530 15:18:20 -128.353813 0.095533 BFGS: 1531 15:18:21 -128.354056 0.092659 BFGS: 1532 15:18:21 -128.354292 0.089800 BFGS: 1533 15:18:21 -128.354521 0.086916 BFGS: 1534 15:18:21 -128.354743 0.084051 BFGS: 1535 15:18:22 -128.354957 0.081207 BFGS: 1536 15:18:22 -128.355165 0.078354 BFGS: 1537 15:18:22 -128.355365 0.075506 BFGS: 1538 15:18:22 -128.355557 0.072658 BFGS: 1539 15:18:23 -128.355743 0.069822 BFGS: 1540 15:18:23 -128.355921 0.066984 BFGS: 1541 15:18:23 -128.356092 0.064155 BFGS: 1542 15:18:24 -128.356256 0.061326 BFGS: 1543 15:18:24 -128.356412 0.058504 BFGS: 1544 15:18:24 -128.356561 0.055683 BFGS: 1545 15:18:24 -128.356702 0.052868 BFGS: 1546 15:18:24 -128.356836 0.050054 BFGS: 1547 15:18:25 -128.356963 0.047245 BFGS: 1548 15:18:25 -128.357083 0.044437 BFGS: 1549 15:18:25 -128.357195 0.041633 BFGS: 1550 15:18:25 -128.357299 0.038831 BFGS: 1551 15:18:25 -128.357396 0.036031 BFGS: 1552 15:18:25 -128.357486 0.033233 BFGS: 1553 15:18:25 -128.357568 0.030437 BFGS: 1554 15:18:25 -128.357642 0.027640 BFGS: 1555 15:18:25 -128.357709 0.024845 BFGS: 1556 15:18:25 -128.357769 0.022048 BFGS: 1557 15:18:25 -128.357821 0.019251 BFGS: 1558 15:18:25 -128.357865 0.016450 BFGS: 1559 15:18:25 -128.357901 0.013646 BFGS: 1560 15:18:25 -128.357930 0.010835 BFGS: 1561 15:18:26 -128.357952 0.008014 BFGS: 1562 15:18:26 -128.357965 0.005176 BFGS: 1563 15:18:26 -128.357970 0.002311 BFGS: 1564 15:18:26 -128.357969 0.000308 BFGS: 1565 15:18:27 -128.357969 0.000285 BFGS: 1566 15:18:27 -128.357968 0.000314 BFGS: 1567 15:18:27 -128.357968 0.000189 BFGS: 1568 15:18:27 -128.357968 0.000102 BFGS: 1569 15:18:27 -128.357968 0.000054 BFGS: 1570 15:18:28 -128.357968 0.000005 BFGS: 1571 15:18:28 -128.357968 0.000001 BFGS: 1572 15:18:28 -128.357968 0.000000 BFGS: 1573 15:18:28 -128.357968 0.000000 BFGS: 1574 15:18:29 -128.357968 0.000000 Minimization converged after 1574 steps. Maximum force component: 2.940520420321567e-09 eV/Angstrom Maximum stress component: 1.051123522054932e-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] [2.95650104e-52 5.00000000e-01 0.00000000e+00] [2.95650104e-52 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] [5.66725457e-39 8.26118027e-01 2.50000000e-01] [1.31030612e-36 1.73881973e-01 2.50000000e-01] [5.00000000e-01 3.26118027e-01 7.50000000e-01] [5.00000000e-01 6.73881973e-01 7.50000000e-01] [0.00000000e+00 1.73881973e-01 7.50000000e-01] [1.34193991e-36 8.26118027e-01 7.50000000e-01] [5.00000000e-01 6.73881973e-01 2.50000000e-01] [5.00000000e-01 3.26118027e-01 2.50000000e-01] [1.73881973e-01 0.00000000e+00 2.50000000e-01] [8.26118027e-01 0.00000000e+00 2.50000000e-01] [3.26118027e-01 5.00000000e-01 7.50000000e-01] [6.73881973e-01 5.00000000e-01 7.50000000e-01] [8.26118027e-01 1.44617713e-35 7.50000000e-01] [1.73881973e-01 0.00000000e+00 7.50000000e-01] [6.73881973e-01 5.00000000e-01 2.50000000e-01] [3.26118027e-01 5.00000000e-01 2.50000000e-01] [6.47843916e-01 3.52156084e-01 7.99198062e-01] [3.52156084e-01 6.47843916e-01 7.99198062e-01] [8.52156084e-01 8.52156084e-01 2.00801938e-01] [1.47843916e-01 1.47843916e-01 2.00801938e-01] [1.47843916e-01 8.52156084e-01 2.99198062e-01] [8.52156084e-01 1.47843916e-01 2.99198062e-01] [3.52156084e-01 3.52156084e-01 7.00801938e-01] [6.47843916e-01 6.47843916e-01 7.00801938e-01] [3.52156084e-01 6.47843916e-01 2.00801938e-01] [6.47843916e-01 3.52156084e-01 2.00801938e-01] [1.47843916e-01 1.47843916e-01 7.99198062e-01] [8.52156084e-01 8.52156084e-01 7.99198062e-01] [8.52156084e-01 1.47843916e-01 7.00801938e-01] [1.47843916e-01 8.52156084e-01 7.00801938e-01] [6.47843916e-01 6.47843916e-01 2.99198062e-01] [3.52156084e-01 3.52156084e-01 2.99198062e-01]] cellpar = Cell([[7.910259757958533, 1.8574262875453645e-36, 0.0], [-2.3218106059118856e-36, 7.910259756443652, 0.0], [0.0, 0.0, 10.979208130796968]]) 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] [-1.60806015e-19 5.36020051e-20 0.00000000e+00] [ 5.36020051e-20 5.36020051e-20 -1.85995020e-20] [-1.34005013e-20 -2.01007519e-20 0.00000000e+00] [-6.70025064e-20 -8.37531329e-21 -1.67395518e-19] [ 1.99960605e-20 2.85284109e-21 1.08981457e-20] [ 1.15579323e-19 -6.70025064e-21 3.71990041e-20] [-1.33291802e-19 -6.47647273e-20 1.65492884e-20] [ 4.71996019e-56 -1.60806015e-19 0.00000000e+00] [-3.99366059e-28 1.45047195e-11 1.38577089e-28] [ 4.25740905e-48 -1.45047195e-11 -1.73221361e-28] [-1.99683030e-28 1.45047195e-11 6.92885445e-29] [ 1.99683030e-28 -1.45047195e-11 1.38577089e-28] [ 3.99366059e-28 -1.45047195e-11 -1.38577089e-28] [-4.25740905e-48 1.45047195e-11 1.38577089e-28] [ 4.25740905e-48 -1.45047195e-11 0.00000000e+00] [ 9.98415148e-29 1.45047195e-11 1.73221361e-28] [-1.88681021e-10 3.99366059e-28 -2.77154178e-28] [ 1.88681021e-10 5.03887645e-28 2.07865634e-28] [ 1.88681021e-10 7.98732118e-28 0.00000000e+00] [-1.88681021e-10 -4.43046245e-47 -3.46442723e-28] [ 1.88681021e-10 -6.98890603e-28 -3.46442723e-28] [-1.88681021e-10 1.99683030e-28 -2.77154178e-28] [-1.88681021e-10 9.98415148e-29 -1.03932817e-28] [ 1.88681021e-10 -7.98732118e-28 2.77154178e-28] [-2.94052042e-09 1.93321131e-09 1.17236280e-09] [ 2.94052042e-09 -1.93321131e-09 1.17236280e-09] [ 2.94052042e-09 1.93321131e-09 -1.17236280e-09] [-2.94052042e-09 -1.93321131e-09 -1.17236280e-09] [-2.94052042e-09 1.93321131e-09 1.17236280e-09] [ 2.94052042e-09 -1.93321131e-09 1.17236280e-09] [ 2.94052042e-09 1.93321131e-09 -1.17236280e-09] [-2.94052042e-09 -1.93321131e-09 -1.17236280e-09] [ 2.94052042e-09 -1.93321131e-09 -1.17236280e-09] [-2.94052042e-09 1.93321131e-09 -1.17236280e-09] [-2.94052042e-09 -1.93321131e-09 1.17236280e-09] [ 2.94052042e-09 1.93321131e-09 1.17236280e-09] [ 2.94052042e-09 -1.93321131e-09 -1.17236280e-09] [-2.94052042e-09 1.93321131e-09 -1.17236280e-09] [-2.94052042e-09 -1.93321131e-09 1.17236280e-09] [ 2.94052042e-09 1.93321131e-09 1.17236280e-09]] stress = [-5.73365256e-11 -1.05112352e-10 -6.27409674e-11 0.00000000e+00 0.00000000e+00 8.26226032e-28] energy per atom = -2.64529641291274 =============================================== 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_tI48_140_cdej_l. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.