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_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_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 15:17:12 -112.276605 2.094806 BFGS: 1 15:17:13 -112.948877 2.009986 BFGS: 2 15:17:14 -113.943903 1.878121 BFGS: 3 15:17:14 -114.980715 1.759861 BFGS: 4 15:17:15 -115.961732 1.663027 BFGS: 5 15:17:16 -116.871195 1.601945 BFGS: 6 15:17:17 -117.737097 1.566042 BFGS: 7 15:17:17 -118.604538 1.519478 BFGS: 8 15:17:18 -119.379250 1.589867 BFGS: 9 15:17:18 -119.369670 2.290262 BFGS: 10 15:17:19 -119.744992 1.442597 BFGS: 11 15:17:20 -119.982472 1.385721 BFGS: 12 15:17:20 -120.385434 1.212998 BFGS: 13 15:17:21 -120.685446 1.127650 BFGS: 14 15:17:21 -120.898152 1.033206 BFGS: 15 15:17:22 -121.047535 1.003667 BFGS: 16 15:17:23 -121.150057 0.977537 BFGS: 17 15:17:23 -121.231894 0.941039 BFGS: 18 15:17:24 -121.297233 0.905379 BFGS: 19 15:17:24 -121.365381 0.868140 BFGS: 20 15:17:25 -121.418806 0.839829 BFGS: 21 15:17:26 -121.472827 0.816548 BFGS: 22 15:17:26 -121.528034 0.796024 BFGS: 23 15:17:27 -121.583752 0.777941 BFGS: 24 15:17:27 -121.641797 0.761751 BFGS: 25 15:17:28 -121.701087 0.747180 BFGS: 26 15:17:28 -121.761475 0.763108 BFGS: 27 15:17:29 -121.822818 0.791743 BFGS: 28 15:17:30 -121.884990 0.825035 BFGS: 29 15:17:30 -121.948364 0.851501 BFGS: 30 15:17:31 -122.012553 0.864758 BFGS: 31 15:17:32 -122.076763 0.873470 BFGS: 32 15:17:32 -122.140898 0.881354 BFGS: 33 15:17:33 -122.204956 0.887934 BFGS: 34 15:17:33 -122.268905 0.893452 BFGS: 35 15:17:34 -122.332714 0.897976 BFGS: 36 15:17:35 -122.396353 0.901561 BFGS: 37 15:17:35 -122.459788 0.904272 BFGS: 38 15:17:36 -122.522990 0.906166 BFGS: 39 15:17:36 -122.586180 0.908240 BFGS: 40 15:17:37 -122.648639 0.910612 BFGS: 41 15:17:37 -122.710993 0.909871 BFGS: 42 15:17:38 -122.773104 0.908814 BFGS: 43 15:17:39 -122.834797 0.906255 BFGS: 44 15:17:39 -122.896141 0.904294 BFGS: 45 15:17:40 -122.957126 0.901772 BFGS: 46 15:17:40 -123.017718 0.898816 BFGS: 47 15:17:41 -123.077893 0.895441 BFGS: 48 15:17:41 -123.137631 0.891671 BFGS: 49 15:17:42 -123.196916 0.887529 BFGS: 50 15:17:43 -123.255733 0.883037 BFGS: 51 15:17:43 -123.314069 0.878218 BFGS: 52 15:17:44 -123.371912 0.873091 BFGS: 53 15:17:44 -123.429251 0.867676 BFGS: 54 15:17:45 -123.486077 0.861992 BFGS: 55 15:17:45 -123.542380 0.856056 BFGS: 56 15:17:46 -123.598152 0.849885 BFGS: 57 15:17:47 -123.653386 0.843493 BFGS: 58 15:17:47 -123.708073 0.836895 BFGS: 59 15:17:48 -123.762207 0.830106 BFGS: 60 15:17:48 -123.815783 0.823138 BFGS: 61 15:17:49 -123.868794 0.816004 BFGS: 62 15:17:50 -123.921209 0.808774 BFGS: 63 15:17:50 -123.972792 0.800646 BFGS: 64 15:17:51 -124.023855 0.793202 BFGS: 65 15:17:51 -124.074390 0.785562 BFGS: 66 15:17:52 -124.124375 0.777813 BFGS: 67 15:17:52 -124.173798 0.769949 BFGS: 68 15:17:53 -124.222650 0.761974 BFGS: 69 15:17:54 -124.270924 0.753885 BFGS: 70 15:17:54 -124.318614 0.745638 BFGS: 71 15:17:55 -124.365527 0.772206 BFGS: 72 15:17:55 -124.413765 0.739139 BFGS: 73 15:17:56 -124.460411 0.761219 BFGS: 74 15:17:56 -124.507359 0.719887 BFGS: 75 15:17:57 -124.473102 0.792223 BFGS: 76 15:17:58 -124.525719 0.735379 BFGS: 77 15:17:58 -124.576150 0.718266 BFGS: 78 15:17:59 -124.625370 0.704694 BFGS: 79 15:17:59 -124.673600 0.691700 BFGS: 80 15:18:00 -124.720906 0.678820 BFGS: 81 15:18:00 -124.767318 0.666014 BFGS: 82 15:18:01 -124.812859 0.653301 BFGS: 83 15:18:01 -124.857548 0.640699 BFGS: 84 15:18:02 -124.901401 0.628222 BFGS: 85 15:18:02 -124.944432 0.615878 BFGS: 86 15:18:03 -124.986656 0.603671 BFGS: 87 15:18:04 -125.028086 0.591605 BFGS: 88 15:18:04 -125.068735 0.579680 BFGS: 89 15:18:05 -125.108614 0.567896 BFGS: 90 15:18:05 -125.147736 0.556255 BFGS: 91 15:18:06 -125.186113 0.544754 BFGS: 92 15:18:06 -125.223755 0.533393 BFGS: 93 15:18:07 -125.260674 0.522172 BFGS: 94 15:18:07 -125.296881 0.511090 BFGS: 95 15:18:08 -125.332386 0.500145 BFGS: 96 15:18:09 -125.367200 0.489336 BFGS: 97 15:18:09 -125.401334 0.478662 BFGS: 98 15:18:10 -125.434796 0.468123 BFGS: 99 15:18:10 -125.467599 0.457716 BFGS: 100 15:18:11 -125.499800 0.447388 BFGS: 101 15:18:11 -125.531308 0.437242 BFGS: 102 15:18:12 -125.562188 0.427222 BFGS: 103 15:18:12 -125.592443 0.417336 BFGS: 104 15:18:13 -125.622086 0.407574 BFGS: 105 15:18:13 -125.651127 0.397936 BFGS: 106 15:18:14 -125.679573 0.388421 BFGS: 107 15:18:14 -125.707435 0.379027 BFGS: 108 15:18:15 -125.734720 0.369752 BFGS: 109 15:18:15 -125.761438 0.360594 BFGS: 110 15:18:16 -125.787598 0.351550 BFGS: 111 15:18:17 -125.813207 0.342619 BFGS: 112 15:18:17 -125.838274 0.333797 BFGS: 113 15:18:18 -125.862807 0.325080 BFGS: 114 15:18:18 -125.886814 0.316463 BFGS: 115 15:18:19 -125.910302 0.311826 BFGS: 116 15:18:19 -125.933245 0.326703 BFGS: 117 15:18:20 -125.955789 0.320330 BFGS: 118 15:18:20 -125.977892 0.311854 BFGS: 119 15:18:21 -125.999529 0.302992 BFGS: 120 15:18:21 -126.020659 0.294694 BFGS: 121 15:18:22 -126.041305 0.291782 BFGS: 122 15:18:22 -126.061469 0.288910 BFGS: 123 15:18:23 -126.081148 0.286058 BFGS: 124 15:18:23 -126.100337 0.283183 BFGS: 125 15:18:24 -126.119000 0.280072 BFGS: 126 15:18:24 -126.136508 0.274573 BFGS: 127 15:18:25 -126.153434 0.272443 BFGS: 128 15:18:25 -126.169962 0.270179 BFGS: 129 15:18:26 -126.186111 0.267880 BFGS: 130 15:18:26 -126.201891 0.265569 BFGS: 131 15:18:27 -126.217310 0.263255 BFGS: 132 15:18:27 -126.232373 0.260944 BFGS: 133 15:18:28 -126.247088 0.258640 BFGS: 134 15:18:28 -126.261325 0.256271 BFGS: 135 15:18:29 -126.275360 0.254000 BFGS: 136 15:18:30 -126.289067 0.251749 BFGS: 137 15:18:30 -126.302449 0.249507 BFGS: 138 15:18:31 -126.315512 0.247277 BFGS: 139 15:18:31 -126.328285 0.245054 BFGS: 140 15:18:32 -126.342700 0.240076 BFGS: 141 15:18:33 -126.352854 0.241192 BFGS: 142 15:18:34 -126.366655 0.236395 BFGS: 143 15:18:35 -126.378181 0.234641 BFGS: 144 15:18:35 -126.389429 0.232945 BFGS: 145 15:18:36 -126.400475 0.232529 BFGS: 146 15:18:37 -126.411520 0.230642 BFGS: 147 15:18:38 -126.422276 0.228699 BFGS: 148 15:18:39 -126.432749 0.226728 BFGS: 149 15:18:40 -126.442944 0.224744 BFGS: 150 15:18:40 -126.452868 0.222756 BFGS: 151 15:18:41 -126.462525 0.220773 BFGS: 152 15:18:42 -126.471921 0.218799 BFGS: 153 15:18:43 -126.481062 0.216837 BFGS: 154 15:18:44 -126.489953 0.214890 BFGS: 155 15:18:45 -126.498599 0.212960 BFGS: 156 15:18:46 -126.507006 0.211048 BFGS: 157 15:18:46 -126.515179 0.209154 BFGS: 158 15:18:47 -126.523124 0.207277 BFGS: 159 15:18:48 -126.530846 0.205418 BFGS: 160 15:18:49 -126.538351 0.205368 BFGS: 161 15:18:50 -126.545642 0.207150 BFGS: 162 15:18:51 -126.552724 0.208920 BFGS: 163 15:18:51 -126.559600 0.210663 BFGS: 164 15:18:52 -126.566078 0.211274 BFGS: 165 15:18:53 -126.572330 0.216514 BFGS: 166 15:18:54 -126.578423 0.219000 BFGS: 167 15:18:55 -126.584349 0.220796 BFGS: 168 15:18:55 -126.590108 0.222393 BFGS: 169 15:18:56 -126.595706 0.223915 BFGS: 170 15:18:57 -126.601151 0.225398 BFGS: 171 15:18:58 -126.606448 0.226852 BFGS: 172 15:18:59 -126.611603 0.228284 BFGS: 173 15:18:59 -126.616624 0.229696 BFGS: 174 15:19:00 -126.621516 0.231091 BFGS: 175 15:19:01 -126.626285 0.232470 BFGS: 176 15:19:02 -126.630938 0.233834 BFGS: 177 15:19:03 -126.635481 0.235184 BFGS: 178 15:19:03 -126.639919 0.236519 BFGS: 179 15:19:04 -126.644259 0.237839 BFGS: 180 15:19:05 -126.648506 0.239146 BFGS: 181 15:19:05 -126.652667 0.240439 BFGS: 182 15:19:06 -126.656746 0.241717 BFGS: 183 15:19:07 -126.660750 0.242981 BFGS: 184 15:19:08 -126.664685 0.244231 BFGS: 185 15:19:08 -126.668555 0.245466 BFGS: 186 15:19:09 -126.672367 0.246686 BFGS: 187 15:19:10 -126.676126 0.247892 BFGS: 188 15:19:11 -126.679837 0.249084 BFGS: 189 15:19:11 -126.683506 0.250260 BFGS: 190 15:19:12 -126.687137 0.251421 BFGS: 191 15:19:13 -126.690735 0.252568 BFGS: 192 15:19:13 -126.694307 0.253699 BFGS: 193 15:19:14 -126.697855 0.254815 BFGS: 194 15:19:15 -126.701385 0.255917 BFGS: 195 15:19:15 -126.704902 0.257003 BFGS: 196 15:19:16 -126.708410 0.258074 BFGS: 197 15:19:16 -126.711913 0.259130 BFGS: 198 15:19:17 -126.715414 0.260170 BFGS: 199 15:19:18 -126.718919 0.261196 BFGS: 200 15:19:18 -126.722430 0.262206 BFGS: 201 15:19:19 -126.725952 0.263201 BFGS: 202 15:19:20 -126.729487 0.264199 BFGS: 203 15:19:20 -126.733040 0.265164 BFGS: 204 15:19:21 -126.736612 0.266114 BFGS: 205 15:19:22 -126.740203 0.267019 BFGS: 206 15:19:22 -126.743825 0.267957 BFGS: 207 15:19:23 -126.747475 0.268868 BFGS: 208 15:19:23 -126.751158 0.269762 BFGS: 209 15:19:24 -126.754874 0.270639 BFGS: 210 15:19:25 -126.758626 0.271502 BFGS: 211 15:19:25 -126.762416 0.272349 BFGS: 212 15:19:26 -126.766246 0.273182 BFGS: 213 15:19:26 -126.770118 0.274000 BFGS: 214 15:19:27 -126.774034 0.274804 BFGS: 215 15:19:28 -126.777995 0.275593 BFGS: 216 15:19:28 -126.782002 0.276369 BFGS: 217 15:19:29 -126.786057 0.277131 BFGS: 218 15:19:29 -126.790161 0.277878 BFGS: 219 15:19:30 -126.794316 0.278613 BFGS: 220 15:19:30 -126.798521 0.279333 BFGS: 221 15:19:31 -126.802780 0.280041 BFGS: 222 15:19:31 -126.807091 0.280734 BFGS: 223 15:19:32 -126.811456 0.281415 BFGS: 224 15:19:32 -126.815876 0.282082 BFGS: 225 15:19:33 -126.820351 0.282737 BFGS: 226 15:19:33 -126.824882 0.283378 BFGS: 227 15:19:34 -126.829470 0.284007 BFGS: 228 15:19:34 -126.834114 0.284623 BFGS: 229 15:19:35 -126.838816 0.285227 BFGS: 230 15:19:35 -126.843576 0.285818 BFGS: 231 15:19:36 -126.848393 0.286397 BFGS: 232 15:19:36 -126.853269 0.286963 BFGS: 233 15:19:37 -126.858203 0.287518 BFGS: 234 15:19:38 -126.863196 0.288060 BFGS: 235 15:19:38 -126.868247 0.288591 BFGS: 236 15:19:39 -126.873357 0.289110 BFGS: 237 15:19:39 -126.878526 0.289617 BFGS: 238 15:19:40 -126.883754 0.290113 BFGS: 239 15:19:40 -126.889040 0.290598 BFGS: 240 15:19:41 -126.894386 0.291071 BFGS: 241 15:19:41 -126.899789 0.291532 BFGS: 242 15:19:42 -126.905252 0.291983 BFGS: 243 15:19:42 -126.910772 0.292423 BFGS: 244 15:19:43 -126.916351 0.292852 BFGS: 245 15:19:43 -126.921988 0.293269 BFGS: 246 15:19:44 -126.927683 0.293677 BFGS: 247 15:19:44 -126.933436 0.294073 BFGS: 248 15:19:45 -126.939245 0.294459 BFGS: 249 15:19:45 -126.945112 0.294834 BFGS: 250 15:19:46 -126.951036 0.295199 BFGS: 251 15:19:46 -126.957016 0.295554 BFGS: 252 15:19:47 -126.963053 0.295898 BFGS: 253 15:19:47 -126.969145 0.296232 BFGS: 254 15:19:48 -126.975293 0.296555 BFGS: 255 15:19:48 -126.981497 0.296869 BFGS: 256 15:19:49 -126.987755 0.297172 BFGS: 257 15:19:49 -126.994068 0.297466 BFGS: 258 15:19:50 -127.000435 0.297749 BFGS: 259 15:19:50 -127.006856 0.298023 BFGS: 260 15:19:51 -127.013330 0.298287 BFGS: 261 15:19:51 -127.019858 0.298540 BFGS: 262 15:19:52 -127.026438 0.298784 BFGS: 263 15:19:52 -127.033071 0.299018 BFGS: 264 15:19:53 -127.039755 0.299243 BFGS: 265 15:19:53 -127.046491 0.299457 BFGS: 266 15:19:54 -127.053279 0.299662 BFGS: 267 15:19:54 -127.060117 0.299857 BFGS: 268 15:19:55 -127.067005 0.300042 BFGS: 269 15:19:55 -127.073943 0.300218 BFGS: 270 15:19:56 -127.080931 0.300384 BFGS: 271 15:19:56 -127.087968 0.300540 BFGS: 272 15:19:57 -127.095053 0.300686 BFGS: 273 15:19:58 -127.104550 0.300653 BFGS: 274 15:19:58 -127.109349 0.301568 BFGS: 275 15:19:59 -127.116539 0.301582 BFGS: 276 15:19:59 -127.126131 0.301447 BFGS: 277 15:20:00 -127.133415 0.301578 BFGS: 278 15:20:00 -127.138384 0.301745 BFGS: 279 15:20:01 -127.148089 0.301475 BFGS: 280 15:20:01 -127.153138 0.301656 BFGS: 281 15:20:02 -127.162907 0.301426 BFGS: 282 15:20:03 -127.170380 0.301411 BFGS: 283 15:20:03 -127.177897 0.301358 BFGS: 284 15:20:04 -127.185458 0.301287 BFGS: 285 15:20:04 -127.193062 0.301203 BFGS: 286 15:20:05 -127.200708 0.301109 BFGS: 287 15:20:05 -127.208396 0.301004 BFGS: 288 15:20:06 -127.216125 0.300889 BFGS: 289 15:20:06 -127.223895 0.300764 BFGS: 290 15:20:07 -127.231706 0.300629 BFGS: 291 15:20:07 -127.239557 0.300484 BFGS: 292 15:20:08 -127.247447 0.300328 BFGS: 293 15:20:08 -127.255376 0.300163 BFGS: 294 15:20:09 -127.263344 0.299988 BFGS: 295 15:20:09 -127.271350 0.299802 BFGS: 296 15:20:09 -127.279393 0.299607 BFGS: 297 15:20:10 -127.287473 0.299401 BFGS: 298 15:20:10 -127.295589 0.299185 BFGS: 299 15:20:11 -127.303742 0.298959 BFGS: 300 15:20:11 -127.311929 0.298723 BFGS: 301 15:20:12 -127.320151 0.298477 BFGS: 302 15:20:12 -127.328408 0.298220 BFGS: 303 15:20:13 -127.336697 0.297952 BFGS: 304 15:20:13 -127.345020 0.297675 BFGS: 305 15:20:13 -127.353375 0.297387 BFGS: 306 15:20:14 -127.361761 0.297088 BFGS: 307 15:20:14 -127.370179 0.296779 BFGS: 308 15:20:15 -127.378627 0.296459 BFGS: 309 15:20:15 -127.387104 0.296128 BFGS: 310 15:20:16 -127.395610 0.295787 BFGS: 311 15:20:16 -127.404144 0.295435 BFGS: 312 15:20:17 -127.412706 0.295072 BFGS: 313 15:20:17 -127.421294 0.294699 BFGS: 314 15:20:17 -127.429907 0.294314 BFGS: 315 15:20:18 -127.438546 0.293918 BFGS: 316 15:20:18 -127.447208 0.293511 BFGS: 317 15:20:19 -127.455894 0.293094 BFGS: 318 15:20:19 -127.464602 0.292664 BFGS: 319 15:20:20 -127.473331 0.292224 BFGS: 320 15:20:20 -127.482081 0.291772 BFGS: 321 15:20:21 -127.490850 0.291309 BFGS: 322 15:20:21 -127.499637 0.290834 BFGS: 323 15:20:21 -127.508442 0.290348 BFGS: 324 15:20:22 -127.517264 0.289850 BFGS: 325 15:20:22 -127.526101 0.289341 BFGS: 326 15:20:23 -127.534952 0.288819 BFGS: 327 15:20:23 -127.543816 0.288287 BFGS: 328 15:20:24 -127.552692 0.287738 BFGS: 329 15:20:24 -127.561579 0.287184 BFGS: 330 15:20:25 -127.570476 0.286614 BFGS: 331 15:20:25 -127.579382 0.286033 BFGS: 332 15:20:25 -127.588295 0.285439 BFGS: 333 15:20:26 -127.597215 0.284833 BFGS: 334 15:20:26 -127.605617 0.284187 BFGS: 335 15:20:27 -127.614545 0.283560 BFGS: 336 15:20:27 -127.623476 0.282918 BFGS: 337 15:20:27 -127.632408 0.282262 BFGS: 338 15:20:28 -127.641340 0.281594 BFGS: 339 15:20:28 -127.650271 0.280912 BFGS: 340 15:20:29 -127.659200 0.280217 BFGS: 341 15:20:29 -127.668125 0.279510 BFGS: 342 15:20:30 -127.677045 0.278789 BFGS: 343 15:20:30 -127.685959 0.278055 BFGS: 344 15:20:30 -127.694865 0.277309 BFGS: 345 15:20:31 -127.703762 0.276548 BFGS: 346 15:20:31 -127.712649 0.275775 BFGS: 347 15:20:32 -127.721524 0.274988 BFGS: 348 15:20:32 -127.730386 0.274187 BFGS: 349 15:20:32 -127.739233 0.273374 BFGS: 350 15:20:33 -127.748065 0.272546 BFGS: 351 15:20:33 -127.756880 0.271705 BFGS: 352 15:20:34 -127.765677 0.270850 BFGS: 353 15:20:34 -127.774454 0.269982 BFGS: 354 15:20:35 -127.783210 0.269100 BFGS: 355 15:20:35 -127.791944 0.268204 BFGS: 356 15:20:35 -127.800655 0.267294 BFGS: 357 15:20:36 -127.809340 0.266370 BFGS: 358 15:20:36 -127.818000 0.265432 BFGS: 359 15:20:37 -127.826633 0.264480 BFGS: 360 15:20:37 -127.835237 0.263514 BFGS: 361 15:20:38 -127.843812 0.262534 BFGS: 362 15:20:38 -127.852356 0.261540 BFGS: 363 15:20:38 -127.860869 0.260531 BFGS: 364 15:20:39 -127.869349 0.259509 BFGS: 365 15:20:39 -127.877796 0.258472 BFGS: 366 15:20:40 -127.886208 0.257421 BFGS: 367 15:20:40 -127.894584 0.256355 BFGS: 368 15:20:41 -127.902923 0.255275 BFGS: 369 15:20:41 -127.911226 0.254180 BFGS: 370 15:20:42 -127.919490 0.253071 BFGS: 371 15:20:42 -127.927715 0.251947 BFGS: 372 15:20:43 -127.935900 0.250809 BFGS: 373 15:20:43 -127.944044 0.249655 BFGS: 374 15:20:43 -127.952148 0.248487 BFGS: 375 15:20:44 -127.960209 0.247305 BFGS: 376 15:20:44 -127.968227 0.246107 BFGS: 377 15:20:45 -127.976203 0.244894 BFGS: 378 15:20:45 -127.984134 0.243667 BFGS: 379 15:20:46 -127.992021 0.242424 BFGS: 380 15:20:46 -127.999863 0.241166 BFGS: 381 15:20:47 -128.007660 0.239893 BFGS: 382 15:20:47 -128.015411 0.238604 BFGS: 383 15:20:48 -128.023115 0.237301 BFGS: 384 15:20:48 -128.030772 0.235982 BFGS: 385 15:20:49 -128.038383 0.234647 BFGS: 386 15:20:49 -128.045945 0.233298 BFGS: 387 15:20:49 -128.053460 0.231932 BFGS: 388 15:20:50 -128.060927 0.230551 BFGS: 389 15:20:50 -128.068345 0.229155 BFGS: 390 15:20:51 -128.075714 0.227742 BFGS: 391 15:20:51 -128.083034 0.226314 BFGS: 392 15:20:52 -128.090305 0.224870 BFGS: 393 15:20:52 -128.097526 0.223410 BFGS: 394 15:20:53 -128.104698 0.221934 BFGS: 395 15:20:53 -128.111820 0.220442 BFGS: 396 15:20:54 -128.118891 0.218933 BFGS: 397 15:20:54 -128.125912 0.217408 BFGS: 398 15:20:54 -128.132883 0.215867 BFGS: 399 15:20:55 -128.139804 0.217144 BFGS: 400 15:20:55 -128.146673 0.218646 BFGS: 401 15:20:56 -128.153492 0.220125 BFGS: 402 15:20:56 -128.160231 0.223639 BFGS: 403 15:20:56 -128.166997 0.224654 BFGS: 404 15:20:57 -128.173715 0.225704 BFGS: 405 15:20:57 -128.180384 0.226773 BFGS: 406 15:20:58 -128.187004 0.227850 BFGS: 407 15:20:58 -128.193572 0.228924 BFGS: 408 15:20:58 -128.200089 0.229985 BFGS: 409 15:20:59 -128.206553 0.231022 BFGS: 410 15:20:59 -128.212964 0.232026 BFGS: 411 15:21:00 -128.219321 0.232985 BFGS: 412 15:21:00 -128.225623 0.233889 BFGS: 413 15:21:00 -128.231870 0.234724 BFGS: 414 15:21:01 -128.238059 0.235473 BFGS: 415 15:21:01 -128.244192 0.236116 BFGS: 416 15:21:02 -128.250266 0.236624 BFGS: 417 15:21:02 -128.256279 0.236951 BFGS: 418 15:21:02 -128.262231 0.237023 BFGS: 419 15:21:03 -128.268118 0.236690 BFGS: 420 15:21:03 -128.273935 0.235549 BFGS: 421 15:21:03 -128.279671 0.229916 BFGS: 422 15:21:04 -128.285275 0.228035 BFGS: 423 15:21:04 -128.290803 0.229817 BFGS: 424 15:21:05 -128.296290 0.231564 BFGS: 425 15:21:05 -128.301735 0.233274 BFGS: 426 15:21:05 -128.307139 0.234941 BFGS: 427 15:21:06 -128.312499 0.236562 BFGS: 428 15:21:06 -128.317817 0.238134 BFGS: 429 15:21:06 -128.323091 0.239653 BFGS: 430 15:21:07 -128.328321 0.241117 BFGS: 431 15:21:07 -128.333506 0.242522 BFGS: 432 15:21:08 -128.338647 0.243867 BFGS: 433 15:21:08 -128.343741 0.245147 BFGS: 434 15:21:09 -128.348790 0.246362 BFGS: 435 15:21:09 -128.353792 0.247507 BFGS: 436 15:21:10 -128.358747 0.248581 BFGS: 437 15:21:10 -128.363655 0.249581 BFGS: 438 15:21:10 -128.368515 0.250505 BFGS: 439 15:21:11 -128.373326 0.251351 BFGS: 440 15:21:11 -128.378087 0.252115 BFGS: 441 15:21:12 -128.382800 0.252795 BFGS: 442 15:21:12 -128.387462 0.253390 BFGS: 443 15:21:13 -128.392073 0.253896 BFGS: 444 15:21:13 -128.396632 0.254310 BFGS: 445 15:21:13 -128.401140 0.254631 BFGS: 446 15:21:14 -128.405595 0.254856 BFGS: 447 15:21:14 -128.409997 0.254981 BFGS: 448 15:21:15 -128.414344 0.255004 BFGS: 449 15:21:15 -128.418637 0.254923 BFGS: 450 15:21:16 -128.422875 0.254734 BFGS: 451 15:21:16 -128.427056 0.254434 BFGS: 452 15:21:16 -128.431180 0.254021 BFGS: 453 15:21:17 -128.435247 0.253491 BFGS: 454 15:21:17 -128.439255 0.252840 BFGS: 455 15:21:18 -128.443203 0.252067 BFGS: 456 15:21:18 -128.447092 0.251166 BFGS: 457 15:21:19 -128.450919 0.250136 BFGS: 458 15:21:19 -128.454684 0.248971 BFGS: 459 15:21:19 -128.458386 0.247668 BFGS: 460 15:21:20 -128.462024 0.246223 BFGS: 461 15:21:20 -128.465597 0.244633 BFGS: 462 15:21:21 -128.469104 0.242892 BFGS: 463 15:21:21 -128.472544 0.240996 BFGS: 464 15:21:21 -128.475916 0.238942 BFGS: 465 15:21:22 -128.479218 0.236723 BFGS: 466 15:21:22 -128.482449 0.234334 BFGS: 467 15:21:23 -128.485609 0.231772 BFGS: 468 15:21:23 -128.488154 0.152545 BFGS: 469 15:21:23 -128.490147 0.149889 BFGS: 470 15:21:24 -128.492055 0.147459 BFGS: 471 15:21:24 -128.493877 0.145028 BFGS: 472 15:21:25 -128.495616 0.142525 BFGS: 473 15:21:25 -128.497274 0.139924 BFGS: 474 15:21:25 -128.498851 0.137221 BFGS: 475 15:21:26 -128.500349 0.134412 BFGS: 476 15:21:26 -128.501770 0.131495 BFGS: 477 15:21:27 -128.503115 0.128469 BFGS: 478 15:21:27 -128.504385 0.125334 BFGS: 479 15:21:27 -128.505583 0.122087 BFGS: 480 15:21:28 -128.506709 0.118725 BFGS: 481 15:21:28 -128.507766 0.115247 BFGS: 482 15:21:29 -128.508755 0.111648 BFGS: 483 15:21:29 -128.509679 0.107925 BFGS: 484 15:21:29 -128.510539 0.104074 BFGS: 485 15:21:30 -128.511339 0.100089 BFGS: 486 15:21:30 -128.512080 0.095965 BFGS: 487 15:21:31 -128.512765 0.091696 BFGS: 488 15:21:31 -128.513399 0.087273 BFGS: 489 15:21:31 -128.513984 0.082688 BFGS: 490 15:21:32 -128.514526 0.077932 BFGS: 491 15:21:32 -128.515028 0.072993 BFGS: 492 15:21:33 -128.515497 0.067863 BFGS: 493 15:21:33 -128.515940 0.062530 BFGS: 494 15:21:33 -128.516366 0.056991 BFGS: 495 15:21:34 -128.516785 0.051256 BFGS: 496 15:21:34 -128.517208 0.045372 BFGS: 497 15:21:34 -128.517652 0.039471 BFGS: 498 15:21:35 -128.518134 0.033900 BFGS: 499 15:21:35 -128.518679 0.029518 BFGS: 500 15:21:36 -128.519326 0.028259 BFGS: 501 15:21:36 -128.520155 0.033865 BFGS: 502 15:21:36 -128.520696 0.038543 BFGS: 503 15:21:37 -128.521035 0.037166 BFGS: 504 15:21:37 -128.521178 0.031329 BFGS: 505 15:21:37 -128.521193 0.023027 BFGS: 506 15:21:38 -128.521168 0.016951 BFGS: 507 15:21:38 -128.521152 0.012831 BFGS: 508 15:21:39 -128.521155 0.012031 BFGS: 509 15:21:39 -128.521202 0.011526 BFGS: 510 15:21:39 -128.521269 0.011198 BFGS: 511 15:21:40 -128.521339 0.010958 BFGS: 512 15:21:40 -128.521401 0.010772 BFGS: 513 15:21:40 -128.521448 0.010621 BFGS: 514 15:21:41 -128.521478 0.010497 BFGS: 515 15:21:41 -128.521493 0.011344 BFGS: 516 15:21:42 -128.521506 0.011981 BFGS: 517 15:21:42 -128.521584 0.014678 BFGS: 518 15:21:42 -128.521701 0.017366 BFGS: 519 15:21:43 -128.521877 0.018918 BFGS: 520 15:21:43 -128.521994 0.016622 BFGS: 521 15:21:43 -128.522026 0.012902 BFGS: 522 15:21:44 -128.522032 0.010563 BFGS: 523 15:21:44 -128.522048 0.010432 BFGS: 524 15:21:45 -128.522103 0.010446 BFGS: 525 15:21:45 -128.522219 0.013488 BFGS: 526 15:21:45 -128.522369 0.017429 BFGS: 527 15:21:46 -128.522481 0.017634 BFGS: 528 15:21:46 -128.522554 0.016630 BFGS: 529 15:21:46 -128.522635 0.016149 BFGS: 530 15:21:47 -128.522755 0.017469 BFGS: 531 15:21:47 -128.522899 0.021374 BFGS: 532 15:21:47 -128.523039 0.027560 BFGS: 533 15:21:48 -128.523179 0.035698 BFGS: 534 15:21:48 -128.523370 0.045377 BFGS: 535 15:21:49 -128.523651 0.054516 BFGS: 536 15:21:49 -128.524058 0.062835 BFGS: 537 15:21:49 -128.524596 0.070163 BFGS: 538 15:21:50 -128.525127 0.075107 BFGS: 539 15:21:50 -128.525657 0.078522 BFGS: 540 15:21:50 -128.526187 0.080902 BFGS: 541 15:21:51 -128.526720 0.082527 BFGS: 542 15:21:51 -128.527254 0.083575 BFGS: 543 15:21:52 -128.527788 0.084164 BFGS: 544 15:21:52 -128.528322 0.084380 BFGS: 545 15:21:52 -128.528855 0.084286 BFGS: 546 15:21:53 -128.529386 0.083933 BFGS: 547 15:21:53 -128.529913 0.083360 BFGS: 548 15:21:54 -128.530436 0.082602 BFGS: 549 15:21:54 -128.530953 0.081686 BFGS: 550 15:21:54 -128.531465 0.080635 BFGS: 551 15:21:55 -128.531970 0.079469 BFGS: 552 15:21:55 -128.532468 0.078204 BFGS: 553 15:21:56 -128.532958 0.076856 BFGS: 554 15:21:56 -128.533440 0.075436 BFGS: 555 15:21:56 -128.533913 0.073955 BFGS: 556 15:21:57 -128.534376 0.072422 BFGS: 557 15:21:57 -128.534831 0.070845 BFGS: 558 15:21:57 -128.535275 0.069230 BFGS: 559 15:21:58 -128.535710 0.067583 BFGS: 560 15:21:58 -128.536134 0.065910 BFGS: 561 15:21:59 -128.536548 0.064214 BFGS: 562 15:21:59 -128.536951 0.062499 BFGS: 563 15:21:59 -128.537344 0.060769 BFGS: 564 15:22:00 -128.537726 0.059027 BFGS: 565 15:22:00 -128.538096 0.057275 BFGS: 566 15:22:01 -128.538456 0.055516 BFGS: 567 15:22:01 -128.538805 0.053751 BFGS: 568 15:22:01 -128.539143 0.051984 BFGS: 569 15:22:02 -128.539469 0.050214 BFGS: 570 15:22:02 -128.539785 0.048444 BFGS: 571 15:22:02 -128.540089 0.046675 BFGS: 572 15:22:03 -128.540382 0.044907 BFGS: 573 15:22:03 -128.540664 0.043142 BFGS: 574 15:22:04 -128.540935 0.041381 BFGS: 575 15:22:04 -128.541194 0.039623 BFGS: 576 15:22:04 -128.541443 0.037870 BFGS: 577 15:22:05 -128.541680 0.036123 BFGS: 578 15:22:05 -128.541907 0.034383 BFGS: 579 15:22:06 -128.542122 0.032650 BFGS: 580 15:22:06 -128.542327 0.030925 BFGS: 581 15:22:06 -128.542520 0.029208 BFGS: 582 15:22:07 -128.542703 0.027502 BFGS: 583 15:22:07 -128.542875 0.025805 BFGS: 584 15:22:08 -128.543036 0.024119 BFGS: 585 15:22:08 -128.543187 0.022444 BFGS: 586 15:22:08 -128.543327 0.020781 BFGS: 587 15:22:09 -128.543456 0.019132 BFGS: 588 15:22:09 -128.543575 0.017496 BFGS: 589 15:22:09 -128.543684 0.015874 BFGS: 590 15:22:10 -128.543783 0.014267 BFGS: 591 15:22:10 -128.543871 0.012677 BFGS: 592 15:22:10 -128.543950 0.011104 BFGS: 593 15:22:11 -128.544018 0.009550 BFGS: 594 15:22:11 -128.544077 0.008016 BFGS: 595 15:22:12 -128.544126 0.006504 BFGS: 596 15:22:12 -128.544165 0.005016 BFGS: 597 15:22:12 -128.544195 0.003556 BFGS: 598 15:22:13 -128.544216 0.002130 BFGS: 599 15:22:13 -128.544227 0.000751 BFGS: 600 15:22:13 -128.544230 0.000177 BFGS: 601 15:22:14 -128.544230 0.000140 BFGS: 602 15:22:14 -128.544229 0.000027 BFGS: 603 15:22:14 -128.544229 0.000014 BFGS: 604 15:22:15 -128.544229 0.000007 BFGS: 605 15:22:15 -128.544229 0.000002 BFGS: 606 15:22:16 -128.544229 0.000000 BFGS: 607 15:22:16 -128.544229 0.000000 BFGS: 608 15:22:16 -128.544229 0.000000 Minimization converged after 608 steps. Maximum force component: 3.837325721724534e-09 eV/Angstrom Maximum stress component: 6.70255079160084e-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', '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 4.32677795e-54 0.00000000e+00] [1.74332298e-52 5.00000000e-01 0.00000000e+00] [1.74332298e-52 5.00000000e-01 5.00000000e-01] [5.00000000e-01 4.32677795e-54 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] [7.37535461e-36 8.46515740e-01 2.50000000e-01] [0.00000000e+00 1.53484260e-01 2.50000000e-01] [5.00000000e-01 3.46515740e-01 7.50000000e-01] [5.00000000e-01 6.53484260e-01 7.50000000e-01] [0.00000000e+00 1.53484260e-01 7.50000000e-01] [0.00000000e+00 8.46515740e-01 7.50000000e-01] [5.00000000e-01 6.53484260e-01 2.50000000e-01] [5.00000000e-01 3.46515740e-01 2.50000000e-01] [2.32599583e-01 0.00000000e+00 2.50000000e-01] [7.67400417e-01 0.00000000e+00 2.50000000e-01] [2.67400417e-01 5.00000000e-01 7.50000000e-01] [7.32599583e-01 5.00000000e-01 7.50000000e-01] [7.67400417e-01 5.36748996e-36 7.50000000e-01] [2.32599583e-01 0.00000000e+00 7.50000000e-01] [7.32599583e-01 5.00000000e-01 2.50000000e-01] [2.67400417e-01 5.00000000e-01 2.50000000e-01] [6.56272879e-01 3.51976673e-01 7.91664234e-01] [3.43727121e-01 6.48023327e-01 7.91664234e-01] [8.43727121e-01 8.51976673e-01 2.08335766e-01] [1.56272879e-01 1.48023327e-01 2.08335766e-01] [1.56272879e-01 8.51976673e-01 2.91664234e-01] [8.43727121e-01 1.48023327e-01 2.91664234e-01] [3.43727121e-01 3.51976673e-01 7.08335766e-01] [6.56272879e-01 6.48023327e-01 7.08335766e-01] [3.43727121e-01 6.48023327e-01 2.08335766e-01] [6.56272879e-01 3.51976673e-01 2.08335766e-01] [1.56272879e-01 1.48023327e-01 7.91664234e-01] [8.43727121e-01 8.51976673e-01 7.91664234e-01] [8.43727121e-01 1.48023327e-01 7.08335766e-01] [1.56272879e-01 8.51976673e-01 7.08335766e-01] [6.56272879e-01 6.48023327e-01 2.91664234e-01] [3.43727121e-01 3.51976673e-01 2.91664234e-01]] cellpar = Cell([[6.94705755033259, 9.197248842815584e-38, 0.0], [-6.803704623934166e-37, 8.445477315687887, 0.0], [0.0, 0.0, 10.228433193587382]]) 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] [ 5.76296198e-58 -7.15359754e-21 -8.66381991e-21] [ 2.88472860e-21 -1.80822198e-20 3.37161351e-21] [-3.99379757e-21 5.22722594e-21 7.44547024e-21] [ 2.16111074e-58 -2.68259908e-21 -8.66381991e-21] [ 5.31512682e-21 7.93602227e-21 2.14861042e-20] [-8.20021457e-21 2.99347319e-21 -7.87696908e-21] [ 8.82657995e-21 7.15359754e-21 -1.73276398e-20] [ 1.92506789e-22 4.41511098e-21 1.68474916e-21] [-1.37006553e-30 3.13652829e-09 -2.01720277e-30] [ 2.52679763e-46 -3.13652829e-09 0.00000000e+00] [-2.52679763e-46 3.13652829e-09 0.00000000e+00] [ 8.22039316e-30 -3.13652829e-09 -4.03440553e-30] [ 2.52679763e-46 -3.13652829e-09 -6.05160830e-30] [-5.48026211e-30 3.13652829e-09 1.21032166e-29] [ 6.85032763e-31 -3.13652829e-09 -4.03440553e-30] [-2.52679763e-46 3.13652829e-09 8.06881107e-30] [ 1.30298838e-09 5.32984550e-29 -3.02580415e-30] [-1.30298838e-09 -1.72503370e-47 2.01720277e-30] [-1.30298838e-09 3.99738413e-29 4.03440553e-30] [ 1.30298838e-09 1.72503370e-47 -2.01720277e-30] [-1.30298838e-09 1.33246138e-28 8.06881107e-30] [ 1.30298838e-09 -7.99476826e-29 -6.05160830e-30] [ 1.30298838e-09 -1.06596910e-28 -1.00860138e-30] [-1.30298838e-09 5.32984550e-29 6.05160830e-30] [-2.46379571e-09 -3.83732572e-09 5.65213986e-10] [ 2.46379571e-09 3.83732572e-09 5.65213986e-10] [ 2.46379571e-09 -3.83732572e-09 -5.65213986e-10] [-2.46379571e-09 3.83732572e-09 -5.65213986e-10] [-2.46379571e-09 -3.83732572e-09 5.65213986e-10] [ 2.46379571e-09 3.83732572e-09 5.65213986e-10] [ 2.46379571e-09 -3.83732572e-09 -5.65213986e-10] [-2.46379571e-09 3.83732572e-09 -5.65213986e-10] [ 2.46379571e-09 3.83732572e-09 -5.65213986e-10] [-2.46379571e-09 -3.83732572e-09 -5.65213986e-10] [-2.46379571e-09 3.83732572e-09 5.65213986e-10] [ 2.46379571e-09 -3.83732572e-09 5.65213986e-10] [ 2.46379571e-09 3.83732572e-09 -5.65213986e-10] [-2.46379571e-09 -3.83732572e-09 -5.65213986e-10] [-2.46379571e-09 3.83732572e-09 5.65213986e-10] [ 2.46379571e-09 -3.83732572e-09 5.65213986e-10]] stress = [-3.42961303e-11 -6.70255079e-11 -5.81544545e-11 0.00000000e+00 0.00000000e+00 -8.81161001e-28] energy per atom = -2.642310918425026 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0