element(s): ['H', 'O'] AFLOW prototype label: A2B_tP36_92_3b_ab Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.5377', '1.0609542', '0.39584858', '0.98730823', '0.33930339', '0.19686944', '0.11559022', '0.15477442', '0.28634219', '0.29944526', '0.36090424', '0.1075694', '0.1124648', '0.30762733', '0.2743784'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'O', 'O'] representative atom coordinates = [[0.98730823 0.33930339 0.19686944] [0.11559022 0.15477442 0.28634219] [0.29944526 0.36090424 0.1075694 ] [0.39584858 0.39584858 0. ] [0.1124648 0.30762733 0.2743784 ]] spacegroup = 92 cell = [[6.5377, 0, 0], [0, 6.5377, 0], [0, 0, 6.9362]] ========================================= Step Time Energy fmax BFGS: 0 11:13:51 -137.046554 0.738901 BFGS: 1 11:13:51 -137.226884 0.601149 BFGS: 2 11:13:51 -137.580467 0.354086 BFGS: 3 11:13:51 -137.606314 0.352115 BFGS: 4 11:13:51 -137.629979 0.359881 BFGS: 5 11:13:52 -137.667069 0.384176 BFGS: 6 11:13:52 -137.716551 0.397830 BFGS: 7 11:13:52 -137.765323 0.396478 BFGS: 8 11:13:52 -137.810367 0.386836 BFGS: 9 11:13:52 -137.852163 0.374741 BFGS: 10 11:13:52 -137.887393 0.364229 BFGS: 11 11:13:52 -137.919261 0.358684 BFGS: 12 11:13:52 -137.952094 0.358088 BFGS: 13 11:13:52 -137.988999 0.360712 BFGS: 14 11:13:53 -138.024361 0.363211 BFGS: 15 11:13:53 -138.060162 0.363776 BFGS: 16 11:13:54 -138.096407 0.360937 BFGS: 17 11:13:54 -138.131519 0.354126 BFGS: 18 11:13:54 -138.162341 0.344359 BFGS: 19 11:13:54 -138.192558 0.339002 BFGS: 20 11:13:55 -138.222791 0.343453 BFGS: 21 11:13:55 -138.253847 0.363074 BFGS: 22 11:13:56 -138.285016 0.389965 BFGS: 23 11:13:56 -138.316753 0.410834 BFGS: 24 11:13:56 -138.348959 0.426762 BFGS: 25 11:13:56 -138.383866 0.438408 BFGS: 26 11:13:57 -138.417008 0.446584 BFGS: 27 11:13:57 -138.449791 0.452647 BFGS: 28 11:13:57 -138.482568 0.456396 BFGS: 29 11:13:58 -138.515890 0.458288 BFGS: 30 11:13:58 -138.548404 0.458637 BFGS: 31 11:13:59 -138.581523 0.457931 BFGS: 32 11:13:59 -138.614654 0.455888 BFGS: 33 11:13:59 -138.646651 0.453505 BFGS: 34 11:14:00 -138.680857 0.450419 BFGS: 35 11:14:00 -138.712547 0.446573 BFGS: 36 11:14:00 -138.744277 0.442602 BFGS: 37 11:14:00 -138.776034 0.438284 BFGS: 38 11:14:01 -138.807872 0.433636 BFGS: 39 11:14:01 -138.839834 0.428777 BFGS: 40 11:14:01 -138.871978 0.423704 BFGS: 41 11:14:02 -138.907101 0.418315 BFGS: 42 11:14:02 -138.941123 0.413084 BFGS: 43 11:14:02 -138.973995 0.407213 BFGS: 44 11:14:02 -139.009153 0.401413 BFGS: 45 11:14:03 -139.045991 0.395631 BFGS: 46 11:14:03 -139.081125 0.389563 BFGS: 47 11:14:03 -139.116322 0.382957 BFGS: 48 11:14:04 -139.152325 0.376020 BFGS: 49 11:14:04 -139.188839 0.369139 BFGS: 50 11:14:04 -139.227364 0.361319 BFGS: 51 11:14:04 -139.267949 0.353508 BFGS: 52 11:14:05 -139.306032 0.344840 BFGS: 53 11:14:05 -139.345030 0.336007 BFGS: 54 11:14:06 -139.386387 0.326622 BFGS: 55 11:14:06 -139.427007 0.316388 BFGS: 56 11:14:07 -139.468381 0.310413 BFGS: 57 11:14:07 -139.510929 0.319951 BFGS: 58 11:14:07 -139.556029 0.329298 BFGS: 59 11:14:08 -139.601047 0.338464 BFGS: 60 11:14:08 -139.644850 0.347370 BFGS: 61 11:14:08 -139.689201 0.355933 BFGS: 62 11:14:09 -139.735752 0.364178 BFGS: 63 11:14:09 -139.780354 0.371989 BFGS: 64 11:14:09 -139.828687 0.379452 BFGS: 65 11:14:10 -139.878749 0.384767 BFGS: 66 11:14:10 -139.921872 0.391121 BFGS: 67 11:14:10 -139.966101 0.396309 BFGS: 68 11:14:11 -140.005536 0.400351 BFGS: 69 11:14:11 -140.043559 0.403642 BFGS: 70 11:14:12 -140.081667 0.404920 BFGS: 71 11:14:12 -140.115986 0.404403 BFGS: 72 11:14:13 -140.151142 0.401788 BFGS: 73 11:14:13 -140.183865 0.397088 BFGS: 74 11:14:14 -140.217423 0.389551 BFGS: 75 11:14:14 -140.250448 0.379212 BFGS: 76 11:14:14 -140.285998 0.365816 BFGS: 77 11:14:15 -140.323238 0.349846 BFGS: 78 11:14:15 -140.376803 0.372156 BFGS: 79 11:14:15 -140.424517 0.387099 BFGS: 80 11:14:16 -140.481306 0.393395 BFGS: 81 11:14:16 -140.541444 0.391833 BFGS: 82 11:14:16 -140.609303 0.381911 BFGS: 83 11:14:17 -140.681818 0.362565 BFGS: 84 11:14:17 -140.759547 0.339951 BFGS: 85 11:14:17 -140.841663 0.288897 BFGS: 86 11:14:18 -140.914367 0.282121 BFGS: 87 11:14:18 -140.959316 0.301578 BFGS: 88 11:14:19 -140.990834 0.282449 BFGS: 89 11:14:19 -141.012964 0.231171 BFGS: 90 11:14:19 -141.034662 0.151410 BFGS: 91 11:14:20 -141.056446 0.164072 BFGS: 92 11:14:20 -141.080331 0.187174 BFGS: 93 11:14:20 -141.103653 0.207740 BFGS: 94 11:14:20 -141.123264 0.225182 BFGS: 95 11:14:20 -141.150036 0.240073 BFGS: 96 11:14:20 -141.176038 0.253234 BFGS: 97 11:14:21 -141.199251 0.264775 BFGS: 98 11:14:21 -141.220854 0.274458 BFGS: 99 11:14:21 -141.241934 0.282643 BFGS: 100 11:14:22 -141.263932 0.288365 BFGS: 101 11:14:22 -141.288413 0.291589 BFGS: 102 11:14:23 -141.309360 0.292229 BFGS: 103 11:14:23 -141.336963 0.290130 BFGS: 104 11:14:23 -141.358711 0.284996 BFGS: 105 11:14:24 -141.384023 0.277029 BFGS: 106 11:14:24 -141.406113 0.264624 BFGS: 107 11:14:24 -141.428088 0.246461 BFGS: 108 11:14:25 -141.448835 0.220206 BFGS: 109 11:14:25 -141.470765 0.194519 BFGS: 110 11:14:25 -141.489003 0.115206 BFGS: 111 11:14:26 -141.496209 0.073556 BFGS: 112 11:14:26 -141.496365 0.071138 BFGS: 113 11:14:26 -141.499649 0.075396 BFGS: 114 11:14:27 -141.502404 0.072728 BFGS: 115 11:14:27 -141.504522 0.064185 BFGS: 116 11:14:27 -141.506169 0.055210 BFGS: 117 11:14:28 -141.507445 0.044628 BFGS: 118 11:14:28 -141.508207 0.038235 BFGS: 119 11:14:28 -141.509823 0.035032 BFGS: 120 11:14:28 -141.510191 0.030339 BFGS: 121 11:14:29 -141.510550 0.029770 BFGS: 122 11:14:29 -141.511121 0.032417 BFGS: 123 11:14:29 -141.511965 0.037583 BFGS: 124 11:14:30 -141.513151 0.040183 BFGS: 125 11:14:30 -141.513970 0.030989 BFGS: 126 11:14:30 -141.514510 0.025049 BFGS: 127 11:14:31 -141.514646 0.022207 BFGS: 128 11:14:31 -141.514729 0.020903 BFGS: 129 11:14:31 -141.514823 0.020572 BFGS: 130 11:14:32 -141.514946 0.021268 BFGS: 131 11:14:32 -141.515124 0.023031 BFGS: 132 11:14:32 -141.515341 0.025278 BFGS: 133 11:14:33 -141.515530 0.026544 BFGS: 134 11:14:33 -141.515655 0.026108 BFGS: 135 11:14:33 -141.515775 0.024549 BFGS: 136 11:14:34 -141.516003 0.021690 BFGS: 137 11:14:34 -141.516518 0.025801 BFGS: 138 11:14:34 -141.517542 0.034675 BFGS: 139 11:14:35 -141.517064 0.033815 BFGS: 140 11:14:35 -141.516332 0.026945 BFGS: 141 11:14:35 -141.516238 0.020423 BFGS: 142 11:14:35 -141.516720 0.018439 BFGS: 143 11:14:36 -141.515299 0.020867 BFGS: 144 11:14:36 -141.516237 0.028707 BFGS: 145 11:14:36 -141.517145 0.034863 BFGS: 146 11:14:37 -141.519025 0.044199 BFGS: 147 11:14:37 -141.520250 0.053329 BFGS: 148 11:14:37 -141.522362 0.055932 BFGS: 149 11:14:37 -141.524291 0.057310 BFGS: 150 11:14:37 -141.526352 0.060778 BFGS: 151 11:14:37 -141.527869 0.061545 BFGS: 152 11:14:37 -141.528630 0.061682 BFGS: 153 11:14:38 -141.531501 0.060784 BFGS: 154 11:14:38 -141.532967 0.060598 BFGS: 155 11:14:38 -141.534408 0.060834 BFGS: 156 11:14:39 -141.535777 0.058983 BFGS: 157 11:14:39 -141.537150 0.057631 BFGS: 158 11:14:39 -141.538477 0.056073 BFGS: 159 11:14:39 -141.544019 0.054483 BFGS: 160 11:14:40 -141.545285 0.052785 BFGS: 161 11:14:40 -141.546502 0.050976 BFGS: 162 11:14:40 -141.548108 0.048998 BFGS: 163 11:14:41 -141.552421 0.046751 BFGS: 164 11:14:41 -141.553510 0.044363 BFGS: 165 11:14:42 -141.554534 0.042129 BFGS: 166 11:14:42 -141.557578 0.039464 BFGS: 167 11:14:42 -141.556448 0.036756 BFGS: 168 11:14:43 -141.557522 0.034846 BFGS: 169 11:14:43 -141.558876 0.032428 BFGS: 170 11:14:43 -141.559606 0.029581 BFGS: 171 11:14:43 -141.560894 0.026874 BFGS: 172 11:14:44 -141.561510 0.023969 BFGS: 173 11:14:44 -141.564072 0.021045 BFGS: 174 11:14:44 -141.564543 0.017957 BFGS: 175 11:14:45 -141.564945 0.014828 BFGS: 176 11:14:45 -141.565534 0.011609 BFGS: 177 11:14:45 -141.565387 0.007890 BFGS: 178 11:14:46 -141.566523 0.006084 BFGS: 179 11:14:46 -141.567746 0.005106 BFGS: 180 11:14:46 -141.568096 0.004766 BFGS: 181 11:14:47 -141.568107 0.004392 BFGS: 182 11:14:47 -141.568129 0.003272 BFGS: 183 11:14:47 -141.568144 0.004548 BFGS: 184 11:14:47 -141.568137 0.002476 BFGS: 185 11:14:47 -141.568138 0.002073 BFGS: 186 11:14:47 -141.568121 0.006881 BFGS: 187 11:14:47 -141.568137 0.001663 BFGS: 188 11:14:48 -141.568136 0.001435 BFGS: 189 11:14:48 -141.568110 0.007420 BFGS: 190 11:14:48 -141.568137 0.001224 BFGS: 191 11:14:48 -141.568134 0.005867 BFGS: 192 11:14:48 -141.568136 0.005130 BFGS: 193 11:14:49 -141.568134 0.002104 BFGS: 194 11:14:49 -141.568135 0.001841 BFGS: 195 11:14:49 -141.568108 0.007510 BFGS: 196 11:14:49 -141.568136 0.001490 BFGS: 197 11:14:49 -141.568137 0.001256 BFGS: 198 11:14:50 -141.568108 0.007541 BFGS: 199 11:14:50 -141.568134 0.005880 BFGS: 200 11:14:50 -141.568106 0.004729 BFGS: 201 11:14:50 -141.568126 0.003093 BFGS: 202 11:14:50 -141.568107 0.007561 BFGS: 203 11:14:50 -141.568132 0.002200 BFGS: 204 11:14:50 -141.568135 0.001710 BFGS: 205 11:14:50 -141.568108 0.007557 BFGS: 206 11:14:50 -141.568136 0.001400 BFGS: 207 11:14:51 -141.568135 0.005529 BFGS: 208 11:14:51 -141.568136 0.001356 BFGS: 209 11:14:51 -141.568136 0.001322 BFGS: 210 11:14:51 -141.568107 0.007574 BFGS: 211 11:14:51 -141.568134 0.005758 BFGS: 212 11:14:52 -141.568110 0.004656 BFGS: 213 11:14:52 -141.568127 0.003071 BFGS: 214 11:14:52 -141.568106 0.007603 BFGS: 215 11:14:53 -141.568133 0.002181 BFGS: 216 11:14:53 -141.568135 0.001691 BFGS: 217 11:14:53 -141.568107 0.007582 BFGS: 218 11:14:54 -141.568136 0.001384 BFGS: 219 11:14:54 -141.568135 0.005577 BFGS: 220 11:14:54 -141.568136 0.001342 BFGS: 221 11:14:54 -141.568136 0.001310 BFGS: 222 11:14:55 -141.568107 0.007562 BFGS: 223 11:14:55 -141.568134 0.005783 BFGS: 224 11:14:55 -141.568108 0.004660 BFGS: 225 11:14:55 -141.568126 0.003074 BFGS: 226 11:14:56 -141.568106 0.007585 BFGS: 227 11:14:56 -141.568133 0.002188 BFGS: 228 11:14:56 -141.568135 0.001699 BFGS: 229 11:14:56 -141.568107 0.007568 BFGS: 230 11:14:57 -141.568136 0.001391 BFGS: 231 11:14:57 -141.568135 0.005567 BFGS: 232 11:14:57 -141.568136 0.001349 BFGS: 233 11:14:57 -141.568136 0.001315 BFGS: 234 11:14:58 -141.568107 0.007587 BFGS: 235 11:14:58 -141.568134 0.005781 BFGS: 236 11:14:58 -141.568108 0.004715 BFGS: 237 11:14:58 -141.568126 0.003099 BFGS: 238 11:14:59 -141.568106 0.007615 BFGS: 239 11:14:59 -141.568132 0.002196 BFGS: 240 11:14:59 -141.568135 0.001699 BFGS: 241 11:14:59 -141.568107 0.007591 BFGS: 242 11:15:00 -141.568136 0.001388 BFGS: 243 11:15:00 -141.568135 0.005575 BFGS: 244 11:15:00 -141.568136 0.001345 BFGS: 245 11:15:00 -141.568136 0.001312 BFGS: 246 11:15:01 -141.568107 0.007581 BFGS: 247 11:15:01 -141.568134 0.005783 BFGS: 248 11:15:01 -141.568107 0.004699 BFGS: 249 11:15:01 -141.568126 0.003091 BFGS: 250 11:15:02 -141.568107 0.007606 BFGS: 251 11:15:02 -141.568132 0.002194 BFGS: 252 11:15:03 -141.568135 0.001699 BFGS: 253 11:15:03 -141.568107 0.007585 BFGS: 254 11:15:03 -141.568136 0.001389 BFGS: 255 11:15:03 -141.568135 0.005574 BFGS: 256 11:15:04 -141.568136 0.001346 BFGS: 257 11:15:04 -141.568136 0.001313 BFGS: 258 11:15:04 -141.568107 0.007586 BFGS: 259 11:15:04 -141.568134 0.005784 BFGS: 260 11:15:04 -141.568108 0.004710 BFGS: 261 11:15:04 -141.568126 0.003096 BFGS: 262 11:15:04 -141.568107 0.007613 BFGS: 263 11:15:04 -141.568132 0.002195 BFGS: 264 11:15:04 -141.568135 0.001699 BFGS: 265 11:15:05 -141.568107 0.007590 BFGS: 266 11:15:05 -141.568136 0.001388 BFGS: 267 11:15:05 -141.568135 0.005575 BFGS: 268 11:15:05 -141.568136 0.001345 BFGS: 269 11:15:05 -141.568136 0.001312 BFGS: 270 11:15:05 -141.568107 0.007583 BFGS: 271 11:15:05 -141.568134 0.005784 BFGS: 272 11:15:05 -141.568108 0.004701 BFGS: 273 11:15:05 -141.568126 0.003092 BFGS: 274 11:15:05 -141.568107 0.007608 BFGS: 275 11:15:06 -141.568132 0.002194 BFGS: 276 11:15:06 -141.568135 0.001699 BFGS: 277 11:15:06 -141.568107 0.007586 BFGS: 278 11:15:06 -141.568136 0.001388 BFGS: 279 11:15:06 -141.568135 0.005574 BFGS: 280 11:15:06 -141.568136 0.001346 BFGS: 281 11:15:07 -141.568136 0.001312 BFGS: 282 11:15:07 -141.568107 0.007584 BFGS: 283 11:15:07 -141.568134 0.005784 BFGS: 284 11:15:07 -141.568108 0.004705 BFGS: 285 11:15:07 -141.568126 0.003094 BFGS: 286 11:15:08 -141.568107 0.007610 BFGS: 287 11:15:08 -141.568132 0.002194 BFGS: 288 11:15:08 -141.568135 0.001699 BFGS: 289 11:15:08 -141.568107 0.007587 BFGS: 290 11:15:09 -141.568136 0.001388 BFGS: 291 11:15:09 -141.568135 0.005575 BFGS: 292 11:15:09 -141.568136 0.001346 BFGS: 293 11:15:09 -141.568136 0.001312 BFGS: 294 11:15:09 -141.568107 0.007583 BFGS: 295 11:15:10 -141.568134 0.005784 BFGS: 296 11:15:10 -141.568108 0.004703 BFGS: 297 11:15:10 -141.568126 0.003093 BFGS: 298 11:15:11 -141.568107 0.007609 BFGS: 299 11:15:11 -141.568132 0.002194 BFGS: 300 11:15:11 -141.568135 0.001699 BFGS: 301 11:15:11 -141.568107 0.007587 BFGS: 302 11:15:11 -141.568136 0.001388 BFGS: 303 11:15:12 -141.568135 0.005574 BFGS: 304 11:15:12 -141.568136 0.001346 BFGS: 305 11:15:12 -141.568136 0.001312 BFGS: 306 11:15:12 -141.568107 0.007584 BFGS: 307 11:15:13 -141.568134 0.005784 BFGS: 308 11:15:13 -141.568108 0.004705 BFGS: 309 11:15:13 -141.568126 0.003094 BFGS: 310 11:15:13 -141.568107 0.007610 BFGS: 311 11:15:14 -141.568132 0.002194 BFGS: 312 11:15:14 -141.568135 0.001699 BFGS: 313 11:15:14 -141.568107 0.007587 BFGS: 314 11:15:14 -141.568136 0.001388 BFGS: 315 11:15:15 -141.568135 0.005575 BFGS: 316 11:15:15 -141.568136 0.001346 BFGS: 317 11:15:15 -141.568136 0.001312 BFGS: 318 11:15:15 -141.568107 0.007583 BFGS: 319 11:15:16 -141.568134 0.005784 BFGS: 320 11:15:16 -141.568108 0.004704 BFGS: 321 11:15:16 -141.568126 0.003093 BFGS: 322 11:15:16 -141.568107 0.007609 BFGS: 323 11:15:16 -141.568132 0.002194 BFGS: 324 11:15:17 -141.568135 0.001699 BFGS: 325 11:15:17 -141.568107 0.007587 BFGS: 326 11:15:17 -141.568136 0.001388 BFGS: 327 11:15:17 -141.568135 0.005575 BFGS: 328 11:15:18 -141.568136 0.001346 BFGS: 329 11:15:18 -141.568136 0.001312 BFGS: 330 11:15:18 -141.568107 0.007584 BFGS: 331 11:15:18 -141.568134 0.005784 BFGS: 332 11:15:18 -141.568108 0.004704 BFGS: 333 11:15:18 -141.568126 0.003094 BFGS: 334 11:15:18 -141.568107 0.007610 BFGS: 335 11:15:18 -141.568132 0.002194 BFGS: 336 11:15:18 -141.568135 0.001699 BFGS: 337 11:15:19 -141.568107 0.007587 BFGS: 338 11:15:19 -141.568136 0.001388 BFGS: 339 11:15:19 -141.568135 0.005575 BFGS: 340 11:15:19 -141.568136 0.001346 BFGS: 341 11:15:19 -141.568136 0.001312 BFGS: 342 11:15:19 -141.568107 0.007584 BFGS: 343 11:15:19 -141.568134 0.005784 BFGS: 344 11:15:19 -141.568108 0.004704 BFGS: 345 11:15:19 -141.568126 0.003094 BFGS: 346 11:15:19 -141.568107 0.007609 BFGS: 347 11:15:20 -141.568132 0.002194 BFGS: 348 11:15:20 -141.568135 0.001699 BFGS: 349 11:15:20 -141.568107 0.007587 BFGS: 350 11:15:20 -141.568136 0.001388 BFGS: 351 11:15:20 -141.568135 0.005575 BFGS: 352 11:15:20 -141.568136 0.001346 BFGS: 353 11:15:20 -141.568136 0.001312 BFGS: 354 11:15:20 -141.568107 0.007584 BFGS: 355 11:15:20 -141.568134 0.005784 BFGS: 356 11:15:21 -141.568108 0.004704 BFGS: 357 11:15:21 -141.568126 0.003094 BFGS: 358 11:15:21 -141.568107 0.007610 BFGS: 359 11:15:21 -141.568132 0.002194 BFGS: 360 11:15:21 -141.568135 0.001699 BFGS: 361 11:15:21 -141.568107 0.007587 BFGS: 362 11:15:21 -141.568136 0.001388 BFGS: 363 11:15:21 -141.568135 0.005575 BFGS: 364 11:15:21 -141.568136 0.001346 BFGS: 365 11:15:22 -141.568136 0.001312 BFGS: 366 11:15:22 -141.568107 0.007584 BFGS: 367 11:15:22 -141.568134 0.005784 BFGS: 368 11:15:22 -141.568108 0.004704 BFGS: 369 11:15:22 -141.568126 0.003094 BFGS: 370 11:15:23 -141.568107 0.007609 BFGS: 371 11:15:23 -141.568132 0.002194 BFGS: 372 11:15:23 -141.568135 0.001699 BFGS: 373 11:15:24 -141.568107 0.007587 BFGS: 374 11:15:24 -141.568136 0.001388 BFGS: 375 11:15:24 -141.568135 0.005575 BFGS: 376 11:15:24 -141.568136 0.001346 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9859 11:33:39 -141.568134 0.005784 BFGS: 9860 11:33:39 -141.568108 0.004703 BFGS: 9861 11:33:40 -141.568126 0.003094 BFGS: 9862 11:33:40 -141.568107 0.007611 BFGS: 9863 11:33:40 -141.568132 0.002194 BFGS: 9864 11:33:40 -141.568135 0.001699 BFGS: 9865 11:33:40 -141.568107 0.007587 BFGS: 9866 11:33:40 -141.568136 0.001388 BFGS: 9867 11:33:40 -141.568135 0.005575 BFGS: 9868 11:33:40 -141.568136 0.001346 BFGS: 9869 11:33:40 -141.568136 0.001312 BFGS: 9870 11:33:40 -141.568107 0.007583 BFGS: 9871 11:33:40 -141.568134 0.005784 BFGS: 9872 11:33:41 -141.568108 0.004703 BFGS: 9873 11:33:41 -141.568126 0.003094 BFGS: 9874 11:33:41 -141.568107 0.007611 BFGS: 9875 11:33:41 -141.568132 0.002194 BFGS: 9876 11:33:41 -141.568135 0.001699 BFGS: 9877 11:33:41 -141.568107 0.007587 BFGS: 9878 11:33:41 -141.568136 0.001388 BFGS: 9879 11:33:41 -141.568135 0.005575 BFGS: 9880 11:33:41 -141.568136 0.001346 BFGS: 9881 11:33:41 -141.568136 0.001312 BFGS: 9882 11:33:42 -141.568107 0.007583 BFGS: 9883 11:33:42 -141.568134 0.005784 BFGS: 9884 11:33:42 -141.568108 0.004703 BFGS: 9885 11:33:42 -141.568126 0.003094 BFGS: 9886 11:33:42 -141.568107 0.007611 BFGS: 9887 11:33:42 -141.568132 0.002194 BFGS: 9888 11:33:42 -141.568135 0.001699 BFGS: 9889 11:33:42 -141.568107 0.007587 BFGS: 9890 11:33:42 -141.568136 0.001388 BFGS: 9891 11:33:42 -141.568135 0.005575 BFGS: 9892 11:33:43 -141.568136 0.001346 BFGS: 9893 11:33:43 -141.568136 0.001312 BFGS: 9894 11:33:43 -141.568107 0.007583 BFGS: 9895 11:33:43 -141.568134 0.005784 BFGS: 9896 11:33:43 -141.568108 0.004703 BFGS: 9897 11:33:43 -141.568126 0.003094 BFGS: 9898 11:33:43 -141.568107 0.007611 BFGS: 9899 11:33:43 -141.568132 0.002194 BFGS: 9900 11:33:43 -141.568135 0.001699 BFGS: 9901 11:33:43 -141.568107 0.007587 BFGS: 9902 11:33:43 -141.568136 0.001388 BFGS: 9903 11:33:44 -141.568135 0.005575 BFGS: 9904 11:33:44 -141.568136 0.001346 BFGS: 9905 11:33:44 -141.568136 0.001312 BFGS: 9906 11:33:44 -141.568107 0.007583 BFGS: 9907 11:33:44 -141.568134 0.005784 BFGS: 9908 11:33:44 -141.568108 0.004703 BFGS: 9909 11:33:44 -141.568126 0.003094 BFGS: 9910 11:33:44 -141.568107 0.007611 BFGS: 9911 11:33:44 -141.568132 0.002194 BFGS: 9912 11:33:44 -141.568135 0.001699 BFGS: 9913 11:33:45 -141.568107 0.007587 BFGS: 9914 11:33:45 -141.568136 0.001388 BFGS: 9915 11:33:45 -141.568135 0.005575 BFGS: 9916 11:33:45 -141.568136 0.001346 BFGS: 9917 11:33:45 -141.568136 0.001312 BFGS: 9918 11:33:45 -141.568107 0.007583 BFGS: 9919 11:33:45 -141.568134 0.005784 BFGS: 9920 11:33:45 -141.568108 0.004703 BFGS: 9921 11:33:45 -141.568126 0.003094 BFGS: 9922 11:33:45 -141.568107 0.007611 BFGS: 9923 11:33:46 -141.568132 0.002194 BFGS: 9924 11:33:46 -141.568135 0.001699 BFGS: 9925 11:33:46 -141.568107 0.007587 BFGS: 9926 11:33:46 -141.568136 0.001388 BFGS: 9927 11:33:46 -141.568135 0.005575 BFGS: 9928 11:33:46 -141.568136 0.001346 BFGS: 9929 11:33:46 -141.568136 0.001312 BFGS: 9930 11:33:46 -141.568107 0.007583 BFGS: 9931 11:33:46 -141.568134 0.005784 BFGS: 9932 11:33:46 -141.568108 0.004703 BFGS: 9933 11:33:46 -141.568126 0.003094 BFGS: 9934 11:33:47 -141.568107 0.007611 BFGS: 9935 11:33:47 -141.568132 0.002194 BFGS: 9936 11:33:47 -141.568135 0.001699 BFGS: 9937 11:33:47 -141.568107 0.007587 BFGS: 9938 11:33:47 -141.568136 0.001388 BFGS: 9939 11:33:47 -141.568135 0.005575 BFGS: 9940 11:33:47 -141.568136 0.001346 BFGS: 9941 11:33:47 -141.568136 0.001312 BFGS: 9942 11:33:47 -141.568107 0.007583 BFGS: 9943 11:33:47 -141.568134 0.005784 BFGS: 9944 11:33:48 -141.568108 0.004703 BFGS: 9945 11:33:48 -141.568126 0.003094 BFGS: 9946 11:33:48 -141.568107 0.007611 BFGS: 9947 11:33:48 -141.568132 0.002194 BFGS: 9948 11:33:48 -141.568135 0.001699 BFGS: 9949 11:33:48 -141.568107 0.007587 BFGS: 9950 11:33:48 -141.568136 0.001388 BFGS: 9951 11:33:48 -141.568135 0.005575 BFGS: 9952 11:33:48 -141.568136 0.001346 BFGS: 9953 11:33:48 -141.568136 0.001312 BFGS: 9954 11:33:49 -141.568107 0.007583 BFGS: 9955 11:33:49 -141.568134 0.005784 BFGS: 9956 11:33:49 -141.568108 0.004703 BFGS: 9957 11:33:49 -141.568126 0.003094 BFGS: 9958 11:33:49 -141.568107 0.007611 BFGS: 9959 11:33:49 -141.568132 0.002194 BFGS: 9960 11:33:49 -141.568135 0.001699 BFGS: 9961 11:33:49 -141.568107 0.007587 BFGS: 9962 11:33:49 -141.568136 0.001388 BFGS: 9963 11:33:49 -141.568135 0.005575 BFGS: 9964 11:33:49 -141.568136 0.001346 BFGS: 9965 11:33:50 -141.568136 0.001312 BFGS: 9966 11:33:50 -141.568107 0.007583 BFGS: 9967 11:33:50 -141.568134 0.005784 BFGS: 9968 11:33:50 -141.568108 0.004703 BFGS: 9969 11:33:50 -141.568126 0.003094 BFGS: 9970 11:33:50 -141.568107 0.007611 BFGS: 9971 11:33:50 -141.568132 0.002194 BFGS: 9972 11:33:50 -141.568135 0.001699 BFGS: 9973 11:33:50 -141.568107 0.007587 BFGS: 9974 11:33:50 -141.568136 0.001388 BFGS: 9975 11:33:51 -141.568135 0.005575 BFGS: 9976 11:33:51 -141.568136 0.001346 BFGS: 9977 11:33:51 -141.568136 0.001312 BFGS: 9978 11:33:51 -141.568107 0.007583 BFGS: 9979 11:33:51 -141.568134 0.005784 BFGS: 9980 11:33:51 -141.568108 0.004703 BFGS: 9981 11:33:51 -141.568126 0.003094 BFGS: 9982 11:33:51 -141.568107 0.007611 BFGS: 9983 11:33:51 -141.568132 0.002194 BFGS: 9984 11:33:51 -141.568135 0.001699 BFGS: 9985 11:33:51 -141.568107 0.007587 BFGS: 9986 11:33:52 -141.568136 0.001388 BFGS: 9987 11:33:52 -141.568135 0.005575 BFGS: 9988 11:33:52 -141.568136 0.001346 BFGS: 9989 11:33:52 -141.568136 0.001312 BFGS: 9990 11:33:52 -141.568107 0.007583 BFGS: 9991 11:33:52 -141.568134 0.005784 BFGS: 9992 11:33:52 -141.568108 0.004703 BFGS: 9993 11:33:52 -141.568126 0.003094 BFGS: 9994 11:33:52 -141.568107 0.007611 BFGS: 9995 11:33:52 -141.568132 0.002194 BFGS: 9996 11:33:53 -141.568135 0.001699 BFGS: 9997 11:33:53 -141.568107 0.007587 BFGS: 9998 11:33:53 -141.568136 0.001388 BFGS: 9999 11:33:53 -141.568135 0.005575 BFGS: 10000 11:33:53 -141.568136 0.001346 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.0010040014100226949 eV/Angstrom Maximum stress component: 2.773548622828846e-05 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[9.01417207e-01 3.55074459e-01 3.18260549e-01] [9.85827930e-02 6.44925541e-01 8.18260549e-01] [1.44925541e-01 4.01417207e-01 5.68260549e-01] [8.55074459e-01 5.98582793e-01 6.82605492e-02] [5.98582793e-01 8.55074459e-01 9.31739451e-01] [4.01417207e-01 1.44925541e-01 4.31739451e-01] [3.55074459e-01 9.01417207e-01 6.81739451e-01] [6.44925541e-01 9.85827930e-02 1.81739451e-01] [5.99042683e-02 9.65098646e-02 3.53500489e-01] [9.40095732e-01 9.03490135e-01 8.53500489e-01] [4.03490135e-01 5.59904268e-01 6.03500489e-01] [5.96509865e-01 4.40095732e-01 1.03500489e-01] [4.40095732e-01 5.96509865e-01 8.96499511e-01] [5.59904268e-01 4.03490135e-01 3.96499511e-01] [9.65098646e-02 5.99042683e-02 6.46499511e-01] [9.03490135e-01 9.40095732e-01 1.46499511e-01] [1.95447692e-01 3.35722024e-01 1.02683446e-01] [8.04552308e-01 6.64277976e-01 6.02683446e-01] [1.64277976e-01 6.95447692e-01 3.52683446e-01] [8.35722024e-01 3.04552308e-01 8.52683446e-01] [3.04552308e-01 8.35722024e-01 1.47316554e-01] [6.95447692e-01 1.64277976e-01 6.47316554e-01] [3.35722024e-01 1.95447692e-01 8.97316554e-01] [6.64277976e-01 8.04552308e-01 3.97316554e-01] [3.35746884e-01 3.35746884e-01 3.25501467e-31] [6.64253116e-01 6.64253116e-01 5.00000000e-01] [1.64253116e-01 8.35746884e-01 2.50000000e-01] [8.35746884e-01 1.64253116e-01 7.50000000e-01] [6.81557139e-02 2.80429643e-01 3.37029316e-01] [9.31844286e-01 7.19570357e-01 8.37029316e-01] [2.19570357e-01 5.68155714e-01 5.87029316e-01] [7.80429643e-01 4.31844286e-01 8.70293160e-02] [4.31844286e-01 7.80429643e-01 9.12970684e-01] [5.68155714e-01 2.19570357e-01 4.12970684e-01] [2.80429643e-01 6.81557139e-02 6.62970684e-01] [7.19570357e-01 9.31844286e-01 1.62970684e-01]] cellpar = Cell([[5.466406980031208, -7.506260329054559e-37, -9.02218933706551e-39], [3.952982158336085e-36, 5.466406980031207, -1.6352820072188875e-17], [-1.0972390284154852e-37, -1.4653148086656385e-17, 6.380686611611301]]) forces = [[-1.52253039e-04 3.30208605e-04 -6.83712613e-05] [ 1.52253039e-04 -3.30208605e-04 -6.83712613e-05] [-3.30208605e-04 -1.52253039e-04 -6.83712613e-05] [ 3.30208605e-04 1.52253039e-04 -6.83712613e-05] [ 1.52253039e-04 3.30208605e-04 6.83712613e-05] [-1.52253039e-04 -3.30208605e-04 6.83712613e-05] [ 3.30208605e-04 -1.52253039e-04 6.83712613e-05] [-3.30208605e-04 1.52253039e-04 6.83712613e-05] [-8.15571467e-04 -8.39740671e-04 -1.00400141e-03] [ 8.15571467e-04 8.39740671e-04 -1.00400141e-03] [ 8.39740671e-04 -8.15571467e-04 -1.00400141e-03] [-8.39740671e-04 8.15571467e-04 -1.00400141e-03] [ 8.15571467e-04 -8.39740671e-04 1.00400141e-03] [-8.15571467e-04 8.39740671e-04 1.00400141e-03] [-8.39740671e-04 -8.15571467e-04 1.00400141e-03] [ 8.39740671e-04 8.15571467e-04 1.00400141e-03] [-2.64016916e-07 -1.28873257e-08 8.37667266e-08] [ 2.64016916e-07 1.28873257e-08 8.37667266e-08] [ 1.28873257e-08 -2.64016916e-07 8.37667266e-08] [-1.28873257e-08 2.64016916e-07 8.37667266e-08] [ 2.64016916e-07 -1.28873257e-08 -8.37667266e-08] [-2.64016916e-07 1.28873257e-08 -8.37667266e-08] [-1.28873257e-08 -2.64016916e-07 -8.37667266e-08] [ 1.28873257e-08 2.64016916e-07 -8.37667266e-08] [-7.28483364e-04 -7.28483364e-04 2.17926645e-21] [ 7.28483364e-04 7.28483364e-04 -2.17926645e-21] [ 7.28483364e-04 -7.28483364e-04 2.17926645e-21] [-7.28483364e-04 7.28483364e-04 -2.17926645e-21] [ 1.40537154e-05 3.11274143e-04 -3.22965871e-05] [-1.40537154e-05 -3.11274143e-04 -3.22965871e-05] [-3.11274143e-04 1.40537154e-05 -3.22965871e-05] [ 3.11274143e-04 -1.40537154e-05 -3.22965871e-05] [-1.40537154e-05 3.11274143e-04 3.22965871e-05] [ 1.40537154e-05 -3.11274143e-04 3.22965871e-05] [ 3.11274143e-04 1.40537154e-05 3.22965871e-05] [-3.11274143e-04 -1.40537154e-05 3.22965871e-05]] stress = [-2.77354862e-05 -2.77354862e-05 1.55928169e-05 -8.82127814e-22 -8.42279792e-43 2.24516293e-57] energy per atom = -3.8967543654720314 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0