element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR36_167_d3e_f Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['18.495835', '0.43159045', '0.020579551', '0.68021076', '0.53326218', '0.13879863', '0.97185949', '0.5430304'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.22942045 0. 0.25 ] [0.56978924 0. 0.25 ] [0.71673782 0. 0.25 ] [0.25423579 0.34153244 0.38456284]] spacegroup = 167 cell = [[18.4958, 0, 0], [-9.2479, 16.017832663316, 0], [0, 0, 7.9826]] ========================================= Step Time Energy fmax BFGS: 0 09:26:43 -709.281671 3.394940 BFGS: 1 09:26:43 -714.163990 1.508220 BFGS: 2 09:26:43 -715.539919 1.468588 BFGS: 3 09:26:43 -716.137611 1.653358 BFGS: 4 09:26:43 -716.611874 1.719930 BFGS: 5 09:26:43 -716.914429 1.718553 BFGS: 6 09:26:43 -717.128798 1.692931 BFGS: 7 09:26:43 -717.306212 1.658985 BFGS: 8 09:26:43 -717.465893 1.621821 BFGS: 9 09:26:43 -717.614389 1.583380 BFGS: 10 09:26:43 -717.753892 1.544756 BFGS: 11 09:26:43 -717.885172 1.506725 BFGS: 12 09:26:43 -718.008673 1.469877 BFGS: 13 09:26:43 -718.124923 1.434721 BFGS: 14 09:26:44 -718.234646 1.401782 BFGS: 15 09:26:44 -718.338650 1.370912 BFGS: 16 09:26:44 -718.437904 1.342161 BFGS: 17 09:26:44 -718.533356 1.315504 BFGS: 18 09:26:44 -718.625873 1.290856 BFGS: 19 09:26:44 -718.716205 1.268095 BFGS: 20 09:26:44 -718.804971 1.247079 BFGS: 21 09:26:44 -718.892672 1.227698 BFGS: 22 09:26:44 -718.979687 1.209827 BFGS: 23 09:26:44 -719.066266 1.193274 BFGS: 24 09:26:44 -719.152644 1.177901 BFGS: 25 09:26:44 -719.238993 1.163592 BFGS: 26 09:26:44 -719.325435 1.150244 BFGS: 27 09:26:44 -719.412059 1.137767 BFGS: 28 09:26:45 -719.498922 1.126079 BFGS: 29 09:26:45 -719.586060 1.115109 BFGS: 30 09:26:45 -719.673497 1.104793 BFGS: 31 09:26:45 -719.761242 1.095076 BFGS: 32 09:26:45 -719.849296 1.085907 BFGS: 33 09:26:45 -719.937655 1.077242 BFGS: 34 09:26:45 -720.026309 1.069041 BFGS: 35 09:26:46 -720.115245 1.061267 BFGS: 36 09:26:46 -720.204449 1.053890 BFGS: 37 09:26:46 -720.293903 1.046881 BFGS: 38 09:26:46 -720.383591 1.040212 BFGS: 39 09:26:46 -720.473495 1.033860 BFGS: 40 09:26:46 -720.563594 1.027805 BFGS: 41 09:26:46 -720.653872 1.022025 BFGS: 42 09:26:46 -720.744308 1.016503 BFGS: 43 09:26:46 -720.834886 1.011346 BFGS: 44 09:26:46 -720.925595 1.006666 BFGS: 45 09:26:47 -721.016405 1.002198 BFGS: 46 09:26:47 -721.107300 0.997928 BFGS: 47 09:26:47 -721.198266 0.993844 BFGS: 48 09:26:47 -721.289287 0.989934 BFGS: 49 09:26:47 -721.380346 0.986187 BFGS: 50 09:26:48 -721.471430 0.982593 BFGS: 51 09:26:48 -721.562522 0.979143 BFGS: 52 09:26:48 -721.653609 0.975851 BFGS: 53 09:26:48 -721.744684 0.973015 BFGS: 54 09:26:48 -721.835713 0.970298 BFGS: 55 09:26:49 -721.926687 0.967693 BFGS: 56 09:26:49 -722.017596 0.965193 BFGS: 57 09:26:49 -722.108427 0.962790 BFGS: 58 09:26:49 -722.199171 0.960479 BFGS: 59 09:26:50 -722.289819 0.958336 BFGS: 60 09:26:50 -722.380370 0.956399 BFGS: 61 09:26:50 -722.470805 0.954539 BFGS: 62 09:26:50 -722.561120 0.952756 BFGS: 63 09:26:50 -722.651308 0.951047 BFGS: 64 09:26:50 -722.741363 0.949405 BFGS: 65 09:26:50 -722.831275 0.947826 BFGS: 66 09:26:50 -722.921038 0.946307 BFGS: 67 09:26:51 -723.010640 0.944620 BFGS: 68 09:26:51 -723.100037 0.942694 BFGS: 69 09:26:51 -723.189213 0.940781 BFGS: 70 09:26:51 -723.278165 0.938913 BFGS: 71 09:26:51 -723.366888 0.937090 BFGS: 72 09:26:51 -723.455378 0.935308 BFGS: 73 09:26:51 -723.543628 0.933564 BFGS: 74 09:26:51 -723.631632 0.931854 BFGS: 75 09:26:52 -723.719385 0.930175 BFGS: 76 09:26:52 -723.806881 0.928526 BFGS: 77 09:26:52 -723.894112 0.926903 BFGS: 78 09:26:52 -723.981074 0.925303 BFGS: 79 09:26:52 -724.067761 0.923726 BFGS: 80 09:26:52 -724.154166 0.922168 BFGS: 81 09:26:52 -724.240285 0.920628 BFGS: 82 09:26:52 -724.326111 0.919103 BFGS: 83 09:26:53 -724.411639 0.917592 BFGS: 84 09:26:53 -724.496864 0.916094 BFGS: 85 09:26:53 -724.581782 0.914606 BFGS: 86 09:26:53 -724.666387 0.913127 BFGS: 87 09:26:53 -724.750675 0.911656 BFGS: 88 09:26:53 -724.834641 0.910192 BFGS: 89 09:26:53 -724.918281 0.908732 BFGS: 90 09:26:54 -725.001592 0.907275 BFGS: 91 09:26:54 -725.084568 0.905822 BFGS: 92 09:26:54 -725.167207 0.904369 BFGS: 93 09:26:54 -725.249505 0.902917 BFGS: 94 09:26:54 -725.331458 0.901464 BFGS: 95 09:26:54 -725.413063 0.900009 BFGS: 96 09:26:54 -725.494316 0.898552 BFGS: 97 09:26:54 -725.575216 0.897091 BFGS: 98 09:26:55 -725.655758 0.895626 BFGS: 99 09:26:55 -725.735940 0.894155 BFGS: 100 09:26:55 -725.815759 0.892679 BFGS: 101 09:26:55 -725.895213 0.891195 BFGS: 102 09:26:55 -725.974300 0.889705 BFGS: 103 09:26:55 -726.053016 0.888206 BFGS: 104 09:26:55 -726.131361 0.886698 BFGS: 105 09:26:55 -726.209331 0.885182 BFGS: 106 09:26:55 -726.286924 0.883655 BFGS: 107 09:26:55 -726.364140 0.882117 BFGS: 108 09:26:56 -726.440975 0.880569 BFGS: 109 09:26:56 -726.517429 0.879009 BFGS: 110 09:26:56 -726.593498 0.877438 BFGS: 111 09:26:56 -726.669183 0.875854 BFGS: 112 09:26:56 -726.744481 0.874257 BFGS: 113 09:26:56 -726.819391 0.872646 BFGS: 114 09:26:56 -726.893912 0.871022 BFGS: 115 09:26:56 -726.968042 0.869384 BFGS: 116 09:26:56 -727.041780 0.867732 BFGS: 117 09:26:56 -727.115125 0.866064 BFGS: 118 09:26:57 -727.188076 0.864382 BFGS: 119 09:26:57 -727.260632 0.862684 BFGS: 120 09:26:57 -727.332791 0.860971 BFGS: 121 09:26:57 -727.404553 0.859241 BFGS: 122 09:26:57 -727.475917 0.857495 BFGS: 123 09:26:57 -727.546883 0.855733 BFGS: 124 09:26:57 -727.617448 0.853954 BFGS: 125 09:26:57 -727.687614 0.852158 BFGS: 126 09:26:57 -727.757378 0.850344 BFGS: 127 09:26:57 -727.826740 0.848513 BFGS: 128 09:26:58 -727.895699 0.846521 BFGS: 129 09:26:58 -727.964240 0.844055 BFGS: 130 09:26:58 -728.032409 0.841649 BFGS: 131 09:26:58 -728.100191 0.839210 BFGS: 132 09:26:58 -728.167575 0.836736 BFGS: 133 09:26:58 -728.234552 0.834232 BFGS: 134 09:26:58 -728.301116 0.831699 BFGS: 135 09:26:58 -728.367261 0.829140 BFGS: 136 09:26:58 -728.432983 0.826556 BFGS: 137 09:26:58 -728.498278 0.823947 BFGS: 138 09:26:59 -728.563142 0.821315 BFGS: 139 09:26:59 -728.627573 0.818661 BFGS: 140 09:26:59 -728.691570 0.816067 BFGS: 141 09:26:59 -728.755183 0.814917 BFGS: 142 09:26:59 -728.818228 0.814415 BFGS: 143 09:26:59 -728.880761 0.814059 BFGS: 144 09:26:59 -728.942811 0.813744 BFGS: 145 09:26:59 -729.004400 0.813436 BFGS: 146 09:26:59 -729.065544 0.813118 BFGS: 147 09:27:00 -729.126258 0.812784 BFGS: 148 09:27:00 -729.186554 0.812427 BFGS: 149 09:27:00 -729.246441 0.812047 BFGS: 150 09:27:00 -729.305928 0.811640 BFGS: 151 09:27:00 -729.365021 0.811205 BFGS: 152 09:27:01 -729.423728 0.810741 BFGS: 153 09:27:01 -729.482053 0.810248 BFGS: 154 09:27:01 -729.540002 0.809723 BFGS: 155 09:27:01 -729.597578 0.809168 BFGS: 156 09:27:01 -729.654786 0.808581 BFGS: 157 09:27:02 -729.711630 0.807963 BFGS: 158 09:27:02 -729.768111 0.807312 BFGS: 159 09:27:02 -729.824234 0.806630 BFGS: 160 09:27:02 -729.880001 0.805915 BFGS: 161 09:27:02 -729.935414 0.805167 BFGS: 162 09:27:02 -729.990476 0.804388 BFGS: 163 09:27:03 -730.045190 0.803576 BFGS: 164 09:27:03 -730.099556 0.802731 BFGS: 165 09:27:03 -730.153578 0.801855 BFGS: 166 09:27:03 -730.207257 0.800946 BFGS: 167 09:27:03 -730.260596 0.800006 BFGS: 168 09:27:03 -730.313595 0.799033 BFGS: 169 09:27:04 -730.366256 0.798028 BFGS: 170 09:27:04 -730.418582 0.796992 BFGS: 171 09:27:04 -730.470573 0.795924 BFGS: 172 09:27:04 -730.522232 0.794825 BFGS: 173 09:27:04 -730.573560 0.793694 BFGS: 174 09:27:04 -730.624558 0.792531 BFGS: 175 09:27:04 -730.675227 0.791338 BFGS: 176 09:27:04 -730.725570 0.790113 BFGS: 177 09:27:04 -730.775587 0.788858 BFGS: 178 09:27:05 -730.825280 0.787571 BFGS: 179 09:27:05 -730.874619 0.785608 BFGS: 180 09:27:05 -730.923674 0.783176 BFGS: 181 09:27:05 -730.972449 0.780554 BFGS: 182 09:27:05 -731.020922 0.777834 BFGS: 183 09:27:05 -731.069079 0.775049 BFGS: 184 09:27:05 -731.116909 0.772210 BFGS: 185 09:27:05 -731.164396 0.769125 BFGS: 186 09:27:05 -731.211519 0.765712 BFGS: 187 09:27:05 -731.258281 0.762158 BFGS: 188 09:27:06 -731.304677 0.758554 BFGS: 189 09:27:06 -731.350698 0.754911 BFGS: 190 09:27:06 -731.396340 0.751237 BFGS: 191 09:27:06 -731.441597 0.747536 BFGS: 192 09:27:06 -731.486468 0.743809 BFGS: 193 09:27:06 -731.530949 0.740058 BFGS: 194 09:27:07 -731.575039 0.736286 BFGS: 195 09:27:08 -731.618736 0.732493 BFGS: 196 09:27:08 -731.662040 0.728681 BFGS: 197 09:27:09 -731.704950 0.724851 BFGS: 198 09:27:09 -731.747466 0.721002 BFGS: 199 09:27:09 -731.789587 0.717137 BFGS: 200 09:27:10 -731.831315 0.713256 BFGS: 201 09:27:10 -731.872650 0.709359 BFGS: 202 09:27:10 -731.913591 0.705448 BFGS: 203 09:27:10 -731.954141 0.701521 BFGS: 204 09:27:10 -731.994300 0.697581 BFGS: 205 09:27:11 -732.034069 0.693627 BFGS: 206 09:27:11 -732.073449 0.689659 BFGS: 207 09:27:11 -732.112441 0.685679 BFGS: 208 09:27:11 -732.151048 0.681686 BFGS: 209 09:27:11 -732.189269 0.677681 BFGS: 210 09:27:11 -732.227108 0.673664 BFGS: 211 09:27:12 -732.264564 0.669635 BFGS: 212 09:27:12 -732.301641 0.665594 BFGS: 213 09:27:12 -732.338339 0.661543 BFGS: 214 09:27:12 -732.374660 0.657480 BFGS: 215 09:27:12 -732.410607 0.653407 BFGS: 216 09:27:12 -732.446181 0.649323 BFGS: 217 09:27:12 -732.481384 0.645229 BFGS: 218 09:27:13 -732.516218 0.641124 BFGS: 219 09:27:13 -732.550685 0.637010 BFGS: 220 09:27:13 -732.584788 0.632887 BFGS: 221 09:27:13 -732.618528 0.628754 BFGS: 222 09:27:13 -732.651908 0.624612 BFGS: 223 09:27:13 -732.684929 0.620461 BFGS: 224 09:27:13 -732.717596 0.616302 BFGS: 225 09:27:13 -732.749909 0.612133 BFGS: 226 09:27:13 -732.781871 0.607957 BFGS: 227 09:27:14 -732.813486 0.603773 BFGS: 228 09:27:14 -732.844755 0.599581 BFGS: 229 09:27:14 -732.875681 0.595381 BFGS: 230 09:27:14 -732.906268 0.591175 BFGS: 231 09:27:14 -732.936517 0.586961 BFGS: 232 09:27:14 -732.966431 0.582740 BFGS: 233 09:27:14 -732.996015 0.578513 BFGS: 234 09:27:15 -733.025270 0.574280 BFGS: 235 09:27:15 -733.054200 0.570041 BFGS: 236 09:27:15 -733.082807 0.565796 BFGS: 237 09:27:15 -733.111096 0.561546 BFGS: 238 09:27:15 -733.139069 0.557290 BFGS: 239 09:27:15 -733.166729 0.553030 BFGS: 240 09:27:16 -733.194081 0.548765 BFGS: 241 09:27:16 -733.221128 0.544496 BFGS: 242 09:27:16 -733.247872 0.540223 BFGS: 243 09:27:16 -733.274319 0.535947 BFGS: 244 09:27:16 -733.300471 0.531667 BFGS: 245 09:27:16 -733.326332 0.527384 BFGS: 246 09:27:17 -733.351907 0.523099 BFGS: 247 09:27:17 -733.377198 0.518811 BFGS: 248 09:27:17 -733.402211 0.514521 BFGS: 249 09:27:17 -733.426950 0.510230 BFGS: 250 09:27:17 -733.451417 0.505937 BFGS: 251 09:27:17 -733.475619 0.501644 BFGS: 252 09:27:18 -733.499559 0.497350 BFGS: 253 09:27:18 -733.523241 0.493056 BFGS: 254 09:27:18 -733.546670 0.488763 BFGS: 255 09:27:18 -733.569851 0.484470 BFGS: 256 09:27:18 -733.592788 0.480178 BFGS: 257 09:27:18 -733.615487 0.475887 BFGS: 258 09:27:19 -733.637951 0.471599 BFGS: 259 09:27:19 -733.660187 0.467313 BFGS: 260 09:27:19 -733.682198 0.463030 BFGS: 261 09:27:19 -733.703990 0.458749 BFGS: 262 09:27:20 -733.725569 0.454473 BFGS: 263 09:27:20 -733.746939 0.451947 BFGS: 264 09:27:20 -733.768106 0.455195 BFGS: 265 09:27:20 -733.789075 0.458408 BFGS: 266 09:27:20 -733.809852 0.461583 BFGS: 267 09:27:21 -733.830442 0.464721 BFGS: 268 09:27:21 -733.850852 0.467822 BFGS: 269 09:27:21 -733.871086 0.470884 BFGS: 270 09:27:21 -733.891151 0.473908 BFGS: 271 09:27:21 -733.911053 0.476893 BFGS: 272 09:27:21 -733.930797 0.479838 BFGS: 273 09:27:21 -733.950390 0.482744 BFGS: 274 09:27:22 -733.969837 0.485609 BFGS: 275 09:27:22 -733.989146 0.488433 BFGS: 276 09:27:22 -734.008322 0.491216 BFGS: 277 09:27:22 -734.027371 0.493956 BFGS: 278 09:27:22 -734.046301 0.496655 BFGS: 279 09:27:22 -734.065117 0.499310 BFGS: 280 09:27:23 -734.083825 0.501923 BFGS: 281 09:27:23 -734.102433 0.504491 BFGS: 282 09:27:23 -734.120947 0.507015 BFGS: 283 09:27:23 -734.139373 0.509495 BFGS: 284 09:27:23 -734.157719 0.511929 BFGS: 285 09:27:23 -734.175990 0.514317 BFGS: 286 09:27:24 -734.194194 0.516659 BFGS: 287 09:27:24 -734.212337 0.518954 BFGS: 288 09:27:24 -734.230426 0.521202 BFGS: 289 09:27:24 -734.248467 0.523403 BFGS: 290 09:27:24 -734.266468 0.525555 BFGS: 291 09:27:25 -734.284435 0.527659 BFGS: 292 09:27:25 -734.302375 0.529714 BFGS: 293 09:27:25 -734.320294 0.531719 BFGS: 294 09:27:25 -734.338200 0.533674 BFGS: 295 09:27:26 -734.356097 0.535578 BFGS: 296 09:27:26 -734.373995 0.537432 BFGS: 297 09:27:27 -734.391898 0.539235 BFGS: 298 09:27:27 -734.409813 0.540986 BFGS: 299 09:27:28 -734.427747 0.542684 BFGS: 300 09:27:28 -734.445706 0.544331 BFGS: 301 09:27:28 -734.463696 0.545924 BFGS: 302 09:27:28 -734.481724 0.547464 BFGS: 303 09:27:28 -734.499796 0.548951 BFGS: 304 09:27:29 -734.517917 0.550383 BFGS: 305 09:27:29 -734.536094 0.551761 BFGS: 306 09:27:29 -734.554332 0.553085 BFGS: 307 09:27:29 -734.572638 0.554353 BFGS: 308 09:27:30 -734.591017 0.555566 BFGS: 309 09:27:30 -734.609473 0.556726 BFGS: 310 09:27:30 -734.627990 0.557859 BFGS: 311 09:27:30 -734.646642 0.558900 BFGS: 312 09:27:30 -734.665425 0.559872 BFGS: 313 09:27:31 -734.684344 0.560766 BFGS: 314 09:27:31 -734.703404 0.561583 BFGS: 315 09:27:31 -734.722610 0.562321 BFGS: 316 09:27:31 -734.741966 0.562981 BFGS: 317 09:27:31 -734.761478 0.563565 BFGS: 318 09:27:31 -734.781151 0.564070 BFGS: 319 09:27:31 -734.800990 0.564499 BFGS: 320 09:27:32 -734.820998 0.564850 BFGS: 321 09:27:32 -734.841182 0.565124 BFGS: 322 09:27:32 -734.861545 0.565321 BFGS: 323 09:27:32 -734.882088 0.565316 BFGS: 324 09:27:32 -734.902805 0.565246 BFGS: 325 09:27:32 -734.923702 0.565107 BFGS: 326 09:27:33 -734.944786 0.564896 BFGS: 327 09:27:33 -734.966061 0.564611 BFGS: 328 09:27:33 -734.987531 0.564253 BFGS: 329 09:27:33 -735.009201 0.563820 BFGS: 330 09:27:33 -735.031075 0.563311 BFGS: 331 09:27:33 -735.053156 0.562725 BFGS: 332 09:27:33 -735.075448 0.562063 BFGS: 333 09:27:33 -735.097954 0.561323 BFGS: 334 09:27:33 -735.120677 0.560505 BFGS: 335 09:27:33 -735.143619 0.559609 BFGS: 336 09:27:33 -735.166784 0.558634 BFGS: 337 09:27:33 -735.190172 0.557580 BFGS: 338 09:27:33 -735.213786 0.556446 BFGS: 339 09:27:34 -735.237627 0.555232 BFGS: 340 09:27:34 -735.261697 0.553939 BFGS: 341 09:27:34 -735.285998 0.552565 BFGS: 342 09:27:34 -735.310529 0.551110 BFGS: 343 09:27:34 -735.335291 0.549574 BFGS: 344 09:27:34 -735.360286 0.547957 BFGS: 345 09:27:34 -735.385513 0.546259 BFGS: 346 09:27:34 -735.410972 0.544480 BFGS: 347 09:27:34 -735.436664 0.542618 BFGS: 348 09:27:34 -735.462587 0.540675 BFGS: 349 09:27:34 -735.488741 0.538650 BFGS: 350 09:27:34 -735.515125 0.536543 BFGS: 351 09:27:34 -735.541739 0.534354 BFGS: 352 09:27:34 -735.568580 0.532082 BFGS: 353 09:27:34 -735.595648 0.529728 BFGS: 354 09:27:34 -735.622940 0.527292 BFGS: 355 09:27:34 -735.650455 0.524773 BFGS: 356 09:27:35 -735.678190 0.522171 BFGS: 357 09:27:35 -735.706144 0.519486 BFGS: 358 09:27:35 -735.734314 0.516719 BFGS: 359 09:27:35 -735.762696 0.513868 BFGS: 360 09:27:35 -735.791289 0.510935 BFGS: 361 09:27:35 -735.820088 0.507919 BFGS: 362 09:27:35 -735.849092 0.504820 BFGS: 363 09:27:35 -735.878295 0.501639 BFGS: 364 09:27:35 -735.907695 0.498374 BFGS: 365 09:27:35 -735.937288 0.495026 BFGS: 366 09:27:35 -735.967069 0.491596 BFGS: 367 09:27:35 -735.997034 0.488083 BFGS: 368 09:27:35 -736.027180 0.484487 BFGS: 369 09:27:35 -736.057500 0.480808 BFGS: 370 09:27:35 -736.087991 0.477047 BFGS: 371 09:27:35 -736.118648 0.473203 BFGS: 372 09:27:35 -736.149465 0.469277 BFGS: 373 09:27:35 -736.180437 0.465268 BFGS: 374 09:27:35 -736.211559 0.461178 BFGS: 375 09:27:36 -736.242825 0.457005 BFGS: 376 09:27:36 -736.274230 0.452751 BFGS: 377 09:27:36 -736.305767 0.448415 BFGS: 378 09:27:36 -736.337431 0.443997 BFGS: 379 09:27:36 -736.369216 0.439498 BFGS: 380 09:27:36 -736.401114 0.434918 BFGS: 381 09:27:36 -736.433121 0.430257 BFGS: 382 09:27:36 -736.465229 0.425516 BFGS: 383 09:27:36 -736.497432 0.420694 BFGS: 384 09:27:36 -736.529723 0.415792 BFGS: 385 09:27:36 -736.562096 0.410811 BFGS: 386 09:27:36 -736.594543 0.405750 BFGS: 387 09:27:36 -736.627058 0.400610 BFGS: 388 09:27:36 -736.659633 0.395391 BFGS: 389 09:27:36 -736.692262 0.390094 BFGS: 390 09:27:36 -736.724937 0.384718 BFGS: 391 09:27:36 -736.757652 0.379266 BFGS: 392 09:27:36 -736.790399 0.373735 BFGS: 393 09:27:36 -736.823170 0.368129 BFGS: 394 09:27:36 -736.855849 0.362465 BFGS: 395 09:27:36 -736.888248 0.356778 BFGS: 396 09:27:37 -736.920372 0.351067 BFGS: 397 09:27:37 -736.952226 0.345335 BFGS: 398 09:27:37 -736.983816 0.339581 BFGS: 399 09:27:37 -737.015147 0.333806 BFGS: 400 09:27:37 -737.046222 0.328011 BFGS: 401 09:27:37 -737.077048 0.322196 BFGS: 402 09:27:37 -737.107628 0.316362 BFGS: 403 09:27:37 -737.137967 0.310510 BFGS: 404 09:27:37 -737.168070 0.304640 BFGS: 405 09:27:37 -737.197966 0.299288 BFGS: 406 09:27:37 -737.227630 0.294154 BFGS: 407 09:27:37 -737.257055 0.289088 BFGS: 408 09:27:37 -737.286249 0.284041 BFGS: 409 09:27:38 -737.315218 0.278994 BFGS: 410 09:27:38 -737.343968 0.273938 BFGS: 411 09:27:38 -737.372501 0.268870 BFGS: 412 09:27:38 -737.400821 0.263790 BFGS: 413 09:27:38 -737.428932 0.258696 BFGS: 414 09:27:38 -737.456834 0.253726 BFGS: 415 09:27:38 -737.484532 0.254236 BFGS: 416 09:27:38 -737.512027 0.254681 BFGS: 417 09:27:38 -737.539322 0.255062 BFGS: 418 09:27:38 -737.566418 0.255383 BFGS: 419 09:27:38 -737.593319 0.255644 BFGS: 420 09:27:38 -737.620026 0.255847 BFGS: 421 09:27:38 -737.646541 0.255994 BFGS: 422 09:27:38 -737.672866 0.256086 BFGS: 423 09:27:38 -737.699002 0.256125 BFGS: 424 09:27:38 -737.724952 0.256110 BFGS: 425 09:27:38 -737.750717 0.256043 BFGS: 426 09:27:38 -737.776300 0.255925 BFGS: 427 09:27:38 -737.801701 0.255755 BFGS: 428 09:27:38 -737.826923 0.255535 BFGS: 429 09:27:38 -737.851966 0.255264 BFGS: 430 09:27:38 -737.876834 0.254943 BFGS: 431 09:27:38 -737.901526 0.254572 BFGS: 432 09:27:38 -737.926046 0.254150 BFGS: 433 09:27:38 -737.950394 0.253677 BFGS: 434 09:27:38 -737.974571 0.253153 BFGS: 435 09:27:38 -737.998580 0.252578 BFGS: 436 09:27:38 -738.022422 0.251951 BFGS: 437 09:27:38 -738.046097 0.251272 BFGS: 438 09:27:38 -738.069608 0.250539 BFGS: 439 09:27:38 -738.092956 0.249751 BFGS: 440 09:27:39 -738.116141 0.248909 BFGS: 441 09:27:39 -738.139165 0.248011 BFGS: 442 09:27:39 -738.162029 0.247055 BFGS: 443 09:27:39 -738.184735 0.246040 BFGS: 444 09:27:39 -738.207282 0.244965 BFGS: 445 09:27:39 -738.229672 0.243829 BFGS: 446 09:27:39 -738.251905 0.242629 BFGS: 447 09:27:39 -738.273982 0.241363 BFGS: 448 09:27:39 -738.295904 0.240031 BFGS: 449 09:27:39 -738.317670 0.238628 BFGS: 450 09:27:39 -738.339280 0.237154 BFGS: 451 09:27:39 -738.360736 0.235605 BFGS: 452 09:27:39 -738.382036 0.233980 BFGS: 453 09:27:39 -738.403179 0.232273 BFGS: 454 09:27:39 -738.424166 0.230484 BFGS: 455 09:27:39 -738.444994 0.228607 BFGS: 456 09:27:39 -738.465663 0.226640 BFGS: 457 09:27:39 -738.486171 0.224577 BFGS: 458 09:27:39 -738.506516 0.222416 BFGS: 459 09:27:39 -738.526695 0.220150 BFGS: 460 09:27:39 -738.546705 0.217775 BFGS: 461 09:27:39 -738.566543 0.215285 BFGS: 462 09:27:39 -738.586205 0.212673 BFGS: 463 09:27:40 -738.605687 0.209933 BFGS: 464 09:27:40 -738.624982 0.207057 BFGS: 465 09:27:40 -738.644086 0.204037 BFGS: 466 09:27:40 -738.662991 0.200863 BFGS: 467 09:27:40 -738.681689 0.197526 BFGS: 468 09:27:40 -738.700171 0.194014 BFGS: 469 09:27:40 -738.718429 0.190315 BFGS: 470 09:27:40 -738.736449 0.186413 BFGS: 471 09:27:40 -738.754221 0.182293 BFGS: 472 09:27:40 -738.771729 0.177937 BFGS: 473 09:27:40 -738.788958 0.173321 BFGS: 474 09:27:40 -738.805889 0.168422 BFGS: 475 09:27:40 -738.822502 0.163209 BFGS: 476 09:27:40 -738.838773 0.157647 BFGS: 477 09:27:40 -738.854676 0.151694 BFGS: 478 09:27:40 -738.870181 0.145295 BFGS: 479 09:27:40 -738.885252 0.138383 BFGS: 480 09:27:40 -738.899849 0.130870 BFGS: 481 09:27:40 -738.913924 0.122634 BFGS: 482 09:27:40 -738.927422 0.113504 BFGS: 483 09:27:40 -738.940275 0.103218 BFGS: 484 09:27:40 -738.952401 0.091333 BFGS: 485 09:27:40 -738.963241 0.077678 BFGS: 486 09:27:40 -738.972517 0.074180 BFGS: 487 09:27:40 -738.980392 0.071037 BFGS: 488 09:27:40 -738.986075 0.064838 BFGS: 489 09:27:40 -738.992501 0.055873 BFGS: 490 09:27:40 -738.997386 0.048988 BFGS: 491 09:27:40 -739.001763 0.042839 BFGS: 492 09:27:40 -739.005732 0.037057 BFGS: 493 09:27:41 -739.009285 0.031966 BFGS: 494 09:27:41 -739.012400 0.030098 BFGS: 495 09:27:41 -739.015063 0.031063 BFGS: 496 09:27:41 -739.017265 0.031547 BFGS: 497 09:27:41 -739.019004 0.031397 BFGS: 498 09:27:41 -739.020283 0.030414 BFGS: 499 09:27:41 -739.021111 0.028239 BFGS: 500 09:27:41 -739.021523 0.023860 BFGS: 501 09:27:41 -739.021664 0.020698 BFGS: 502 09:27:41 -739.022118 0.005935 BFGS: 503 09:27:41 -739.022254 0.002222 BFGS: 504 09:27:41 -739.022286 0.002571 BFGS: 505 09:27:41 -739.022292 0.002668 BFGS: 506 09:27:41 -739.022300 0.002519 BFGS: 507 09:27:41 -739.022308 0.001947 BFGS: 508 09:27:41 -739.022313 0.001483 BFGS: 509 09:27:41 -739.022316 0.001432 BFGS: 510 09:27:41 -739.022317 0.001142 BFGS: 511 09:27:41 -739.022319 0.000618 BFGS: 512 09:27:41 -739.022321 0.000234 BFGS: 513 09:27:41 -739.022322 0.000156 BFGS: 514 09:27:41 -739.022322 0.000037 BFGS: 515 09:27:41 -739.022322 0.000006 BFGS: 516 09:27:41 -739.022322 0.000002 BFGS: 517 09:27:41 -739.022322 0.000000 BFGS: 518 09:27:41 -739.022322 0.000000 BFGS: 519 09:27:41 -739.022322 0.000000 BFGS: 520 09:27:41 -739.022322 0.000000 Minimization converged after 520 steps. Maximum force component: 2.0432799802565405e-09 eV/Angstrom Maximum stress component: 4.330139271879321e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 9.93728435e-32 0.00000000e+00] [1.00000000e+00 5.00000000e-01 1.66896453e-16] [5.00000000e-01 5.00000000e-01 1.66896453e-16] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [2.35746997e-01 0.00000000e+00 2.50000000e-01] [1.00000000e+00 2.35746997e-01 2.50000000e-01] [7.64253003e-01 7.64253003e-01 2.50000000e-01] [9.02413664e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 5.69080330e-01 5.83333333e-01] [4.30919670e-01 9.75863362e-02 5.83333333e-01] [5.69080330e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 9.02413664e-01 9.16666667e-01] [9.75863362e-02 4.30919670e-01 9.16666667e-01] [7.64253003e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 7.64253003e-01 7.50000000e-01] [2.35746997e-01 2.35746997e-01 7.50000000e-01] [4.30919670e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 9.75863362e-02 8.33333333e-02] [9.02413664e-01 5.69080330e-01 8.33333333e-02] [9.75863362e-02 6.66666667e-01 4.16666667e-01] [3.33333333e-01 4.30919670e-01 4.16666667e-01] [5.69080330e-01 9.02413664e-01 4.16666667e-01] [5.49924845e-01 0.00000000e+00 2.50000000e-01] [8.21995905e-16 5.49924845e-01 2.50000000e-01] [4.50075155e-01 4.50075155e-01 2.50000000e-01] [2.16591512e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 8.83258179e-01 5.83333333e-01] [1.16741821e-01 7.83408488e-01 5.83333333e-01] [8.83258179e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 2.16591512e-01 9.16666667e-01] [7.83408488e-01 1.16741821e-01 9.16666667e-01] [4.50075155e-01 1.00000000e+00 7.50000000e-01] [2.90116202e-16 4.50075155e-01 7.50000000e-01] [5.49924845e-01 5.49924845e-01 7.50000000e-01] [1.16741821e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 7.83408488e-01 8.33333333e-02] [2.16591512e-01 8.83258179e-01 8.33333333e-02] [7.83408488e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 1.16741821e-01 4.16666667e-01] [8.83258179e-01 2.16591512e-01 4.16666667e-01] [7.15839496e-01 0.00000000e+00 2.50000000e-01] [1.45058101e-16 7.15839496e-01 2.50000000e-01] [2.84160504e-01 2.84160504e-01 2.50000000e-01] [3.82506163e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 4.91728294e-02 5.83333333e-01] [9.50827171e-01 6.17493837e-01 5.83333333e-01] [4.91728294e-02 6.66666667e-01 9.16666667e-01] [3.33333333e-01 3.82506163e-01 9.16666667e-01] [6.17493837e-01 9.50827171e-01 9.16666667e-01] [2.84160504e-01 1.00000000e+00 7.50000000e-01] [2.41763501e-17 2.84160504e-01 7.50000000e-01] [7.15839496e-01 7.15839496e-01 7.50000000e-01] [9.50827171e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 6.17493837e-01 8.33333333e-02] [3.82506163e-01 4.91728294e-02 8.33333333e-02] [6.17493837e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 9.50827171e-01 4.16666667e-01] [4.91728294e-02 3.82506163e-01 4.16666667e-01] [2.42827319e-01 3.52678683e-01 4.28026086e-01] [6.47321317e-01 8.90148636e-01 4.28026086e-01] [1.09851364e-01 7.57172681e-01 4.28026086e-01] [3.52678683e-01 2.42827319e-01 7.19739142e-02] [8.90148636e-01 6.47321317e-01 7.19739142e-02] [7.57172681e-01 1.09851364e-01 7.19739142e-02] [9.09493985e-01 6.86012016e-01 7.61359419e-01] [3.13987984e-01 2.23481969e-01 7.61359419e-01] [7.76518031e-01 9.05060146e-02 7.61359419e-01] [1.93453495e-02 5.76160652e-01 4.05307248e-01] [5.56815303e-01 9.80654651e-01 4.05307248e-01] [4.23839348e-01 4.43184697e-01 4.05307248e-01] [5.76160652e-01 1.93453495e-02 9.46927524e-02] [9.80654651e-01 5.56815303e-01 9.46927524e-02] [4.43184697e-01 4.23839348e-01 9.46927524e-02] [6.86012016e-01 9.09493985e-01 7.38640581e-01] [2.23481969e-01 3.13987984e-01 7.38640581e-01] [9.05060146e-02 7.76518031e-01 7.38640581e-01] [7.57172681e-01 6.47321317e-01 5.71973914e-01] [3.52678683e-01 1.09851364e-01 5.71973914e-01] [8.90148636e-01 2.42827319e-01 5.71973914e-01] [6.47321317e-01 7.57172681e-01 9.28026086e-01] [1.09851364e-01 3.52678683e-01 9.28026086e-01] [2.42827319e-01 8.90148636e-01 9.28026086e-01] [4.23839348e-01 9.80654651e-01 9.05307248e-01] [1.93453495e-02 4.43184697e-01 9.05307248e-01] [5.56815303e-01 5.76160652e-01 9.05307248e-01] [3.13987984e-01 9.05060146e-02 2.61359419e-01] [7.76518031e-01 6.86012016e-01 2.61359419e-01] [9.09493985e-01 2.23481969e-01 2.61359419e-01] [9.05060146e-02 3.13987984e-01 2.38640581e-01] [6.86012016e-01 7.76518031e-01 2.38640581e-01] [2.23481969e-01 9.09493985e-01 2.38640581e-01] [9.80654651e-01 4.23839348e-01 5.94692752e-01] [4.43184697e-01 1.93453495e-02 5.94692752e-01] [5.76160652e-01 5.56815303e-01 5.94692752e-01]] cellpar = Cell([[18.368744966218614, -5.441208486238372e-17, 3.033248594143893e-16], [-9.184372483109309, 15.907799776382975, 6.057202288561023e-16], [1.911758852094008e-15, 3.487564208310017e-15, 9.699044482172763]]) forces = [[-3.22008551e-30 2.78867585e-30 -1.70026600e-29] [ 6.44017101e-30 -1.39433793e-29 -1.02015960e-29] [-9.66025652e-30 1.11547034e-29 -1.36021280e-29] [-4.83012826e-30 5.57735170e-30 2.38037240e-29] [-5.03138360e-30 -3.48584481e-31 4.25066501e-30] [-1.69054489e-29 5.57735170e-30 1.54086606e-29] [-8.05021377e-31 1.39433793e-30 1.70026600e-30] [-4.02510688e-31 2.78867585e-30 2.55039900e-29] [-8.05021377e-31 1.39433793e-30 1.27519950e-29] [ 3.62259620e-30 8.36602755e-30 -2.21034580e-29] [-8.05021377e-30 -6.08993815e-45 -1.70026600e-29] [ 4.02510688e-30 -1.04053570e-44 -2.89045220e-29] [-1.61004275e-30 2.78867585e-30 -1.36021280e-29] [ 8.05021377e-30 -1.67320551e-29 -1.36021280e-29] [-1.28803420e-29 1.11547034e-29 -1.36021280e-29] [-4.83012826e-30 5.57735170e-30 2.72042560e-29] [-6.44017101e-30 1.90771407e-47 -1.06347166e-46] [-1.61004275e-29 5.57735170e-30 1.36021280e-29] [ 2.04327998e-09 -6.05541360e-27 3.37342911e-26] [-1.02163999e-09 1.76953237e-09 6.73787908e-26] [-1.02163999e-09 -1.76953237e-09 -1.01118183e-25] [ 2.04327998e-09 -6.06377963e-27 3.37400295e-26] [-1.02163999e-09 1.76953237e-09 6.73766655e-26] [-1.02163999e-09 -1.76953237e-09 -1.01117545e-25] [ 2.04327998e-09 -6.04983625e-27 3.37345036e-26] [-1.02163999e-09 1.76953237e-09 6.73796410e-26] [-1.02163999e-09 -1.76953237e-09 -1.01118608e-25] [-2.04327998e-09 6.05541360e-27 -3.37400295e-26] [ 1.02163999e-09 -1.76953237e-09 -6.73783658e-26] [ 1.02163999e-09 1.76953237e-09 1.01120946e-25] [-2.04327998e-09 6.05262493e-27 -3.37404546e-26] [ 1.02163999e-09 -1.76953237e-09 -6.73796410e-26] [ 1.02163999e-09 1.76953237e-09 1.01124346e-25] [-2.04327998e-09 6.05262493e-27 -3.37400295e-26] [ 1.02163999e-09 -1.76953237e-09 -6.73766655e-26] [ 1.02163999e-09 1.76953237e-09 1.01121540e-25] [ 8.85790362e-10 -2.62389730e-27 1.46543460e-26] [-4.42895181e-10 7.67116956e-10 2.92026600e-26] [-4.42895181e-10 -7.67116956e-10 -4.38332023e-26] [ 8.85790362e-10 -2.62947465e-27 1.46186404e-26] [-4.42895181e-10 7.67116956e-10 2.92026600e-26] [-4.42895181e-10 -7.67116956e-10 -4.38315020e-26] [ 8.85790362e-10 -2.62110862e-27 1.46407439e-26] [-4.42895181e-10 7.67116956e-10 2.92094610e-26] [-4.42895181e-10 -7.67116956e-10 -4.38366028e-26] [-8.85790362e-10 2.63226333e-27 -1.46339428e-26] [ 4.42895181e-10 -7.67116956e-10 -2.92094610e-26] [ 4.42895181e-10 7.67116956e-10 4.38298018e-26] [-8.85790362e-10 2.62320013e-27 -1.46951524e-26] [ 4.42895181e-10 -7.67116956e-10 -2.92162621e-26] [ 4.42895181e-10 7.67116956e-10 4.38204503e-26] [-8.85790362e-10 2.63226333e-27 -1.46265307e-26] [ 4.42895181e-10 -7.67116956e-10 -2.92154120e-26] [ 4.42895181e-10 7.67116956e-10 4.37999408e-26] [-4.79718668e-10 1.41963322e-27 -7.92041862e-27] [ 2.39859334e-10 -4.15448553e-10 -1.58181567e-26] [ 2.39859334e-10 4.15448553e-10 2.37407538e-26] [-4.79718668e-10 1.42277048e-27 -7.92164069e-27] [ 2.39859334e-10 -4.15448553e-10 -1.58190068e-26] [ 2.39859334e-10 4.15448553e-10 2.37406475e-26] [-4.79718668e-10 1.41893606e-27 -7.92079056e-27] [ 2.39859334e-10 -4.15448553e-10 -1.58181567e-26] [ 2.39859334e-10 4.15448553e-10 2.37406475e-26] [ 4.79718668e-10 -1.41614738e-27 7.92206576e-27] [-2.39859334e-10 4.15448553e-10 1.58185817e-26] [-2.39859334e-10 -4.15448553e-10 -2.37414976e-26] [ 4.79718668e-10 -1.41963322e-27 7.92206576e-27] [-2.39859334e-10 4.15448553e-10 1.58164564e-26] [-2.39859334e-10 -4.15448553e-10 -2.37407538e-26] [ 4.79718668e-10 -1.42224761e-27 7.92243769e-27] [-2.39859334e-10 4.15448553e-10 1.58185817e-26] [-2.39859334e-10 -4.15448553e-10 -2.37423477e-26] [-1.29163638e-09 6.82244999e-10 -5.02515452e-10] [ 5.49766903e-11 -1.45971242e-09 -5.02515452e-10] [ 1.23665969e-09 7.77467420e-10 -5.02515452e-10] [ 1.23665969e-09 -7.77467420e-10 5.02515452e-10] [-1.29163638e-09 -6.82244999e-10 5.02515452e-10] [ 5.49766903e-11 1.45971242e-09 5.02515452e-10] [-1.29163638e-09 6.82244999e-10 -5.02515452e-10] [ 5.49766903e-11 -1.45971242e-09 -5.02515452e-10] [ 1.23665969e-09 7.77467420e-10 -5.02515452e-10] [ 1.23665969e-09 -7.77467420e-10 5.02515452e-10] [-1.29163638e-09 -6.82244999e-10 5.02515452e-10] [ 5.49766903e-11 1.45971242e-09 5.02515452e-10] [-1.29163638e-09 6.82244999e-10 -5.02515452e-10] [ 5.49766903e-11 -1.45971242e-09 -5.02515452e-10] [ 1.23665969e-09 7.77467420e-10 -5.02515452e-10] [ 1.23665969e-09 -7.77467420e-10 5.02515452e-10] [-1.29163638e-09 -6.82244999e-10 5.02515452e-10] [ 5.49766903e-11 1.45971242e-09 5.02515452e-10] [ 1.29163638e-09 -6.82244999e-10 5.02515452e-10] [-5.49766903e-11 1.45971242e-09 5.02515452e-10] [-1.23665969e-09 -7.77467420e-10 5.02515452e-10] [-1.23665969e-09 7.77467420e-10 -5.02515452e-10] [ 1.29163638e-09 6.82244999e-10 -5.02515452e-10] [-5.49766903e-11 -1.45971242e-09 -5.02515452e-10] [ 1.29163638e-09 -6.82244999e-10 5.02515452e-10] [-5.49766903e-11 1.45971242e-09 5.02515452e-10] [-1.23665969e-09 -7.77467420e-10 5.02515452e-10] [-1.23665969e-09 7.77467420e-10 -5.02515452e-10] [ 1.29163638e-09 6.82244999e-10 -5.02515452e-10] [-5.49766903e-11 -1.45971242e-09 -5.02515452e-10] [ 1.29163638e-09 -6.82244999e-10 5.02515452e-10] [-5.49766903e-11 1.45971242e-09 5.02515452e-10] [-1.23665969e-09 -7.77467420e-10 5.02515452e-10] [-1.23665969e-09 7.77467420e-10 -5.02515452e-10] [ 1.29163638e-09 6.82244999e-10 -5.02515452e-10] [-5.49766903e-11 -1.45971242e-09 -5.02515452e-10]] stress = [ 3.35788058e-11 3.35788058e-11 4.33013927e-11 -5.22043992e-28 -2.61774070e-27 6.39954742e-27] energy per atom = -6.842799275245084 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0