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 18:06:47 -709.281671 3.3949 BFGS: 1 18:06:47 -714.163990 1.5082 BFGS: 2 18:06:47 -715.539919 1.4686 BFGS: 3 18:06:47 -716.137611 1.6534 BFGS: 4 18:06:47 -716.611874 1.7199 BFGS: 5 18:06:47 -716.914429 1.7186 BFGS: 6 18:06:47 -717.128798 1.6929 BFGS: 7 18:06:47 -717.306212 1.6590 BFGS: 8 18:06:47 -717.465893 1.6218 BFGS: 9 18:06:47 -717.614389 1.5834 BFGS: 10 18:06:47 -717.753892 1.5448 BFGS: 11 18:06:47 -717.885172 1.5067 BFGS: 12 18:06:47 -718.008673 1.4699 BFGS: 13 18:06:47 -718.124923 1.4347 BFGS: 14 18:06:47 -718.234646 1.4018 BFGS: 15 18:06:47 -718.338650 1.3709 BFGS: 16 18:06:48 -718.437904 1.3422 BFGS: 17 18:06:48 -718.533356 1.3155 BFGS: 18 18:06:48 -718.625873 1.2909 BFGS: 19 18:06:48 -718.716205 1.2681 BFGS: 20 18:06:48 -718.804971 1.2471 BFGS: 21 18:06:48 -718.892672 1.2277 BFGS: 22 18:06:48 -718.979687 1.2098 BFGS: 23 18:06:48 -719.066266 1.1933 BFGS: 24 18:06:48 -719.152644 1.1779 BFGS: 25 18:06:48 -719.238993 1.1636 BFGS: 26 18:06:48 -719.325435 1.1502 BFGS: 27 18:06:48 -719.412059 1.1378 BFGS: 28 18:06:48 -719.498922 1.1261 BFGS: 29 18:06:48 -719.586060 1.1151 BFGS: 30 18:06:48 -719.673497 1.1048 BFGS: 31 18:06:48 -719.761242 1.0951 BFGS: 32 18:06:48 -719.849296 1.0859 BFGS: 33 18:06:48 -719.937655 1.0772 BFGS: 34 18:06:48 -720.026309 1.0690 BFGS: 35 18:06:48 -720.115245 1.0613 BFGS: 36 18:06:48 -720.204449 1.0539 BFGS: 37 18:06:48 -720.293903 1.0469 BFGS: 38 18:06:48 -720.383591 1.0402 BFGS: 39 18:06:48 -720.473495 1.0339 BFGS: 40 18:06:48 -720.563594 1.0278 BFGS: 41 18:06:48 -720.653872 1.0220 BFGS: 42 18:06:48 -720.744308 1.0165 BFGS: 43 18:06:48 -720.834886 1.0113 BFGS: 44 18:06:48 -720.925595 1.0067 BFGS: 45 18:06:48 -721.016405 1.0022 BFGS: 46 18:06:48 -721.107300 0.9979 BFGS: 47 18:06:48 -721.198266 0.9938 BFGS: 48 18:06:48 -721.289287 0.9899 BFGS: 49 18:06:48 -721.380346 0.9862 BFGS: 50 18:06:49 -721.471430 0.9826 BFGS: 51 18:06:49 -721.562522 0.9791 BFGS: 52 18:06:49 -721.653609 0.9759 BFGS: 53 18:06:49 -721.744684 0.9730 BFGS: 54 18:06:49 -721.835713 0.9703 BFGS: 55 18:06:49 -721.926687 0.9677 BFGS: 56 18:06:49 -722.017596 0.9652 BFGS: 57 18:06:49 -722.108427 0.9628 BFGS: 58 18:06:49 -722.199171 0.9605 BFGS: 59 18:06:49 -722.289819 0.9583 BFGS: 60 18:06:49 -722.380370 0.9564 BFGS: 61 18:06:49 -722.470805 0.9545 BFGS: 62 18:06:49 -722.561120 0.9528 BFGS: 63 18:06:49 -722.651308 0.9510 BFGS: 64 18:06:49 -722.741363 0.9494 BFGS: 65 18:06:49 -722.831275 0.9478 BFGS: 66 18:06:49 -722.921038 0.9463 BFGS: 67 18:06:49 -723.010640 0.9446 BFGS: 68 18:06:49 -723.100037 0.9427 BFGS: 69 18:06:49 -723.189213 0.9408 BFGS: 70 18:06:49 -723.278165 0.9389 BFGS: 71 18:06:49 -723.366888 0.9371 BFGS: 72 18:06:49 -723.455378 0.9353 BFGS: 73 18:06:49 -723.543628 0.9336 BFGS: 74 18:06:49 -723.631632 0.9319 BFGS: 75 18:06:49 -723.719385 0.9302 BFGS: 76 18:06:49 -723.806881 0.9285 BFGS: 77 18:06:49 -723.894112 0.9269 BFGS: 78 18:06:49 -723.981074 0.9253 BFGS: 79 18:06:49 -724.067761 0.9237 BFGS: 80 18:06:49 -724.154166 0.9222 BFGS: 81 18:06:49 -724.240285 0.9206 BFGS: 82 18:06:49 -724.326111 0.9191 BFGS: 83 18:06:50 -724.411639 0.9176 BFGS: 84 18:06:50 -724.496864 0.9161 BFGS: 85 18:06:50 -724.581782 0.9146 BFGS: 86 18:06:50 -724.666387 0.9131 BFGS: 87 18:06:50 -724.750675 0.9117 BFGS: 88 18:06:50 -724.834641 0.9102 BFGS: 89 18:06:50 -724.918281 0.9087 BFGS: 90 18:06:50 -725.001592 0.9073 BFGS: 91 18:06:50 -725.084568 0.9058 BFGS: 92 18:06:50 -725.167207 0.9044 BFGS: 93 18:06:50 -725.249505 0.9029 BFGS: 94 18:06:50 -725.331458 0.9015 BFGS: 95 18:06:50 -725.413063 0.9000 BFGS: 96 18:06:50 -725.494316 0.8986 BFGS: 97 18:06:50 -725.575216 0.8971 BFGS: 98 18:06:50 -725.655758 0.8956 BFGS: 99 18:06:50 -725.735940 0.8942 BFGS: 100 18:06:50 -725.815759 0.8927 BFGS: 101 18:06:50 -725.895213 0.8912 BFGS: 102 18:06:50 -725.974300 0.8897 BFGS: 103 18:06:50 -726.053016 0.8882 BFGS: 104 18:06:50 -726.131361 0.8867 BFGS: 105 18:06:50 -726.209331 0.8852 BFGS: 106 18:06:50 -726.286924 0.8837 BFGS: 107 18:06:50 -726.364140 0.8821 BFGS: 108 18:06:50 -726.440975 0.8806 BFGS: 109 18:06:50 -726.517429 0.8790 BFGS: 110 18:06:50 -726.593498 0.8774 BFGS: 111 18:06:50 -726.669183 0.8759 BFGS: 112 18:06:50 -726.744481 0.8743 BFGS: 113 18:06:51 -726.819391 0.8726 BFGS: 114 18:06:51 -726.893912 0.8710 BFGS: 115 18:06:51 -726.968042 0.8694 BFGS: 116 18:06:51 -727.041780 0.8677 BFGS: 117 18:06:51 -727.115125 0.8661 BFGS: 118 18:06:51 -727.188076 0.8644 BFGS: 119 18:06:51 -727.260632 0.8627 BFGS: 120 18:06:51 -727.332791 0.8610 BFGS: 121 18:06:51 -727.404553 0.8592 BFGS: 122 18:06:51 -727.475917 0.8575 BFGS: 123 18:06:51 -727.546883 0.8557 BFGS: 124 18:06:51 -727.617448 0.8540 BFGS: 125 18:06:51 -727.687614 0.8522 BFGS: 126 18:06:51 -727.757378 0.8503 BFGS: 127 18:06:51 -727.826740 0.8485 BFGS: 128 18:06:51 -727.895699 0.8465 BFGS: 129 18:06:51 -727.964240 0.8441 BFGS: 130 18:06:51 -728.032409 0.8416 BFGS: 131 18:06:51 -728.100191 0.8392 BFGS: 132 18:06:51 -728.167575 0.8367 BFGS: 133 18:06:51 -728.234552 0.8342 BFGS: 134 18:06:51 -728.301116 0.8317 BFGS: 135 18:06:51 -728.367261 0.8291 BFGS: 136 18:06:51 -728.432983 0.8266 BFGS: 137 18:06:51 -728.498278 0.8239 BFGS: 138 18:06:51 -728.563142 0.8213 BFGS: 139 18:06:51 -728.627573 0.8187 BFGS: 140 18:06:51 -728.691570 0.8161 BFGS: 141 18:06:52 -728.755183 0.8149 BFGS: 142 18:06:52 -728.818228 0.8144 BFGS: 143 18:06:52 -728.880761 0.8141 BFGS: 144 18:06:52 -728.942811 0.8137 BFGS: 145 18:06:52 -729.004400 0.8134 BFGS: 146 18:06:52 -729.065544 0.8131 BFGS: 147 18:06:52 -729.126258 0.8128 BFGS: 148 18:06:52 -729.186554 0.8124 BFGS: 149 18:06:52 -729.246441 0.8120 BFGS: 150 18:06:52 -729.305928 0.8116 BFGS: 151 18:06:52 -729.365021 0.8112 BFGS: 152 18:06:52 -729.423728 0.8107 BFGS: 153 18:06:52 -729.482053 0.8102 BFGS: 154 18:06:52 -729.540002 0.8097 BFGS: 155 18:06:52 -729.597578 0.8092 BFGS: 156 18:06:52 -729.654786 0.8086 BFGS: 157 18:06:52 -729.711630 0.8080 BFGS: 158 18:06:52 -729.768111 0.8073 BFGS: 159 18:06:52 -729.824234 0.8066 BFGS: 160 18:06:52 -729.880001 0.8059 BFGS: 161 18:06:52 -729.935414 0.8052 BFGS: 162 18:06:52 -729.990476 0.8044 BFGS: 163 18:06:52 -730.045190 0.8036 BFGS: 164 18:06:52 -730.099556 0.8027 BFGS: 165 18:06:52 -730.153578 0.8019 BFGS: 166 18:06:52 -730.207257 0.8009 BFGS: 167 18:06:52 -730.260596 0.8000 BFGS: 168 18:06:52 -730.313595 0.7990 BFGS: 169 18:06:53 -730.366256 0.7980 BFGS: 170 18:06:53 -730.418582 0.7970 BFGS: 171 18:06:53 -730.470573 0.7959 BFGS: 172 18:06:53 -730.522232 0.7948 BFGS: 173 18:06:53 -730.573560 0.7937 BFGS: 174 18:06:53 -730.624558 0.7925 BFGS: 175 18:06:53 -730.675227 0.7913 BFGS: 176 18:06:53 -730.725570 0.7901 BFGS: 177 18:06:53 -730.775587 0.7889 BFGS: 178 18:06:53 -730.825280 0.7876 BFGS: 179 18:06:53 -730.874619 0.7856 BFGS: 180 18:06:53 -730.923674 0.7832 BFGS: 181 18:06:53 -730.972449 0.7806 BFGS: 182 18:06:53 -731.020922 0.7778 BFGS: 183 18:06:53 -731.069079 0.7750 BFGS: 184 18:06:53 -731.116909 0.7722 BFGS: 185 18:06:53 -731.164396 0.7691 BFGS: 186 18:06:53 -731.211519 0.7657 BFGS: 187 18:06:53 -731.258281 0.7622 BFGS: 188 18:06:53 -731.304677 0.7586 BFGS: 189 18:06:53 -731.350698 0.7549 BFGS: 190 18:06:53 -731.396340 0.7512 BFGS: 191 18:06:53 -731.441597 0.7475 BFGS: 192 18:06:53 -731.486468 0.7438 BFGS: 193 18:06:53 -731.530949 0.7401 BFGS: 194 18:06:53 -731.575039 0.7363 BFGS: 195 18:06:53 -731.618736 0.7325 BFGS: 196 18:06:54 -731.662040 0.7287 BFGS: 197 18:06:54 -731.704950 0.7249 BFGS: 198 18:06:54 -731.747466 0.7210 BFGS: 199 18:06:54 -731.789587 0.7171 BFGS: 200 18:06:54 -731.831315 0.7133 BFGS: 201 18:06:54 -731.872650 0.7094 BFGS: 202 18:06:54 -731.913591 0.7054 BFGS: 203 18:06:54 -731.954141 0.7015 BFGS: 204 18:06:54 -731.994300 0.6976 BFGS: 205 18:06:54 -732.034069 0.6936 BFGS: 206 18:06:54 -732.073449 0.6897 BFGS: 207 18:06:54 -732.112441 0.6857 BFGS: 208 18:06:54 -732.151048 0.6817 BFGS: 209 18:06:54 -732.189269 0.6777 BFGS: 210 18:06:54 -732.227108 0.6737 BFGS: 211 18:06:54 -732.264564 0.6696 BFGS: 212 18:06:54 -732.301641 0.6656 BFGS: 213 18:06:54 -732.338339 0.6615 BFGS: 214 18:06:54 -732.374660 0.6575 BFGS: 215 18:06:54 -732.410607 0.6534 BFGS: 216 18:06:54 -732.446181 0.6493 BFGS: 217 18:06:54 -732.481384 0.6452 BFGS: 218 18:06:54 -732.516218 0.6411 BFGS: 219 18:06:54 -732.550685 0.6370 BFGS: 220 18:06:54 -732.584788 0.6329 BFGS: 221 18:06:54 -732.618528 0.6288 BFGS: 222 18:06:54 -732.651908 0.6246 BFGS: 223 18:06:54 -732.684929 0.6205 BFGS: 224 18:06:54 -732.717596 0.6163 BFGS: 225 18:06:54 -732.749909 0.6121 BFGS: 226 18:06:55 -732.781871 0.6080 BFGS: 227 18:06:55 -732.813486 0.6038 BFGS: 228 18:06:55 -732.844755 0.5996 BFGS: 229 18:06:55 -732.875681 0.5954 BFGS: 230 18:06:55 -732.906268 0.5912 BFGS: 231 18:06:55 -732.936517 0.5870 BFGS: 232 18:06:55 -732.966431 0.5827 BFGS: 233 18:06:55 -732.996015 0.5785 BFGS: 234 18:06:55 -733.025270 0.5743 BFGS: 235 18:06:55 -733.054200 0.5700 BFGS: 236 18:06:55 -733.082807 0.5658 BFGS: 237 18:06:55 -733.111096 0.5615 BFGS: 238 18:06:55 -733.139069 0.5573 BFGS: 239 18:06:55 -733.166729 0.5530 BFGS: 240 18:06:55 -733.194081 0.5488 BFGS: 241 18:06:55 -733.221128 0.5445 BFGS: 242 18:06:55 -733.247872 0.5402 BFGS: 243 18:06:55 -733.274319 0.5359 BFGS: 244 18:06:55 -733.300471 0.5317 BFGS: 245 18:06:55 -733.326332 0.5274 BFGS: 246 18:06:55 -733.351907 0.5231 BFGS: 247 18:06:55 -733.377198 0.5188 BFGS: 248 18:06:55 -733.402211 0.5145 BFGS: 249 18:06:55 -733.426950 0.5102 BFGS: 250 18:06:55 -733.451417 0.5059 BFGS: 251 18:06:55 -733.475619 0.5016 BFGS: 252 18:06:55 -733.499559 0.4974 BFGS: 253 18:06:55 -733.523241 0.4931 BFGS: 254 18:06:55 -733.546670 0.4888 BFGS: 255 18:06:55 -733.569851 0.4845 BFGS: 256 18:06:55 -733.592788 0.4802 BFGS: 257 18:06:56 -733.615487 0.4759 BFGS: 258 18:06:56 -733.637951 0.4716 BFGS: 259 18:06:56 -733.660187 0.4673 BFGS: 260 18:06:56 -733.682198 0.4630 BFGS: 261 18:06:56 -733.703990 0.4587 BFGS: 262 18:06:56 -733.725569 0.4545 BFGS: 263 18:06:56 -733.746939 0.4519 BFGS: 264 18:06:56 -733.768106 0.4552 BFGS: 265 18:06:56 -733.789075 0.4584 BFGS: 266 18:06:56 -733.809852 0.4616 BFGS: 267 18:06:56 -733.830442 0.4647 BFGS: 268 18:06:56 -733.850852 0.4678 BFGS: 269 18:06:56 -733.871086 0.4709 BFGS: 270 18:06:56 -733.891151 0.4739 BFGS: 271 18:06:56 -733.911053 0.4769 BFGS: 272 18:06:56 -733.930797 0.4798 BFGS: 273 18:06:56 -733.950390 0.4827 BFGS: 274 18:06:56 -733.969837 0.4856 BFGS: 275 18:06:56 -733.989146 0.4884 BFGS: 276 18:06:56 -734.008322 0.4912 BFGS: 277 18:06:56 -734.027371 0.4940 BFGS: 278 18:06:56 -734.046301 0.4967 BFGS: 279 18:06:56 -734.065117 0.4993 BFGS: 280 18:06:56 -734.083825 0.5019 BFGS: 281 18:06:56 -734.102433 0.5045 BFGS: 282 18:06:56 -734.120947 0.5070 BFGS: 283 18:06:56 -734.139373 0.5095 BFGS: 284 18:06:56 -734.157719 0.5119 BFGS: 285 18:06:56 -734.175990 0.5143 BFGS: 286 18:06:56 -734.194194 0.5167 BFGS: 287 18:06:57 -734.212337 0.5190 BFGS: 288 18:06:57 -734.230426 0.5212 BFGS: 289 18:06:57 -734.248467 0.5234 BFGS: 290 18:06:57 -734.266468 0.5256 BFGS: 291 18:06:57 -734.284435 0.5277 BFGS: 292 18:06:57 -734.302375 0.5297 BFGS: 293 18:06:57 -734.320294 0.5317 BFGS: 294 18:06:57 -734.338200 0.5337 BFGS: 295 18:06:57 -734.356097 0.5356 BFGS: 296 18:06:57 -734.373995 0.5374 BFGS: 297 18:06:57 -734.391898 0.5392 BFGS: 298 18:06:57 -734.409813 0.5410 BFGS: 299 18:06:57 -734.427747 0.5427 BFGS: 300 18:06:57 -734.445706 0.5443 BFGS: 301 18:06:57 -734.463696 0.5459 BFGS: 302 18:06:57 -734.481724 0.5475 BFGS: 303 18:06:57 -734.499796 0.5490 BFGS: 304 18:06:57 -734.517917 0.5504 BFGS: 305 18:06:57 -734.536094 0.5518 BFGS: 306 18:06:57 -734.554332 0.5531 BFGS: 307 18:06:57 -734.572638 0.5544 BFGS: 308 18:06:57 -734.591017 0.5556 BFGS: 309 18:06:57 -734.609473 0.5567 BFGS: 310 18:06:57 -734.627990 0.5579 BFGS: 311 18:06:57 -734.646642 0.5589 BFGS: 312 18:06:57 -734.665425 0.5599 BFGS: 313 18:06:57 -734.684344 0.5608 BFGS: 314 18:06:57 -734.703404 0.5616 BFGS: 315 18:06:57 -734.722610 0.5623 BFGS: 316 18:06:57 -734.741966 0.5630 BFGS: 317 18:06:58 -734.761478 0.5636 BFGS: 318 18:06:58 -734.781151 0.5641 BFGS: 319 18:06:58 -734.800990 0.5645 BFGS: 320 18:06:58 -734.820998 0.5649 BFGS: 321 18:06:58 -734.841182 0.5651 BFGS: 322 18:06:58 -734.861545 0.5653 BFGS: 323 18:06:58 -734.882088 0.5653 BFGS: 324 18:06:58 -734.902805 0.5652 BFGS: 325 18:06:58 -734.923702 0.5651 BFGS: 326 18:06:58 -734.944786 0.5649 BFGS: 327 18:06:58 -734.966061 0.5646 BFGS: 328 18:06:58 -734.987531 0.5643 BFGS: 329 18:06:58 -735.009201 0.5638 BFGS: 330 18:06:58 -735.031075 0.5633 BFGS: 331 18:06:58 -735.053156 0.5627 BFGS: 332 18:06:58 -735.075448 0.5621 BFGS: 333 18:06:58 -735.097954 0.5613 BFGS: 334 18:06:58 -735.120677 0.5605 BFGS: 335 18:06:58 -735.143619 0.5596 BFGS: 336 18:06:58 -735.166784 0.5586 BFGS: 337 18:06:58 -735.190172 0.5576 BFGS: 338 18:06:58 -735.213786 0.5564 BFGS: 339 18:06:58 -735.237627 0.5552 BFGS: 340 18:06:58 -735.261697 0.5539 BFGS: 341 18:06:58 -735.285998 0.5526 BFGS: 342 18:06:58 -735.310529 0.5511 BFGS: 343 18:06:58 -735.335291 0.5496 BFGS: 344 18:06:58 -735.360286 0.5480 BFGS: 345 18:06:58 -735.385513 0.5463 BFGS: 346 18:06:58 -735.410972 0.5445 BFGS: 347 18:06:58 -735.436664 0.5426 BFGS: 348 18:06:59 -735.462587 0.5407 BFGS: 349 18:06:59 -735.488741 0.5387 BFGS: 350 18:06:59 -735.515125 0.5365 BFGS: 351 18:06:59 -735.541739 0.5344 BFGS: 352 18:06:59 -735.568580 0.5321 BFGS: 353 18:06:59 -735.595648 0.5297 BFGS: 354 18:06:59 -735.622940 0.5273 BFGS: 355 18:06:59 -735.650455 0.5248 BFGS: 356 18:06:59 -735.678190 0.5222 BFGS: 357 18:06:59 -735.706144 0.5195 BFGS: 358 18:06:59 -735.734314 0.5167 BFGS: 359 18:06:59 -735.762696 0.5139 BFGS: 360 18:06:59 -735.791289 0.5109 BFGS: 361 18:06:59 -735.820088 0.5079 BFGS: 362 18:06:59 -735.849092 0.5048 BFGS: 363 18:06:59 -735.878295 0.5016 BFGS: 364 18:06:59 -735.907695 0.4984 BFGS: 365 18:06:59 -735.937288 0.4950 BFGS: 366 18:06:59 -735.967069 0.4916 BFGS: 367 18:06:59 -735.997034 0.4881 BFGS: 368 18:06:59 -736.027180 0.4845 BFGS: 369 18:06:59 -736.057500 0.4808 BFGS: 370 18:06:59 -736.087991 0.4770 BFGS: 371 18:06:59 -736.118648 0.4732 BFGS: 372 18:06:59 -736.149465 0.4693 BFGS: 373 18:06:59 -736.180437 0.4653 BFGS: 374 18:06:59 -736.211559 0.4612 BFGS: 375 18:06:59 -736.242825 0.4570 BFGS: 376 18:06:59 -736.274230 0.4528 BFGS: 377 18:06:59 -736.305767 0.4484 BFGS: 378 18:07:00 -736.337431 0.4440 BFGS: 379 18:07:00 -736.369216 0.4395 BFGS: 380 18:07:00 -736.401114 0.4349 BFGS: 381 18:07:00 -736.433121 0.4303 BFGS: 382 18:07:00 -736.465229 0.4255 BFGS: 383 18:07:00 -736.497432 0.4207 BFGS: 384 18:07:00 -736.529723 0.4158 BFGS: 385 18:07:00 -736.562096 0.4108 BFGS: 386 18:07:00 -736.594543 0.4057 BFGS: 387 18:07:00 -736.627058 0.4006 BFGS: 388 18:07:00 -736.659633 0.3954 BFGS: 389 18:07:00 -736.692262 0.3901 BFGS: 390 18:07:00 -736.724937 0.3847 BFGS: 391 18:07:00 -736.757652 0.3793 BFGS: 392 18:07:00 -736.790399 0.3737 BFGS: 393 18:07:00 -736.823170 0.3681 BFGS: 394 18:07:00 -736.855849 0.3625 BFGS: 395 18:07:00 -736.888248 0.3568 BFGS: 396 18:07:00 -736.920372 0.3511 BFGS: 397 18:07:00 -736.952226 0.3453 BFGS: 398 18:07:00 -736.983816 0.3396 BFGS: 399 18:07:00 -737.015147 0.3338 BFGS: 400 18:07:00 -737.046222 0.3280 BFGS: 401 18:07:00 -737.077048 0.3222 BFGS: 402 18:07:00 -737.107628 0.3164 BFGS: 403 18:07:00 -737.137967 0.3105 BFGS: 404 18:07:00 -737.168070 0.3046 BFGS: 405 18:07:00 -737.197966 0.2993 BFGS: 406 18:07:00 -737.227630 0.2942 BFGS: 407 18:07:00 -737.257055 0.2891 BFGS: 408 18:07:01 -737.286249 0.2840 BFGS: 409 18:07:01 -737.315218 0.2790 BFGS: 410 18:07:01 -737.343968 0.2739 BFGS: 411 18:07:01 -737.372501 0.2689 BFGS: 412 18:07:01 -737.400821 0.2638 BFGS: 413 18:07:01 -737.428932 0.2587 BFGS: 414 18:07:01 -737.456834 0.2537 BFGS: 415 18:07:01 -737.484532 0.2542 BFGS: 416 18:07:01 -737.512027 0.2547 BFGS: 417 18:07:01 -737.539322 0.2551 BFGS: 418 18:07:01 -737.566418 0.2554 BFGS: 419 18:07:01 -737.593319 0.2556 BFGS: 420 18:07:01 -737.620026 0.2558 BFGS: 421 18:07:01 -737.646541 0.2560 BFGS: 422 18:07:01 -737.672866 0.2561 BFGS: 423 18:07:01 -737.699002 0.2561 BFGS: 424 18:07:01 -737.724952 0.2561 BFGS: 425 18:07:01 -737.750717 0.2560 BFGS: 426 18:07:01 -737.776300 0.2559 BFGS: 427 18:07:01 -737.801701 0.2558 BFGS: 428 18:07:01 -737.826923 0.2555 BFGS: 429 18:07:01 -737.851966 0.2553 BFGS: 430 18:07:01 -737.876834 0.2549 BFGS: 431 18:07:01 -737.901526 0.2546 BFGS: 432 18:07:01 -737.926046 0.2541 BFGS: 433 18:07:01 -737.950394 0.2537 BFGS: 434 18:07:01 -737.974571 0.2532 BFGS: 435 18:07:01 -737.998580 0.2526 BFGS: 436 18:07:01 -738.022422 0.2520 BFGS: 437 18:07:02 -738.046097 0.2513 BFGS: 438 18:07:02 -738.069608 0.2505 BFGS: 439 18:07:02 -738.092956 0.2498 BFGS: 440 18:07:02 -738.116141 0.2489 BFGS: 441 18:07:02 -738.139165 0.2480 BFGS: 442 18:07:02 -738.162029 0.2471 BFGS: 443 18:07:02 -738.184735 0.2460 BFGS: 444 18:07:02 -738.207282 0.2450 BFGS: 445 18:07:02 -738.229672 0.2438 BFGS: 446 18:07:02 -738.251905 0.2426 BFGS: 447 18:07:02 -738.273982 0.2414 BFGS: 448 18:07:02 -738.295904 0.2400 BFGS: 449 18:07:02 -738.317670 0.2386 BFGS: 450 18:07:02 -738.339280 0.2372 BFGS: 451 18:07:02 -738.360736 0.2356 BFGS: 452 18:07:02 -738.382036 0.2340 BFGS: 453 18:07:02 -738.403179 0.2323 BFGS: 454 18:07:02 -738.424166 0.2305 BFGS: 455 18:07:02 -738.444994 0.2286 BFGS: 456 18:07:02 -738.465663 0.2266 BFGS: 457 18:07:02 -738.486171 0.2246 BFGS: 458 18:07:02 -738.506516 0.2224 BFGS: 459 18:07:02 -738.526695 0.2202 BFGS: 460 18:07:02 -738.546705 0.2178 BFGS: 461 18:07:02 -738.566543 0.2153 BFGS: 462 18:07:02 -738.586205 0.2127 BFGS: 463 18:07:02 -738.605687 0.2099 BFGS: 464 18:07:02 -738.624982 0.2071 BFGS: 465 18:07:02 -738.644086 0.2040 BFGS: 466 18:07:03 -738.662991 0.2009 BFGS: 467 18:07:03 -738.681689 0.1975 BFGS: 468 18:07:03 -738.700171 0.1940 BFGS: 469 18:07:03 -738.718429 0.1903 BFGS: 470 18:07:03 -738.736449 0.1864 BFGS: 471 18:07:03 -738.754221 0.1823 BFGS: 472 18:07:03 -738.771729 0.1779 BFGS: 473 18:07:03 -738.788958 0.1733 BFGS: 474 18:07:03 -738.805889 0.1684 BFGS: 475 18:07:03 -738.822502 0.1632 BFGS: 476 18:07:03 -738.838773 0.1576 BFGS: 477 18:07:03 -738.854676 0.1517 BFGS: 478 18:07:03 -738.870181 0.1453 BFGS: 479 18:07:03 -738.885252 0.1384 BFGS: 480 18:07:03 -738.899849 0.1309 BFGS: 481 18:07:03 -738.913924 0.1226 BFGS: 482 18:07:03 -738.927422 0.1135 BFGS: 483 18:07:03 -738.940275 0.1032 BFGS: 484 18:07:03 -738.952401 0.0913 BFGS: 485 18:07:03 -738.963241 0.0777 BFGS: 486 18:07:03 -738.972517 0.0742 BFGS: 487 18:07:03 -738.980392 0.0710 BFGS: 488 18:07:03 -738.986075 0.0648 BFGS: 489 18:07:03 -738.992501 0.0559 BFGS: 490 18:07:03 -738.997386 0.0490 BFGS: 491 18:07:03 -739.001763 0.0428 BFGS: 492 18:07:03 -739.005732 0.0371 BFGS: 493 18:07:03 -739.009285 0.0320 BFGS: 494 18:07:03 -739.012400 0.0301 BFGS: 495 18:07:04 -739.015063 0.0311 BFGS: 496 18:07:04 -739.017265 0.0315 BFGS: 497 18:07:04 -739.019004 0.0314 BFGS: 498 18:07:04 -739.020283 0.0304 BFGS: 499 18:07:04 -739.021111 0.0282 BFGS: 500 18:07:04 -739.021523 0.0239 BFGS: 501 18:07:04 -739.021664 0.0207 BFGS: 502 18:07:04 -739.022118 0.0059 BFGS: 503 18:07:04 -739.022254 0.0022 BFGS: 504 18:07:04 -739.022286 0.0026 BFGS: 505 18:07:04 -739.022292 0.0027 BFGS: 506 18:07:04 -739.022300 0.0025 BFGS: 507 18:07:04 -739.022308 0.0019 BFGS: 508 18:07:04 -739.022313 0.0015 BFGS: 509 18:07:04 -739.022316 0.0014 BFGS: 510 18:07:04 -739.022317 0.0011 BFGS: 511 18:07:04 -739.022319 0.0006 BFGS: 512 18:07:04 -739.022321 0.0002 BFGS: 513 18:07:04 -739.022322 0.0002 BFGS: 514 18:07:04 -739.022322 0.0000 BFGS: 515 18:07:04 -739.022322 0.0000 BFGS: 516 18:07:04 -739.022322 0.0000 BFGS: 517 18:07:04 -739.022322 0.0000 BFGS: 518 18:07:04 -739.022322 0.0000 BFGS: 519 18:07:04 -739.022322 0.0000 BFGS: 520 18:07:04 -739.022322 0.0000 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