element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC48_68_cegh_i Parameter names: ['a', 'b/a', 'c/a', 'x2', 'z3', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.8695', '1.0720249', '1.4377025', '0.71230122', '0.13608551', '0.87332086', '0.69524043', '0.81421574', '0.12862622'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0. 0.25 ] [0.21230122 0. 0. ] [0. 0. 0.61391449] [0.25 0.25 0.62332086] [0.69524043 0.06421574 0.87862622]] spacegroup = 68 cell = [[7.8695, 0, 0], [0, 8.4363, 0], [0, 0, 11.314]] ========================================= Step Time Energy fmax BFGS: 0 17:46:46 -209.823652 23.5932 BFGS: 1 17:46:46 -225.480827 23.8297 BFGS: 2 17:46:46 -237.870221 20.4192 BFGS: 3 17:46:47 -251.275302 21.1974 BFGS: 4 17:46:47 -262.440763 19.4142 BFGS: 5 17:46:47 -272.822286 17.6331 BFGS: 6 17:46:48 -282.736241 16.2192 BFGS: 7 17:46:48 -291.808566 14.5912 BFGS: 8 17:46:48 -300.168101 12.9132 BFGS: 9 17:46:48 -307.737598 11.1677 BFGS: 10 17:46:48 -314.447099 9.3981 BFGS: 11 17:46:48 -320.234960 7.6588 BFGS: 12 17:46:48 -324.412399 6.2700 BFGS: 13 17:46:48 -327.451774 5.2106 BFGS: 14 17:46:49 -329.776198 4.4098 BFGS: 15 17:46:49 -331.652905 3.9113 BFGS: 16 17:46:49 -333.255228 4.2638 BFGS: 17 17:46:50 -334.694368 4.5365 BFGS: 18 17:46:51 -336.045022 4.7485 BFGS: 19 17:46:52 -337.361211 4.9113 BFGS: 20 17:46:52 -338.679943 5.0326 BFGS: 21 17:46:52 -339.920965 5.1154 BFGS: 22 17:46:53 -341.109715 5.1281 BFGS: 23 17:46:54 -342.355211 5.1231 BFGS: 24 17:46:54 -343.697210 5.4685 BFGS: 25 17:46:54 -345.132371 5.8473 BFGS: 26 17:46:55 -346.622655 6.1904 BFGS: 27 17:46:56 -348.054843 6.4440 BFGS: 28 17:46:57 -349.319068 6.5794 BFGS: 29 17:46:57 -350.390758 6.6059 BFGS: 30 17:46:58 -351.259613 6.5422 BFGS: 31 17:46:59 -351.974077 6.4259 BFGS: 32 17:46:59 -352.604604 6.2904 BFGS: 33 17:46:59 -353.202633 6.1542 BFGS: 34 17:47:00 -353.795453 6.0242 BFGS: 35 17:47:01 -354.394904 5.9011 BFGS: 36 17:47:01 -355.006612 5.7933 BFGS: 37 17:47:02 -355.630323 5.7910 BFGS: 38 17:47:02 -356.268316 6.1969 BFGS: 39 17:47:02 -356.921762 6.5634 BFGS: 40 17:47:03 -357.590220 6.9180 BFGS: 41 17:47:03 -358.262496 7.2857 BFGS: 42 17:47:04 -358.945754 7.6642 BFGS: 43 17:47:04 -359.647384 8.0492 BFGS: 44 17:47:05 -360.379522 8.4448 BFGS: 45 17:47:05 -361.152812 8.8340 BFGS: 46 17:47:06 -361.987794 9.2350 BFGS: 47 17:47:07 -362.908883 9.6281 BFGS: 48 17:47:08 -363.954132 10.0259 BFGS: 49 17:47:08 -365.179351 10.4255 BFGS: 50 17:47:09 -366.675125 10.8444 BFGS: 51 17:47:10 -368.592788 11.2988 BFGS: 52 17:47:10 -371.177032 11.8662 BFGS: 53 17:47:11 -374.709336 12.6413 BFGS: 54 17:47:13 -378.424295 13.6259 BFGS: 55 17:47:14 -379.885807 14.8658 BFGS: 56 17:47:14 -380.793195 14.7615 BFGS: 57 17:47:15 -381.486706 13.0778 BFGS: 58 17:47:16 -382.147942 12.2878 BFGS: 59 17:47:16 -382.805027 11.5276 BFGS: 60 17:47:17 -383.451755 11.0401 BFGS: 61 17:47:17 -384.092653 10.5842 BFGS: 62 17:47:18 -384.724984 10.2340 BFGS: 63 17:47:18 -385.348048 9.9058 BFGS: 64 17:47:19 -385.959837 9.6223 BFGS: 65 17:47:20 -386.559948 9.3518 BFGS: 66 17:47:20 -387.147180 9.0999 BFGS: 67 17:47:20 -387.720974 8.8534 BFGS: 68 17:47:21 -388.280549 8.6131 BFGS: 69 17:47:21 -388.825404 8.3731 BFGS: 70 17:47:22 -389.355003 8.1329 BFGS: 71 17:47:22 -389.868955 7.8899 BFGS: 72 17:47:22 -390.366893 7.6432 BFGS: 73 17:47:23 -390.848550 7.3917 BFGS: 74 17:47:23 -391.313715 7.1349 BFGS: 75 17:47:24 -391.762287 6.8721 BFGS: 76 17:47:24 -392.194354 6.6041 BFGS: 77 17:47:25 -392.609826 6.3295 BFGS: 78 17:47:25 -393.009132 6.0477 BFGS: 79 17:47:25 -393.392321 5.7599 BFGS: 80 17:47:26 -393.759912 5.4665 BFGS: 81 17:47:26 -394.112627 5.1664 BFGS: 82 17:47:27 -394.451314 4.8614 BFGS: 83 17:47:27 -394.777100 4.5512 BFGS: 84 17:47:28 -395.091666 4.2370 BFGS: 85 17:47:28 -395.396510 3.9191 BFGS: 86 17:47:29 -395.693365 3.5992 BFGS: 87 17:47:29 -395.984251 3.2784 BFGS: 88 17:47:30 -396.271449 2.9581 BFGS: 89 17:47:30 -396.556992 2.6393 BFGS: 90 17:47:30 -396.843179 2.3207 BFGS: 91 17:47:31 -397.132115 2.0081 BFGS: 92 17:47:31 -397.426379 1.7061 BFGS: 93 17:47:32 -397.725969 1.6531 BFGS: 94 17:47:32 -398.031973 1.6707 BFGS: 95 17:47:32 -398.344890 1.6957 BFGS: 96 17:47:33 -398.664837 1.7278 BFGS: 97 17:47:33 -398.991482 1.7922 BFGS: 98 17:47:34 -399.324203 2.0044 BFGS: 99 17:47:34 -399.662732 2.2365 BFGS: 100 17:47:34 -400.002747 2.4931 BFGS: 101 17:47:35 -400.342359 2.7591 BFGS: 102 17:47:36 -400.681096 3.0297 BFGS: 103 17:47:36 -401.018835 3.3125 BFGS: 104 17:47:36 -401.354672 3.5942 BFGS: 105 17:47:37 -401.688335 3.8758 BFGS: 106 17:47:37 -402.019545 4.1571 BFGS: 107 17:47:38 -402.348379 4.4363 BFGS: 108 17:47:38 -402.674845 4.7151 BFGS: 109 17:47:39 -402.998864 4.9925 BFGS: 110 17:47:39 -403.320623 5.2657 BFGS: 111 17:47:39 -403.639970 5.5358 BFGS: 112 17:47:40 -403.957082 5.8028 BFGS: 113 17:47:41 -404.272406 6.0659 BFGS: 114 17:47:41 -404.586496 6.3281 BFGS: 115 17:47:42 -404.898847 6.5851 BFGS: 116 17:47:42 -405.209552 6.8373 BFGS: 117 17:47:43 -405.518818 7.0855 BFGS: 118 17:47:43 -405.827370 7.3322 BFGS: 119 17:47:43 -406.134945 7.5720 BFGS: 120 17:47:44 -406.442157 7.8090 BFGS: 121 17:47:44 -406.748381 8.0415 BFGS: 122 17:47:45 -407.054149 8.2709 BFGS: 123 17:47:45 -407.359441 8.4920 BFGS: 124 17:47:46 -407.664609 8.7134 BFGS: 125 17:47:46 -407.969569 8.9300 BFGS: 126 17:47:46 -408.274989 9.1416 BFGS: 127 17:47:47 -408.579823 9.3579 BFGS: 128 17:47:47 -408.884547 9.5748 BFGS: 129 17:47:48 -409.189161 9.7895 BFGS: 130 17:47:48 -409.493863 10.0042 BFGS: 131 17:47:49 -409.798278 10.2133 BFGS: 132 17:47:49 -410.101570 10.4205 BFGS: 133 17:47:49 -410.404022 10.6245 BFGS: 134 17:47:49 -410.705328 10.8218 BFGS: 135 17:47:50 -411.005417 11.0145 BFGS: 136 17:47:50 -411.304028 11.1997 BFGS: 137 17:47:51 -411.601103 11.3791 BFGS: 138 17:47:51 -411.896436 11.5500 BFGS: 139 17:47:52 -412.190002 11.7136 BFGS: 140 17:47:52 -412.481670 11.8677 BFGS: 141 17:47:53 -412.771974 12.0136 BFGS: 142 17:47:53 -413.059964 12.1494 BFGS: 143 17:47:53 -413.346143 12.2745 BFGS: 144 17:47:54 -413.630615 12.3879 BFGS: 145 17:47:54 -413.913558 12.4894 BFGS: 146 17:47:55 -414.195217 12.5778 BFGS: 147 17:47:55 -414.475934 12.6525 BFGS: 148 17:47:55 -414.756146 12.7126 BFGS: 149 17:47:55 -415.036434 12.7571 BFGS: 150 17:47:55 -415.317787 12.7847 BFGS: 151 17:47:56 -415.600783 12.7974 BFGS: 152 17:47:56 -415.887042 12.7872 BFGS: 153 17:47:56 -416.178152 12.7587 BFGS: 154 17:47:57 -416.476580 12.7042 BFGS: 155 17:47:57 -416.759168 12.6330 BFGS: 156 17:47:58 -417.028165 12.5470 BFGS: 157 17:47:58 -417.287301 12.4537 BFGS: 158 17:47:59 -417.540140 12.3558 BFGS: 159 17:47:59 -417.790194 12.2589 BFGS: 160 17:47:59 -418.040346 12.1648 BFGS: 161 17:48:00 -418.293573 12.0765 BFGS: 162 17:48:00 -418.549728 11.9970 BFGS: 163 17:48:00 -418.811003 11.9227 BFGS: 164 17:48:01 -419.078141 11.8565 BFGS: 165 17:48:01 -419.351286 11.7966 BFGS: 166 17:48:02 -419.630634 11.7466 BFGS: 167 17:48:02 -419.915814 11.6993 BFGS: 168 17:48:03 -420.206668 11.6586 BFGS: 169 17:48:04 -420.502850 11.6232 BFGS: 170 17:48:04 -420.804149 11.5915 BFGS: 171 17:48:04 -421.109971 11.5671 BFGS: 172 17:48:05 -421.420263 11.5478 BFGS: 173 17:48:05 -421.734603 11.5320 BFGS: 174 17:48:06 -422.052739 11.5205 BFGS: 175 17:48:06 -422.374331 11.5122 BFGS: 176 17:48:07 -422.699140 11.5075 BFGS: 177 17:48:07 -423.026891 11.5058 BFGS: 178 17:48:08 -423.357375 11.5073 BFGS: 179 17:48:08 -423.690371 11.5114 BFGS: 180 17:48:09 -424.025706 11.5183 BFGS: 181 17:48:10 -424.363254 11.5305 BFGS: 182 17:48:10 -424.702356 11.5422 BFGS: 183 17:48:11 -425.043488 11.5548 BFGS: 184 17:48:11 -425.386142 11.5714 BFGS: 185 17:48:11 -425.731513 11.5905 BFGS: 186 17:48:12 -426.076875 11.6111 BFGS: 187 17:48:13 -426.424055 11.6338 BFGS: 188 17:48:13 -426.772834 11.6571 BFGS: 189 17:48:14 -427.123202 11.6822 BFGS: 190 17:48:14 -427.475025 11.7079 BFGS: 191 17:48:15 -427.828284 11.7351 BFGS: 192 17:48:15 -428.182894 11.7630 BFGS: 193 17:48:15 -428.538878 11.7925 BFGS: 194 17:48:16 -428.896090 11.8223 BFGS: 195 17:48:16 -429.254548 11.8532 BFGS: 196 17:48:17 -429.614193 11.8846 BFGS: 197 17:48:17 -429.975024 11.9170 BFGS: 198 17:48:18 -430.336999 11.9498 BFGS: 199 17:48:18 -430.700107 11.9834 BFGS: 200 17:48:18 -431.064314 12.0174 BFGS: 201 17:48:19 -431.429686 12.0510 BFGS: 202 17:48:19 -431.795849 12.0864 BFGS: 203 17:48:20 -432.163117 12.1224 BFGS: 204 17:48:20 -432.531409 12.1584 BFGS: 205 17:48:20 -432.900696 12.1948 BFGS: 206 17:48:21 -433.270914 12.2312 BFGS: 207 17:48:22 -433.642026 12.2680 BFGS: 208 17:48:22 -434.013974 12.3048 BFGS: 209 17:48:22 -434.386717 12.3418 BFGS: 210 17:48:23 -434.760367 12.3780 BFGS: 211 17:48:23 -435.134873 12.4174 BFGS: 212 17:48:24 -435.510425 12.4548 BFGS: 213 17:48:24 -435.887198 12.4955 BFGS: 214 17:48:24 -436.264950 12.5360 BFGS: 215 17:48:25 -436.643519 12.5769 BFGS: 216 17:48:25 -437.022707 12.6175 BFGS: 217 17:48:26 -437.402387 12.6581 BFGS: 218 17:48:26 -437.782449 12.6984 BFGS: 219 17:48:26 -438.162828 12.7385 BFGS: 220 17:48:27 -438.543467 12.7782 BFGS: 221 17:48:28 -438.924334 12.8177 BFGS: 222 17:48:28 -439.305397 12.8570 BFGS: 223 17:48:29 -439.686633 12.8959 BFGS: 224 17:48:29 -440.068017 12.9346 BFGS: 225 17:48:30 -440.449529 12.9730 BFGS: 226 17:48:30 -440.831146 13.0111 BFGS: 227 17:48:31 -441.212849 13.0489 BFGS: 228 17:48:31 -441.594613 13.0865 BFGS: 229 17:48:31 -441.976415 13.1236 BFGS: 230 17:48:32 -442.358231 13.1605 BFGS: 231 17:48:32 -442.740034 13.1970 BFGS: 232 17:48:33 -443.121797 13.2331 BFGS: 233 17:48:33 -443.503490 13.2689 BFGS: 234 17:48:34 -443.885083 13.3042 BFGS: 235 17:48:35 -444.266544 13.3391 BFGS: 236 17:48:35 -444.647837 13.3735 BFGS: 237 17:48:36 -445.028926 13.4074 BFGS: 238 17:48:36 -445.409774 13.4408 BFGS: 239 17:48:37 -445.790381 13.4726 BFGS: 240 17:48:37 -446.170397 13.5049 BFGS: 241 17:48:38 -446.550003 13.5369 BFGS: 242 17:48:38 -446.929378 13.5663 BFGS: 243 17:48:39 -447.307460 13.5975 BFGS: 244 17:48:39 -447.685103 13.6275 BFGS: 245 17:48:39 -448.062233 13.6566 BFGS: 246 17:48:40 -448.438747 13.6847 BFGS: 247 17:48:40 -448.814645 13.7103 BFGS: 248 17:48:41 -449.189565 13.7377 BFGS: 249 17:48:41 -449.563948 13.7648 BFGS: 250 17:48:41 -449.937613 13.7845 BFGS: 251 17:48:42 -450.309927 13.8104 BFGS: 252 17:48:43 -450.681476 13.8339 BFGS: 253 17:48:43 -451.052186 13.8565 BFGS: 254 17:48:43 -451.421866 13.8769 BFGS: 255 17:48:44 -451.790472 13.8963 BFGS: 256 17:48:44 -452.157862 13.9138 BFGS: 257 17:48:45 -452.523999 13.9302 BFGS: 258 17:48:46 -452.888772 13.9447 BFGS: 259 17:48:46 -453.252145 13.9580 BFGS: 260 17:48:47 -453.614024 13.9695 BFGS: 261 17:48:47 -453.974375 13.9797 BFGS: 262 17:48:47 -454.333115 13.9882 BFGS: 263 17:48:48 -454.690209 13.9952 BFGS: 264 17:48:49 -455.045584 14.0005 BFGS: 265 17:48:49 -455.399205 14.0043 BFGS: 266 17:48:50 -455.751008 14.0063 BFGS: 267 17:48:50 -456.100958 14.0067 BFGS: 268 17:48:51 -456.448999 14.0054 BFGS: 269 17:48:51 -456.795100 14.0025 BFGS: 270 17:48:52 -457.139212 13.9978 BFGS: 271 17:48:52 -457.481308 13.9914 BFGS: 272 17:48:52 -457.821347 13.9833 BFGS: 273 17:48:53 -458.159307 13.9735 BFGS: 274 17:48:53 -458.495155 13.9620 BFGS: 275 17:48:53 -458.828914 13.9467 BFGS: 276 17:48:54 -459.160637 13.9322 BFGS: 277 17:48:54 -459.490335 13.9160 BFGS: 278 17:48:54 -459.817099 13.8988 BFGS: 279 17:48:54 -460.141906 13.8788 BFGS: 280 17:48:55 -460.465030 13.8589 BFGS: 281 17:48:56 -460.785573 13.8376 BFGS: 282 17:48:56 -461.103500 13.8130 BFGS: 283 17:48:57 -461.419712 13.7864 BFGS: 284 17:48:57 -461.734062 13.7579 BFGS: 285 17:48:57 -462.046474 13.7277 BFGS: 286 17:48:57 -462.357148 13.6945 BFGS: 287 17:48:58 -462.665636 13.6607 BFGS: 288 17:48:59 -462.972294 13.6273 BFGS: 289 17:49:00 -463.277168 13.6154 BFGS: 290 17:49:00 -463.579992 13.6355 BFGS: 291 17:49:01 -463.880985 13.6552 BFGS: 292 17:49:01 -464.180208 13.6739 BFGS: 293 17:49:02 -464.477648 13.6922 BFGS: 294 17:49:02 -464.773382 13.7096 BFGS: 295 17:49:03 -465.067428 13.7266 BFGS: 296 17:49:03 -465.359867 13.7427 BFGS: 297 17:49:03 -465.650733 13.7583 BFGS: 298 17:49:04 -465.940108 13.7732 BFGS: 299 17:49:04 -466.228037 13.7877 BFGS: 300 17:49:05 -466.514599 13.8014 BFGS: 301 17:49:05 -466.799847 13.8147 BFGS: 302 17:49:05 -467.083860 13.8274 BFGS: 303 17:49:05 -467.366695 13.8396 BFGS: 304 17:49:06 -467.648775 13.8513 BFGS: 305 17:49:06 -467.929039 13.8624 BFGS: 306 17:49:06 -468.208703 13.8726 BFGS: 307 17:49:07 -468.487592 13.8829 BFGS: 308 17:49:07 -468.765758 13.8924 BFGS: 309 17:49:08 -469.043279 13.9018 BFGS: 310 17:49:09 -469.319402 13.9102 BFGS: 311 17:49:09 -469.595287 13.9185 BFGS: 312 17:49:10 -469.870777 13.9263 BFGS: 313 17:49:10 -470.145827 13.9338 BFGS: 314 17:49:11 -470.420502 13.9410 BFGS: 315 17:49:11 -470.694548 13.9484 BFGS: 316 17:49:12 -470.968464 13.9549 BFGS: 317 17:49:12 -471.242210 13.9613 BFGS: 318 17:49:13 -471.515779 13.9670 BFGS: 319 17:49:13 -471.789138 13.9724 BFGS: 320 17:49:14 -472.062339 13.9772 BFGS: 321 17:49:14 -472.335391 13.9816 BFGS: 322 17:49:14 -472.608344 13.9856 BFGS: 323 17:49:15 -472.881214 13.9892 BFGS: 324 17:49:15 -473.154043 13.9923 BFGS: 325 17:49:16 -473.426848 13.9950 BFGS: 326 17:49:16 -473.699661 13.9973 BFGS: 327 17:49:17 -473.972630 13.9992 BFGS: 328 17:49:18 -474.245284 14.0016 BFGS: 329 17:49:18 -474.518386 14.0027 BFGS: 330 17:49:19 -474.791642 14.0043 BFGS: 331 17:49:19 -475.065137 14.0049 BFGS: 332 17:49:20 -475.338995 14.0056 BFGS: 333 17:49:20 -475.613527 13.9999 BFGS: 334 17:49:21 -475.888045 14.0008 BFGS: 335 17:49:21 -476.162918 13.9997 BFGS: 336 17:49:22 -476.437919 13.9987 BFGS: 337 17:49:23 -476.713169 13.9964 BFGS: 338 17:49:24 -476.988732 14.0065 BFGS: 339 17:49:24 -477.265501 14.0029 BFGS: 340 17:49:25 -477.542891 13.9985 BFGS: 341 17:49:26 -477.820534 13.9939 BFGS: 342 17:49:26 -478.098410 13.9886 BFGS: 343 17:49:27 -478.376468 13.9830 BFGS: 344 17:49:28 -478.654733 13.9769 BFGS: 345 17:49:29 -478.933499 13.9703 BFGS: 346 17:49:29 -479.212534 13.9634 BFGS: 347 17:49:30 -479.491509 13.9558 BFGS: 348 17:49:31 -479.771130 13.9476 BFGS: 349 17:49:32 -480.050754 13.9404 BFGS: 350 17:49:32 -480.330766 13.9317 BFGS: 351 17:49:33 -480.610885 13.9234 BFGS: 352 17:49:34 -480.891200 13.9142 BFGS: 353 17:49:34 -481.171527 13.9048 BFGS: 354 17:49:35 -481.452101 13.8947 BFGS: 355 17:49:36 -481.731909 13.8864 BFGS: 356 17:49:36 -482.012738 13.8760 BFGS: 357 17:49:37 -482.292815 13.8654 BFGS: 358 17:49:37 -482.573540 13.8524 BFGS: 359 17:49:38 -482.853953 13.8402 BFGS: 360 17:49:39 -483.134639 13.8269 BFGS: 361 17:49:40 -483.414965 13.8135 BFGS: 362 17:49:40 -483.695429 13.7997 BFGS: 363 17:49:41 -483.975760 13.7855 BFGS: 364 17:49:42 -484.256036 13.7708 BFGS: 365 17:49:42 -484.535900 13.7549 BFGS: 366 17:49:42 -484.815628 13.7398 BFGS: 367 17:49:43 -485.095204 13.7237 BFGS: 368 17:49:43 -485.374464 13.7075 BFGS: 369 17:49:44 -485.653438 13.6907 BFGS: 370 17:49:45 -485.932071 13.6736 BFGS: 371 17:49:45 -486.210353 13.6559 BFGS: 372 17:49:46 -486.488249 13.6379 BFGS: 373 17:49:46 -486.765737 13.6194 BFGS: 374 17:49:47 -487.042785 13.6004 BFGS: 375 17:49:47 -487.319368 13.5810 BFGS: 376 17:49:48 -487.595488 13.5612 BFGS: 377 17:49:48 -487.870903 13.5408 BFGS: 378 17:49:49 -488.145963 13.5200 BFGS: 379 17:49:49 -488.420442 13.4989 BFGS: 380 17:49:50 -488.694322 13.4772 BFGS: 381 17:49:50 -488.967557 13.4552 BFGS: 382 17:49:51 -489.240117 13.4327 BFGS: 383 17:49:52 -489.511963 13.5338 BFGS: 384 17:49:52 -489.783061 13.7419 BFGS: 385 17:49:53 -490.053403 13.9514 BFGS: 386 17:49:53 -490.321771 14.1584 BFGS: 387 17:49:54 -490.590894 14.3692 BFGS: 388 17:49:54 -490.858900 14.5827 BFGS: 389 17:49:54 -491.126152 14.7971 BFGS: 390 17:49:55 -491.392660 15.0107 BFGS: 391 17:49:55 -491.657542 15.2268 BFGS: 392 17:49:56 -491.921995 15.4455 BFGS: 393 17:49:56 -492.185265 15.6659 BFGS: 394 17:49:57 -492.447496 15.8878 BFGS: 395 17:49:58 -492.708548 16.1112 BFGS: 396 17:49:58 -492.968425 16.3361 BFGS: 397 17:49:59 -493.227057 16.5625 BFGS: 398 17:49:59 -493.484415 16.7905 BFGS: 399 17:50:00 -493.740567 17.0199 BFGS: 400 17:50:00 -493.995274 17.2509 BFGS: 401 17:50:01 -494.248717 17.4833 BFGS: 402 17:50:02 -494.500662 17.7174 BFGS: 403 17:50:03 -494.751171 17.9529 BFGS: 404 17:50:03 -495.000154 18.1901 BFGS: 405 17:50:04 -495.247607 18.4288 BFGS: 406 17:50:04 -495.493480 18.6691 BFGS: 407 17:50:04 -495.737753 18.9110 BFGS: 408 17:50:05 -495.980920 19.1540 BFGS: 409 17:50:05 -496.222398 19.3984 BFGS: 410 17:50:05 -496.462001 19.6438 BFGS: 411 17:50:06 -496.700580 19.8917 BFGS: 412 17:50:06 -496.936933 20.1408 BFGS: 413 17:50:07 -497.172121 20.3921 BFGS: 414 17:50:07 -497.405314 20.6452 BFGS: 415 17:50:07 -497.637119 20.8934 BFGS: 416 17:50:08 -497.866572 21.1479 BFGS: 417 17:50:08 -498.095312 21.4064 BFGS: 418 17:50:08 -498.321817 21.6664 BFGS: 419 17:50:09 -498.547050 21.9283 BFGS: 420 17:50:09 -498.770392 22.1918 BFGS: 421 17:50:10 -498.992368 22.4572 BFGS: 422 17:50:10 -499.212685 22.7242 BFGS: 423 17:50:11 -499.431686 22.9929 BFGS: 424 17:50:11 -499.649254 23.2634 BFGS: 425 17:50:12 -499.865655 23.5356 BFGS: 426 17:50:13 -500.080884 23.8094 BFGS: 427 17:50:13 -500.295299 24.0869 BFGS: 428 17:50:14 -500.508526 24.3643 BFGS: 429 17:50:15 -500.721689 24.6429 BFGS: 430 17:50:15 -500.933901 24.9227 BFGS: 431 17:50:15 -501.146414 25.2045 BFGS: 432 17:50:15 -501.358559 25.4874 BFGS: 433 17:50:15 -501.571475 25.7721 BFGS: 434 17:50:16 -501.784687 26.0576 BFGS: 435 17:50:16 -501.999346 26.3442 BFGS: 436 17:50:16 -502.214542 26.6301 BFGS: 437 17:50:16 -502.432481 26.9191 BFGS: 438 17:50:17 -502.652025 27.2078 BFGS: 439 17:50:18 -502.875282 27.4984 BFGS: 440 17:50:19 -503.101123 27.7880 BFGS: 441 17:50:19 -503.332112 28.0869 BFGS: 442 17:50:19 -503.567081 28.3769 BFGS: 443 17:50:20 -503.807826 28.6663 BFGS: 444 17:50:20 -504.054581 28.9541 BFGS: 445 17:50:21 -504.308940 29.2408 BFGS: 446 17:50:21 -504.571001 29.5245 BFGS: 447 17:50:22 -504.842913 29.8061 BFGS: 448 17:50:23 -505.124474 30.0826 BFGS: 449 17:50:24 -505.418824 30.3554 BFGS: 450 17:50:24 -505.725017 30.6197 BFGS: 451 17:50:25 -506.048166 30.8784 BFGS: 452 17:50:25 -506.385470 31.1230 BFGS: 453 17:50:25 -506.746624 31.3593 BFGS: 454 17:50:26 -507.121875 31.5684 BFGS: 455 17:50:26 -507.532366 31.7679 BFGS: 456 17:50:27 -507.956535 31.9183 BFGS: 457 17:50:27 -508.407997 32.0417 BFGS: 458 17:50:28 -508.862742 32.0767 BFGS: 459 17:50:29 -509.255512 32.0684 BFGS: 460 17:50:30 -509.668474 31.9391 BFGS: 461 17:50:31 -510.042180 31.7655 BFGS: 462 17:50:31 -510.442403 31.4538 BFGS: 463 17:50:32 -510.836500 31.0700 BFGS: 464 17:50:33 -511.265977 30.5320 BFGS: 465 17:50:33 -511.718695 29.8748 BFGS: 466 17:50:34 -512.149452 29.1629 BFGS: 467 17:50:34 -512.505261 28.5454 BFGS: 468 17:50:35 -512.828610 27.9638 BFGS: 469 17:50:36 -513.132200 27.4196 BFGS: 470 17:50:36 -513.422454 26.9022 BFGS: 471 17:50:36 -513.704944 26.4040 BFGS: 472 17:50:37 -513.981896 25.9223 BFGS: 473 17:50:38 -514.255347 25.4531 BFGS: 474 17:50:38 -514.527040 24.9945 BFGS: 475 17:50:39 -514.797346 24.5447 BFGS: 476 17:50:39 -515.068963 24.0984 BFGS: 477 17:50:40 -515.343028 23.6551 BFGS: 478 17:50:41 -515.619583 23.2150 BFGS: 479 17:50:41 -515.902032 22.7721 BFGS: 480 17:50:42 -516.191282 22.3269 BFGS: 481 17:50:42 -516.489280 21.8772 BFGS: 482 17:50:43 -516.797782 21.4217 BFGS: 483 17:50:43 -517.118831 20.9588 BFGS: 484 17:50:43 -517.454642 20.4868 BFGS: 485 17:50:44 -517.807716 20.0039 BFGS: 486 17:50:44 -518.180915 19.5081 BFGS: 487 17:50:45 -518.577590 18.9970 BFGS: 488 17:50:45 -519.001764 18.4674 BFGS: 489 17:50:46 -519.458410 17.9157 BFGS: 490 17:50:46 -519.953879 17.3368 BFGS: 491 17:50:47 -520.496612 16.7237 BFGS: 492 17:50:47 -521.098500 16.0719 BFGS: 493 17:50:48 -521.776481 15.3552 BFGS: 494 17:50:48 -522.434676 14.6848 BFGS: 495 17:50:49 -523.044705 14.0938 BFGS: 496 17:50:49 -523.618559 13.5717 BFGS: 497 17:50:50 -524.164988 13.1112 BFGS: 498 17:50:51 -524.689815 12.7300 BFGS: 499 17:50:51 -525.199409 12.6454 BFGS: 500 17:50:52 -525.697154 12.5897 BFGS: 501 17:50:53 -526.187031 12.5541 BFGS: 502 17:50:53 -526.669211 12.5498 BFGS: 503 17:50:54 -527.145958 12.5680 BFGS: 504 17:50:54 -527.618172 12.6066 BFGS: 505 17:50:55 -528.086465 12.6670 BFGS: 506 17:50:56 -528.551264 12.7427 BFGS: 507 17:50:57 -528.998171 12.8361 BFGS: 508 17:50:57 -529.404701 12.9347 BFGS: 509 17:50:58 -529.779782 13.0374 BFGS: 510 17:50:58 -530.129432 13.1428 BFGS: 511 17:50:59 -530.458006 13.2499 BFGS: 512 17:50:59 -530.768723 13.3578 BFGS: 513 17:50:59 -531.064009 13.4660 BFGS: 514 17:50:59 -531.345724 13.5738 BFGS: 515 17:51:00 -531.615314 13.6809 BFGS: 516 17:51:00 -531.873916 13.7868 BFGS: 517 17:51:01 -532.122431 13.8912 BFGS: 518 17:51:01 -532.361582 13.9940 BFGS: 519 17:51:01 -532.591952 14.0947 BFGS: 520 17:51:01 -532.814015 14.1932 BFGS: 521 17:51:02 -533.028161 14.2893 BFGS: 522 17:51:02 -533.234821 14.3799 BFGS: 523 17:51:02 -533.434625 14.4712 BFGS: 524 17:51:02 -533.627380 14.5596 BFGS: 525 17:51:03 -533.813491 14.6437 BFGS: 526 17:51:03 -533.993253 14.7270 BFGS: 527 17:51:04 -534.166087 14.8058 BFGS: 528 17:51:04 -534.332600 14.8812 BFGS: 529 17:51:05 -534.492870 14.9530 BFGS: 530 17:51:05 -534.647458 15.0210 BFGS: 531 17:51:05 -534.795905 15.0828 BFGS: 532 17:51:06 -534.939137 15.1437 BFGS: 533 17:51:06 -535.076722 15.1997 BFGS: 534 17:51:07 -535.209137 15.2516 BFGS: 535 17:51:07 -535.336615 15.2989 BFGS: 536 17:51:08 -535.459503 15.3417 BFGS: 537 17:51:08 -535.578192 15.3797 BFGS: 538 17:51:09 -535.693139 15.4127 BFGS: 539 17:51:09 -535.804884 15.4406 BFGS: 540 17:51:09 -535.914129 15.4624 BFGS: 541 17:51:10 -536.021677 15.4803 BFGS: 542 17:51:10 -536.128037 15.4916 BFGS: 543 17:51:11 -536.234620 15.4958 BFGS: 544 17:51:11 -536.342009 15.4956 BFGS: 545 17:51:11 -536.451379 15.4899 BFGS: 546 17:51:12 -536.565056 15.4773 BFGS: 547 17:51:12 -536.683242 15.4576 BFGS: 548 17:51:13 -536.808834 15.4311 BFGS: 549 17:51:14 -536.943285 15.3965 BFGS: 550 17:51:14 -537.088522 15.3540 BFGS: 551 17:51:15 -537.246327 15.3034 BFGS: 552 17:51:15 -537.418508 15.2445 BFGS: 553 17:51:16 -537.606777 15.1775 BFGS: 554 17:51:16 -537.812750 15.1022 BFGS: 555 17:51:16 -538.037908 15.0187 BFGS: 556 17:51:16 -538.283579 14.9271 BFGS: 557 17:51:17 -538.550922 14.8275 BFGS: 558 17:51:17 -538.841255 14.7205 BFGS: 559 17:51:18 -539.153306 14.6041 BFGS: 560 17:51:18 -539.489329 14.4824 BFGS: 561 17:51:19 -539.849562 14.3532 BFGS: 562 17:51:19 -540.233491 14.2182 BFGS: 563 17:51:20 -540.641218 14.0763 BFGS: 564 17:51:21 -541.072791 13.9281 BFGS: 565 17:51:21 -541.527815 13.7750 BFGS: 566 17:51:21 -542.001022 13.6165 BFGS: 567 17:51:22 -542.496335 13.4539 BFGS: 568 17:51:23 -543.010394 13.2872 BFGS: 569 17:51:23 -543.541755 13.1175 BFGS: 570 17:51:24 -544.087770 12.9458 BFGS: 571 17:51:25 -544.646429 12.7737 BFGS: 572 17:51:25 -545.213793 12.6016 BFGS: 573 17:51:26 -545.787466 12.4309 BFGS: 574 17:51:27 -546.364491 12.2627 BFGS: 575 17:51:27 -546.942123 12.0982 BFGS: 576 17:51:28 -547.517732 11.9385 BFGS: 577 17:51:28 -548.089038 11.7845 BFGS: 578 17:51:29 -548.654203 11.6369 BFGS: 579 17:51:30 -549.211954 11.4964 BFGS: 580 17:51:31 -549.761714 11.3605 BFGS: 581 17:51:31 -550.303410 11.2353 BFGS: 582 17:51:32 -550.838273 11.1168 BFGS: 583 17:51:33 -551.371039 11.0063 BFGS: 584 17:51:34 -551.908975 10.8949 BFGS: 585 17:51:34 -552.454616 10.7856 BFGS: 586 17:51:35 -553.008741 10.6778 BFGS: 587 17:51:35 -553.571100 10.5705 BFGS: 588 17:51:36 -554.140796 10.4638 BFGS: 589 17:51:37 -554.715593 10.3575 BFGS: 590 17:51:38 -555.289386 10.2535 BFGS: 591 17:51:38 -555.862434 10.1435 BFGS: 592 17:51:38 -556.436417 10.0280 BFGS: 593 17:51:39 -557.035738 9.8965 BFGS: 594 17:51:39 -557.664239 9.7425 BFGS: 595 17:51:40 -558.303138 9.5675 BFGS: 596 17:51:40 -558.928950 9.3767 BFGS: 597 17:51:40 -559.548268 9.1715 BFGS: 598 17:51:41 -560.167856 8.9459 BFGS: 599 17:51:42 -560.798028 8.6960 BFGS: 600 17:51:42 -561.445697 8.4210 BFGS: 601 17:51:42 -562.119162 8.3013 BFGS: 602 17:51:43 -562.828789 8.4614 BFGS: 603 17:51:44 -563.586592 8.6426 BFGS: 604 17:51:44 -564.404386 8.8440 BFGS: 605 17:51:45 -565.302121 9.0724 BFGS: 606 17:51:45 -566.307360 9.3472 BFGS: 607 17:51:46 -567.408741 9.6645 BFGS: 608 17:51:46 -568.541782 10.0055 BFGS: 609 17:51:46 -569.696690 10.3531 BFGS: 610 17:51:47 -570.458947 10.5466 BFGS: 611 17:51:48 -570.916693 10.5978 BFGS: 612 17:51:48 -571.273822 10.5706 BFGS: 613 17:51:49 -571.534970 10.5145 BFGS: 614 17:51:49 -571.768881 10.4618 BFGS: 615 17:51:50 -571.992120 10.4156 BFGS: 616 17:51:50 -572.195320 10.3763 BFGS: 617 17:51:51 -572.378649 10.3407 BFGS: 618 17:51:52 -572.547693 10.3053 BFGS: 619 17:51:52 -572.706157 10.2683 BFGS: 620 17:51:53 -572.856601 10.2289 BFGS: 621 17:51:54 -573.000860 10.1934 BFGS: 622 17:51:55 -573.139745 10.1733 BFGS: 623 17:51:55 -573.274216 10.3080 BFGS: 624 17:51:56 -573.404270 10.4413 BFGS: 625 17:51:56 -573.530356 10.5724 BFGS: 626 17:51:57 -573.652928 10.7035 BFGS: 627 17:51:58 -573.770402 10.8165 BFGS: 628 17:51:58 -573.883330 10.9452 BFGS: 629 17:51:58 -573.991284 11.0770 BFGS: 630 17:51:59 -574.094294 11.2088 BFGS: 631 17:51:59 -574.191291 11.3412 BFGS: 632 17:51:59 -574.282116 11.4709 BFGS: 633 17:51:59 -574.366275 11.5987 BFGS: 634 17:51:59 -574.443303 11.7233 BFGS: 635 17:51:59 -574.512752 11.8433 BFGS: 636 17:52:00 -574.574267 11.9572 BFGS: 637 17:52:00 -574.627210 12.0624 BFGS: 638 17:52:00 -574.671358 12.1578 BFGS: 639 17:52:00 -574.706139 12.2414 BFGS: 640 17:52:00 -574.728678 12.2988 BFGS: 641 17:52:00 -574.739556 12.3205 BFGS: 642 17:52:00 -574.747315 12.3207 BFGS: 643 17:52:00 -574.753646 12.2849 BFGS: 644 17:52:01 -574.760876 12.1953 BFGS: 645 17:52:01 -574.764509 12.1193 BFGS: 646 17:52:02 -574.766695 12.0422 BFGS: 647 17:52:02 -574.767757 12.0048 BFGS: 648 17:52:03 -574.769086 11.9557 BFGS: 649 17:52:04 -574.769911 11.9542 BFGS: 650 17:52:04 -574.771105 11.9836 BFGS: 651 17:52:05 -574.771668 12.0057 BFGS: 652 17:52:05 -574.773808 12.0682 BFGS: 653 17:52:05 -574.775740 12.0934 BFGS: 654 17:52:06 -574.781930 12.1205 BFGS: 655 17:52:06 -574.792869 12.0948 BFGS: 656 17:52:07 -574.810454 11.9474 BFGS: 657 17:52:07 -574.825241 11.6872 BFGS: 658 17:52:07 -574.831462 11.4993 BFGS: 659 17:52:08 -574.832634 11.4584 BFGS: 660 17:52:08 -574.832867 11.4571 BFGS: 661 17:52:09 -574.832983 11.4568 BFGS: 662 17:52:09 -574.833020 11.4558 BFGS: 663 17:52:10 -574.833072 11.4521 BFGS: 664 17:52:10 -574.833099 11.4502 BFGS: 665 17:52:11 -574.833229 11.4434 BFGS: 666 17:52:11 -574.833480 11.4347 BFGS: 667 17:52:12 -574.834202 11.4187 BFGS: 668 17:52:12 -574.836011 11.3934 BFGS: 669 17:52:12 -574.840822 11.3507 BFGS: 670 17:52:13 -574.853353 11.2799 BFGS: 671 17:52:13 -574.886296 11.1592 BFGS: 672 17:52:14 -574.966919 10.9673 BFGS: 673 17:52:14 -575.113398 10.7437 BFGS: 674 17:52:15 -575.366287 10.4768 BFGS: 675 17:52:15 -575.771720 10.1559 BFGS: 676 17:52:16 -576.240761 9.8552 BFGS: 677 17:52:16 -576.758675 9.5772 BFGS: 678 17:52:17 -577.312093 9.3215 BFGS: 679 17:52:18 -577.890388 9.0858 BFGS: 680 17:52:18 -578.485936 8.8677 BFGS: 681 17:52:18 -579.093726 8.6684 BFGS: 682 17:52:18 -579.709324 8.4786 BFGS: 683 17:52:18 -580.318242 8.3716 BFGS: 684 17:52:18 -580.944715 8.4160 BFGS: 685 17:52:19 -581.552732 8.4455 BFGS: 686 17:52:19 -582.182746 8.4565 BFGS: 687 17:52:19 -582.816311 8.4535 BFGS: 688 17:52:19 -583.451595 8.4386 BFGS: 689 17:52:19 -584.086821 8.4123 BFGS: 690 17:52:20 -584.721353 8.3756 BFGS: 691 17:52:20 -585.354708 8.3294 BFGS: 692 17:52:21 -585.991084 8.2778 BFGS: 693 17:52:21 -586.620353 8.2138 BFGS: 694 17:52:21 -587.246142 8.1430 BFGS: 695 17:52:22 -587.867763 8.0576 BFGS: 696 17:52:22 -588.468011 7.9823 BFGS: 697 17:52:23 -589.086546 7.8929 BFGS: 698 17:52:24 -589.682349 7.8015 BFGS: 699 17:52:24 -590.278789 7.7005 BFGS: 700 17:52:25 -590.866209 7.5980 BFGS: 701 17:52:25 -591.459157 7.4877 BFGS: 702 17:52:26 -592.038745 7.3714 BFGS: 703 17:52:26 -592.615793 7.2524 BFGS: 704 17:52:27 -593.226082 7.1384 BFGS: 705 17:52:27 -593.768603 7.0027 BFGS: 706 17:52:28 -594.318088 6.8803 BFGS: 707 17:52:28 -594.854606 6.7410 BFGS: 708 17:52:29 -595.390332 6.6044 BFGS: 709 17:52:30 -595.908151 6.4605 BFGS: 710 17:52:30 -596.424279 6.3170 BFGS: 711 17:52:31 -596.920167 6.1717 BFGS: 712 17:52:32 -597.416655 6.0218 BFGS: 713 17:52:32 -597.891582 5.8661 BFGS: 714 17:52:33 -598.366891 5.7170 BFGS: 715 17:52:34 -598.819669 5.5550 BFGS: 716 17:52:34 -599.273818 5.3967 BFGS: 717 17:52:35 -599.700309 5.2294 BFGS: 718 17:52:35 -600.134847 5.0685 BFGS: 719 17:52:35 -600.531038 4.8943 BFGS: 720 17:52:36 -600.945990 4.7343 BFGS: 721 17:52:36 -601.316711 4.5591 BFGS: 722 17:52:37 -601.715805 4.3963 BFGS: 723 17:52:38 -602.043855 4.2060 BFGS: 724 17:52:38 -602.438280 4.0545 BFGS: 725 17:52:39 -602.727137 3.8535 BFGS: 726 17:52:39 -603.088703 3.7049 BFGS: 727 17:52:40 -603.359778 3.5056 BFGS: 728 17:52:40 -603.672597 3.3395 BFGS: 729 17:52:40 -603.930214 3.1458 BFGS: 730 17:52:41 -604.197691 2.9701 BFGS: 731 17:52:42 -604.434526 2.7784 BFGS: 732 17:52:43 -604.657702 2.6131 BFGS: 733 17:52:43 -604.863832 2.4231 BFGS: 734 17:52:43 -605.051189 2.2530 BFGS: 735 17:52:44 -605.221231 2.0737 BFGS: 736 17:52:45 -605.374634 1.9080 BFGS: 737 17:52:45 -605.513105 1.7438 BFGS: 738 17:52:46 -605.635690 1.5794 BFGS: 739 17:52:47 -605.744008 1.4175 BFGS: 740 17:52:47 -605.838698 1.2633 BFGS: 741 17:52:48 -605.920634 1.1065 BFGS: 742 17:52:48 -605.990373 0.9597 BFGS: 743 17:52:49 -606.048649 0.8081 BFGS: 744 17:52:49 -606.095984 0.6687 BFGS: 745 17:52:49 -606.133054 0.5210 BFGS: 746 17:52:50 -606.160520 0.3929 BFGS: 747 17:52:50 -606.178734 0.2420 BFGS: 748 17:52:51 -606.188194 0.1323 BFGS: 749 17:52:51 -606.189993 0.1008 BFGS: 750 17:52:51 -606.190234 0.1048 BFGS: 751 17:52:52 -606.190351 0.0549 BFGS: 752 17:52:52 -606.190434 0.0239 BFGS: 753 17:52:53 -606.190469 0.0106 BFGS: 754 17:52:54 -606.190472 0.0026 BFGS: 755 17:52:54 -606.190473 0.0006 BFGS: 756 17:52:54 -606.190473 0.0002 BFGS: 757 17:52:54 -606.190473 0.0001 BFGS: 758 17:52:55 -606.190473 0.0000 BFGS: 759 17:52:55 -606.190473 0.0000 BFGS: 760 17:52:55 -606.190473 0.0000 BFGS: 761 17:52:56 -606.190473 0.0000 BFGS: 762 17:52:57 -606.190473 0.0000 Minimization converged after 762 steps. Maximum force component: 5.2075945130561005e-09 eV/Angstrom Maximum stress component: 1.0173055670679054e-10 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 0.00000000e+00 2.50000000e-01] [2.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 4.54961792e-32 7.50000000e-01] [7.50000000e-01 5.00000000e-01 7.50000000e-01] [7.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 1.85592198e-31 2.50000000e-01] [2.50000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 0.00000000e+00 7.50000000e-01] [8.82591422e-02 0.00000000e+00 0.00000000e+00] [4.11740858e-01 5.00000000e-01 0.00000000e+00] [9.11740858e-01 8.11669463e-35 2.28401108e-35] [5.88259142e-01 5.00000000e-01 0.00000000e+00] [9.11740858e-01 5.00000000e-01 5.00000000e-01] [5.88259142e-01 1.21357641e-34 5.00000000e-01] [8.82591422e-02 5.00000000e-01 5.00000000e-01] [4.11740858e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 0.00000000e+00 5.56932662e-01] [5.00000000e-01 5.00000000e-01 5.56932662e-01] [1.00000000e+00 0.00000000e+00 4.43067338e-01] [5.00000000e-01 5.00000000e-01 4.43067338e-01] [1.00000000e+00 5.00000000e-01 9.43067338e-01] [5.00000000e-01 0.00000000e+00 9.43067338e-01] [1.00000000e+00 5.00000000e-01 5.69326621e-02] [5.00000000e-01 0.00000000e+00 5.69326621e-02] [2.50000000e-01 2.50000000e-01 7.00088992e-01] [7.50000000e-01 2.50000000e-01 2.99911008e-01] [7.50000000e-01 2.50000000e-01 7.99911008e-01] [2.50000000e-01 2.50000000e-01 2.00088992e-01] [7.50000000e-01 7.50000000e-01 7.00088992e-01] [2.50000000e-01 7.50000000e-01 2.99911008e-01] [2.50000000e-01 7.50000000e-01 7.99911008e-01] [7.50000000e-01 7.50000000e-01 2.00088992e-01] [7.27127107e-01 9.83687370e-01 9.04985029e-01] [7.72872893e-01 5.16312630e-01 9.04985029e-01] [2.72872893e-01 9.83687370e-01 9.50149713e-02] [2.27127107e-01 5.16312630e-01 9.50149713e-02] [2.72872893e-01 5.16312630e-01 5.95014971e-01] [2.27127107e-01 9.83687370e-01 5.95014971e-01] [7.27127107e-01 5.16312630e-01 4.04985029e-01] [7.72872893e-01 9.83687370e-01 4.04985029e-01] [2.27127107e-01 4.83687370e-01 9.04985029e-01] [2.72872893e-01 1.63126304e-02 9.04985029e-01] [7.72872893e-01 4.83687370e-01 9.50149713e-02] [7.27127107e-01 1.63126304e-02 9.50149713e-02] [7.72872893e-01 1.63126304e-02 5.95014971e-01] [7.27127107e-01 4.83687370e-01 5.95014971e-01] [2.27127107e-01 1.63126304e-02 4.04985029e-01] [2.72872893e-01 4.83687370e-01 4.04985029e-01]] cellpar = Cell([7.303040472810114, 4.54258874499345, 11.344730203010128]) forces = [[ 0.00000000e+00 5.73355307e-29 7.15953131e-29] [-2.88054156e-30 -2.15008240e-29 3.57976565e-29] [ 2.88054156e-30 2.86677654e-29 -4.47470707e-30] [-1.15221662e-29 1.43338827e-29 -3.57976565e-29] [ 2.88054156e-30 0.00000000e+00 1.43190626e-28] [ 0.00000000e+00 -6.45024720e-29 3.57976565e-29] [ 1.15221662e-29 0.00000000e+00 -4.47470707e-29] [-2.88054156e-30 4.30016480e-29 0.00000000e+00] [-5.20759451e-09 0.00000000e+00 -3.57976565e-29] [ 5.20759451e-09 -2.23966917e-31 -2.68482424e-29] [ 5.20759451e-09 -1.67975188e-30 -3.57976565e-29] [-5.20759451e-09 0.00000000e+00 -2.68482424e-29] [ 5.20759451e-09 4.47933834e-31 0.00000000e+00] [-5.20759451e-09 0.00000000e+00 1.78988283e-29] [-5.20759451e-09 0.00000000e+00 0.00000000e+00] [ 5.20759451e-09 -4.47933834e-31 -1.78988283e-29] [ 0.00000000e+00 0.00000000e+00 1.10160262e-09] [ 0.00000000e+00 0.00000000e+00 1.10160262e-09] [ 0.00000000e+00 0.00000000e+00 -1.10160262e-09] [ 0.00000000e+00 0.00000000e+00 -1.10160262e-09] [ 0.00000000e+00 0.00000000e+00 -1.10160262e-09] [ 0.00000000e+00 0.00000000e+00 -1.10160262e-09] [ 0.00000000e+00 0.00000000e+00 1.10160262e-09] [ 0.00000000e+00 0.00000000e+00 1.10160262e-09] [-2.88054156e-30 5.73355307e-29 4.13500836e-10] [ 5.76108312e-30 -5.73355307e-29 -4.13500836e-10] [ 5.76108312e-30 -5.73355307e-29 -4.13500836e-10] [-5.76108312e-30 -5.73355307e-29 4.13500836e-10] [ 3.96074464e-30 -4.65851187e-29 4.13500836e-10] [ 1.00818955e-29 -6.80859427e-29 -4.13500836e-10] [-2.52047386e-30 4.30016480e-29 -4.13500836e-10] [ 5.76108312e-30 1.61256180e-29 4.13500836e-10] [ 1.15590665e-10 -2.15545860e-09 -3.56406578e-11] [-1.15590665e-10 2.15545860e-09 -3.56406578e-11] [-1.15590665e-10 -2.15545860e-09 3.56406578e-11] [ 1.15590665e-10 2.15545860e-09 3.56406578e-11] [-1.15590665e-10 2.15545860e-09 3.56406578e-11] [ 1.15590665e-10 -2.15545860e-09 3.56406578e-11] [ 1.15590665e-10 2.15545860e-09 -3.56406578e-11] [-1.15590665e-10 -2.15545860e-09 -3.56406578e-11] [ 1.15590665e-10 -2.15545860e-09 -3.56406578e-11] [-1.15590665e-10 2.15545860e-09 -3.56406578e-11] [-1.15590665e-10 -2.15545860e-09 3.56406578e-11] [ 1.15590665e-10 2.15545860e-09 3.56406578e-11] [-1.15590665e-10 2.15545860e-09 3.56406578e-11] [ 1.15590665e-10 -2.15545860e-09 3.56406578e-11] [ 1.15590665e-10 2.15545860e-09 -3.56406578e-11] [-1.15590665e-10 -2.15545860e-09 -3.56406578e-11]] stress = [-5.01929736e-13 2.61632389e-11 -1.01730557e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -12.628968180730348 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0