element(s): ['O', 'Si'] AFLOW prototype label: A2B_cF144_210_fg_g Parameter names: ['a', 'x1', 'y2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.5861', '0.84180636', '0.29353498', '0.9957676'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.84180636 0. 0. ] [0.125 0.79353498 0.45646502] [0.125 0.9957676 0.2542324 ]] spacegroup = 210 cell = [[11.5861, 0, 0], [0, 11.5861, 0], [0, 0, 11.5861]] ========================================= Step Time Energy fmax BFGS: 0 14:50:40 -734.345229 5.0372 BFGS: 1 14:50:40 -746.546351 4.8906 BFGS: 2 14:50:40 -758.274479 4.6693 BFGS: 3 14:50:40 -769.372778 4.3607 BFGS: 4 14:50:40 -779.664013 3.9563 BFGS: 5 14:50:41 -788.970392 3.4552 BFGS: 6 14:50:41 -797.130206 2.8679 BFGS: 7 14:50:41 -800.663034 10.7860 BFGS: 8 14:50:41 -807.866426 1.9611 BFGS: 9 14:50:42 -811.923956 1.2964 BFGS: 10 14:50:42 -782.719749 55.2860 BFGS: 11 14:50:42 -812.253619 1.2089 BFGS: 12 14:50:43 -812.544841 1.1409 BFGS: 13 14:50:43 -813.125238 1.0106 BFGS: 14 14:50:43 -813.486022 2.2897 BFGS: 15 14:50:44 -813.751005 1.7042 BFGS: 16 14:50:44 -814.042349 1.6183 BFGS: 17 14:50:44 -814.321910 1.5914 BFGS: 18 14:50:45 -814.593658 1.5758 BFGS: 19 14:50:45 -814.858760 1.5641 BFGS: 20 14:50:45 -815.117724 1.5539 BFGS: 21 14:50:45 -815.370852 1.5443 BFGS: 22 14:50:46 -815.618370 1.5348 BFGS: 23 14:50:46 -815.860478 1.5254 BFGS: 24 14:50:46 -816.097360 1.5161 BFGS: 25 14:50:46 -816.329193 1.5067 BFGS: 26 14:50:47 -816.556151 1.4974 BFGS: 27 14:50:47 -816.778400 1.4881 BFGS: 28 14:50:47 -816.992233 1.5656 BFGS: 29 14:50:47 -817.121736 2.6656 BFGS: 30 14:50:47 -817.304346 3.2589 BFGS: 31 14:50:48 -817.494835 3.5704 BFGS: 32 14:50:48 -817.687528 3.7680 BFGS: 33 14:50:48 -817.881125 3.9025 BFGS: 34 14:50:48 -818.075105 3.9964 BFGS: 35 14:50:49 -818.269163 4.0620 BFGS: 36 14:50:49 -818.463079 4.1071 BFGS: 37 14:50:49 -818.656684 4.1369 BFGS: 38 14:50:49 -818.849848 4.1553 BFGS: 39 14:50:49 -819.042465 4.1651 BFGS: 40 14:50:50 -819.234453 4.1682 BFGS: 41 14:50:50 -819.425749 4.1664 BFGS: 42 14:50:50 -819.616301 4.1607 BFGS: 43 14:50:50 -819.806069 4.1521 BFGS: 44 14:50:51 -819.995025 4.1413 BFGS: 45 14:50:51 -820.183142 4.1288 BFGS: 46 14:50:51 -820.370404 4.1149 BFGS: 47 14:50:51 -820.556795 4.1001 BFGS: 48 14:50:51 -820.742303 4.0845 BFGS: 49 14:50:52 -820.926921 4.0682 BFGS: 50 14:50:52 -821.110640 4.0516 BFGS: 51 14:50:52 -821.293455 4.0345 BFGS: 52 14:50:52 -821.475361 4.0172 BFGS: 53 14:50:53 -821.656355 3.9997 BFGS: 54 14:50:53 -821.836433 3.9808 BFGS: 55 14:50:53 -822.015614 3.9563 BFGS: 56 14:50:53 -822.193969 3.9294 BFGS: 57 14:50:54 -822.371415 3.9016 BFGS: 58 14:50:54 -822.547923 3.8735 BFGS: 59 14:50:54 -822.723481 3.8453 BFGS: 60 14:50:54 -822.898086 3.8170 BFGS: 61 14:50:54 -823.071737 3.7888 BFGS: 62 14:50:55 -823.244435 3.7606 BFGS: 63 14:50:55 -823.416179 3.7324 BFGS: 64 14:50:55 -823.586972 3.7042 BFGS: 65 14:50:55 -823.756812 3.6760 BFGS: 66 14:50:55 -823.925703 3.6478 BFGS: 67 14:50:56 -824.093643 3.6197 BFGS: 68 14:50:56 -824.260635 3.5916 BFGS: 69 14:50:56 -824.426680 3.5636 BFGS: 70 14:50:56 -824.591777 3.5356 BFGS: 71 14:50:56 -824.755930 3.5076 BFGS: 72 14:50:57 -824.919138 3.4796 BFGS: 73 14:50:57 -825.081402 3.4517 BFGS: 74 14:50:57 -825.242725 3.4238 BFGS: 75 14:50:58 -825.403107 3.3959 BFGS: 76 14:50:58 -825.562549 3.3681 BFGS: 77 14:50:58 -825.721052 3.3403 BFGS: 78 14:50:59 -825.878619 3.3126 BFGS: 79 14:50:59 -826.035249 3.2849 BFGS: 80 14:50:59 -826.190945 3.2572 BFGS: 81 14:50:59 -826.345707 3.2296 BFGS: 82 14:51:00 -826.499538 3.2020 BFGS: 83 14:51:00 -826.652437 3.1745 BFGS: 84 14:51:00 -826.804408 3.1470 BFGS: 85 14:51:01 -826.955451 3.1196 BFGS: 86 14:51:01 -827.105568 3.0922 BFGS: 87 14:51:02 -827.254760 3.0649 BFGS: 88 14:51:02 -827.403028 3.0376 BFGS: 89 14:51:02 -827.550375 3.0103 BFGS: 90 14:51:03 -827.696801 2.9832 BFGS: 91 14:51:03 -827.842309 2.9560 BFGS: 92 14:51:03 -827.986899 2.9290 BFGS: 93 14:51:04 -828.130573 2.9019 BFGS: 94 14:51:04 -828.273334 2.8750 BFGS: 95 14:51:04 -828.415182 2.8481 BFGS: 96 14:51:05 -828.556119 2.8212 BFGS: 97 14:51:05 -828.696147 2.7944 BFGS: 98 14:51:05 -828.835268 2.7677 BFGS: 99 14:51:06 -828.973483 2.7411 BFGS: 100 14:51:06 -829.110793 2.7145 BFGS: 101 14:51:06 -829.247202 2.6879 BFGS: 102 14:51:06 -829.382709 2.6614 BFGS: 103 14:51:07 -829.517318 2.6350 BFGS: 104 14:51:07 -829.651029 2.6087 BFGS: 105 14:51:07 -829.783845 2.5824 BFGS: 106 14:51:08 -829.915768 2.5562 BFGS: 107 14:51:08 -830.046799 2.5300 BFGS: 108 14:51:08 -830.176939 2.5040 BFGS: 109 14:51:09 -830.306192 2.4780 BFGS: 110 14:51:09 -830.434558 2.4520 BFGS: 111 14:51:09 -830.562039 2.4262 BFGS: 112 14:51:10 -830.688638 2.4004 BFGS: 113 14:51:10 -830.814357 2.3747 BFGS: 114 14:51:10 -830.939196 2.3490 BFGS: 115 14:51:11 -831.063158 2.3234 BFGS: 116 14:51:11 -831.186246 2.2979 BFGS: 117 14:51:11 -831.308460 2.2725 BFGS: 118 14:51:11 -831.429802 2.2472 BFGS: 119 14:51:12 -831.550276 2.2219 BFGS: 120 14:51:12 -831.669882 2.1967 BFGS: 121 14:51:12 -831.788622 2.1716 BFGS: 122 14:51:12 -831.906499 2.1466 BFGS: 123 14:51:13 -832.023515 2.1216 BFGS: 124 14:51:13 -832.139671 2.0968 BFGS: 125 14:51:13 -832.254969 2.0720 BFGS: 126 14:51:14 -832.369412 2.0473 BFGS: 127 14:51:14 -832.483001 2.0226 BFGS: 128 14:51:15 -832.595739 1.9981 BFGS: 129 14:51:15 -832.707627 1.9736 BFGS: 130 14:51:16 -832.818667 1.9493 BFGS: 131 14:51:16 -832.928862 1.9250 BFGS: 132 14:51:16 -833.038213 1.9008 BFGS: 133 14:51:17 -833.146722 1.8767 BFGS: 134 14:51:17 -833.254392 1.8526 BFGS: 135 14:51:18 -833.361225 1.8287 BFGS: 136 14:51:18 -833.467222 1.8048 BFGS: 137 14:51:18 -833.572385 1.7811 BFGS: 138 14:51:18 -833.676718 1.7574 BFGS: 139 14:51:19 -833.780221 1.7338 BFGS: 140 14:51:19 -833.882896 1.7103 BFGS: 141 14:51:20 -833.984747 1.6869 BFGS: 142 14:51:20 -834.085774 1.6636 BFGS: 143 14:51:20 -834.185980 1.6403 BFGS: 144 14:51:21 -834.285368 1.6172 BFGS: 145 14:51:21 -834.383938 1.5941 BFGS: 146 14:51:22 -834.481693 1.5712 BFGS: 147 14:51:23 -834.578636 1.5483 BFGS: 148 14:51:23 -834.674767 1.5256 BFGS: 149 14:51:24 -834.770090 1.5029 BFGS: 150 14:51:24 -834.864607 1.4803 BFGS: 151 14:51:24 -834.958318 1.4578 BFGS: 152 14:51:25 -835.051228 1.4355 BFGS: 153 14:51:25 -835.143337 1.4132 BFGS: 154 14:51:26 -835.234647 1.3910 BFGS: 155 14:51:26 -835.325161 1.3689 BFGS: 156 14:51:26 -835.414882 1.3469 BFGS: 157 14:51:27 -835.503810 1.3250 BFGS: 158 14:51:27 -835.591948 1.3032 BFGS: 159 14:51:28 -835.679298 1.2815 BFGS: 160 14:51:28 -835.765862 1.2598 BFGS: 161 14:51:28 -835.851642 1.2383 BFGS: 162 14:51:29 -835.936640 1.2169 BFGS: 163 14:51:30 -836.020859 1.1956 BFGS: 164 14:51:30 -836.104300 1.1744 BFGS: 165 14:51:30 -836.186966 1.1533 BFGS: 166 14:51:31 -836.268858 1.1323 BFGS: 167 14:51:31 -836.349979 1.1113 BFGS: 168 14:51:31 -836.430330 1.0905 BFGS: 169 14:51:32 -836.509914 1.0698 BFGS: 170 14:51:32 -836.588733 1.0492 BFGS: 171 14:51:33 -836.666789 1.0287 BFGS: 172 14:51:33 -836.744083 1.0083 BFGS: 173 14:51:34 -836.820618 0.9880 BFGS: 174 14:51:34 -836.896397 0.9678 BFGS: 175 14:51:34 -836.971420 0.9477 BFGS: 176 14:51:35 -837.045690 0.9277 BFGS: 177 14:51:35 -837.119209 0.9078 BFGS: 178 14:51:35 -837.191980 0.8880 BFGS: 179 14:51:36 -837.264003 0.8683 BFGS: 180 14:51:36 -837.335282 0.8487 BFGS: 181 14:51:37 -837.405818 0.8293 BFGS: 182 14:51:37 -837.475613 0.8099 BFGS: 183 14:51:38 -837.544669 0.7906 BFGS: 184 14:51:38 -837.612989 0.7714 BFGS: 185 14:51:38 -837.680574 0.7524 BFGS: 186 14:51:39 -837.747426 0.7334 BFGS: 187 14:51:39 -837.813547 0.7146 BFGS: 188 14:51:39 -837.878940 0.6958 BFGS: 189 14:51:40 -837.943606 0.6772 BFGS: 190 14:51:40 -838.007548 0.6680 BFGS: 191 14:51:40 -838.070902 0.6698 BFGS: 192 14:51:40 -838.133826 0.6716 BFGS: 193 14:51:40 -838.196319 0.6734 BFGS: 194 14:51:41 -838.258381 0.6752 BFGS: 195 14:51:41 -838.320012 0.6769 BFGS: 196 14:51:41 -838.381212 0.6786 BFGS: 197 14:51:42 -838.441980 0.6802 BFGS: 198 14:51:42 -838.502316 0.6819 BFGS: 199 14:51:42 -838.562218 0.6835 BFGS: 200 14:51:43 -838.621685 0.6850 BFGS: 201 14:51:43 -838.680716 0.6866 BFGS: 202 14:51:44 -838.739309 0.6881 BFGS: 203 14:51:44 -838.797463 0.6896 BFGS: 204 14:51:45 -838.855175 0.6911 BFGS: 205 14:51:45 -838.912444 0.6925 BFGS: 206 14:51:45 -838.969268 0.6939 BFGS: 207 14:51:45 -839.025644 0.6953 BFGS: 208 14:51:46 -839.081571 0.6967 BFGS: 209 14:51:46 -839.137046 0.6980 BFGS: 210 14:51:46 -839.192066 0.6993 BFGS: 211 14:51:47 -839.246629 0.7006 BFGS: 212 14:51:47 -839.300733 0.7019 BFGS: 213 14:51:47 -839.354374 0.7031 BFGS: 214 14:51:48 -839.407551 0.7044 BFGS: 215 14:51:49 -839.460259 0.7056 BFGS: 216 14:51:49 -839.512497 0.7067 BFGS: 217 14:51:50 -839.564262 0.7079 BFGS: 218 14:51:50 -839.615549 0.7090 BFGS: 219 14:51:50 -839.666358 0.7101 BFGS: 220 14:51:51 -839.716683 0.7112 BFGS: 221 14:51:51 -839.766523 0.7123 BFGS: 222 14:51:51 -839.815875 0.7133 BFGS: 223 14:51:52 -839.864734 0.7143 BFGS: 224 14:51:52 -839.913099 0.7153 BFGS: 225 14:51:53 -839.960965 0.7163 BFGS: 226 14:51:53 -840.008330 0.7173 BFGS: 227 14:51:54 -840.055190 0.7182 BFGS: 228 14:51:54 -840.101542 0.7191 BFGS: 229 14:51:55 -840.147384 0.7200 BFGS: 230 14:51:55 -840.192711 0.7209 BFGS: 231 14:51:55 -840.237521 0.7217 BFGS: 232 14:51:56 -840.281810 0.7226 BFGS: 233 14:51:56 -840.325574 0.7234 BFGS: 234 14:51:57 -840.368812 0.7242 BFGS: 235 14:51:57 -840.411519 0.7250 BFGS: 236 14:51:57 -840.453692 0.7257 BFGS: 237 14:51:58 -840.495328 0.7265 BFGS: 238 14:51:58 -840.536424 0.7272 BFGS: 239 14:51:59 -840.576976 0.7279 BFGS: 240 14:51:59 -840.616981 0.7286 BFGS: 241 14:51:59 -840.656437 0.7292 BFGS: 242 14:52:00 -840.695339 0.7299 BFGS: 243 14:52:00 -840.733685 0.7305 BFGS: 244 14:52:01 -840.771471 0.7311 BFGS: 245 14:52:01 -840.808695 0.7317 BFGS: 246 14:52:01 -840.845353 0.7323 BFGS: 247 14:52:02 -840.881442 0.7328 BFGS: 248 14:52:02 -840.916958 0.7334 BFGS: 249 14:52:03 -840.951900 0.7339 BFGS: 250 14:52:03 -840.986263 0.7344 BFGS: 251 14:52:03 -841.020045 0.7348 BFGS: 252 14:52:04 -841.053242 0.7353 BFGS: 253 14:52:04 -841.085853 0.7357 BFGS: 254 14:52:05 -841.117873 0.7361 BFGS: 255 14:52:05 -841.149299 0.7365 BFGS: 256 14:52:06 -841.180130 0.7369 BFGS: 257 14:52:06 -841.210361 0.7373 BFGS: 258 14:52:07 -841.239991 0.7376 BFGS: 259 14:52:07 -841.269016 0.7379 BFGS: 260 14:52:08 -841.297434 0.7382 BFGS: 261 14:52:08 -841.325241 0.7385 BFGS: 262 14:52:09 -841.352436 0.7388 BFGS: 263 14:52:09 -841.379015 0.7390 BFGS: 264 14:52:10 -841.404976 0.7392 BFGS: 265 14:52:10 -841.430316 0.7394 BFGS: 266 14:52:10 -841.455034 0.7396 BFGS: 267 14:52:11 -841.479125 0.7397 BFGS: 268 14:52:11 -841.502589 0.7399 BFGS: 269 14:52:12 -841.525423 0.7400 BFGS: 270 14:52:12 -841.547625 0.7401 BFGS: 271 14:52:12 -841.569191 0.7401 BFGS: 272 14:52:13 -841.590122 0.7402 BFGS: 273 14:52:13 -841.610414 0.7402 BFGS: 274 14:52:14 -841.630066 0.7402 BFGS: 275 14:52:14 -841.649077 0.7401 BFGS: 276 14:52:15 -841.667444 0.7401 BFGS: 277 14:52:15 -841.685167 0.7400 BFGS: 278 14:52:15 -841.702245 0.7399 BFGS: 279 14:52:16 -841.718677 0.7397 BFGS: 280 14:52:16 -841.734461 0.7395 BFGS: 281 14:52:17 -841.749600 0.7393 BFGS: 282 14:52:17 -841.764091 0.7391 BFGS: 283 14:52:18 -841.777937 0.7388 BFGS: 284 14:52:18 -841.791139 0.7385 BFGS: 285 14:52:18 -841.803698 0.7382 BFGS: 286 14:52:19 -841.815618 0.7378 BFGS: 287 14:52:19 -841.826904 0.7374 BFGS: 288 14:52:20 -841.837559 0.7369 BFGS: 289 14:52:20 -841.847592 0.7364 BFGS: 290 14:52:21 -841.857011 0.7359 BFGS: 291 14:52:21 -841.865830 0.7353 BFGS: 292 14:52:22 -841.874064 0.7346 BFGS: 293 14:52:23 -841.881734 0.7339 BFGS: 294 14:52:23 -841.888869 0.7331 BFGS: 295 14:52:24 -841.895506 0.7322 BFGS: 296 14:52:24 -841.901697 0.7312 BFGS: 297 14:52:25 -841.907515 0.7301 BFGS: 298 14:52:25 -841.913060 0.7288 BFGS: 299 14:52:26 -841.918479 0.7274 BFGS: 300 14:52:27 -841.923984 0.7258 BFGS: 301 14:52:27 -841.929892 0.7238 BFGS: 302 14:52:28 -841.936677 0.7215 BFGS: 303 14:52:28 -841.945081 0.7184 BFGS: 304 14:52:29 -841.956346 0.7144 BFGS: 305 14:52:29 -841.972897 0.7085 BFGS: 306 14:52:30 -842.001195 0.6981 BFGS: 307 14:52:30 -842.059695 0.6703 BFGS: 308 14:52:31 -842.091396 0.6596 BFGS: 309 14:52:31 -842.114815 0.6545 BFGS: 310 14:52:31 -842.136520 0.6510 BFGS: 311 14:52:32 -842.157682 0.6541 BFGS: 312 14:52:33 -842.178740 0.6574 BFGS: 313 14:52:33 -842.199921 0.6597 BFGS: 314 14:52:33 -842.221361 0.6614 BFGS: 315 14:52:34 -842.243156 0.6628 BFGS: 316 14:52:34 -842.265373 0.6640 BFGS: 317 14:52:35 -842.288071 0.6651 BFGS: 318 14:52:35 -842.311299 0.6660 BFGS: 319 14:52:35 -842.335101 0.6669 BFGS: 320 14:52:36 -842.359521 0.6677 BFGS: 321 14:52:36 -842.384601 0.6685 BFGS: 322 14:52:37 -842.410382 0.6692 BFGS: 323 14:52:37 -842.436907 0.6698 BFGS: 324 14:52:37 -842.464216 0.6704 BFGS: 325 14:52:38 -842.492354 0.6710 BFGS: 326 14:52:38 -842.521363 0.6714 BFGS: 327 14:52:39 -842.551288 0.6718 BFGS: 328 14:52:39 -842.582173 0.6721 BFGS: 329 14:52:39 -842.614065 0.6724 BFGS: 330 14:52:40 -842.647009 0.6725 BFGS: 331 14:52:40 -842.681055 0.6725 BFGS: 332 14:52:41 -842.716251 0.6724 BFGS: 333 14:52:41 -842.752648 0.6722 BFGS: 334 14:52:42 -842.790296 0.6718 BFGS: 335 14:52:42 -842.829250 0.6713 BFGS: 336 14:52:43 -842.869564 0.6706 BFGS: 337 14:52:43 -842.911295 0.6697 BFGS: 338 14:52:44 -842.954503 0.6686 BFGS: 339 14:52:44 -842.999250 0.6673 BFGS: 340 14:52:44 -843.045601 0.6657 BFGS: 341 14:52:45 -843.093625 0.6639 BFGS: 342 14:52:45 -843.143393 0.6617 BFGS: 343 14:52:45 -843.194985 0.6593 BFGS: 344 14:52:46 -843.248482 0.6565 BFGS: 345 14:52:46 -843.303975 0.6533 BFGS: 346 14:52:47 -843.361560 0.6496 BFGS: 347 14:52:47 -843.421346 0.6455 BFGS: 348 14:52:48 -843.483451 0.6408 BFGS: 349 14:52:48 -843.429986 1.4248 BFGS: 350 14:52:49 -843.526978 0.1653 BFGS: 351 14:52:50 -843.561024 0.4108 BFGS: 352 14:52:50 -843.591940 0.5132 BFGS: 353 14:52:51 -843.621737 0.5660 BFGS: 354 14:52:52 -843.650773 0.5745 BFGS: 355 14:52:52 -843.678733 0.5687 BFGS: 356 14:52:53 -843.705682 0.5643 BFGS: 357 14:52:53 -843.731878 0.5606 BFGS: 358 14:52:53 -843.757457 0.5574 BFGS: 359 14:52:54 -843.782492 0.5543 BFGS: 360 14:52:54 -843.807024 0.5514 BFGS: 361 14:52:55 -843.831079 0.5485 BFGS: 362 14:52:55 -843.854674 0.5456 BFGS: 363 14:52:56 -843.877821 0.5428 BFGS: 364 14:52:56 -843.900529 0.5399 BFGS: 365 14:52:56 -843.922806 0.5376 BFGS: 366 14:52:57 -843.944660 0.5381 BFGS: 367 14:52:57 -843.966097 0.5385 BFGS: 368 14:52:58 -843.987126 0.5390 BFGS: 369 14:52:58 -844.007753 0.5394 BFGS: 370 14:52:59 -844.027981 0.5269 BFGS: 371 14:52:59 -844.047496 0.4805 BFGS: 372 14:53:00 -844.065799 0.4457 BFGS: 373 14:53:00 -844.083182 0.4178 BFGS: 374 14:53:01 -844.099781 0.3942 BFGS: 375 14:53:01 -844.115663 0.3734 BFGS: 376 14:53:02 -844.130864 0.3546 BFGS: 377 14:53:02 -844.145405 0.3377 BFGS: 378 14:53:03 -844.159296 0.3216 BFGS: 379 14:53:03 -844.172546 0.3060 BFGS: 380 14:53:03 -844.185157 0.2907 BFGS: 381 14:53:04 -844.197133 0.2757 BFGS: 382 14:53:04 -844.208477 0.2610 BFGS: 383 14:53:05 -844.219190 0.2463 BFGS: 384 14:53:05 -844.229274 0.2318 BFGS: 385 14:53:05 -844.238728 0.2173 BFGS: 386 14:53:05 -844.247556 0.2029 BFGS: 387 14:53:06 -844.255756 0.1885 BFGS: 388 14:53:06 -844.263330 0.1742 BFGS: 389 14:53:07 -844.270280 0.1598 BFGS: 390 14:53:07 -844.276604 0.1454 BFGS: 391 14:53:08 -844.282305 0.1311 BFGS: 392 14:53:08 -844.287382 0.1168 BFGS: 393 14:53:08 -844.291837 0.1025 BFGS: 394 14:53:09 -844.295670 0.0881 BFGS: 395 14:53:09 -844.298881 0.0736 BFGS: 396 14:53:09 -844.301470 0.0590 BFGS: 397 14:53:10 -844.303439 0.0442 BFGS: 398 14:53:10 -844.304786 0.0291 BFGS: 399 14:53:11 -844.305512 0.0135 BFGS: 400 14:53:11 -844.305650 0.0023 BFGS: 401 14:53:12 -844.305651 0.0015 BFGS: 402 14:53:12 -844.305651 0.0001 BFGS: 403 14:53:13 -844.305651 0.0000 BFGS: 404 14:53:13 -844.305651 0.0000 BFGS: 405 14:53:13 -844.305651 0.0000 BFGS: 406 14:53:14 -844.305651 0.0000 BFGS: 407 14:53:14 -844.305651 0.0000 BFGS: 408 14:53:15 -844.305651 0.0000 Minimization converged after 408 steps. Maximum force component: 5.834522410925566e-10 eV/Angstrom Maximum stress component: 2.6387740921009864e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[7.70471609e-01 1.67185392e-32 1.21372047e-32] [2.29528391e-01 5.00000000e-01 5.00000000e-01] [7.29528391e-01 5.00000000e-01 0.00000000e+00] [2.70471609e-01 1.88574665e-32 5.00000000e-01] [1.00000000e+00 7.70471609e-01 0.00000000e+00] [5.00000000e-01 2.29528391e-01 5.00000000e-01] [1.00000000e+00 7.29528391e-01 5.00000000e-01] [5.00000000e-01 2.70471609e-01 1.78875251e-32] [1.00000000e+00 0.00000000e+00 7.70471609e-01] [5.00000000e-01 5.00000000e-01 2.29528391e-01] [5.00000000e-01 0.00000000e+00 7.29528391e-01] [1.00000000e+00 5.00000000e-01 2.70471609e-01] [7.50000000e-01 2.04716088e-02 7.50000000e-01] [2.50000000e-01 4.79528391e-01 2.50000000e-01] [2.50000000e-01 9.79528391e-01 7.50000000e-01] [7.50000000e-01 5.20471609e-01 2.50000000e-01] [5.20471609e-01 2.50000000e-01 7.50000000e-01] [9.79528391e-01 7.50000000e-01 2.50000000e-01] [4.79528391e-01 2.50000000e-01 2.50000000e-01] [2.04716088e-02 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 9.79528391e-01] [2.50000000e-01 7.50000000e-01 5.20471609e-01] [7.50000000e-01 7.50000000e-01 2.04716088e-02] [2.50000000e-01 2.50000000e-01 4.79528391e-01] [7.70471609e-01 5.00000000e-01 5.00000000e-01] [2.29528391e-01 0.00000000e+00 0.00000000e+00] [7.29528391e-01 0.00000000e+00 5.00000000e-01] [2.70471609e-01 5.00000000e-01 0.00000000e+00] [1.00000000e+00 2.70471609e-01 5.00000000e-01] [5.00000000e-01 7.29528391e-01 0.00000000e+00] [1.00000000e+00 2.29528391e-01 0.00000000e+00] [5.00000000e-01 7.70471609e-01 5.00000000e-01] [5.20471609e-01 7.50000000e-01 2.50000000e-01] [9.79528391e-01 2.50000000e-01 7.50000000e-01] [4.79528391e-01 7.50000000e-01 7.50000000e-01] [2.04716088e-02 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 4.79528391e-01] [2.50000000e-01 2.50000000e-01 2.04716088e-02] [7.50000000e-01 2.50000000e-01 5.20471609e-01] [2.50000000e-01 7.50000000e-01 9.79528391e-01] [5.00000000e-01 0.00000000e+00 2.70471609e-01] [1.00000000e+00 5.00000000e-01 7.29528391e-01] [1.00000000e+00 0.00000000e+00 2.29528391e-01] [5.00000000e-01 5.00000000e-01 7.70471609e-01] [2.50000000e-01 2.04716088e-02 2.50000000e-01] [7.50000000e-01 4.79528391e-01 7.50000000e-01] [7.50000000e-01 9.79528391e-01 2.50000000e-01] [2.50000000e-01 5.20471609e-01 7.50000000e-01] [1.25000000e-01 8.05108039e-01 4.44891961e-01] [8.75000000e-01 6.94891961e-01 9.44891961e-01] [3.75000000e-01 3.05108039e-01 5.55108039e-01] [6.25000000e-01 1.94891961e-01 5.51080387e-02] [4.44891961e-01 1.25000000e-01 8.05108039e-01] [9.44891961e-01 8.75000000e-01 6.94891961e-01] [5.55108039e-01 3.75000000e-01 3.05108039e-01] [5.51080387e-02 6.25000000e-01 1.94891961e-01] [8.05108039e-01 4.44891961e-01 1.25000000e-01] [6.94891961e-01 9.44891961e-01 8.75000000e-01] [3.05108039e-01 5.55108039e-01 3.75000000e-01] [1.94891961e-01 5.51080387e-02 6.25000000e-01] [1.25000000e-01 3.05108039e-01 9.44891961e-01] [8.75000000e-01 1.94891961e-01 4.44891961e-01] [3.75000000e-01 8.05108039e-01 5.51080387e-02] [6.25000000e-01 6.94891961e-01 5.55108039e-01] [4.44891961e-01 6.25000000e-01 3.05108039e-01] [9.44891961e-01 3.75000000e-01 1.94891961e-01] [5.55108039e-01 8.75000000e-01 8.05108039e-01] [5.51080387e-02 1.25000000e-01 6.94891961e-01] [8.05108039e-01 9.44891961e-01 6.25000000e-01] [6.94891961e-01 4.44891961e-01 3.75000000e-01] [3.05108039e-01 5.51080387e-02 8.75000000e-01] [1.94891961e-01 5.55108039e-01 1.25000000e-01] [6.25000000e-01 8.05108039e-01 9.44891961e-01] [3.75000000e-01 6.94891961e-01 4.44891961e-01] [8.75000000e-01 3.05108039e-01 5.51080387e-02] [1.25000000e-01 1.94891961e-01 5.55108039e-01] [9.44891961e-01 1.25000000e-01 3.05108039e-01] [4.44891961e-01 8.75000000e-01 1.94891961e-01] [5.51080387e-02 3.75000000e-01 8.05108039e-01] [5.55108039e-01 6.25000000e-01 6.94891961e-01] [3.05108039e-01 4.44891961e-01 6.25000000e-01] [1.94891961e-01 9.44891961e-01 3.75000000e-01] [8.05108039e-01 5.55108039e-01 8.75000000e-01] [6.94891961e-01 5.51080387e-02 1.25000000e-01] [6.25000000e-01 3.05108039e-01 4.44891961e-01] [3.75000000e-01 1.94891961e-01 9.44891961e-01] [8.75000000e-01 8.05108039e-01 5.55108039e-01] [1.25000000e-01 6.94891961e-01 5.51080387e-02] [9.44891961e-01 6.25000000e-01 8.05108039e-01] [4.44891961e-01 3.75000000e-01 6.94891961e-01] [5.51080387e-02 8.75000000e-01 3.05108039e-01] [5.55108039e-01 1.25000000e-01 1.94891961e-01] [3.05108039e-01 9.44891961e-01 1.25000000e-01] [1.94891961e-01 4.44891961e-01 8.75000000e-01] [8.05108039e-01 5.51080387e-02 3.75000000e-01] [6.94891961e-01 5.55108039e-01 6.25000000e-01] [1.25000000e-01 9.79128827e-01 2.70871173e-01] [8.75000000e-01 5.20871173e-01 7.70871173e-01] [3.75000000e-01 4.79128827e-01 7.29128827e-01] [6.25000000e-01 2.08711732e-02 2.29128827e-01] [2.70871173e-01 1.25000000e-01 9.79128827e-01] [7.70871173e-01 8.75000000e-01 5.20871173e-01] [7.29128827e-01 3.75000000e-01 4.79128827e-01] [2.29128827e-01 6.25000000e-01 2.08711732e-02] [9.79128827e-01 2.70871173e-01 1.25000000e-01] [5.20871173e-01 7.70871173e-01 8.75000000e-01] [4.79128827e-01 7.29128827e-01 3.75000000e-01] [2.08711732e-02 2.29128827e-01 6.25000000e-01] [1.25000000e-01 4.79128827e-01 7.70871173e-01] [8.75000000e-01 2.08711732e-02 2.70871173e-01] [3.75000000e-01 9.79128827e-01 2.29128827e-01] [6.25000000e-01 5.20871173e-01 7.29128827e-01] [2.70871173e-01 6.25000000e-01 4.79128827e-01] [7.70871173e-01 3.75000000e-01 2.08711732e-02] [7.29128827e-01 8.75000000e-01 9.79128827e-01] [2.29128827e-01 1.25000000e-01 5.20871173e-01] [9.79128827e-01 7.70871173e-01 6.25000000e-01] [5.20871173e-01 2.70871173e-01 3.75000000e-01] [4.79128827e-01 2.29128827e-01 8.75000000e-01] [2.08711732e-02 7.29128827e-01 1.25000000e-01] [6.25000000e-01 9.79128827e-01 7.70871173e-01] [3.75000000e-01 5.20871173e-01 2.70871173e-01] [8.75000000e-01 4.79128827e-01 2.29128827e-01] [1.25000000e-01 2.08711732e-02 7.29128827e-01] [7.70871173e-01 1.25000000e-01 4.79128827e-01] [2.70871173e-01 8.75000000e-01 2.08711732e-02] [2.29128827e-01 3.75000000e-01 9.79128827e-01] [7.29128827e-01 6.25000000e-01 5.20871173e-01] [4.79128827e-01 2.70871173e-01 6.25000000e-01] [2.08711732e-02 7.70871173e-01 3.75000000e-01] [9.79128827e-01 7.29128827e-01 8.75000000e-01] [5.20871173e-01 2.29128827e-01 1.25000000e-01] [6.25000000e-01 4.79128827e-01 2.70871173e-01] [3.75000000e-01 2.08711732e-02 7.70871173e-01] [8.75000000e-01 9.79128827e-01 7.29128827e-01] [1.25000000e-01 5.20871173e-01 2.29128827e-01] [7.70871173e-01 6.25000000e-01 9.79128827e-01] [2.70871173e-01 3.75000000e-01 5.20871173e-01] [2.29128827e-01 8.75000000e-01 4.79128827e-01] [7.29128827e-01 1.25000000e-01 2.08711732e-02] [4.79128827e-01 7.70871173e-01 1.25000000e-01] [2.08711732e-02 2.70871173e-01 8.75000000e-01] [9.79128827e-01 2.29128827e-01 3.75000000e-01] [5.20871173e-01 7.29128827e-01 6.25000000e-01]] cellpar = Cell([[12.807214296269537, -3.36840149242982e-32, -2.0348700617102868e-32], [5.261936370197158e-33, 12.807214296269537, -2.8543414984353734e-18], [2.0362301270630415e-32, -2.854341498435346e-18, 12.807214296269537]]) forces = [[-5.83452241e-10 1.99957399e-29 -5.05155533e-30] [ 5.83452241e-10 -3.78866650e-29 -3.36770355e-29] [ 5.83452241e-10 -2.69416284e-29 5.38832569e-29] [-5.83452241e-10 1.34708142e-29 2.69416284e-29] [-2.69416284e-29 -5.83452241e-10 1.63710929e-28] [ 2.69416284e-29 5.83452241e-10 -1.56975522e-28] [ 4.71478498e-29 5.83452241e-10 -1.83917151e-28] [-2.39715562e-43 -5.83452241e-10 1.43504708e-28] [ 1.34708142e-29 6.26798227e-29 -5.83452241e-10] [-2.02062213e-29 -1.70446336e-28 5.83452241e-10] [-2.69416284e-29 -2.22673801e-29 5.83452241e-10] [ 6.73540711e-30 1.50240115e-28 -5.83452241e-10] [-6.73540711e-30 -5.83452241e-10 1.16563080e-28] [ 7.32475523e-29 5.83452241e-10 -4.01975956e-28] [-3.36770355e-29 5.83452241e-10 -2.24329593e-28] [-5.38832569e-29 -5.83452241e-10 2.10858779e-28] [-5.83452241e-10 2.69416284e-28 -6.73540711e-30] [ 5.83452241e-10 2.69416284e-29 5.38832569e-29] [ 5.83452241e-10 2.69416284e-29 -4.04124427e-29] [-5.83452241e-10 -3.26667245e-28 -7.07217746e-29] [-1.21237328e-28 -8.96214512e-29 5.83452241e-10] [ 1.61649771e-28 7.61506370e-29 -5.83452241e-10] [ 5.38832569e-29 6.26798227e-29 -5.83452241e-10] [-5.72509604e-29 -7.78344887e-29 5.83452241e-10] [-5.83452241e-10 3.36770355e-30 -2.02062213e-29] [ 5.83452241e-10 -2.69416284e-29 -9.27010184e-43] [ 5.83452241e-10 -2.69416284e-29 5.38832569e-29] [-5.83452241e-10 -2.69416284e-29 9.27022193e-43] [-4.46220721e-29 -5.83452241e-10 1.61185152e-28] [ 7.40894782e-29 5.83452241e-10 -1.72130188e-28] [-1.34708142e-29 5.83452241e-10 -1.70446336e-28] [-2.39715562e-43 -5.83452241e-10 1.56975522e-28] [-5.83452241e-10 -8.08248853e-29 -1.41443549e-28] [ 5.83452241e-10 2.35739249e-29 6.06186640e-29] [ 5.83452241e-10 3.23299541e-28 1.54914364e-28] [-5.83452241e-10 -2.96357913e-28 6.73540711e-29] [ 9.27635787e-43 -1.03092265e-28 5.83452241e-10] [-6.73540711e-29 1.09827673e-28 -5.83452241e-10] [-7.07217746e-29 2.81608613e-29 -5.83452241e-10] [-1.34708142e-29 -6.94152299e-29 5.83452241e-10] [ 3.36770355e-30 1.26666190e-28 -5.83452241e-10] [-4.04124427e-29 -1.60343226e-28 5.83452241e-10] [-3.36770355e-29 -1.30033894e-28 5.83452241e-10] [-1.34708142e-29 1.03092265e-28 -5.83452241e-10] [-1.34708142e-29 -5.83452241e-10 1.30033894e-28] [ 6.73540711e-29 5.83452241e-10 -1.03092265e-28] [-2.69416284e-29 5.83452241e-10 -4.12920992e-28] [-1.34708142e-29 -5.83452241e-10 2.27697297e-28] [ 2.69416284e-29 -4.00673957e-10 4.00673957e-10] [ 1.07766514e-28 4.00673957e-10 4.00673957e-10] [-1.07766514e-28 -4.00673957e-10 -4.00673957e-10] [-5.38832569e-29 4.00673957e-10 -4.00673957e-10] [ 4.00673957e-10 3.54148743e-29 -4.00673957e-10] [ 4.00673957e-10 -1.43181388e-28 4.00673957e-10] [-4.00673957e-10 2.19440601e-29 -4.00673957e-10] [-4.00673957e-10 -2.24006273e-28 4.00673957e-10] [-4.00673957e-10 4.00673957e-10 -1.56652202e-28] [ 4.00673957e-10 4.00673957e-10 -1.43181388e-28] [-4.00673957e-10 -4.00673957e-10 6.57242063e-29] [ 4.00673957e-10 -4.00673957e-10 -5.88808253e-29] [ 4.58007683e-28 -4.00673957e-10 4.00673957e-10] [ 7.40894782e-29 4.00673957e-10 4.00673957e-10] [ 5.38832569e-29 -4.00673957e-10 -4.00673957e-10] [-6.73540711e-29 4.00673957e-10 -4.00673957e-10] [ 4.00673957e-10 3.85656044e-28 -4.00673957e-10] [ 4.00673957e-10 -4.88856885e-29 4.00673957e-10] [-4.00673957e-10 1.02768945e-28 -4.00673957e-10] [-4.00673957e-10 -1.16239760e-28 4.00673957e-10] [-4.00673957e-10 4.00673957e-10 -4.88856885e-29] [ 4.00673957e-10 4.00673957e-10 -4.88856885e-29] [-4.00673957e-10 -4.00673957e-10 3.54148743e-29] [ 4.00673957e-10 -4.00673957e-10 7.24596134e-29] [ 5.38832569e-29 -4.00673957e-10 4.00673957e-10] [-5.38832569e-29 4.00673957e-10 4.00673957e-10] [ 1.95326806e-28 -4.00673957e-10 -4.00673957e-10] [-1.07766514e-28 4.00673957e-10 -4.00673957e-10] [ 4.00673957e-10 1.97064645e-28 -4.00673957e-10] [ 4.00673957e-10 -1.70123016e-28 4.00673957e-10] [-4.00673957e-10 1.56652202e-28 -4.00673957e-10] [-4.00673957e-10 -2.19440601e-29 4.00673957e-10] [-4.00673957e-10 4.00673957e-10 4.54100110e-29] [ 4.00673957e-10 4.00673957e-10 -2.64418716e-28] [-4.00673957e-10 -4.00673957e-10 3.54148743e-29] [ 4.00673957e-10 -4.00673957e-10 -1.26234896e-28] [ 3.03093320e-29 -4.00673957e-10 4.00673957e-10] [ 2.15533027e-28 4.00673957e-10 4.00673957e-10] [-4.04124427e-29 -4.00673957e-10 -4.00673957e-10] [ 9.42956995e-29 4.00673957e-10 -4.00673957e-10] [ 4.00673957e-10 -3.19391968e-29 -4.00673957e-10] [ 4.00673957e-10 -1.29710574e-28 4.00673957e-10] [-4.00673957e-10 -5.88808253e-29 -4.00673957e-10] [-4.00673957e-10 -1.43181388e-28 4.00673957e-10] [-4.00673957e-10 4.00673957e-10 -2.44212495e-28] [ 4.00673957e-10 4.00673957e-10 -1.43181388e-28] [-4.00673957e-10 -4.00673957e-10 8.47324584e-30] [ 4.00673957e-10 -4.00673957e-10 1.97064645e-28] [-1.68385178e-30 -1.81760959e-10 1.81760959e-10] [ 1.78909251e-30 1.81760959e-10 1.81760959e-10] [-1.68385178e-30 -1.81760959e-10 -1.81760959e-10] [-5.05155533e-30 1.81760959e-10 -1.81760959e-10] [ 1.81760959e-10 3.04059208e-29 -1.81760959e-10] [ 1.81760959e-10 -4.21928833e-29 1.81760959e-10] [-1.81760959e-10 3.71413280e-29 -1.81760959e-10] [-1.81760959e-10 -3.29316985e-29 1.81760959e-10] [-1.81760959e-10 1.81760959e-10 -4.55605868e-29] [ 1.81760959e-10 1.81760959e-10 -4.05090315e-29] [-1.81760959e-10 -1.81760959e-10 3.62994021e-29] [ 1.81760959e-10 -1.81760959e-10 4.97702163e-29] [ 4.20962944e-30 -1.81760959e-10 1.81760959e-10] [ 2.10481472e-30 1.81760959e-10 1.81760959e-10] [-1.01031107e-29 -1.81760959e-10 -1.81760959e-10] [ 5.05155533e-30 1.81760959e-10 -1.81760959e-10] [ 1.81760959e-10 3.95618649e-29 -1.81760959e-10] [ 1.81760959e-10 -3.71413280e-29 1.81760959e-10] [-1.81760959e-10 3.71413280e-29 -1.81760959e-10] [-1.81760959e-10 -4.05090315e-29 1.81760959e-10] [-1.81760959e-10 1.81760959e-10 -4.72444386e-29] [ 1.81760959e-10 1.81760959e-10 -4.87178089e-29] [-1.81760959e-10 -1.81760959e-10 4.89282904e-29] [ 1.81760959e-10 -1.81760959e-10 4.05090315e-29] [ 1.68385178e-30 -1.81760959e-10 1.81760959e-10] [ 3.63661128e-43 1.81760959e-10 1.81760959e-10] [-1.68385178e-30 -1.81760959e-10 -1.81760959e-10] [ 4.20962944e-30 1.81760959e-10 -1.81760959e-10] [ 1.81760959e-10 3.54574762e-29 -1.81760959e-10] [ 1.81760959e-10 -5.06121422e-29 1.81760959e-10] [-1.81760959e-10 2.87220691e-29 -1.81760959e-10] [-1.81760959e-10 -4.13509574e-29 1.81760959e-10] [-1.81760959e-10 1.81760959e-10 -3.88251797e-29] [ 1.81760959e-10 1.81760959e-10 -3.71413280e-29] [-1.81760959e-10 -1.81760959e-10 3.71413280e-29] [ 1.81760959e-10 -1.81760959e-10 3.88251797e-29] [-1.01031107e-29 -1.81760959e-10 1.81760959e-10] [ 3.63661128e-43 1.81760959e-10 1.81760959e-10] [-2.94674061e-30 -1.81760959e-10 -1.81760959e-10] [ 1.68385178e-30 1.81760959e-10 -1.81760959e-10] [ 1.81760959e-10 4.34557721e-29 -1.81760959e-10] [ 1.81760959e-10 -4.38767351e-29 1.81760959e-10] [-1.81760959e-10 4.05090315e-29 -1.81760959e-10] [-1.81760959e-10 -5.39798457e-29 1.81760959e-10] [-1.81760959e-10 1.81760959e-10 -4.05090315e-29] [ 1.81760959e-10 1.81760959e-10 -3.88251797e-29] [-1.81760959e-10 -1.81760959e-10 4.27190870e-29] [ 1.81760959e-10 -1.81760959e-10 3.79832538e-29]] stress = [ 2.63877409e-11 2.63877409e-11 2.63877409e-11 1.86810866e-30 -1.75989948e-59 4.15938710e-61] energy per atom = -5.86323368494667 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0